diff --git a/.github/workflows/claude-code-review.yml b/.github/workflows/claude-code-review.yml
new file mode 100644
index 000000000..b5e8cfd4d
--- /dev/null
+++ b/.github/workflows/claude-code-review.yml
@@ -0,0 +1,44 @@
+name: Claude Code Review
+
+on:
+ pull_request:
+ types: [opened, synchronize, ready_for_review, reopened]
+ # Optional: Only run on specific file changes
+ # paths:
+ # - "src/**/*.ts"
+ # - "src/**/*.tsx"
+ # - "src/**/*.js"
+ # - "src/**/*.jsx"
+
+jobs:
+ claude-review:
+ # Optional: Filter by PR author
+ # if: |
+ # github.event.pull_request.user.login == 'external-contributor' ||
+ # github.event.pull_request.user.login == 'new-developer' ||
+ # github.event.pull_request.author_association == 'FIRST_TIME_CONTRIBUTOR'
+
+ runs-on: ubuntu-latest
+ permissions:
+ contents: read
+ pull-requests: read
+ issues: read
+ id-token: write
+
+ steps:
+ - name: Checkout repository
+ uses: actions/checkout@v4
+ with:
+ fetch-depth: 1
+
+ - name: Run Claude Code Review
+ id: claude-review
+ uses: anthropics/claude-code-action@v1
+ with:
+ claude_code_oauth_token: ${{ secrets.CLAUDE_CODE_OAUTH_TOKEN }}
+ plugin_marketplaces: 'https://github.com/anthropics/claude-code.git'
+ plugins: 'code-review@claude-code-plugins'
+ prompt: '/code-review:code-review ${{ github.repository }}/pull/${{ github.event.pull_request.number }}'
+ # See https://github.com/anthropics/claude-code-action/blob/main/docs/usage.md
+ # or https://code.claude.com/docs/en/cli-reference for available options
+
diff --git a/.github/workflows/claude.yml b/.github/workflows/claude.yml
new file mode 100644
index 000000000..6b15fac7a
--- /dev/null
+++ b/.github/workflows/claude.yml
@@ -0,0 +1,50 @@
+name: Claude Code
+
+on:
+ issue_comment:
+ types: [created]
+ pull_request_review_comment:
+ types: [created]
+ issues:
+ types: [opened, assigned]
+ pull_request_review:
+ types: [submitted]
+
+jobs:
+ claude:
+ if: |
+ (github.event_name == 'issue_comment' && contains(github.event.comment.body, '@claude')) ||
+ (github.event_name == 'pull_request_review_comment' && contains(github.event.comment.body, '@claude')) ||
+ (github.event_name == 'pull_request_review' && contains(github.event.review.body, '@claude')) ||
+ (github.event_name == 'issues' && (contains(github.event.issue.body, '@claude') || contains(github.event.issue.title, '@claude')))
+ runs-on: ubuntu-latest
+ permissions:
+ contents: read
+ pull-requests: read
+ issues: read
+ id-token: write
+ actions: read # Required for Claude to read CI results on PRs
+ steps:
+ - name: Checkout repository
+ uses: actions/checkout@v4
+ with:
+ fetch-depth: 1
+
+ - name: Run Claude Code
+ id: claude
+ uses: anthropics/claude-code-action@v1
+ with:
+ claude_code_oauth_token: ${{ secrets.CLAUDE_CODE_OAUTH_TOKEN }}
+
+ # This is an optional setting that allows Claude to read CI results on PRs
+ additional_permissions: |
+ actions: read
+
+ # Optional: Give a custom prompt to Claude. If this is not specified, Claude will perform the instructions specified in the comment that tagged it.
+ # prompt: 'Update the pull request description to include a summary of changes.'
+
+ # Optional: Add claude_args to customize behavior and configuration
+ # See https://github.com/anthropics/claude-code-action/blob/main/docs/usage.md
+ # or https://code.claude.com/docs/en/cli-reference for available options
+ # claude_args: '--allowed-tools Bash(gh pr *)'
+
diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index af0a4a02d..37a51b5ac 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -27,7 +27,8 @@ repos:
rev: v2.1.0
hooks:
- id: mypy
- <<: *skip_docs
+ # type-check the ``doped`` package + test modules directly under ``tests/``:
+ files: ^(doped/|tests/[^/]+\.py$)
additional_dependencies:
- numpy
- pandas
diff --git a/docs/GPAW_Support.rst b/docs/GPAW_Support.rst
new file mode 100644
index 000000000..a7e9fcc5c
--- /dev/null
+++ b/docs/GPAW_Support.rst
@@ -0,0 +1,109 @@
+GPAW Support
+====================================
+
+``doped`` provides comprehensive support for defect calculations using `GPAW `_,
+a Density Functional Theory (DFT) Python code based on the projector-augmented wave (PAW) method.
+This support includes automated input generation, parsing of calculation results, and
+integration with the full ``doped`` defect analysis workflow.
+
+Installation & Requirements
+---------------------------
+
+To use the GPAW interface, you must have GPAW installed in your Python environment:
+
+.. code-block:: bash
+
+ pip install gpaw
+
+For the Kumagai (eFNV) charge correction, ``pydefect`` is also required:
+
+.. code-block:: bash
+
+ pip install pydefect
+
+Workflow Overview
+-----------------
+
+The workflow for GPAW defect calculations follows the standard ``doped`` logic:
+
+1. **Generation**: Generate defect structures using ``DefectsGenerator``.
+2. **Input Preparation**: Write GPAW Python scripts and structure files using ``GPAWDefectRelaxSet``.
+3. **Execution**: Run the calculations using GPAW (typically via ``mpirun``).
+4. **Parsing**: Parse the results (``.gpw(.gz)`` files) using ``GPAWDefectsParser``.
+5. **Analysis**: Perform thermodynamic analysis and plotting.
+
+Input Generation
+----------------
+
+The ``GPAWDefectRelaxSet`` class is used to generate the necessary files for a GPAW relaxation.
+It produces a ``relax.py`` script and a ``structure.cif`` file.
+
+.. code-block:: python
+
+ from doped.gpaw import GPAWDefectRelaxSet
+ from pymatgen.core.structure import Structure
+
+ # Load your supercell structure
+ structure = Structure.from_file("POSCAR")
+
+ # Define GPAW settings
+ gpaw_settings = {
+ "mode": {"name": "pw", "ecut": 400},
+ "xc": "PBE",
+ "kpts": {"size": (2, 2, 2), "gamma": True},
+ }
+
+ # Initialize the relax set for a +1 charge state
+ relax_set = GPAWDefectRelaxSet(structure, charge_state=1, gpaw_settings=gpaw_settings)
+
+ # Write files to a directory
+ relax_set.write_input("calculation_folder")
+
+Parsing Results
+---------------
+
+Once calculations are complete, ``doped`` can parse the resulting ``relaxed.gpw(.gz)`` files.
+The ``GPAWDefectsParser`` can handle multiple defect folders at once.
+
+.. code-block:: python
+
+ from doped.gpaw import GPAWDefectsParser
+
+ # Initialize the parser
+ # output_path: directory containing defect folders
+ # bulk_path: directory containing the bulk reference calculation
+ parser = GPAWDefectsParser(
+ output_path=".",
+ bulk_path="calculation_bulk",
+ dielectric=10.0 # Required for charge corrections
+ )
+
+ # Parse all defects
+ defect_dict = parser.parse_all()
+
+Finite-Size Corrections
+-----------------------
+
+GPAW calculations of charged defects require finite-size corrections to account for periodic image interactions. ``doped`` supports both the **Kumagai (eFNV)** correction (highly recommended) and the standard **Freysoldt-Neugebauer-Van de Walle (FNV)** correction for GPAW.
+
+Anisotropic Systems (2D/1D)
+~~~~~~~~~~~~~~~~~~~~~~~~~~~
+
+For anisotropic systems like 2D materials (e.g., graphene, MoS2), the default sampling radius
+calculation in standard tools often fails by setting a radius that encompasses the entire cell.
+``doped`` implements an improved radius calculation:
+
+- It automatically determines the optimal ``defect_region_radius`` based on the inscribed
+ sphere of the supercell (half the shortest distance between parallel planes).
+- It includes safety checks to prevent errors when the sampling region is small or empty.
+
+Detailed API
+------------
+
+For more specific information on classes and functions, see the :ref:`doped.gpaw module` documentation.
+
+Example Script
+--------------
+
+An end-to-end example of generating and parsing GPAW defects can be found in the
+``examples/Graphene_with_GPAW`` directory of the ``doped`` repository.
diff --git a/docs/GPAW_tutorial.ipynb b/docs/GPAW_tutorial.ipynb
new file mode 120000
index 000000000..c3bc510bf
--- /dev/null
+++ b/docs/GPAW_tutorial.ipynb
@@ -0,0 +1 @@
+../examples/GPAW_tutorial.ipynb
\ No newline at end of file
diff --git a/docs/Tutorials.rst b/docs/Tutorials.rst
index fe3b6e704..8e7c86a2e 100644
--- a/docs/Tutorials.rst
+++ b/docs/Tutorials.rst
@@ -42,3 +42,4 @@ tutorials:
GGA_workflow_tutorial
CCD_NEB_tutorial
stenciling_tutorial
+ GPAW_tutorial
diff --git a/docs/doped.gpaw.rst b/docs/doped.gpaw.rst
new file mode 100644
index 000000000..9e80a1762
--- /dev/null
+++ b/docs/doped.gpaw.rst
@@ -0,0 +1,6 @@
+doped.gpaw module
+=================================================
+.. automodule:: doped.gpaw
+ :members:
+ :undoc-members:
+ :show-inheritance:
diff --git a/docs/doped.rst b/docs/doped.rst
index 2e8e0c1df..3d07356c5 100644
--- a/docs/doped.rst
+++ b/docs/doped.rst
@@ -14,6 +14,7 @@ Modules
doped.core
doped.corrections
doped.generation
+ doped.gpaw
doped.init
doped.thermodynamics
doped.utils
diff --git a/docs/index.rst b/docs/index.rst
index b2dd443a6..fa71c40e4 100644
--- a/docs/index.rst
+++ b/docs/index.rst
@@ -266,6 +266,7 @@ Thanks to `Chaoqun Zhang `__ for uploading the
Installation
Python API
+ GPAW_Support
Tutorials
Tips
Code Overview & Workflow Diagrams
diff --git a/doped/core.py b/doped/core.py
index e4f4d0859..756738604 100644
--- a/doped/core.py
+++ b/doped/core.py
@@ -631,7 +631,11 @@ def get_kumagai_correction(
)
# correction energy error can be estimated from standard error of the mean:
- correction_error = sem(sampled_pot_diff_array) * abs(self.charge_state)
+ if sampled_pot_diff_array.size > 0:
+ correction_error = sem(sampled_pot_diff_array) * abs(self.charge_state)
+ else:
+ correction_error = np.nan
+
self.corrections_metadata.update({"kumagai_charge_correction_error": correction_error})
return self._check_correction_error_and_return_output(
efnv_correction_output,
diff --git a/doped/corrections.py b/doped/corrections.py
index cd7b9822c..a91778280 100644
--- a/doped/corrections.py
+++ b/doped/corrections.py
@@ -62,7 +62,6 @@
get_core_potentials_from_outcar,
get_locpot,
get_site_mapping_indices,
- get_wigner_seitz_radius,
)
from doped.utils.plotting import doped_plot_style, format_defect_name
@@ -464,6 +463,7 @@ def doped_make_efnv_correction(
dielectric_tensor: np.ndarray,
defect_coords: np.ndarray | list,
defect_region_radius: float | None = None,
+ radius_method: str = "min",
accuracy: float = defaults.ewald_accuracy,
unit_conversion: float = 180.95128169876497,
excluded_indices: list | None = None,
@@ -522,7 +522,19 @@ def ewald_rec(self, coord) -> float:
point_charge_correction = -ewald.lattice_energy * charge**2 if charge else 0.0
if defect_region_radius is None:
- defect_region_radius = get_wigner_seitz_radius(lattice)
+ # 0.5 * np.pi / norm evaluates to d/4 (half the inscribed sphere radius)
+ distances = [
+ 0.5 * np.pi / np.linalg.norm(lattice.reciprocal_lattice.matrix[i]) for i in range(3)
+ ]
+
+ if radius_method.lower() == "min":
+ defect_region_radius = np.min(distances)
+ elif radius_method.lower() == "max":
+ defect_region_radius = np.max(distances)
+ elif radius_method.lower() == "average":
+ defect_region_radius = np.mean(distances)
+ else:
+ raise ValueError("radius_method must be 'min', 'max', or 'average'")
for site, rel_coord in zip(sites, rel_coords, strict=False):
if site.distance > defect_region_radius:
@@ -609,6 +621,7 @@ def ewald_rec(self, coord) -> float:
"defect_coords", _get_defect_supercell_frac_coords(defect_entry)
), # _relaxed_ defect coords (except for vacancies)
defect_region_radius=defect_region_radius,
+ radius_method=kwargs.pop("radius_method", "min"),
excluded_indices=excluded_indices,
**kwargs,
)
diff --git a/doped/gpaw.py b/doped/gpaw.py
new file mode 100644
index 000000000..343356cc1
--- /dev/null
+++ b/doped/gpaw.py
@@ -0,0 +1,519 @@
+"""
+Code to generate and parse GPAW defect calculations.
+"""
+
+import os
+from typing import Any
+
+import numpy as np
+from pymatgen.core.structure import Structure
+from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
+from pymatgen.io.ase import AseAtomsAdaptor
+from scipy.interpolate import RegularGridInterpolator
+
+from doped.analysis import defect_from_structures
+from doped.core import Defect, DefectEntry
+from doped.utils.parsing import _get_defect_supercell
+
+
+class GPAWDefectRelaxSet:
+ """
+ Class for generating input files (Python scripts) for GPAW defect
+ relaxation.
+ """
+
+ def __init__(
+ self,
+ defect_entry: DefectEntry | Structure,
+ charge_state: int | None = None,
+ gpaw_settings: dict[str, Any] | None = None,
+ **kwargs,
+ ):
+ """
+ Args:
+ defect_entry (DefectEntry, Structure):
+ doped/pymatgen DefectEntry or Structure object.
+ charge_state (int):
+ Charge state of the defect. Overrides DefectEntry.charge_state.
+ gpaw_settings (dict):
+ Dictionary of GPAW settings. Defaults used if not specified:
+ - "mode": {"name": "pw", "ecut": 400}
+ - "xc": "PBE"
+ - "kpts": {"size": (1, 1, 1), "gamma": True}
+ - "txt": "gpaw_output.txt"
+ - "spinpol": True
+ - "fmax": 0.05
+ - "optimizer": "BFGS"
+ **kwargs:
+ Additional keyword arguments.
+ """
+ self.defect_entry = defect_entry
+ self.charge_state = charge_state
+ if self.charge_state is None:
+ self.charge_state = kwargs.get("charge") # Catch it if passed as kwarg
+ if self.charge_state is None and isinstance(self.defect_entry, DefectEntry):
+ self.charge_state = self.defect_entry.charge_state
+
+ self.gpaw_settings = gpaw_settings or {}
+ self.kwargs = kwargs
+ self.poscar_comment = kwargs.get("poscar_comment")
+
+ if isinstance(self.defect_entry, Structure):
+ self.defect_supercell = self.defect_entry
+ elif isinstance(self.defect_entry, DefectEntry):
+ self.defect_supercell = _get_defect_supercell(self.defect_entry)
+
+ def write_input(
+ self,
+ output_path: str,
+ filename: str = "relax.py",
+ make_dir_if_not_present: bool = True,
+ ):
+ """
+ Writes the input files (structure and script) to a directory.
+ """
+ if make_dir_if_not_present:
+ os.makedirs(output_path, exist_ok=True)
+
+ # Write structure to a file
+ structure_filename = "structure.cif"
+
+ from pymatgen.io.cif import CifWriter
+
+ # Do not use symprec arg inside CifWriter. It reduces supercells to primitives.
+ writer = CifWriter(self.defect_supercell)
+ writer.write_file(os.path.join(output_path, structure_filename))
+
+ # Generate Python script
+ script_content = self._generate_script(structure_filename)
+
+ with open(os.path.join(output_path, filename), "w") as f:
+ f.write(script_content)
+
+ def _generate_script(self, structure_filename: str) -> str:
+ """
+ Generates the content of the GPAW script.
+ """
+ settings = self.gpaw_settings.copy()
+
+ # Extract known parameters
+ mode_params = settings.pop("mode", {"name": "pw", "ecut": 400})
+ xc = settings.pop("xc", "PBE")
+ kpts = settings.pop("kpts", {"size": (1, 1, 1), "gamma": True})
+ txt = settings.pop("txt", "gpaw_output.txt")
+ convergence = settings.pop("convergence", {})
+ optimizer = settings.pop("optimizer", "BFGS")
+
+ # Determine charge
+ charge = self.charge_state or 0
+
+ # Determine spinpol (default True for defects if not specified)
+ spinpol = settings.pop("spinpol", True)
+
+ # Relaxation params
+ fmax = settings.pop("fmax", 0.05)
+
+ # Prepare mode string
+ if isinstance(mode_params, dict):
+ name = mode_params.pop("name", "pw")
+ args = ", ".join([f"{k}={v!r}" for k, v in mode_params.items()])
+ mode_str = f"{name.upper()}({args})"
+ else:
+ mode_str = repr(mode_params)
+
+ # Prepare other settings
+ other_kwargs = ""
+ if settings:
+ other_kwargs = ",\n " + ",\n ".join([f"{k}={v!r}" for k, v in settings.items()])
+
+ return f"""
+from ase.io import read
+from gpaw import GPAW, PW, LCAO, FD
+from ase.optimize import {optimizer}
+import json
+
+# Read structure
+atoms = read('{structure_filename}')
+
+# Setup calculator
+calc = GPAW(
+ mode={mode_str},
+ xc='{xc}',
+ kpts={kpts},
+ txt='{txt}',
+ convergence={convergence},
+ charge={charge},
+ spinpol={spinpol}{other_kwargs}
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {{energy}} eV")
+
+# Relaxation
+dyn = {optimizer}(atoms, trajectory='relax.traj')
+dyn.run(fmax={fmax})
+
+# Save the final state
+calc.write('relaxed.gpw.gz')
+
+print(f"Final Energy: {{atoms.get_potential_energy()}} eV")
+"""
+
+
+def _get_site_potentials_from_calc(calc, beta_bohr: float = 1.5) -> np.ndarray:
+ """
+ Helper to extract site potentials from a GPAW calculator using Gaussian
+ spherical averaging in reciprocal space.
+ """
+ atoms = calc.get_atoms()
+ v_ext = calc.get_electrostatic_potential() # 3D grid in eV natively
+ nx, ny, nz = v_ext.shape
+
+ # Setup reciprocal lattice and broadening
+ ang_to_bohr = 1.8897259886
+ reci_cell = atoms.cell.reciprocal() * 2 * np.pi
+
+ dgx = np.linalg.norm(reci_cell[0]) / ang_to_bohr
+ dgy = np.linalg.norm(reci_cell[1]) / ang_to_bohr
+ dgz = np.linalg.norm(reci_cell[2]) / ang_to_bohr
+
+ gx = np.roll(np.arange(-nx // 2, nx // 2, 1, dtype=int), int(nx // 2)) * dgx
+ gy = np.roll(np.arange(-ny // 2, ny // 2, 1, dtype=int), int(ny // 2)) * dgy
+ gz = np.roll(np.arange(-nz // 2, nz // 2, 1, dtype=int), int(nz // 2)) * dgz
+
+ Gx, Gy, Gz = np.meshgrid(gx, gy, gz, indexing="ij")
+ g2 = Gx**2 + Gy**2 + Gz**2
+
+ # Gaussian averaging via FFT
+ gaussian = np.exp(-0.5 * (beta_bohr**2) * g2)
+
+ v_G = np.fft.fftn(v_ext)
+ v_G *= gaussian
+ smoothed_potential = np.real(np.fft.ifftn(v_G))
+
+ # Robust Parsing Logic
+ xpoints = np.linspace(0.0, 1.0, nx, endpoint=False)
+ ypoints = np.linspace(0.0, 1.0, ny, endpoint=False)
+ zpoints = np.linspace(0.0, 1.0, nz, endpoint=False)
+
+ # pad the grid with periodic images so (cubic) interpolation works at cell boundaries:
+ xpoints_padded = np.concatenate([xpoints[-1:] - 1.0, xpoints, xpoints[:1] + 1.0])
+ ypoints_padded = np.concatenate([ypoints[-1:] - 1.0, ypoints, ypoints[:1] + 1.0])
+ zpoints_padded = np.concatenate([zpoints[-1:] - 1.0, zpoints, zpoints[:1] + 1.0])
+
+ padded = np.concatenate(
+ [smoothed_potential[-1:, :, :], smoothed_potential, smoothed_potential[:1, :, :]], axis=0
+ )
+ padded = np.concatenate([padded[:, -1:, :], padded, padded[:, :1, :]], axis=1)
+ padded = np.concatenate([padded[:, :, -1:], padded, padded[:, :, :1]], axis=2)
+
+ interpolator = RegularGridInterpolator(
+ (xpoints_padded, ypoints_padded, zpoints_padded),
+ padded,
+ method="cubic",
+ bounds_error=True,
+ )
+
+ atomic_site_potentials = np.zeros(len(atoms))
+ for i, frac in enumerate(atoms.get_scaled_positions()):
+ # Need to use fractional coordinates modulo 1.0 to interpolate the potentials
+ atomic_site_potentials[i] = float(interpolator(frac % 1.0)[0])
+
+ return atomic_site_potentials
+
+
+def _get_planar_averaged_potential_from_calc(calc) -> dict[str, np.ndarray]:
+ """
+ Helper to extract planar-averaged potentials from a GPAW calculator.
+ """
+ v_ext = calc.get_electrostatic_potential()
+ planar_averages = {}
+ for i in range(3):
+ axes = [0, 1, 2]
+ axes.remove(i)
+ planar_averages[str(i)] = v_ext.mean(axis=tuple(axes))
+
+ return planar_averages
+
+
+def get_gpaw_site_potentials(gpw_file: str) -> np.ndarray:
+ """
+ Extracts atomic site potentials from a ``GPAW`` ``.gpw(.gz)`` file.
+ """
+ from gpaw import GPAW
+
+ calc = GPAW(gpw_file)
+ site_potentials = _get_site_potentials_from_calc(calc)
+
+ if hasattr(calc, "close"):
+ calc.close()
+
+ if hasattr(calc, "atoms") and calc.atoms:
+ calc.atoms.calc = None
+
+ return site_potentials
+
+
+def get_gpaw_planar_averaged_potential(gpw_file: str) -> dict[str, np.ndarray]:
+ """
+ Extracts planar-averaged potential from a ``GPAW`` ``.gpw(.gz)`` file.
+ """
+ from gpaw import GPAW
+
+ calc = GPAW(gpw_file)
+ planar_averages = _get_planar_averaged_potential_from_calc(calc)
+
+ if hasattr(calc, "close"):
+ calc.close()
+
+ return planar_averages
+
+
+class GPAWParser:
+ """
+ Parser for GPAW calculations to interface with doped.
+
+ Note:
+ The Kumagai (eFNV) finite-size charge correction is applied by default
+ during parsing, as it is generally preferred. However, the standard
+ Freysoldt (FNV) correction is also fully supported. If preferred, users
+ can manually apply it to the parsed defects using:
+ `defect_entry.get_freysoldt_correction()`
+ """
+
+ def __init__(self, gpw_file: str):
+ """
+ Args:
+ gpw_file (str): Path to ``GPAW`` ``.gpw(.gz)`` file.
+ """
+ from gpaw import GPAW
+
+ self.gpw_file = gpw_file
+ self.calc = GPAW(gpw_file)
+ self.atoms = self.calc.get_atoms()
+ self.structure = AseAtomsAdaptor.get_structure(self.atoms)
+ self.energy = self.calc.get_potential_energy()
+
+ # Pull charge directly from calculation parameters
+ try:
+ self.charge = self.calc.parameters.get("charge", None)
+ except Exception:
+ self.charge = None
+
+ def get_computed_structure_entry(self) -> ComputedStructureEntry:
+ """
+ Returns a ComputedStructureEntry for the calculation.
+ """
+ return ComputedStructureEntry(self.structure, self.energy)
+
+ def get_computed_entry(self) -> ComputedEntry:
+ """
+ Returns a ComputedEntry for the calculation.
+ """
+ return ComputedEntry(self.structure.composition, self.energy)
+
+ def get_site_potentials(self) -> np.ndarray:
+ """
+ Returns atomic site potentials.
+ """
+ return _get_site_potentials_from_calc(self.calc)
+
+ def get_locpot_dict(self) -> dict[str, np.ndarray]:
+ """
+ Returns planar-averaged potential dictionary.
+ """
+ return _get_planar_averaged_potential_from_calc(self.calc)
+
+ def get_eigenvalue_properties(self) -> tuple:
+ """
+ Returns (band_gap, cbm, vbm, efermi).
+ """
+ # Basic implementation
+ efermi = self.calc.get_fermi_level()
+ # GPAW can give eigenvalues for each k-point and spin
+ # This is a simplification to get VBM/CBM
+ energies = []
+ for s in range(self.calc.get_number_of_spins()):
+ for k in range(len(self.calc.get_ibz_k_points())):
+ energies.extend(self.calc.get_eigenvalues(kpt=k, spin=s))
+
+ energies = sorted(energies)
+ # Identify VBM and CBM based on efermi
+ vbm = max([e for e in energies if e <= efermi]) if any(e <= efermi for e in energies) else efermi
+ cbm = min([e for e in energies if e > efermi]) if any(e > efermi for e in energies) else efermi
+ band_gap = cbm - vbm
+
+ return band_gap, cbm, vbm, efermi
+
+ def close(self):
+ """
+ Closes the underlying GPAW calculator.
+ """
+ if hasattr(self.calc, "close"):
+ self.calc.close()
+
+ # Break reference cycle
+ if self.atoms:
+ self.atoms.calc = None
+ self.calc = None
+ self.atoms = None
+
+
+def get_gpaw_defect_entry(
+ defect_path: str,
+ bulk_path: str,
+ dielectric: float | np.ndarray | None = None,
+ charge_state: int = 0,
+ bulk_parser: GPAWParser | None = None,
+) -> DefectEntry:
+ """
+ Convenience function to create a DefectEntry from GPAW directories.
+
+ Assumes 'relaxed.gpw(.gz)' exists in both directories. # TODO: This should
+ auto-detect the output file, with a name preference, as for VASP
+ """
+ defect_parser = GPAWParser(os.path.join(defect_path, "relaxed.gpw.gz"))
+
+ close_bulk = False
+ if bulk_parser is None:
+ bulk_parser = GPAWParser(os.path.join(bulk_path, "relaxed.gpw.gz"))
+ close_bulk = True
+
+ # Identify defect
+ defect = defect_from_structures(defect_parser.structure, bulk_parser.structure)
+ assert isinstance(defect, Defect) # typing
+
+ # Band edge data
+ band_gap, cbm, vbm, efermi = bulk_parser.get_eigenvalue_properties()
+
+ defect_entry = DefectEntry(
+ defect=defect,
+ charge_state=charge_state,
+ sc_entry=defect_parser.get_computed_structure_entry(),
+ bulk_entry=bulk_parser.get_computed_structure_entry(),
+ sc_defect_frac_coords=defect.site.frac_coords,
+ defect_supercell=defect_parser.structure,
+ bulk_supercell=bulk_parser.structure,
+ defect_supercell_site=defect.site,
+ calculation_metadata={
+ "bulk_path": bulk_path,
+ "defect_path": defect_path,
+ "dielectric": dielectric,
+ "bulk_site_potentials": bulk_parser.get_site_potentials(),
+ "defect_site_potentials": defect_parser.get_site_potentials(),
+ "bulk_locpot_dict": bulk_parser.get_locpot_dict(),
+ "defect_locpot_dict": defect_parser.get_locpot_dict(),
+ "vbm": vbm,
+ "band_gap": band_gap,
+ "cbm": cbm,
+ "efermi": efermi,
+ },
+ )
+
+ defect_parser.close()
+ if close_bulk:
+ bulk_parser.close()
+
+ return defect_entry
+
+
+class GPAWDefectsParser:
+ """
+ Class for rapidly parsing multiple GPAW defect supercell calculations.
+ """
+
+ def __init__(
+ self,
+ output_path: str = ".",
+ bulk_path: str | None = None,
+ dielectric: float | np.ndarray | None = None,
+ subfolder: str | None = None,
+ ):
+ """
+ Args:
+ output_path (str): Path to directory containing defect folders.
+ bulk_path (str): Path to bulk reference folder.
+ dielectric (float or matrix): Dielectric constant for corrections.
+ subfolder (str): Optional subfolder within each defect folder.
+ """
+ self.output_path = output_path
+ self.dielectric = dielectric
+ self.subfolder = subfolder
+
+ if bulk_path is None:
+ # Try to find bulk folder
+ folders = [f for f in os.listdir(output_path) if os.path.isdir(os.path.join(output_path, f))]
+ bulk_folders = [f for f in folders if "bulk" in f.lower()]
+ if not bulk_folders:
+ raise ValueError("Could not find bulk folder. Please specify bulk_path.")
+ self.bulk_path = os.path.join(output_path, bulk_folders[0])
+ else:
+ self.bulk_path = bulk_path
+
+ def parse_all(self) -> dict[str, DefectEntry]:
+ """
+ Parses all defect folders in output_path.
+ """
+ defect_dict = {}
+ folders = [
+ f for f in os.listdir(self.output_path) if os.path.isdir(os.path.join(self.output_path, f))
+ ]
+
+ # Exclude bulk folder
+ defect_folders = [
+ f
+ for f in folders
+ if os.path.abspath(os.path.join(self.output_path, f)) != os.path.abspath(self.bulk_path)
+ ]
+
+ # Instantiate bulk parser once
+ bulk_parser = GPAWParser(os.path.join(self.bulk_path, "relaxed.gpw.gz"))
+
+ for folder in defect_folders:
+ defect_dir = os.path.join(self.output_path, folder)
+ if self.subfolder:
+ defect_dir = os.path.join(defect_dir, self.subfolder)
+
+ if not os.path.exists(os.path.join(defect_dir, "relaxed.gpw.gz")):
+ continue
+
+ print(f"Parsing {folder}...")
+ try:
+ # Get charge from the calculation file directly
+ defect_parser = GPAWParser(os.path.join(defect_dir, "relaxed.gpw.gz"))
+ charge_state = defect_parser.charge
+ defect_parser.close()
+
+ # Fallback to folder name only if calculation lacked a charge parameter
+ if charge_state is None:
+ charge_state = 0
+ if "_" in folder:
+ suffix = folder.rsplit("_", 1)[-1]
+ if suffix.startswith(("+", "-")):
+ charge_state = int(suffix)
+
+ defect_entry = get_gpaw_defect_entry(
+ defect_dir,
+ self.bulk_path,
+ dielectric=self.dielectric,
+ charge_state=charge_state,
+ bulk_parser=bulk_parser,
+ )
+
+ # Apply Kumagai correction if possible
+ if self.dielectric is not None and charge_state != 0:
+ try:
+ defect_entry.get_kumagai_correction()
+ except Exception as e:
+ print(f"Warning: Kumagai correction failed for {folder}: {e}")
+
+ defect_dict[defect_entry.name] = defect_entry
+ except Exception as e:
+ print(f"Failed to parse {folder}: {e}")
+
+ bulk_parser.close()
+
+ return defect_dict
diff --git a/examples/GPAW_tutorial.ipynb b/examples/GPAW_tutorial.ipynb
new file mode 100644
index 000000000..3f81fc868
--- /dev/null
+++ b/examples/GPAW_tutorial.ipynb
@@ -0,0 +1,159 @@
+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "# Using `doped` with GPAW\n",
+ "\n",
+ "This tutorial demonstrates how to use the `doped` Python API to generate defects, set up `GPAW` calculators, and parse the thermodynamic results completely within a Python environment. \n",
+ "\n",
+ "*Note: To keep this tutorial fast and accessible without requiring a High-Performance Computing (HPC) cluster, we will parse pre-calculated MgO (Magnesium Oxide) data included in the `doped` test suite.*"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "import os\n",
+ "from pymatgen.core.structure import Structure\n",
+ "from pymatgen.core.lattice import Lattice\n",
+ "from doped.generation import DefectsGenerator\n",
+ "from doped.gpaw import GPAWDefectRelaxSet, GPAWDefectsParser\n",
+ "\n",
+ "# 1. Generate the optimized bulk structure directly (MgO rock-salt)\n",
+ "lattice = Lattice.cubic(4.21)\n",
+ "bulk_structure = Structure.from_spacegroup(\"Fm-3m\", lattice, [\"Mg\", \"O\"], [[0, 0, 0], [0.5, 0.5, 0.5]])\n",
+ "\n",
+ "# 2. Generate Defects\n",
+ "generator = DefectsGenerator(bulk_structure)\n",
+ "print(f\"Generated {len(generator.defect_entries)} defects.\")"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "### Writing GPAW Input Scripts\n",
+ "We can use `GPAWDefectRelaxSet` to automatically generate `relax.py` scripts for our bulk and defect supercells, passing in our desired `GPAW` calculator parameters. \n",
+ "\n",
+ "Executing the cell below will create actual calculation folders (`calc_bulk` and `calc_...`) in your current directory so you can inspect the generated inputs."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Define GPAW settings\n",
+ "gpaw_settings = {\n",
+ " \"mode\": {\"name\": \"pw\", \"ecut\": 400},\n",
+ " \"xc\": \"PBE\",\n",
+ " \"kpts\": {\"size\": (2, 2, 2), \"gamma\": True},\n",
+ "}\n",
+ "\n",
+ "# Write Bulk Input\n",
+ "bulk_dir = \"calc_bulk\"\n",
+ "bulk_set = GPAWDefectRelaxSet(generator.bulk_supercell, charge_state=0, gpaw_settings=gpaw_settings)\n",
+ "bulk_set.write_input(bulk_dir)\n",
+ "print(\"Written input for bulk supercell\")\n",
+ "\n",
+ "# Write Defect Inputs (Just the first 3 to keep the directory clean)\n",
+ "for name, entry in list(generator.defect_entries.items())[:3]:\n",
+ " folder_name = f\"calc_{name}\"\n",
+ " defect_set = GPAWDefectRelaxSet(entry, charge_state=entry.charge_state, gpaw_settings=gpaw_settings)\n",
+ " defect_set.write_input(folder_name)\n",
+ " print(f\"Written input for {name}\")\n",
+ "\n",
+ "print(\"\\nGPAW input generation complete! In a real workflow, you would now submit these folders to your HPC job scheduler.\")"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "### Parsing and Charge Corrections\n",
+ "For this tutorial, we will load the pre-calculated `gpw` output files from the `doped` test suite.\n",
+ "\n",
+ "By default, `doped` calculates the **Kumagai (eFNV)** finite-size charge correction. \n",
+ "\n",
+ "**Note on Defect Radius:** `doped` natively supports flexible defect region definitions. You can optionally pass `radius_method=\"max\"` (default), `\"min\"`, or `\"average\"` to the Kumagai function to adjust the sampling region.\n",
+ "\n",
+ "**Note on FNV:** If you prefer the **Freysoldt (FNV)** correction, you can manually calculate it after parsing using `defect_entry.get_freysoldt_correction()`."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Locate the pre-calculated test data. Change the folder address if necessary.\n",
+ "data_dir = \"../tests/data/gpaw_mgo_test\"\n",
+ "bulk_dir = os.path.join(data_dir, \"bulk\")\n",
+ "\n",
+ "# Initialize parser (using a dummy dielectric for MgO = 10.0)\n",
+ "parser = GPAWDefectsParser(\n",
+ " output_path=data_dir, \n",
+ " bulk_path=bulk_dir,\n",
+ " dielectric=10.0\n",
+ ")\n",
+ "\n",
+ "# Parse all completed calculations\n",
+ "defect_dict = parser.parse_all()\n",
+ "\n",
+ "# Print Thermodynamic Results and compare Kumagai vs Freysoldt\n",
+ "for name, entry in defect_dict.items():\n",
+ " if entry.charge_state == 0:\n",
+ " continue # Skip neutral defects\n",
+ " \n",
+ " # 1. Recalculate Kumagai with custom region sampling ('max', 'min', or 'average')\n",
+ " entry.get_kumagai_correction(radius_method=\"max\")\n",
+ " \n",
+ " # 2. Manually calculate Freysoldt (FNV) for comparison\n",
+ " entry.get_freysoldt_correction()\n",
+ " \n",
+ " print(f\"Defect: {name}\")\n",
+ " print(f\" Charge: {entry.charge_state}\")\n",
+ " print(f\" Supercell Energy: {entry.sc_entry.energy:.4f} eV\")\n",
+ " \n",
+ " kumagai_corr = entry.corrections.get('kumagai_charge_correction', 0.0)\n",
+ " fnv_corr = entry.corrections.get('freysoldt_charge_correction', 0.0)\n",
+ " \n",
+ " print(f\" Kumagai (eFNV) Correction (max): {kumagai_corr:.4f} eV\")\n",
+ " print(f\" Freysoldt (FNV) Correction: {fnv_corr:.4f} eV\\n\")"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": null,
+ "metadata": {},
+ "outputs": [],
+ "source": []
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3 (ipykernel)",
+ "language": "python",
+ "name": "python3"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 3
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython3",
+ "version": "3.12.3"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}
diff --git a/examples/Graphene_with_GPAW/Run1st_create_gpaw_workflow.py b/examples/Graphene_with_GPAW/Run1st_create_gpaw_workflow.py
new file mode 100644
index 000000000..41b9dc09d
--- /dev/null
+++ b/examples/Graphene_with_GPAW/Run1st_create_gpaw_workflow.py
@@ -0,0 +1,78 @@
+
+import os
+import shutil
+from pymatgen.core.structure import Structure
+from doped.generation import DefectsGenerator
+from doped.gpaw import GPAWDefectRelaxSet
+
+# 1. Load the provided defect structure
+script_dir = os.path.dirname(os.path.abspath(__file__))
+defect_file = os.path.join(script_dir, "graphene4x4.cif")
+try:
+ defect_structure = Structure.from_file(defect_file)
+ print(f"Loaded structure from {defect_file}")
+except Exception as e:
+ print(f"Failed to load {defect_file}: {e}")
+ exit(1)
+
+# 2. Create GPAW input for the provided defect structure directly
+print("Generating GPAW input for the provided defect structure...")
+
+# SETTINGS
+gpaw_settings = {
+ "mode": {"name": "pw", "ecut": 200},
+ "xc": "PBE",
+ "kpts": {"size": (1, 1, 1), "gamma": True},
+ "txt": "gpaw_output.txt",
+ "fmax": 5.0 # Very loose relaxation for speed test
+}
+
+relax_set = GPAWDefectRelaxSet(defect_structure, charge_state=0, gpaw_settings=gpaw_settings)
+relax_set.write_input(os.path.join(script_dir, "calculation_original_defect"))
+print("Input written to calculation_original_defect/")
+
+# 3. Attempt to create a 'bulk' structure by replacing N with C
+# Assuming the defect is a single N substitution for C in Graphene
+print("\nAttempting to create bulk structure for defect generation...")
+bulk_structure = defect_structure.copy()
+bulk_structure.replace_species({"N": "C"})
+print(f"Bulk composition: {bulk_structure.composition}")
+
+# WRITE BULK INPUT
+bulk_folder = os.path.join(script_dir, "calculation_bulk")
+relax_set = GPAWDefectRelaxSet(bulk_structure, charge_state=0, gpaw_settings=gpaw_settings, poscar_comment="Bulk Structure")
+relax_set.write_input(bulk_folder)
+print(f"Input written to {bulk_folder}/")
+
+# 4. Generate defects using DefectsGenerator
+# We will generate vacancies and substitutions (N)
+print("\nGenerating defects from derived bulk structure...")
+try:
+ generator = DefectsGenerator(
+ bulk_structure,
+ extrinsic="N",
+ generate_supercell=False, # We already have a supercell
+ charge_state_gen_kwargs={"probability_threshold": 0.01}
+ )
+
+ print("Generated defects:")
+ for name, entry in generator.defect_entries.items():
+ print(f" - {name}")
+
+ # 5. Write GPAW inputs for all generated defects
+ print("\nWriting GPAW inputs for generated defects...")
+ for name, entry in generator.defect_entries.items():
+ folder_name = os.path.join(script_dir, f"calculation_{name}")
+ # Determine charge state if possible, otherwise default to 0
+ charge = entry.charge_state
+
+ relax_set = GPAWDefectRelaxSet(entry, charge_state=charge, gpaw_settings=gpaw_settings)
+ relax_set.write_input(folder_name)
+ print(f" - Written to {folder_name}/")
+
+except Exception as e:
+ print(f"Defect generation failed: {e}")
+ import traceback
+ traceback.print_exc()
+
+print("\nWorkflow complete.")
diff --git a/examples/Graphene_with_GPAW/Run2nd_run_and_analyze.py b/examples/Graphene_with_GPAW/Run2nd_run_and_analyze.py
new file mode 100644
index 000000000..ce4f49e4a
--- /dev/null
+++ b/examples/Graphene_with_GPAW/Run2nd_run_and_analyze.py
@@ -0,0 +1,107 @@
+
+import os
+import glob
+import subprocess
+from doped.gpaw import GPAWDefectsParser
+from doped.analysis import DefectThermodynamics
+import shutil
+
+# Define paths
+base_dir = os.path.dirname(os.path.abspath(__file__))
+bulk_dir = os.path.join(base_dir, "calculation_bulk")
+CORES = 8 # Set number of cores for MPI
+
+def run_calculation(folder):
+ """Runs the relax.py script in the given folder."""
+ print(f"Processing {folder}...")
+ relax_script = os.path.join(folder, "relax.py")
+
+ # Check if already run (relaxed.gpw.gz exists)
+ if os.path.exists(os.path.join(folder, "relaxed.gpw.gz")):
+ print(f" relaxed.gpw.gz exists, skipping calculation.")
+ return
+
+ # Check if failed/non-conserving (gpaw_output.txt exists but relaxed.gpw.gz doesn't)
+ if os.path.exists(os.path.join(folder, "gpaw_output.txt")):
+ print(f" gpaw_output.txt exists but relaxed.gpw.gz does not. Skipping likely non-conserving/failed calculation.")
+ return
+
+ if not os.path.exists(relax_script):
+ print(f" relax.py not found in {folder}, skipping.")
+ return
+
+ try:
+ # Construct command
+ if CORES > 1:
+ # Use mpirun for parallel execution
+ # Note: gpaw python is often recommended but python usually works if gpaw installed correctly
+ cmd = ["mpirun", "-np", str(CORES), "gpaw", "python", "relax.py"]
+ else:
+ cmd = ["python", "relax.py"]
+
+ # Run in the folder to handle relative paths correctly
+ subprocess.run(cmd, cwd=folder, check=True, stdout=subprocess.DEVNULL)
+ print(f" Calculation completed.")
+ except subprocess.CalledProcessError as e:
+ print(f" Calculation failed: {e}")
+ except FileNotFoundError:
+ print(f" Execution failed. Check if mpirun/gpaw are in your PATH.")
+ except Exception as e:
+ print(f" An error occurred: {e}")
+
+# 1. Run Bulk Calculation
+print("--- Step 1: Running Bulk Calculation ---")
+run_calculation(bulk_dir)
+
+# 2. Run Defect Calculations
+print("\n--- Step 2: Running Defect Calculations ---")
+defect_folders = sorted(glob.glob(os.path.join(base_dir, "calculation_*")))
+defect_folders = [f for f in defect_folders if f != bulk_dir]
+
+# Run all defects
+for folder in defect_folders:
+ run_calculation(folder)
+
+# 3. Parse Results with Doped
+print("\n--- Step 3: Parsing Results with Doped ---")
+try:
+ parser = GPAWDefectsParser(
+ output_path=base_dir,
+ bulk_path=bulk_dir,
+ dielectric=10 # Dummy dielectric for correction testing
+ )
+ defect_dict = parser.parse_all()
+
+ print(f"Parsed {len(defect_dict)} defects.")
+
+ if defect_dict:
+ # 4. Thermodynamic Analysis (Demo)
+ print("\n--- Step 4: Thermodynamic Analysis ---")
+ thermo = DefectThermodynamics(list(defect_dict.values()))
+
+ # We can't easily plot without X server, but we can print formation energies
+ # at a specific Fermi level (e.g., VBM)
+ for defect_name, defect_entry in defect_dict.items():
+ # Simple formation energy calculation: E_defect - E_bulk + q*E_fermi
+ # This ignores chemical potentials for now as we didn't calculate them.
+ # Doped's get_formation_energy needs chemical potentials.
+
+ # Let's print the raw energy difference and corrections
+ e_form_raw = defect_entry.formation_energy(fermi_level=0, chempots={})
+ print(f"Defect: {defect_name}")
+ print(f" Charge: {defect_entry.charge_state}")
+ print(f" Supercell Energy: {defect_entry.sc_entry_energy:.4f} eV")
+ clean_corrections = {k: round(float(v), 4) for k, v in defect_entry.corrections.items()}
+ print(f" Corrections: {clean_corrections}")
+ print(f" Formation Energy (at VBM, no chempots): {e_form_raw:.4f} eV")
+
+except Exception as e:
+ print(f"Analysis failed: {e}")
+ import traceback
+ traceback.print_exc()
+
+print("\nFull Automation Test Complete.")
+
+# --- Prevent GPAW garbage collection errors at exit ---
+import os
+os._exit(0)
diff --git a/examples/Graphene_with_GPAW/graphene4x4.cif b/examples/Graphene_with_GPAW/graphene4x4.cif
new file mode 100644
index 000000000..b1746a020
--- /dev/null
+++ b/examples/Graphene_with_GPAW/graphene4x4.cif
@@ -0,0 +1,62 @@
+
+#======================================================================
+# CRYSTAL DATA
+#----------------------------------------------------------------------
+data_VESTA_phase_1
+
+_chemical_name_common 'Graphene4x4'
+_cell_length_a 9.840000
+_cell_length_b 9.840000
+_cell_length_c 20.000000
+_cell_angle_alpha 90.000000
+_cell_angle_beta 90.000000
+_cell_angle_gamma 120.000000
+_cell_volume 1677.068639
+_space_group_name_H-M_alt 'P 1'
+_space_group_IT_number 1
+
+loop_
+_space_group_symop_operation_xyz
+ 'x, y, z'
+
+loop_
+ _atom_site_label
+ _atom_site_occupancy
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_adp_type
+ _atom_site_U_iso_or_equiv
+ _atom_site_type_symbol
+ C1 1.0 0.000000 0.000000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.000000 0.250000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.000000 0.500000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.000000 0.750000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.250000 0.000000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.250000 0.250000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.250000 0.500000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.250000 0.750000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.500000 0.000000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.500000 0.250000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.500000 0.500000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.500000 0.750000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.750000 0.000000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.750000 0.250000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.750000 0.500000 0.250000 Uiso 0.050000 C
+ C1 1.0 0.750000 0.750000 0.250000 Uiso 0.050000 C
+ C2 1.0 0.083333 0.166667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.083333 0.416667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.083333 0.666667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.083333 0.916667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.333333 0.166667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.333333 0.416667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.333333 0.666667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.333333 0.916667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.583333 0.166667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.583333 0.416667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.583333 0.666667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.583333 0.916667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.833333 0.166667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.833333 0.416667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.833333 0.666667 0.250000 Uiso 0.050000 C
+ C2 1.0 0.833333 0.916667 0.250000 Uiso 0.050000 C
diff --git a/examples/MgO_with_GPAW/Run1st_create_gpaw_workflow.py b/examples/MgO_with_GPAW/Run1st_create_gpaw_workflow.py
new file mode 100644
index 000000000..99298f314
--- /dev/null
+++ b/examples/MgO_with_GPAW/Run1st_create_gpaw_workflow.py
@@ -0,0 +1,77 @@
+import os
+from pymatgen.core.structure import Structure
+from pymatgen.core.lattice import Lattice
+from doped.generation import DefectsGenerator
+from doped.gpaw import GPAWDefectRelaxSet
+
+def main():
+ print("Generating MgO bulk structure natively...")
+ # Native structure generation
+ lattice = Lattice.cubic(4.21)
+ bulk_structure = Structure.from_spacegroup("Fm-3m", lattice, ["Mg", "O"], [[0, 0, 0], [0.5, 0.5, 0.5]])
+
+ print("Generating MgO defects (forcing Mg_O antisites)...")
+ # Force the generation of the Mg_O antisite using the extrinsic flag
+ defect_gen = DefectsGenerator(bulk_structure, extrinsic={"O": "Mg"})
+
+ # GPAW Parameters
+ gpaw_settings = {
+ "mode": {"name": "pw", "ecut": 250},
+ "kpts": {"size": (1, 1, 1), "gamma": True},
+ "xc": "PBE"
+ }
+
+ print("Writing GPAW input files...")
+
+ # Setup Bulk using the finalized API parameters
+ bulk_set = GPAWDefectRelaxSet(
+ defect_gen.bulk_supercell,
+ charge_state=0,
+ gpaw_settings=gpaw_settings
+ )
+ bulk_set.write_input("bulk")
+
+ # Setup Defects
+ for defect_name, defect_entry in defect_gen.defect_entries.items():
+ #Example of Filtering defects: Allow both Magnesium Vacancies AND Magnesium Antisites.
+ #if "v_Mg" not in defect_name and "Mg_O" not in defect_name:
+ # continue
+
+ print(f"Setting up {defect_name}...")
+
+ # Pass the entry directly, and use the gpaw_settings dictionary
+ defect_set = GPAWDefectRelaxSet(
+ defect_entry,
+ charge_state=defect_entry.charge_state,
+ gpaw_settings=gpaw_settings
+ )
+ defect_set.write_input(defect_name)
+
+ # Create an example of an unrelaxed structure for the +1 state
+ if "+1" in defect_name:
+ unrelaxed_name = defect_name + "_unrelaxed"
+ print(f"Setting up {unrelaxed_name}...")
+
+ defect_set.write_input(unrelaxed_name)
+
+ # Open the generated relax.py and modify it for a static single-point run
+ relax_file = os.path.join(unrelaxed_name, "relax.py")
+ with open(relax_file, "r") as f:
+ lines = f.readlines()
+
+ with open(relax_file, "w") as f:
+ for line in lines:
+ # Strip out the ASE optimizer logic robustly
+ if "ase.optimize" in line or "BFGS" in line or "dyn" in line:
+ continue
+ f.write(line)
+
+ # Force a static energy calculation and save the .gpw.gz file
+ f.write("\n# Force static energy calculation (unrelaxed) and save\n")
+ f.write("energy = atoms.get_potential_energy()\n")
+ f.write("calc.write('relaxed.gpw.gz')\n")
+
+ print("Workflow setup complete! You can now run the calculations.")
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/MgO_with_GPAW/Run2nd_run_and_analyze.py b/examples/MgO_with_GPAW/Run2nd_run_and_analyze.py
new file mode 100644
index 000000000..1bb962f56
--- /dev/null
+++ b/examples/MgO_with_GPAW/Run2nd_run_and_analyze.py
@@ -0,0 +1,109 @@
+import os
+import sys
+import subprocess
+from doped.gpaw import GPAWDefectsParser
+from doped.analysis import DefectThermodynamics
+
+# Define paths
+base_dir = os.path.dirname(os.path.abspath(__file__))
+bulk_dir = os.path.join(base_dir, "bulk")
+CORES = 8 # Set number of cores for MPI
+
+def run_calculation(folder):
+ """Runs the relax.py script in the given folder."""
+ print(f"Processing {folder}...")
+ relax_script = os.path.join(folder, "relax.py")
+
+ if os.path.exists(os.path.join(folder, "relaxed.gpw.gz")):
+ print(f" relaxed.gpw.gz exists, skipping calculation.")
+ return
+
+ if os.path.exists(os.path.join(folder, "gpaw_output.txt")):
+ print(f" gpaw_output.txt exists but relaxed.gpw.gz does not. Skipping likely failed calculation.")
+ return
+
+ if not os.path.exists(relax_script):
+ print(f" relax.py not found in {folder}, skipping.")
+ return
+
+ try:
+ if CORES > 1:
+ cmd = ["mpirun", "-np", str(CORES), "gpaw", "python", "relax.py"]
+ else:
+ # Use sys.executable to ensure it runs in the exact same Python environment!
+ cmd = [sys.executable, "relax.py"]
+
+ # Capture output instead of using DEVNULL so we can see actual errors
+ subprocess.run(cmd, cwd=folder, check=True, capture_output=True, text=True)
+ print(f" Calculation completed.")
+
+ except subprocess.CalledProcessError as e:
+ # Smart check for the MPI garbage collection errors we discussed previously
+ if os.path.exists(os.path.join(folder, "relaxed.gpw.gz")):
+ print(" Done!")
+ else:
+ print(f" Calculation failed. Error log:\n{e.stderr}")
+ except FileNotFoundError:
+ print(f" Execution failed. Check if mpirun/gpaw are in your PATH.")
+
+# 1. Run Bulk Calculation
+print("--- Step 1: Running Bulk Calculation ---")
+run_calculation(bulk_dir)
+
+# 2. Run Defect Calculations
+print("\n--- Step 2: Running Defect Calculations ---")
+defect_folders = sorted([
+ os.path.join(base_dir, d) for d in os.listdir(base_dir)
+ if os.path.isdir(os.path.join(base_dir, d)) and d != "bulk" and os.path.exists(os.path.join(base_dir, d, "relax.py"))
+])
+
+for folder in defect_folders:
+ run_calculation(folder)
+
+# 3. Parse Results with Doped
+print("\n--- Step 3: Parsing Results with Doped ---")
+try:
+ parser = GPAWDefectsParser(
+ output_path=base_dir,
+ bulk_path=bulk_dir,
+ dielectric=10
+ )
+ defect_dict = parser.parse_all()
+
+ print(f"Parsed {len(defect_dict)} defects.")
+
+ if defect_dict:
+ # 4. Thermodynamic Analysis
+ print("\n--- Step 4: Thermodynamic Analysis ---")
+
+ for defect_name, defect_entry in defect_dict.items():
+ # FIX: Use sc_entry.energy instead of sc_entry_energy
+ print(f"Defect: {defect_name}")
+ print(f" Charge: {defect_entry.charge_state}")
+ print(f" Supercell Energy: {defect_entry.sc_entry.energy:.4f} eV")
+
+ if defect_entry.charge_state != 0:
+ # Ensure the correction is calculated explicitly
+ defect_entry.get_kumagai_correction()
+ clean_corrections = {k: round(float(v), 4) for k, v in defect_entry.corrections.items()}
+ print(f" Corrections: {clean_corrections}")
+ else:
+ print(" Corrections: None (Neutral defect)")
+
+ # Simple formation energy calculation ignoring chempots
+ e_form_raw = defect_entry.formation_energy(fermi_level=0)
+ print(f" Formation Energy (at VBM, no chempots): {e_form_raw:.4f} eV\n")
+
+ # Initialize thermodynamics object for advanced downstream use
+ thermo = DefectThermodynamics(list(defect_dict.values()))
+ print("Successfully initialized DefectThermodynamics object!")
+
+except Exception as e:
+ print(f"Analysis failed: {e}")
+ import traceback
+ traceback.print_exc()
+
+print("\nFull Automation Test Complete.")
+
+import os
+os._exit(0)
diff --git a/pyproject.toml b/pyproject.toml
index 81d50dd0a..d35a1fed6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -49,6 +49,7 @@ tests = [
"pytest-mpl>=0.16.1",
"py-sc-fermi>=2.2.0", # not required, but allows `FermiSolver` with `py-sc-fermi` backend to be tested, this version ensures full consistency
"pytest-split>=0.10.0", # for test splitting
+ "gpaw", # for GPAW tests
]
docs = [
"sphinx>7,<9", # current issue with Sphinx 9: https://github.com/sphinx-doc/sphinx/issues/14270; remove limit once resolved
@@ -77,6 +78,8 @@ exclude = ["examples*", "*testing", "tests*", "docs*"]
[tool.ruff]
line-length = 107
+extend-exclude = ["tests/data"] # test data files (e.g. GPAW ``relax.py`` inputs), not source code
+force-exclude = true # also exclude when paths are passed explicitly (e.g. by pre-commit)
lint.pydocstyle.convention = "google"
lint.isort.split-on-trailing-comma = false
lint.select = [ # from pymatgen
@@ -125,7 +128,7 @@ lint.ignore = [
[tool.mypy]
python_version = "3.14"
-files = ["doped"]
+files = ["doped", "tests/*.py"] # ``doped`` package + test modules directly under ``tests/`` (not test data)
ignore_missing_imports = true # doped depends on scientific libraries that don't have type stubs (pymatgen, vise, ...)
[tool.docformatter]
@@ -138,4 +141,4 @@ wrap-descriptions = 79
# argument descriptions
[tool.codespell]
-ignore-words-list = "titel,te,bu,aack,unx,nd,efect,vise,mater,sise,dscribe,smll,atomate,coo,inout" # lowercase!
+ignore-words-list = "titel,te,bu,aack,unx,nd,efect,vise,mater,sise,dscribe,smll,atomate,coo,inout,cyles" # lowercase!
diff --git a/tests/data/gpaw_graphene_test/C_i_C3v_+4/gpaw_output.txt b/tests/data/gpaw_graphene_test/C_i_C3v_+4/gpaw_output.txt
new file mode 100644
index 000000000..2a299f230
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/C_i_C3v_+4/gpaw_output.txt
@@ -0,0 +1,509 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 1 17:51:02 2026
+Arch: x86_64
+Pid: 63124
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/Graphene_with_GPAW/calculation_C_i_C3v_+4
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 4
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 200.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ C:
+ name: Carbon
+ id: 4aa54d4b901d75f77cc0ea3eec22967b
+ Z: 6.0
+ valence: 4
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/C.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.20,
+ lmax: 2}
+ cutoffs: {filter: 1.14,
+ core: 1.14}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -13.751 0.635
+ - 2p(2.00) -5.284 0.635
+ - s 13.461 0.635
+ - p 21.927 0.635
+ - d 0.000 0.635
+
+ # Using partial waves for C as LCAO basis
+
+Reference energy: -33911.727811 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 -1 0)
+ ( 0 1 0) (-1 0 0)
+ ( 0 0 1) ( 0 0 1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 200.000 eV
+ Number of coefficients: 10775 (reduced to 5388)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 35*35*70 grid
+ Fine grid: 70*70*140 grid
+ Total Charge: 4.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 70*70*140 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 4.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 190.81 MiB
+ Calculator: 12.56 MiB
+ Density: 5.51 MiB
+ Arrays: 2.88 MiB
+ Localized functions: 1.42 MiB
+ Mixer: 1.21 MiB
+ Hamiltonian: 2.16 MiB
+ Arrays: 2.14 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 4.88 MiB
+ Arrays psit_nG: 1.67 MiB
+ Eigensolver: 1.39 MiB
+ Projections: 0.07 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.69 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 33
+Number of atomic orbitals: 132
+Number of bands in calculation: 81
+Number of valence electrons: 128
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 81 bands from LCAO basis set
+
+
+
+
+
+
+
+ C C CC C
+ C C C C C C C C
+ C C C C C C C C
+ C C C C
+ CC CC CC CC
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 C 2.460000 4.260845 7.000000 ( 0.0000, 0.0000, 0.0000)
+ 1 C 0.000000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 2 C -1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 3 C -2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 4 C 6.150000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 5 C 2.460000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 6 C 1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 7 C 0.000000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 8 C -1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 9 C 4.920000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 10 C 3.690000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 11 C 2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 12 C 1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 13 C 7.380000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 14 C 6.150000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 15 C 4.920000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 16 C 3.690000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 17 C -0.000004 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 18 C -1.230004 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 19 C -2.460004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 20 C -3.690004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 21 C 2.459996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 22 C 1.229996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 23 C -0.000004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 24 C -1.230004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 25 C 4.919996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 26 C 3.689996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 27 C 2.459996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 28 C 1.229996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 29 C 7.379996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 30 C 6.149996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 C 4.919996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 C 3.689996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 9.840000 0.000000 0.000000 35 0.2435
+ 2. axis: yes -4.920000 8.521690 0.000000 35 0.2435
+ 3. axis: yes 0.000000 0.000000 20.000000 70 0.2857
+
+ Lengths: 9.840000 9.840000 20.000000
+ Angles: 90.000000 90.000000 120.000000
+
+Effective grid spacing dv^(1/3) = 0.2694
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:51:06 -167.390607 +0.0000
+iter: 2 17:51:07 -163.690240 -0.34 -0.71 -0.0000
+iter: 3 17:51:08 -157.575482 -1.00 -0.73 -0.0000
+iter: 4 17:51:09 -174.519844 -0.12 -0.78 +0.0000
+iter: 5 17:51:10 -171.670166 -1.64 -1.03 +0.0000
+iter: 6 17:51:12 -194.854442 -1.53 -1.03 +0.0000
+iter: 7 17:51:13 -174.336228 -1.84 -1.01 +0.0000
+iter: 8 17:51:14 -158.290517 -0.97 -1.06 +0.0000
+iter: 9 17:51:15 -147.252460 -2.02 -1.15 +0.0000
+iter: 10 17:51:16 -146.675974 -2.74 -1.43 +0.0000
+iter: 11 17:51:17 -144.458435 -2.27 -1.49 +0.0000
+iter: 12 17:51:19 -144.472578 -3.60 -1.65 +0.0000
+iter: 13 17:51:20 -144.726958 -2.57 -1.65 +0.0000
+iter: 14 17:51:21 -144.415711 -3.08 -1.64 +0.0000
+iter: 15 17:51:22 -144.319268 -3.44 -1.80 +0.0000
+iter: 16 17:51:24 -144.293994 -3.07 -1.95 +0.0000
+iter: 17 17:51:25 -144.210168 -3.54 -2.19 +0.0000
+iter: 18 17:51:27 -144.202566 -4.04 -2.54 +0.0000
+iter: 19 17:51:28 -144.201123c -4.44 -2.69 +0.0000
+iter: 20 17:51:29 -144.200601c -5.22 -2.71 +0.0000
+iter: 21 17:51:31 -144.200912c -5.16 -2.81 +0.0000
+iter: 22 17:51:32 -144.201082c -5.72 -2.96 +0.0000
+iter: 23 17:51:33 -144.201432c -5.73 -3.00 +0.0000
+iter: 24 17:51:34 -144.201449c -5.85 -3.05 +0.0000
+iter: 25 17:51:36 -144.201176c -5.97 -3.13 +0.0000
+iter: 26 17:51:37 -144.201035c -6.41 -3.29 +0.0000
+iter: 27 17:51:38 -144.200960c -6.29 -3.39 +0.0000
+iter: 28 17:51:39 -144.200990c -6.31 -3.57 +0.0000
+iter: 29 17:51:41 -144.201084c -6.65 -3.78 +0.0000
+iter: 30 17:51:42 -144.201069c -7.48c -3.95 +0.0000
+iter: 31 17:51:43 -144.200953c -7.15 -4.04c +0.0000
+iter: 32 17:51:44 -144.200980c -7.80c -4.28c +0.0000
+
+Converged after 32 iterations.
+
+Dipole moment: (-14.370269, 8.296679, -19.247287) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 C ( 0.000000, 0.000000, -0.000000)
+ 1 C ( 0.000000, 0.000000, 0.000000)
+ 2 C ( 0.000000, 0.000000, 0.000000)
+ 3 C ( 0.000000, 0.000000, 0.000000)
+ 4 C ( 0.000000, 0.000000, 0.000000)
+ 5 C ( 0.000000, 0.000000, 0.000000)
+ 6 C ( 0.000000, 0.000000, 0.000000)
+ 7 C ( 0.000000, 0.000000, 0.000000)
+ 8 C ( 0.000000, 0.000000, 0.000000)
+ 9 C ( 0.000000, 0.000000, 0.000000)
+ 10 C ( 0.000000, 0.000000, -0.000000)
+ 11 C ( 0.000000, 0.000000, 0.000000)
+ 12 C ( 0.000000, 0.000000, 0.000000)
+ 13 C ( 0.000000, 0.000000, 0.000000)
+ 14 C ( 0.000000, 0.000000, 0.000000)
+ 15 C ( 0.000000, 0.000000, -0.000000)
+ 16 C ( 0.000000, 0.000000, 0.000000)
+ 17 C ( 0.000000, 0.000000, 0.000000)
+ 18 C ( 0.000000, 0.000000, 0.000000)
+ 19 C ( 0.000000, 0.000000, 0.000000)
+ 20 C ( 0.000000, 0.000000, 0.000000)
+ 21 C ( 0.000000, 0.000000, 0.000000)
+ 22 C ( 0.000000, 0.000000, -0.000000)
+ 23 C ( 0.000000, 0.000000, 0.000000)
+ 24 C ( 0.000000, 0.000000, 0.000000)
+ 25 C ( 0.000000, 0.000000, 0.000000)
+ 26 C ( 0.000000, 0.000000, 0.000000)
+ 27 C ( 0.000000, 0.000000, -0.000000)
+ 28 C ( 0.000000, 0.000000, 0.000000)
+ 29 C ( 0.000000, 0.000000, 0.000000)
+ 30 C ( 0.000000, 0.000000, 0.000000)
+ 31 C ( 0.000000, 0.000000, 0.000000)
+ 32 C ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -33911.727811)
+
+Kinetic: -74.510437
+Potential: +144.468007
+External: +0.000000
+XC: -220.403490
+Entropy (-ST): -0.442744
+Local: +6.466312
+SIC: +0.000000
+--------------------------
+Free energy: -144.422352
+Extrapolated: -144.200980
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -32.69207 1.00000 -32.69207 1.00000
+ 1 -31.47010 1.00000 -31.47010 1.00000
+ 2 -31.11172 1.00000 -31.11172 1.00000
+ 3 -31.11168 1.00000 -31.11168 1.00000
+ 4 -31.00622 1.00000 -31.00622 1.00000
+ 5 -30.96849 1.00000 -30.96849 1.00000
+ 6 -30.96848 1.00000 -30.96848 1.00000
+ 7 -28.42588 1.00000 -28.42588 1.00000
+ 8 -28.21677 1.00000 -28.21677 1.00000
+ 9 -28.21672 1.00000 -28.21672 1.00000
+ 10 -28.08241 1.00000 -28.08241 1.00000
+ 11 -28.07228 1.00000 -28.07228 1.00000
+ 12 -28.07227 1.00000 -28.07227 1.00000
+ 13 -27.30806 1.00000 -27.30806 1.00000
+ 14 -27.27176 1.00000 -27.27176 1.00000
+ 15 -27.27173 1.00000 -27.27173 1.00000
+ 16 -25.79102 1.00000 -25.79102 1.00000
+ 17 -25.76554 1.00000 -25.76554 1.00000
+ 18 -25.76551 1.00000 -25.76551 1.00000
+ 19 -23.81659 1.00000 -23.81659 1.00000
+ 20 -23.21518 1.00000 -23.21518 1.00000
+ 21 -23.21514 1.00000 -23.21514 1.00000
+ 22 -23.15354 1.00000 -23.15354 1.00000
+ 23 -23.09105 1.00000 -23.09105 1.00000
+ 24 -23.09104 1.00000 -23.09104 1.00000
+ 25 -22.98818 1.00000 -22.98818 1.00000
+ 26 -21.05529 1.00000 -21.05529 1.00000
+ 27 -21.05527 1.00000 -21.05527 1.00000
+ 28 -20.85508 1.00000 -20.85508 1.00000
+ 29 -20.85508 1.00000 -20.85508 1.00000
+ 30 -20.84754 1.00000 -20.84754 1.00000
+ 31 -20.83562 1.00000 -20.83562 1.00000
+ 32 -19.70740 1.00000 -19.70740 1.00000
+ 33 -19.70738 1.00000 -19.70738 1.00000
+ 34 -19.68191 1.00000 -19.68191 1.00000
+ 35 -19.61221 1.00000 -19.61221 1.00000
+ 36 -19.61219 1.00000 -19.61219 1.00000
+ 37 -19.54600 1.00000 -19.54600 1.00000
+ 38 -19.29977 1.00000 -19.29977 1.00000
+ 39 -18.13292 1.00000 -18.13292 1.00000
+ 40 -18.13289 1.00000 -18.13289 1.00000
+ 41 -18.12787 1.00000 -18.12787 1.00000
+ 42 -17.74668 1.00000 -17.74668 1.00000
+ 43 -17.74663 1.00000 -17.74663 1.00000
+ 44 -17.70257 1.00000 -17.70257 1.00000
+ 45 -17.52286 1.00000 -17.52286 1.00000
+ 46 -17.49546 1.00000 -17.49546 1.00000
+ 47 -17.49545 1.00000 -17.49545 1.00000
+ 48 -16.50040 1.00000 -16.50040 1.00000
+ 49 -16.50039 1.00000 -16.50039 1.00000
+ 50 -16.43047 1.00000 -16.43047 1.00000
+ 51 -16.43044 1.00000 -16.43044 1.00000
+ 52 -16.41805 1.00000 -16.41805 1.00000
+ 53 -16.35962 1.00000 -16.35962 1.00000
+ 54 -15.04787 0.99999 -15.04787 0.99999
+ 55 -14.79542 0.99987 -14.79542 0.99987
+ 56 -14.79517 0.99987 -14.79517 0.99987
+ 57 -14.41201 0.99415 -14.41201 0.99415
+ 58 -14.41198 0.99415 -14.41198 0.99415
+ 59 -14.31302 0.98442 -14.31302 0.98442
+ 60 -14.28486 0.97945 -14.28486 0.97945
+ 61 -14.28485 0.97945 -14.28485 0.97945
+ 62 -13.97956 0.69236 -13.97956 0.69236
+ 63 -13.97759 0.68816 -13.97759 0.68816
+ 64 -13.97757 0.68811 -13.97757 0.68811
+ 65 -12.72925 0.00001 -12.72925 0.00001
+ 66 -12.72796 0.00001 -12.72796 0.00001
+ 67 -11.30779 0.00000 -11.30779 0.00000
+ 68 -9.66807 0.00000 -9.66807 0.00000
+ 69 -9.66792 0.00000 -9.66792 0.00000
+ 70 -9.48032 0.00000 -9.48032 0.00000
+ 71 -8.63536 0.00000 -8.63536 0.00000
+ 72 -8.63525 0.00000 -8.63525 0.00000
+ 73 -8.59930 0.00000 -8.59930 0.00000
+ 74 -8.52892 0.00000 -8.52892 0.00000
+ 75 -8.52892 0.00000 -8.52892 0.00000
+ 76 -8.35221 0.00000 -8.35221 0.00000
+ 77 -5.47268 0.00000 -5.47268 0.00000
+ 78 -5.29367 0.00000 -5.29367 0.00000
+ 79 -5.29174 0.00000 -5.29174 0.00000
+ 80 -4.96358 0.00000 -4.96358 0.00000
+
+Fermi level: -13.89844
+
+Gap: 1.248 eV
+Transition (v -> c):
+ (s=1, k=0, n=64, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=65, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 C 0.00030 -0.00018 -1.83126
+ 1 C 0.35534 -0.20516 -0.01076
+ 2 C 0.30780 0.17809 -0.06405
+ 3 C 0.00011 0.40984 -0.01092
+ 4 C -0.04808 -0.02849 -0.03975
+ 5 C 0.00064 0.05588 -0.03975
+ 6 C 0.10012 -0.46280 0.07596
+ 7 C -0.35121 0.31833 0.07565
+ 8 C 0.04882 -0.02819 -0.03978
+ 9 C -0.35488 -0.20502 -0.01092
+ 10 C -0.09972 -0.46340 0.07564
+ 11 C -0.00042 0.00024 1.49466
+ 12 C -0.45129 0.14499 0.07565
+ 13 C -0.00033 -0.35561 -0.06405
+ 14 C -0.30807 0.17787 -0.06411
+ 15 C 0.35146 0.31806 0.07564
+ 16 C 0.45086 0.14470 0.07596
+ 17 C 0.03674 0.13357 -0.07678
+ 18 C 0.13369 -0.03436 -0.07649
+ 19 C 0.00004 -0.51887 -0.00718
+ 20 C -0.44931 0.25941 -0.00726
+ 21 C 0.00026 0.24490 -0.04805
+ 22 C -0.66476 -0.38386 0.24692
+ 23 C 0.21213 -0.12248 -0.04806
+ 24 C 0.44937 0.25940 -0.00718
+ 25 C -0.03730 0.13332 -0.07658
+ 26 C 0.66496 -0.38391 0.24702
+ 27 C 0.00005 0.76763 0.24692
+ 28 C 0.09660 -0.09860 -0.07649
+ 29 C -0.00050 0.00029 0.06537
+ 30 C -0.13411 -0.03435 -0.07658
+ 31 C -0.21196 -0.12267 -0.04805
+ 32 C -0.09730 -0.09860 -0.07678
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-----------------------------------------------------------
+Forces: 1.003 1.003 2.3% ||
+Hamiltonian: 0.407 0.002 0.0% |
+ Atomic: 0.148 0.013 0.0% |
+ XC Correction: 0.135 0.135 0.3% |
+ Calculate atomic Hamiltonians: 0.124 0.124 0.3% |
+ Communicate: 0.013 0.013 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.001 0.001 0.0% |
+ XC 3D grid: 0.119 0.119 0.3% |
+LCAO initialization: 0.654 0.010 0.0% |
+ LCAO eigensolver: 0.087 0.000 0.0% |
+ Calculate projections: 0.000 0.000 0.0% |
+ DenseAtomicCorrection: 0.001 0.001 0.0% |
+ Distribute overlap matrix: 0.000 0.000 0.0% |
+ Orbital Layouts: 0.005 0.005 0.0% |
+ Potential matrix: 0.080 0.080 0.2% |
+ LCAO to grid: 0.449 0.449 1.0% |
+ Set positions (LCAO WFS): 0.109 0.037 0.1% |
+ Basic WFS set positions: 0.001 0.001 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.046 0.046 0.1% |
+ ST tci: 0.010 0.010 0.0% |
+ mktci: 0.015 0.015 0.0% |
+PWDescriptor: 0.143 0.143 0.3% |
+SCF-cycle: 38.553 0.074 0.2% |
+ Davidson: 15.700 4.798 11.1% |---|
+ Apply H: 2.070 2.001 4.6% |-|
+ HMM T: 0.069 0.069 0.2% |
+ Subspace diag: 2.343 0.012 0.0% |
+ calc_h_matrix: 2.000 0.137 0.3% |
+ Apply H: 1.864 1.801 4.2% |-|
+ HMM T: 0.062 0.062 0.1% |
+ diagonalize: 0.108 0.108 0.3% |
+ rotate_psi: 0.223 0.223 0.5% |
+ calc. matrices: 5.291 0.940 2.2% ||
+ Apply H: 4.351 4.215 9.7% |---|
+ HMM T: 0.136 0.136 0.3% |
+ diagonalize: 0.646 0.646 1.5% ||
+ rotate_psi: 0.552 0.552 1.3% ||
+ Density: 7.751 0.001 0.0% |
+ Atomic density matrices: 0.125 0.125 0.3% |
+ Mix: 6.184 6.184 14.3% |-----|
+ Multipole moments: 0.009 0.009 0.0% |
+ Pseudo density: 1.432 1.193 2.8% ||
+ Symmetrize density: 0.239 0.239 0.6% |
+ Hamiltonian: 14.998 0.084 0.2% |
+ Atomic: 5.127 0.428 1.0% |
+ XC Correction: 4.699 4.699 10.9% |---|
+ Calculate atomic Hamiltonians: 5.122 5.122 11.8% |----|
+ Communicate: 0.483 0.483 1.1% |
+ Poisson: 0.019 0.019 0.0% |
+ XC 3D grid: 4.163 4.163 9.6% |---|
+ Orthonormalize: 0.029 0.000 0.0% |
+ calc_s_matrix: 0.002 0.002 0.0% |
+ inverse-cholesky: 0.001 0.001 0.0% |
+ projections: 0.022 0.022 0.1% |
+ rotate_psi_s: 0.004 0.004 0.0% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 2.469 2.469 5.7% |-|
+-----------------------------------------------------------
+Total: 43.230 100.0%
+
+Memory usage: 269.19 MiB
+Date: Mon Jun 1 17:51:45 2026
diff --git a/tests/data/gpaw_graphene_test/C_i_C3v_+4/relax.py b/tests/data/gpaw_graphene_test/C_i_C3v_+4/relax.py
new file mode 100644
index 000000000..7b7499889
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/C_i_C3v_+4/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=200),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=4,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=5.0)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_graphene_test/C_i_C3v_+4/relax.traj b/tests/data/gpaw_graphene_test/C_i_C3v_+4/relax.traj
new file mode 100644
index 000000000..31fc9ee09
Binary files /dev/null and b/tests/data/gpaw_graphene_test/C_i_C3v_+4/relax.traj differ
diff --git a/tests/data/gpaw_graphene_test/C_i_C3v_+4/relaxed.gpw.gz b/tests/data/gpaw_graphene_test/C_i_C3v_+4/relaxed.gpw.gz
new file mode 100644
index 000000000..5fc0e5b7d
Binary files /dev/null and b/tests/data/gpaw_graphene_test/C_i_C3v_+4/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_graphene_test/C_i_C3v_+4/structure.cif b/tests/data/gpaw_graphene_test/C_i_C3v_+4/structure.cif
new file mode 100644
index 000000000..d21fa4132
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/C_i_C3v_+4/structure.cif
@@ -0,0 +1,59 @@
+# generated using pymatgen
+data_C
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 9.84000000
+_cell_length_b 9.84000000
+_cell_length_c 20.00000000
+_cell_angle_alpha 90.00000000
+_cell_angle_beta 90.00000000
+_cell_angle_gamma 120.00000000
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural C
+_chemical_formula_sum C33
+_cell_volume 1677.06858649
+_cell_formula_units_Z 33
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ C C0 1 0.50000000 0.50000000 0.35000000 1.0
+ C C1 1 0.00000000 0.00000000 0.25000000 1.0
+ C C1 1 0.00000000 0.25000000 0.25000000 1.0
+ C C1 1 0.00000000 0.50000000 0.25000000 1.0
+ C C1 1 0.00000000 0.75000000 0.25000000 1.0
+ C C1 1 0.25000000 0.00000000 0.25000000 1.0
+ C C1 1 0.25000000 0.25000000 0.25000000 1.0
+ C C1 1 0.25000000 0.50000000 0.25000000 1.0
+ C C1 1 0.25000000 0.75000000 0.25000000 1.0
+ C C1 1 0.50000000 0.00000000 0.25000000 1.0
+ C C1 1 0.50000000 0.25000000 0.25000000 1.0
+ C C1 1 0.50000000 0.50000000 0.25000000 1.0
+ C C1 1 0.50000000 0.75000000 0.25000000 1.0
+ C C1 1 0.75000000 0.00000000 0.25000000 1.0
+ C C1 1 0.75000000 0.25000000 0.25000000 1.0
+ C C1 1 0.75000000 0.50000000 0.25000000 1.0
+ C C1 1 0.75000000 0.75000000 0.25000000 1.0
+ C C2 1 0.08333308 0.16666692 0.25000000 1.0
+ C C2 1 0.08333308 0.41666692 0.25000000 1.0
+ C C2 1 0.08333308 0.66666692 0.25000000 1.0
+ C C2 1 0.08333308 0.91666692 0.25000000 1.0
+ C C2 1 0.33333308 0.16666692 0.25000000 1.0
+ C C2 1 0.33333308 0.41666692 0.25000000 1.0
+ C C2 1 0.33333308 0.66666692 0.25000000 1.0
+ C C2 1 0.33333308 0.91666692 0.25000000 1.0
+ C C2 1 0.58333308 0.16666692 0.25000000 1.0
+ C C2 1 0.58333308 0.41666692 0.25000000 1.0
+ C C2 1 0.58333308 0.66666692 0.25000000 1.0
+ C C2 1 0.58333308 0.91666692 0.25000000 1.0
+ C C2 1 0.83333308 0.16666692 0.25000000 1.0
+ C C2 1 0.83333308 0.41666692 0.25000000 1.0
+ C C2 1 0.83333308 0.66666692 0.25000000 1.0
+ C C2 1 0.83333308 0.91666692 0.25000000 1.0
diff --git a/tests/data/gpaw_graphene_test/N_C_-2/gpaw_output.txt b/tests/data/gpaw_graphene_test/N_C_-2/gpaw_output.txt
new file mode 100644
index 000000000..7bddb9a92
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/N_C_-2/gpaw_output.txt
@@ -0,0 +1,526 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 1 18:08:26 2026
+Arch: x86_64
+Pid: 67560
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/Graphene_with_GPAW/calculation_N_C_-2
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: -2
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 200.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ C:
+ name: Carbon
+ id: 4aa54d4b901d75f77cc0ea3eec22967b
+ Z: 6.0
+ valence: 4
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/C.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.20,
+ lmax: 2}
+ cutoffs: {filter: 1.14,
+ core: 1.14}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -13.751 0.635
+ - 2p(2.00) -5.284 0.635
+ - s 13.461 0.635
+ - p 21.927 0.635
+ - d 0.000 0.635
+
+ # Using partial waves for C as LCAO basis
+
+ N:
+ name: Nitrogen
+ id: f7500608b86eaa90eef8b1d9a670dc53
+ Z: 7.0
+ valence: 5
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/N.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.18,
+ lmax: 2}
+ cutoffs: {filter: 1.11,
+ core: 0.96}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -18.583 0.603
+ - 2p(3.00) -7.089 0.529
+ - s 8.629 0.603
+ - p 20.123 0.529
+ - d 0.000 0.577
+
+ # Using partial waves for N as LCAO basis
+
+Reference energy: -33338.193084 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 -1 0)
+ ( 0 1 0) (-1 0 0)
+ ( 0 0 1) ( 0 0 1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 200.000 eV
+ Number of coefficients: 10775 (reduced to 5388)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 35*35*70 grid
+ Fine grid: 70*70*140 grid
+ Total Charge: -2.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 70*70*140 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: -2.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 191.04 MiB
+ Calculator: 13.05 MiB
+ Density: 5.87 MiB
+ Arrays: 2.88 MiB
+ Localized functions: 1.79 MiB
+ Mixer: 1.21 MiB
+ Hamiltonian: 2.18 MiB
+ Arrays: 2.14 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.04 MiB
+ Wavefunctions: 5.00 MiB
+ Arrays psit_nG: 1.71 MiB
+ Eigensolver: 1.43 MiB
+ Projections: 0.07 MiB
+ Projectors: 0.10 MiB
+ PW-descriptor: 1.69 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 32
+Number of atomic orbitals: 128
+Number of bands in calculation: 83
+Number of valence electrons: 131
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 83 bands from LCAO basis set
+
+
+
+
+
+ C C C C
+ C C C C C C C C
+ C C C C N C C C
+ C C C C C C C C
+ C C C C
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 C 0.000000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 1 C -1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 2 C -2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 3 C 6.150000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 4 C 2.460000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 5 C 1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 6 C 0.000000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 7 C -1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 8 C 4.920000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 9 C 3.690000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 10 C 1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 11 C 7.380000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 12 C 6.150000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 13 C 4.920000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 14 C 3.690000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 15 C -0.000004 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 16 C -1.230004 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 17 C -2.460004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 18 C -3.690004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 19 C 2.459996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 20 C 1.229996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 21 C -0.000004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 22 C -1.230004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 23 C 4.919996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 24 C 3.689996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 25 C 2.459996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 26 C 1.229996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 27 C 7.379996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 28 C 6.149996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 29 C 4.919996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 30 C 3.689996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 N 2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 9.840000 0.000000 0.000000 35 0.2435
+ 2. axis: yes -4.920000 8.521690 0.000000 35 0.2435
+ 3. axis: yes 0.000000 0.000000 20.000000 70 0.2857
+
+ Lengths: 9.840000 9.840000 20.000000
+ Angles: 90.000000 90.000000 120.000000
+
+Effective grid spacing dv^(1/3) = 0.2694
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:08:29 -168.849086 +0.0000
+iter: 2 18:08:30 -168.777695 -1.05 -0.83 -0.0000
+iter: 3 18:08:31 -173.969124 -1.17 -0.81 -0.0000
+iter: 4 18:08:32 -169.532788 -1.00 -0.85 -0.0000
+iter: 5 18:08:33 -168.278587 -2.21 -1.09 -0.0000
+iter: 6 18:08:34 -167.996384 -1.08 -1.19 +0.0000
+iter: 7 18:08:35 -167.234388 -2.10 -1.37 +0.0000
+iter: 8 18:08:36 -166.330517 -1.94 -1.47 +0.0000
+iter: 9 18:08:37 -166.966164 -2.47 -1.60 +0.0000
+iter: 10 18:08:38 -166.631056 -3.56 -1.67 +0.0000
+iter: 11 18:08:39 -166.121505 -3.34 -1.71 +0.0000
+iter: 12 18:08:40 -166.341423 -3.10 -1.77 +0.0000
+iter: 13 18:08:41 -166.038858 -3.82 -1.86 -0.0000
+iter: 14 18:08:42 -165.991291 -4.58 -2.18 +0.0000
+iter: 15 18:08:42 -166.565623 -3.22 -2.30 +0.0000
+iter: 16 18:08:43 -165.975594 -3.44 -1.80 -0.0000
+iter: 17 18:08:44 -165.992047 -3.73 -2.58 -0.0000
+iter: 18 18:08:45 -165.981240c -4.74 -2.26 -0.0000
+iter: 19 18:08:46 -165.975427c -5.42 -2.73 -0.0000
+iter: 20 18:08:47 -166.009595c -4.74 -2.81 +0.0000
+iter: 21 18:08:48 -165.978431c -5.11 -2.31 +0.0000
+iter: 22 18:08:49 -165.977515c -6.27 -3.09 +0.0000
+iter: 23 18:08:50 -165.977041c -6.00 -3.14 -0.0000
+iter: 24 18:08:51 -165.977731c -6.26 -3.28 -0.0000
+iter: 25 18:08:52 -165.977742c -7.53c -3.42 -0.0000
+iter: 26 18:08:53 -165.977826c -7.09 -3.46 -0.0000
+iter: 27 18:08:54 -165.977843c -7.02 -3.58 -0.0000
+iter: 28 18:08:55 -165.977836c -7.19 -3.90 -0.0000
+iter: 29 18:08:55 -165.977875c -7.83c -4.14c -0.0000
+
+Converged after 29 iterations.
+
+Dipole moment: (-13.869791, 8.007728, -0.024505) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000003)
+Local magnetic moments:
+ 0 C ( 0.000000, 0.000000, -0.000000)
+ 1 C ( 0.000000, 0.000000, 0.000000)
+ 2 C ( 0.000000, 0.000000, -0.000000)
+ 3 C ( 0.000000, 0.000000, 0.000000)
+ 4 C ( 0.000000, 0.000000, 0.000000)
+ 5 C ( 0.000000, 0.000000, 0.000000)
+ 6 C ( 0.000000, 0.000000, 0.000000)
+ 7 C ( 0.000000, 0.000000, 0.000000)
+ 8 C ( 0.000000, 0.000000, -0.000000)
+ 9 C ( 0.000000, 0.000000, 0.000000)
+ 10 C ( 0.000000, 0.000000, 0.000000)
+ 11 C ( 0.000000, 0.000000, 0.000000)
+ 12 C ( 0.000000, 0.000000, 0.000000)
+ 13 C ( 0.000000, 0.000000, 0.000000)
+ 14 C ( 0.000000, 0.000000, 0.000000)
+ 15 C ( 0.000000, 0.000000, -0.000000)
+ 16 C ( 0.000000, 0.000000, -0.000000)
+ 17 C ( 0.000000, 0.000000, -0.000000)
+ 18 C ( 0.000000, 0.000000, -0.000000)
+ 19 C ( 0.000000, 0.000000, -0.000000)
+ 20 C ( 0.000000, 0.000000, -0.000000)
+ 21 C ( 0.000000, 0.000000, -0.000000)
+ 22 C ( 0.000000, 0.000000, -0.000000)
+ 23 C ( 0.000000, 0.000000, -0.000000)
+ 24 C ( 0.000000, 0.000000, -0.000000)
+ 25 C ( 0.000000, 0.000000, -0.000000)
+ 26 C ( 0.000000, 0.000000, -0.000000)
+ 27 C ( 0.000000, 0.000000, -0.000000)
+ 28 C ( 0.000000, 0.000000, -0.000000)
+ 29 C ( 0.000000, 0.000000, -0.000000)
+ 30 C ( 0.000000, 0.000000, -0.000000)
+ 31 N ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -33338.193084)
+
+Kinetic: -48.522604
+Potential: +139.435199
+External: +0.000000
+XC: -263.297988
+Entropy (-ST): -0.448085
+Local: +6.631560
+SIC: +0.000000
+--------------------------
+Free energy: -166.201917
+Extrapolated: -165.977875
+
+Spin contamination: 0.000003 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -25.74724 1.00000 -25.74724 1.00000
+ 1 -22.04893 1.00000 -22.04893 1.00000
+ 2 -20.95940 1.00000 -20.95940 1.00000
+ 3 -20.95938 1.00000 -20.95938 1.00000
+ 4 -20.76144 1.00000 -20.76144 1.00000
+ 5 -20.76143 1.00000 -20.76143 1.00000
+ 6 -20.72792 1.00000 -20.72792 1.00000
+ 7 -19.19006 1.00000 -19.19006 1.00000
+ 8 -18.12213 1.00000 -18.12213 1.00000
+ 9 -18.12212 1.00000 -18.12212 1.00000
+ 10 -17.89751 1.00000 -17.89751 1.00000
+ 11 -17.84197 1.00000 -17.84197 1.00000
+ 12 -17.84196 1.00000 -17.84196 1.00000
+ 13 -17.20254 1.00000 -17.20254 1.00000
+ 14 -17.05620 1.00000 -17.05620 1.00000
+ 15 -17.05617 1.00000 -17.05617 1.00000
+ 16 -15.67718 1.00000 -15.67718 1.00000
+ 17 -15.67713 1.00000 -15.67713 1.00000
+ 18 -15.67015 1.00000 -15.67015 1.00000
+ 19 -13.61947 1.00000 -13.61947 1.00000
+ 20 -13.21746 1.00000 -13.21746 1.00000
+ 21 -13.21741 1.00000 -13.21741 1.00000
+ 22 -12.93971 1.00000 -12.93971 1.00000
+ 23 -12.80975 1.00000 -12.80975 1.00000
+ 24 -12.80973 1.00000 -12.80973 1.00000
+ 25 -11.22814 1.00000 -11.22814 1.00000
+ 26 -11.22806 1.00000 -11.22806 1.00000
+ 27 -10.65507 1.00000 -10.65507 1.00000
+ 28 -10.65507 1.00000 -10.65507 1.00000
+ 29 -10.64989 1.00000 -10.64989 1.00000
+ 30 -10.58231 1.00000 -10.58231 1.00000
+ 31 -9.82979 1.00000 -9.82979 1.00000
+ 32 -9.71474 1.00000 -9.71474 1.00000
+ 33 -9.61444 1.00000 -9.61444 1.00000
+ 34 -9.61441 1.00000 -9.61441 1.00000
+ 35 -9.35131 1.00000 -9.35131 1.00000
+ 36 -9.35131 1.00000 -9.35131 1.00000
+ 37 -9.27285 1.00000 -9.27285 1.00000
+ 38 -8.48495 1.00000 -8.48496 1.00000
+ 39 -7.99161 1.00000 -7.99161 1.00000
+ 40 -7.99158 1.00000 -7.99158 1.00000
+ 41 -7.88194 1.00000 -7.88194 1.00000
+ 42 -7.81450 1.00000 -7.81450 1.00000
+ 43 -7.81449 1.00000 -7.81449 1.00000
+ 44 -7.67763 1.00000 -7.67763 1.00000
+ 45 -7.67763 1.00000 -7.67763 1.00000
+ 46 -7.66313 1.00000 -7.66313 1.00000
+ 47 -6.45619 1.00000 -6.45619 1.00000
+ 48 -6.45618 1.00000 -6.45618 1.00000
+ 49 -6.15098 1.00000 -6.15098 1.00000
+ 50 -6.10962 1.00000 -6.10962 1.00000
+ 51 -6.10958 1.00000 -6.10959 1.00000
+ 52 -6.06262 1.00000 -6.06262 1.00000
+ 53 -5.11510 1.00000 -5.11510 1.00000
+ 54 -4.56060 1.00000 -4.56060 1.00000
+ 55 -4.56060 1.00000 -4.56060 1.00000
+ 56 -4.45846 1.00000 -4.45846 1.00000
+ 57 -4.37733 1.00000 -4.37733 1.00000
+ 58 -4.37732 1.00000 -4.37732 1.00000
+ 59 -4.17645 1.00000 -4.17645 1.00000
+ 60 -4.17642 1.00000 -4.17642 1.00000
+ 61 -4.06013 1.00000 -4.06013 1.00000
+ 62 -4.02248 1.00000 -4.02248 1.00000
+ 63 -4.02246 1.00000 -4.02246 1.00000
+ 64 -0.23842 0.61834 -0.23842 0.61834
+ 65 -0.22661 0.59012 -0.22661 0.59012
+ 66 -0.00534 0.13608 -0.00534 0.13608
+ 67 -0.00529 0.13602 -0.00529 0.13602
+ 68 0.21551 0.01701 0.21551 0.01701
+ 69 0.41255 0.00241 0.41255 0.00241
+ 70 0.91704 0.00002 0.91704 0.00002
+ 71 1.30957 0.00000 1.30957 0.00000
+ 72 1.30959 0.00000 1.30959 0.00000
+ 73 1.35529 0.00000 1.35529 0.00000
+ 74 1.46074 0.00000 1.46074 0.00000
+ 75 1.46075 0.00000 1.46075 0.00000
+ 76 1.51124 0.00000 1.51124 0.00000
+ 77 1.77781 0.00000 1.77782 0.00000
+ 78 1.83259 0.00000 1.83259 0.00000
+ 79 1.83980 0.00000 1.83980 0.00000
+ 80 1.83981 0.00000 1.83981 0.00000
+ 81 1.84783 0.00000 1.84783 0.00000
+ 82 1.84784 0.00000 1.84784 0.00000
+
+Fermi level: -0.19016
+
+Gap: 0.221 eV
+Transition (v -> c):
+ (s=0, k=0, n=65, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=66, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 C -0.12249 0.07072 -0.00000
+ 1 C 0.06075 0.03528 -0.00000
+ 2 C 0.00007 -0.14184 -0.00000
+ 3 C 0.14645 0.08392 0.00001
+ 4 C 0.00055 -0.16879 0.00001
+ 5 C 0.24203 0.52550 0.00000
+ 6 C 0.57572 -0.05326 0.00000
+ 7 C -0.14563 0.08408 0.00001
+ 8 C 0.12287 0.07086 -0.00000
+ 9 C -0.24152 0.52520 0.00001
+ 10 C 0.33398 -0.47196 0.00000
+ 11 C -0.00018 -0.07025 -0.00000
+ 12 C -0.06095 0.03519 -0.00001
+ 13 C -0.57559 -0.05343 0.00001
+ 14 C -0.33408 -0.47235 0.00000
+ 15 C -0.07005 0.16056 0.00000
+ 16 C 0.10392 -0.14029 0.00000
+ 17 C 0.00014 0.53186 0.00001
+ 18 C 0.46072 -0.26600 0.00001
+ 19 C 0.00011 -0.31670 0.00000
+ 20 C -2.07698 -1.19880 -0.00002
+ 21 C -0.27453 0.15850 0.00000
+ 22 C -0.46053 -0.26605 0.00001
+ 23 C 0.06955 0.16063 0.00000
+ 24 C 2.07765 -1.19953 -0.00002
+ 25 C -0.00029 2.39812 -0.00002
+ 26 C 0.17346 -0.01985 0.00000
+ 27 C -0.00054 0.00031 -0.00000
+ 28 C -0.10433 -0.14055 0.00000
+ 29 C 0.27433 0.15825 0.00000
+ 30 C -0.17408 -0.01962 0.00000
+ 31 N -0.00040 0.00023 -0.00001
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-----------------------------------------------------------
+Forces: 0.826 0.826 2.7% ||
+Hamiltonian: 0.543 0.002 0.0% |
+ Atomic: 0.246 0.027 0.1% |
+ XC Correction: 0.219 0.219 0.7% |
+ Calculate atomic Hamiltonians: 0.200 0.200 0.7% |
+ Communicate: 0.000 0.000 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.001 0.001 0.0% |
+ XC 3D grid: 0.094 0.094 0.3% |
+LCAO initialization: 0.589 0.058 0.2% |
+ LCAO eigensolver: 0.078 0.000 0.0% |
+ Calculate projections: 0.000 0.000 0.0% |
+ DenseAtomicCorrection: 0.001 0.001 0.0% |
+ Distribute overlap matrix: 0.000 0.000 0.0% |
+ Orbital Layouts: 0.005 0.005 0.0% |
+ Potential matrix: 0.072 0.072 0.2% |
+ LCAO to grid: 0.357 0.357 1.2% |
+ Set positions (LCAO WFS): 0.096 0.015 0.0% |
+ Basic WFS set positions: 0.002 0.002 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.034 0.034 0.1% |
+ ST tci: 0.014 0.014 0.0% |
+ mktci: 0.031 0.031 0.1% |
+PWDescriptor: 0.133 0.133 0.4% |
+SCF-cycle: 26.631 0.053 0.2% |
+ Davidson: 10.805 3.360 11.1% |---|
+ Apply H: 1.553 1.507 5.0% |-|
+ HMM T: 0.046 0.046 0.2% |
+ Subspace diag: 1.610 0.010 0.0% |
+ calc_h_matrix: 1.333 0.118 0.4% |
+ Apply H: 1.215 1.174 3.9% |-|
+ HMM T: 0.041 0.041 0.1% |
+ diagonalize: 0.086 0.086 0.3% |
+ rotate_psi: 0.181 0.181 0.6% |
+ calc. matrices: 3.427 0.640 2.1% ||
+ Apply H: 2.787 2.699 8.9% |---|
+ HMM T: 0.088 0.088 0.3% |
+ diagonalize: 0.449 0.449 1.5% ||
+ rotate_psi: 0.406 0.406 1.3% ||
+ Density: 5.445 0.001 0.0% |
+ Atomic density matrices: 0.079 0.079 0.3% |
+ Mix: 4.407 4.407 14.5% |-----|
+ Multipole moments: 0.007 0.007 0.0% |
+ Pseudo density: 0.950 0.750 2.5% ||
+ Symmetrize density: 0.200 0.200 0.7% |
+ Hamiltonian: 10.299 0.057 0.2% |
+ Atomic: 3.558 0.324 1.1% |
+ XC Correction: 3.234 3.234 10.6% |---|
+ Calculate atomic Hamiltonians: 3.667 3.667 12.1% |----|
+ Communicate: 0.130 0.130 0.4% |
+ Poisson: 0.013 0.013 0.0% |
+ XC 3D grid: 2.875 2.875 9.5% |---|
+ Orthonormalize: 0.029 0.000 0.0% |
+ calc_s_matrix: 0.002 0.002 0.0% |
+ inverse-cholesky: 0.001 0.001 0.0% |
+ projections: 0.023 0.023 0.1% |
+ rotate_psi_s: 0.004 0.004 0.0% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 1.652 1.652 5.4% |-|
+-----------------------------------------------------------
+Total: 30.375 100.0%
+
+Memory usage: 267.45 MiB
+Date: Mon Jun 1 18:08:56 2026
diff --git a/tests/data/gpaw_graphene_test/N_C_-2/relax.py b/tests/data/gpaw_graphene_test/N_C_-2/relax.py
new file mode 100644
index 000000000..6c02c745b
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/N_C_-2/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=200),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=-2,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=5.0)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_graphene_test/N_C_-2/relax.traj b/tests/data/gpaw_graphene_test/N_C_-2/relax.traj
new file mode 100644
index 000000000..5d1b75ebc
Binary files /dev/null and b/tests/data/gpaw_graphene_test/N_C_-2/relax.traj differ
diff --git a/tests/data/gpaw_graphene_test/N_C_-2/relaxed.gpw.gz b/tests/data/gpaw_graphene_test/N_C_-2/relaxed.gpw.gz
new file mode 100644
index 000000000..b2a4812d6
Binary files /dev/null and b/tests/data/gpaw_graphene_test/N_C_-2/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_graphene_test/N_C_-2/structure.cif b/tests/data/gpaw_graphene_test/N_C_-2/structure.cif
new file mode 100644
index 000000000..dd2f7d961
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/N_C_-2/structure.cif
@@ -0,0 +1,58 @@
+# generated using pymatgen
+data_C31N
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 9.84000000
+_cell_length_b 9.84000000
+_cell_length_c 20.00000000
+_cell_angle_alpha 90.00000000
+_cell_angle_beta 90.00000000
+_cell_angle_gamma 120.00000000
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural C31N
+_chemical_formula_sum 'C31 N1'
+_cell_volume 1677.06858649
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ C C1 1 0.00000000 0.00000000 0.25000000 1.0
+ C C1 1 0.00000000 0.25000000 0.25000000 1.0
+ C C1 1 0.00000000 0.50000000 0.25000000 1.0
+ C C1 1 0.00000000 0.75000000 0.25000000 1.0
+ C C1 1 0.25000000 0.00000000 0.25000000 1.0
+ C C1 1 0.25000000 0.25000000 0.25000000 1.0
+ C C1 1 0.25000000 0.50000000 0.25000000 1.0
+ C C1 1 0.25000000 0.75000000 0.25000000 1.0
+ C C1 1 0.50000000 0.00000000 0.25000000 1.0
+ C C1 1 0.50000000 0.25000000 0.25000000 1.0
+ C C1 1 0.50000000 0.75000000 0.25000000 1.0
+ C C1 1 0.75000000 0.00000000 0.25000000 1.0
+ C C1 1 0.75000000 0.25000000 0.25000000 1.0
+ C C1 1 0.75000000 0.50000000 0.25000000 1.0
+ C C1 1 0.75000000 0.75000000 0.25000000 1.0
+ C C2 1 0.08333308 0.16666692 0.25000000 1.0
+ C C2 1 0.08333308 0.41666692 0.25000000 1.0
+ C C2 1 0.08333308 0.66666692 0.25000000 1.0
+ C C2 1 0.08333308 0.91666692 0.25000000 1.0
+ C C2 1 0.33333308 0.16666692 0.25000000 1.0
+ C C2 1 0.33333308 0.41666692 0.25000000 1.0
+ C C2 1 0.33333308 0.66666692 0.25000000 1.0
+ C C2 1 0.33333308 0.91666692 0.25000000 1.0
+ C C2 1 0.58333308 0.16666692 0.25000000 1.0
+ C C2 1 0.58333308 0.41666692 0.25000000 1.0
+ C C2 1 0.58333308 0.66666692 0.25000000 1.0
+ C C2 1 0.58333308 0.91666692 0.25000000 1.0
+ C C2 1 0.83333308 0.16666692 0.25000000 1.0
+ C C2 1 0.83333308 0.41666692 0.25000000 1.0
+ C C2 1 0.83333308 0.66666692 0.25000000 1.0
+ C C2 1 0.83333308 0.91666692 0.25000000 1.0
+ N N31 1 0.50000000 0.50000000 0.25000000 1.0
diff --git a/tests/data/gpaw_graphene_test/N_i_C3v_-3/gpaw_output.txt b/tests/data/gpaw_graphene_test/N_i_C3v_-3/gpaw_output.txt
new file mode 100644
index 000000000..cd43548c3
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/N_i_C3v_-3/gpaw_output.txt
@@ -0,0 +1,552 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 1 18:11:15 2026
+Arch: x86_64
+Pid: 68247
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/Graphene_with_GPAW/calculation_N_i_C3v_-3
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: -3
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 200.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ C:
+ name: Carbon
+ id: 4aa54d4b901d75f77cc0ea3eec22967b
+ Z: 6.0
+ valence: 4
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/C.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.20,
+ lmax: 2}
+ cutoffs: {filter: 1.14,
+ core: 1.14}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -13.751 0.635
+ - 2p(2.00) -5.284 0.635
+ - s 13.461 0.635
+ - p 21.927 0.635
+ - d 0.000 0.635
+
+ # Using partial waves for C as LCAO basis
+
+ N:
+ name: Nitrogen
+ id: f7500608b86eaa90eef8b1d9a670dc53
+ Z: 7.0
+ valence: 5
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/N.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.18,
+ lmax: 2}
+ cutoffs: {filter: 1.11,
+ core: 0.96}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -18.583 0.603
+ - 2p(3.00) -7.089 0.529
+ - s 8.629 0.603
+ - p 20.123 0.529
+ - d 0.000 0.577
+
+ # Using partial waves for N as LCAO basis
+
+Reference energy: -34365.821199 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 -1 0)
+ ( 0 1 0) (-1 0 0)
+ ( 0 0 1) ( 0 0 1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 200.000 eV
+ Number of coefficients: 10775 (reduced to 5388)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 35*35*70 grid
+ Fine grid: 70*70*140 grid
+ Total Charge: -3.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 70*70*140 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: -3.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 190.50 MiB
+ Calculator: 13.18 MiB
+ Density: 5.87 MiB
+ Arrays: 2.88 MiB
+ Localized functions: 1.79 MiB
+ Mixer: 1.21 MiB
+ Hamiltonian: 2.18 MiB
+ Arrays: 2.14 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.04 MiB
+ Wavefunctions: 5.13 MiB
+ Arrays psit_nG: 1.77 MiB
+ Eigensolver: 1.50 MiB
+ Projections: 0.07 MiB
+ Projectors: 0.10 MiB
+ PW-descriptor: 1.69 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 33
+Number of atomic orbitals: 132
+Number of bands in calculation: 86
+Number of valence electrons: 136
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 86 bands from LCAO basis set
+
+
+
+
+
+
+
+ C C CN C
+ C C C C C C C C
+ C C C C C C C C
+ C C C C
+ CC CC CC CC
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 C 0.000000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 1 C -1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 2 C -2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 3 C 6.150000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 4 C 2.460000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 5 C 1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 6 C 0.000000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 7 C -1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 8 C 4.920000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 9 C 3.690000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 10 C 2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 11 C 1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 12 C 7.380000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 13 C 6.150000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 14 C 4.920000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 15 C 3.690000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 16 C -0.000004 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 17 C -1.230004 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 18 C -2.460004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 19 C -3.690004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 20 C 2.459996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 21 C 1.229996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 22 C -0.000004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 23 C -1.230004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 24 C 4.919996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 25 C 3.689996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 26 C 2.459996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 27 C 1.229996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 28 C 7.379996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 29 C 6.149996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 30 C 4.919996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 C 3.689996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 N 2.460000 4.260845 7.000000 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 9.840000 0.000000 0.000000 35 0.2435
+ 2. axis: yes -4.920000 8.521690 0.000000 35 0.2435
+ 3. axis: yes 0.000000 0.000000 20.000000 70 0.2857
+
+ Lengths: 9.840000 9.840000 20.000000
+ Angles: 90.000000 90.000000 120.000000
+
+Effective grid spacing dv^(1/3) = 0.2694
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:11:18 -169.138774 +0.0000
+iter: 2 18:11:20 -171.727609 -0.72 -0.81 +0.0000
+iter: 3 18:11:21 -194.640886 -0.42 -0.79 +0.0000
+iter: 4 18:11:22 -212.652701 -0.48 -0.66 -0.0000
+iter: 5 18:11:23 -221.330882 -0.70 -0.55 -0.0000
+iter: 6 18:11:24 -228.944514 -1.44 -0.42 -0.0000
+iter: 7 18:11:25 -233.007016 -1.67 -0.39 -0.0000
+iter: 8 18:11:25 -224.879377 -1.35 -0.37 +0.0000
+iter: 9 18:11:26 -179.967741 -0.22 -0.40 +0.0000
+iter: 10 18:11:27 -179.482222 -0.94 -0.82 +0.0000
+iter: 11 18:11:28 -175.966203 -1.80 -0.88 +0.0000
+iter: 12 18:11:29 -171.915057 -0.84 -0.90 +0.0000
+iter: 13 18:11:30 -202.799609 +0.01 -0.99 +0.0000
+iter: 14 18:11:31 -179.911059 -0.79 -0.95 +0.0000
+iter: 15 18:11:32 -183.840780 +0.30 -1.01 +0.0000
+iter: 16 18:11:33 -175.468751 -0.98 -1.00 +0.0000
+iter: 17 18:11:34 -187.474683 -0.97 -1.20 +0.0000
+iter: 18 18:11:35 -175.898296 -1.67 -0.99 +0.0000
+iter: 19 18:11:36 -173.914940 -0.72 -1.09 +0.0000
+iter: 20 18:11:37 -173.995483 -1.74 -1.30 +0.0000
+iter: 21 18:11:38 -172.754358 -2.67 -1.32 +0.0000
+iter: 22 18:11:39 -171.020109 -1.80 -1.37 +0.0000
+iter: 23 18:11:40 -170.996254 -2.65 -1.60 +0.0000
+iter: 24 18:11:41 -170.906028 -2.50 -1.63 -0.0000
+iter: 25 18:11:42 -170.893987 -3.81 -1.85 -0.0000
+iter: 26 18:11:43 -171.078972 -2.58 -1.89 -0.0000
+iter: 27 18:11:44 -171.071931 -3.35 -1.92 -0.0000
+iter: 28 18:11:45 -171.104792c -3.99 -2.19 -0.0000
+iter: 29 18:11:46 -171.101031c -3.82 -2.24 -0.0000
+iter: 30 18:11:47 -171.123331c -4.30 -2.31 -0.0000
+iter: 31 18:11:47 -171.137971c -4.96 -2.42 -0.0000
+iter: 32 18:11:48 -171.153167c -4.50 -2.51 -0.0000
+iter: 33 18:11:49 -171.151549c -5.22 -2.76 -0.0000
+iter: 34 18:11:50 -171.150160c -4.76 -2.91 -0.0000
+iter: 35 18:11:51 -171.150476c -5.69 -3.11 -0.0000
+iter: 36 18:11:52 -171.150326c -5.79 -3.17 -0.0000
+iter: 37 18:11:53 -171.150010c -6.41 -3.17 -0.0000
+iter: 38 18:11:54 -171.149773c -6.22 -3.20 -0.0000
+iter: 39 18:11:55 -171.150135c -5.94 -3.23 -0.0000
+iter: 40 18:11:57 -171.150305c -6.80 -3.29 -0.0000
+iter: 41 18:11:58 -171.150506c -6.67 -3.46 +0.0000
+iter: 42 18:11:59 -171.150620c -6.62 -3.70 +0.0000
+iter: 43 18:12:00 -171.150738c -6.64 -3.73 +0.0000
+iter: 44 18:12:02 -171.150711c -7.31 -3.89 +0.0000
+iter: 45 18:12:03 -171.150699c -7.97c -3.96 +0.0000
+iter: 46 18:12:04 -171.150681c -7.68c -3.99 -0.0000
+iter: 47 18:12:05 -171.150673c -7.91c -4.09c +0.0000
+
+Converged after 47 iterations.
+
+Dipole moment: (-14.095032, 8.137770, -0.478327) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 C ( 0.000000, 0.000000, -0.000000)
+ 1 C ( 0.000000, 0.000000, -0.000000)
+ 2 C ( 0.000000, 0.000000, 0.000000)
+ 3 C ( 0.000000, 0.000000, -0.000000)
+ 4 C ( 0.000000, 0.000000, -0.000000)
+ 5 C ( 0.000000, 0.000000, 0.000000)
+ 6 C ( 0.000000, 0.000000, -0.000000)
+ 7 C ( 0.000000, 0.000000, 0.000000)
+ 8 C ( 0.000000, 0.000000, 0.000000)
+ 9 C ( 0.000000, 0.000000, -0.000000)
+ 10 C ( 0.000000, 0.000000, -0.000000)
+ 11 C ( 0.000000, 0.000000, -0.000000)
+ 12 C ( 0.000000, 0.000000, -0.000000)
+ 13 C ( 0.000000, 0.000000, -0.000000)
+ 14 C ( 0.000000, 0.000000, -0.000000)
+ 15 C ( 0.000000, 0.000000, 0.000000)
+ 16 C ( 0.000000, 0.000000, -0.000000)
+ 17 C ( 0.000000, 0.000000, 0.000000)
+ 18 C ( 0.000000, 0.000000, -0.000000)
+ 19 C ( 0.000000, 0.000000, -0.000000)
+ 20 C ( 0.000000, 0.000000, -0.000000)
+ 21 C ( 0.000000, 0.000000, -0.000000)
+ 22 C ( 0.000000, 0.000000, 0.000000)
+ 23 C ( 0.000000, 0.000000, 0.000000)
+ 24 C ( 0.000000, 0.000000, -0.000000)
+ 25 C ( 0.000000, 0.000000, 0.000000)
+ 26 C ( 0.000000, 0.000000, -0.000000)
+ 27 C ( 0.000000, 0.000000, 0.000000)
+ 28 C ( 0.000000, 0.000000, -0.000000)
+ 29 C ( 0.000000, 0.000000, -0.000000)
+ 30 C ( 0.000000, 0.000000, -0.000000)
+ 31 C ( 0.000000, 0.000000, -0.000000)
+ 32 N ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -34365.821199)
+
+Kinetic: -39.521566
+Potential: +133.780101
+External: +0.000000
+XC: -272.052493
+Entropy (-ST): -0.369862
+Local: +6.828216
+SIC: +0.000000
+--------------------------
+Free energy: -171.335604
+Extrapolated: -171.150673
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -22.01135 1.00000 -22.01135 1.00000
+ 1 -20.60869 1.00000 -20.60869 1.00000
+ 2 -20.50622 1.00000 -20.50622 1.00000
+ 3 -20.48236 1.00000 -20.48236 1.00000
+ 4 -20.48233 1.00000 -20.48233 1.00000
+ 5 -20.40042 1.00000 -20.40042 1.00000
+ 6 -20.40038 1.00000 -20.40038 1.00000
+ 7 -17.73893 1.00000 -17.73893 1.00000
+ 8 -17.52668 1.00000 -17.52668 1.00000
+ 9 -17.52665 1.00000 -17.52665 1.00000
+ 10 -17.50214 1.00000 -17.50214 1.00000
+ 11 -17.50213 1.00000 -17.50213 1.00000
+ 12 -17.45650 1.00000 -17.45650 1.00000
+ 13 -16.80382 1.00000 -16.80382 1.00000
+ 14 -16.61972 1.00000 -16.61972 1.00000
+ 15 -16.61969 1.00000 -16.61969 1.00000
+ 16 -15.83619 1.00000 -15.83619 1.00000
+ 17 -15.11772 1.00000 -15.11772 1.00000
+ 18 -15.11766 1.00000 -15.11766 1.00000
+ 19 -15.06325 1.00000 -15.06325 1.00000
+ 20 -12.51564 1.00000 -12.51564 1.00000
+ 21 -12.51560 1.00000 -12.51560 1.00000
+ 22 -12.49458 1.00000 -12.49458 1.00000
+ 23 -12.49453 1.00000 -12.49453 1.00000
+ 24 -12.49094 1.00000 -12.49094 1.00000
+ 25 -12.44827 1.00000 -12.44827 1.00000
+ 26 -10.28430 1.00000 -10.28430 1.00000
+ 27 -10.28342 1.00000 -10.28342 1.00000
+ 28 -10.26010 1.00000 -10.26010 1.00000
+ 29 -10.26007 1.00000 -10.26007 1.00000
+ 30 -10.22480 1.00000 -10.22480 1.00000
+ 31 -10.22477 1.00000 -10.22477 1.00000
+ 32 -9.20780 1.00000 -9.20780 1.00000
+ 33 -8.97113 1.00000 -8.97113 1.00000
+ 34 -8.97108 1.00000 -8.97108 1.00000
+ 35 -8.97104 1.00000 -8.97104 1.00000
+ 36 -8.96231 1.00000 -8.96231 1.00000
+ 37 -8.96231 1.00000 -8.96231 1.00000
+ 38 -8.94243 1.00000 -8.94243 1.00000
+ 39 -7.47939 1.00000 -7.47939 1.00000
+ 40 -7.44126 1.00000 -7.44126 1.00000
+ 41 -7.44125 1.00000 -7.44125 1.00000
+ 42 -7.43465 1.00000 -7.43465 1.00000
+ 43 -7.43451 1.00000 -7.43451 1.00000
+ 44 -7.41711 1.00000 -7.41711 1.00000
+ 45 -7.35100 1.00000 -7.35100 1.00000
+ 46 -7.35097 1.00000 -7.35097 1.00000
+ 47 -7.34147 1.00000 -7.34147 1.00000
+ 48 -5.77966 1.00000 -5.77966 1.00000
+ 49 -5.77965 1.00000 -5.77965 1.00000
+ 50 -5.74918 1.00000 -5.74918 1.00000
+ 51 -5.72121 1.00000 -5.72121 1.00000
+ 52 -5.72117 1.00000 -5.72117 1.00000
+ 53 -5.67926 1.00000 -5.67926 1.00000
+ 54 -4.39966 1.00000 -4.39966 1.00000
+ 55 -4.18746 1.00000 -4.18746 1.00000
+ 56 -4.18743 1.00000 -4.18743 1.00000
+ 57 -4.09132 1.00000 -4.09132 1.00000
+ 58 -4.09126 1.00000 -4.09126 1.00000
+ 59 -4.02651 1.00000 -4.02651 1.00000
+ 60 -3.80053 1.00000 -3.80053 1.00000
+ 61 -3.70949 1.00000 -3.70949 1.00000
+ 62 -3.70944 1.00000 -3.70944 1.00000
+ 63 -3.67713 1.00000 -3.67713 1.00000
+ 64 -3.67712 1.00000 -3.67712 1.00000
+ 65 -0.70378 0.92476 -0.70378 0.92476
+ 66 -0.70113 0.92289 -0.70113 0.92289
+ 67 -0.55893 0.74275 -0.55893 0.74275
+ 68 -0.41109 0.39698 -0.41109 0.39698
+ 69 -0.01572 0.01247 -0.01572 0.01247
+ 70 0.45451 0.00011 0.45451 0.00011
+ 71 0.64288 0.00002 0.64288 0.00002
+ 72 0.64400 0.00002 0.64400 0.00002
+ 73 0.72901 0.00001 0.72901 0.00001
+ 74 1.44604 0.00000 1.44604 0.00000
+ 75 1.49558 0.00000 1.49558 0.00000
+ 76 1.50484 0.00000 1.50484 0.00000
+ 77 1.50541 0.00000 1.50541 0.00000
+ 78 1.52385 0.00000 1.52385 0.00000
+ 79 1.52518 0.00000 1.52518 0.00000
+ 80 1.53457 0.00000 1.53457 0.00000
+ 81 1.74285 0.00000 1.74285 0.00000
+ 82 2.00493 0.00000 2.00493 0.00000
+ 83 2.01272 0.00000 2.01272 0.00000
+ 84 2.01958 0.00000 2.01958 0.00000
+ 85 2.04131 0.00000 2.04131 0.00000
+
+Fermi level: -0.45290
+
+Gap: 0.148 eV
+Transition (v -> c):
+ (s=1, k=0, n=67, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=68, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 C -0.21327 0.12313 0.00143
+ 1 C -0.19921 -0.11439 0.08700
+ 2 C -0.00008 -0.24653 0.00099
+ 3 C -0.10318 -0.05974 -0.03366
+ 4 C 0.00014 0.11922 -0.03366
+ 5 C -0.12975 -0.11985 -0.14442
+ 6 C -0.16980 -0.05153 -0.14838
+ 7 C 0.10348 -0.05974 -0.03374
+ 8 C 0.21346 0.12333 0.00099
+ 9 C 0.12936 -0.11911 -0.14863
+ 10 C 0.00018 -0.00010 2.59264
+ 11 C -0.04027 0.17282 -0.14838
+ 12 C -0.00054 0.22972 0.08700
+ 13 C 0.19847 -0.11459 0.08707
+ 14 C 0.16783 -0.05248 -0.14863
+ 15 C 0.03892 0.17230 -0.14442
+ 16 C 0.22677 0.00388 -0.00373
+ 17 C 0.11666 0.19437 -0.00338
+ 18 C 0.00056 0.14820 0.01589
+ 19 C 0.12858 -0.07423 0.01549
+ 20 C 0.00027 -0.07598 -0.02919
+ 21 C -0.58447 -0.33871 0.13328
+ 22 C -0.06576 0.03797 -0.02905
+ 23 C -0.12806 -0.07459 0.01589
+ 24 C -0.22576 0.00378 -0.00332
+ 25 C 0.58617 -0.33843 0.13197
+ 26 C 0.00110 0.67552 0.13328
+ 27 C -0.10999 -0.19822 -0.00338
+ 28 C -0.00053 0.00030 -0.02567
+ 29 C -0.11615 0.19362 -0.00332
+ 30 C 0.06594 0.03775 -0.02919
+ 31 C 0.11003 -0.19833 -0.00373
+ 32 N -0.00042 0.00024 -2.10021
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-----------------------------------------------------------
+Forces: 1.006 1.006 2.0% ||
+Hamiltonian: 0.377 0.003 0.0% |
+ Atomic: 0.097 0.005 0.0% |
+ XC Correction: 0.092 0.092 0.2% |
+ Calculate atomic Hamiltonians: 0.123 0.123 0.2% |
+ Communicate: 0.024 0.024 0.0% |
+ Initialize Hamiltonian: 0.001 0.001 0.0% |
+ Poisson: 0.001 0.001 0.0% |
+ XC 3D grid: 0.129 0.129 0.3% |
+LCAO initialization: 0.585 0.024 0.0% |
+ LCAO eigensolver: 0.084 0.000 0.0% |
+ Calculate projections: 0.000 0.000 0.0% |
+ DenseAtomicCorrection: 0.001 0.001 0.0% |
+ Distribute overlap matrix: 0.000 0.000 0.0% |
+ Orbital Layouts: 0.005 0.005 0.0% |
+ Potential matrix: 0.078 0.078 0.2% |
+ LCAO to grid: 0.402 0.402 0.8% |
+ Set positions (LCAO WFS): 0.075 0.016 0.0% |
+ Basic WFS set positions: 0.001 0.001 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.036 0.036 0.1% |
+ ST tci: 0.008 0.008 0.0% |
+ mktci: 0.013 0.013 0.0% |
+PWDescriptor: 0.133 0.133 0.3% |
+SCF-cycle: 46.863 0.091 0.2% |
+ Davidson: 18.529 5.677 11.1% |---|
+ Apply H: 2.496 2.418 4.7% |-|
+ HMM T: 0.078 0.078 0.2% |
+ Subspace diag: 2.935 0.016 0.0% |
+ calc_h_matrix: 2.423 0.220 0.4% |
+ Apply H: 2.203 2.134 4.2% |-|
+ HMM T: 0.069 0.069 0.1% |
+ diagonalize: 0.156 0.156 0.3% |
+ rotate_psi: 0.339 0.339 0.7% |
+ calc. matrices: 5.869 1.162 2.3% ||
+ Apply H: 4.707 4.561 8.9% |---|
+ HMM T: 0.146 0.146 0.3% |
+ diagonalize: 0.805 0.805 1.6% ||
+ rotate_psi: 0.747 0.747 1.5% ||
+ Density: 9.924 0.001 0.0% |
+ Atomic density matrices: 0.144 0.144 0.3% |
+ Mix: 8.049 8.049 15.7% |-----|
+ Multipole moments: 0.012 0.012 0.0% |
+ Pseudo density: 1.718 1.389 2.7% ||
+ Symmetrize density: 0.329 0.329 0.6% |
+ Hamiltonian: 18.290 0.103 0.2% |
+ Atomic: 5.236 0.158 0.3% |
+ XC Correction: 5.078 5.078 9.9% |---|
+ Calculate atomic Hamiltonians: 6.097 6.097 11.9% |----|
+ Communicate: 1.463 1.463 2.9% ||
+ Poisson: 0.026 0.026 0.1% |
+ XC 3D grid: 5.365 5.365 10.5% |---|
+ Orthonormalize: 0.029 0.000 0.0% |
+ calc_s_matrix: 0.002 0.002 0.0% |
+ inverse-cholesky: 0.001 0.001 0.0% |
+ projections: 0.022 0.022 0.0% |
+ rotate_psi_s: 0.004 0.004 0.0% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 2.212 2.212 4.3% |-|
+-----------------------------------------------------------
+Total: 51.176 100.0%
+
+Memory usage: 269.32 MiB
+Date: Mon Jun 1 18:12:06 2026
diff --git a/tests/data/gpaw_graphene_test/N_i_C3v_-3/relax.py b/tests/data/gpaw_graphene_test/N_i_C3v_-3/relax.py
new file mode 100644
index 000000000..a5c06681a
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/N_i_C3v_-3/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=200),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=-3,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=5.0)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_graphene_test/N_i_C3v_-3/relax.traj b/tests/data/gpaw_graphene_test/N_i_C3v_-3/relax.traj
new file mode 100644
index 000000000..ec642c872
Binary files /dev/null and b/tests/data/gpaw_graphene_test/N_i_C3v_-3/relax.traj differ
diff --git a/tests/data/gpaw_graphene_test/N_i_C3v_-3/relaxed.gpw.gz b/tests/data/gpaw_graphene_test/N_i_C3v_-3/relaxed.gpw.gz
new file mode 100644
index 000000000..1d362f129
Binary files /dev/null and b/tests/data/gpaw_graphene_test/N_i_C3v_-3/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_graphene_test/N_i_C3v_-3/structure.cif b/tests/data/gpaw_graphene_test/N_i_C3v_-3/structure.cif
new file mode 100644
index 000000000..14a51bd86
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/N_i_C3v_-3/structure.cif
@@ -0,0 +1,59 @@
+# generated using pymatgen
+data_C32N
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 9.84000000
+_cell_length_b 9.84000000
+_cell_length_c 20.00000000
+_cell_angle_alpha 90.00000000
+_cell_angle_beta 90.00000000
+_cell_angle_gamma 120.00000000
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural C32N
+_chemical_formula_sum 'C32 N1'
+_cell_volume 1677.06858649
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ C C1 1 0.00000000 0.00000000 0.25000000 1.0
+ C C1 1 0.00000000 0.25000000 0.25000000 1.0
+ C C1 1 0.00000000 0.50000000 0.25000000 1.0
+ C C1 1 0.00000000 0.75000000 0.25000000 1.0
+ C C1 1 0.25000000 0.00000000 0.25000000 1.0
+ C C1 1 0.25000000 0.25000000 0.25000000 1.0
+ C C1 1 0.25000000 0.50000000 0.25000000 1.0
+ C C1 1 0.25000000 0.75000000 0.25000000 1.0
+ C C1 1 0.50000000 0.00000000 0.25000000 1.0
+ C C1 1 0.50000000 0.25000000 0.25000000 1.0
+ C C1 1 0.50000000 0.50000000 0.25000000 1.0
+ C C1 1 0.50000000 0.75000000 0.25000000 1.0
+ C C1 1 0.75000000 0.00000000 0.25000000 1.0
+ C C1 1 0.75000000 0.25000000 0.25000000 1.0
+ C C1 1 0.75000000 0.50000000 0.25000000 1.0
+ C C1 1 0.75000000 0.75000000 0.25000000 1.0
+ C C2 1 0.08333308 0.16666692 0.25000000 1.0
+ C C2 1 0.08333308 0.41666692 0.25000000 1.0
+ C C2 1 0.08333308 0.66666692 0.25000000 1.0
+ C C2 1 0.08333308 0.91666692 0.25000000 1.0
+ C C2 1 0.33333308 0.16666692 0.25000000 1.0
+ C C2 1 0.33333308 0.41666692 0.25000000 1.0
+ C C2 1 0.33333308 0.66666692 0.25000000 1.0
+ C C2 1 0.33333308 0.91666692 0.25000000 1.0
+ C C2 1 0.58333308 0.16666692 0.25000000 1.0
+ C C2 1 0.58333308 0.41666692 0.25000000 1.0
+ C C2 1 0.58333308 0.66666692 0.25000000 1.0
+ C C2 1 0.58333308 0.91666692 0.25000000 1.0
+ C C2 1 0.83333308 0.16666692 0.25000000 1.0
+ C C2 1 0.83333308 0.41666692 0.25000000 1.0
+ C C2 1 0.83333308 0.66666692 0.25000000 1.0
+ C C2 1 0.83333308 0.91666692 0.25000000 1.0
+ N N32 1 0.50000000 0.50000000 0.35000000 1.0
diff --git a/tests/data/gpaw_graphene_test/bulk/gpaw_output.txt b/tests/data/gpaw_graphene_test/bulk/gpaw_output.txt
new file mode 100644
index 000000000..e35bfa00a
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/bulk/gpaw_output.txt
@@ -0,0 +1,483 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 1 17:49:15 2026
+Arch: x86_64
+Pid: 62608
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/Graphene_with_GPAW/calculation_bulk
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 200.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ C:
+ name: Carbon
+ id: 4aa54d4b901d75f77cc0ea3eec22967b
+ Z: 6.0
+ valence: 4
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/C.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.20,
+ lmax: 2}
+ cutoffs: {filter: 1.14,
+ core: 1.14}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -13.751 0.635
+ - 2p(2.00) -5.284 0.635
+ - s 13.461 0.635
+ - p 21.927 0.635
+ - d 0.000 0.635
+
+ # Using partial waves for C as LCAO basis
+
+Reference energy: -32884.099695 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 -1 0)
+ ( 0 1 0) (-1 0 0)
+ ( 0 0 1) ( 0 0 1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 200.000 eV
+ Number of coefficients: 10775 (reduced to 5388)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 35*35*70 grid
+ Fine grid: 70*70*140 grid
+ Total Charge: 0.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 70*70*140 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 191.01 MiB
+ Calculator: 12.56 MiB
+ Density: 5.51 MiB
+ Arrays: 2.88 MiB
+ Localized functions: 1.42 MiB
+ Mixer: 1.21 MiB
+ Hamiltonian: 2.16 MiB
+ Arrays: 2.14 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 4.88 MiB
+ Arrays psit_nG: 1.67 MiB
+ Eigensolver: 1.39 MiB
+ Projections: 0.06 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.69 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 32
+Number of atomic orbitals: 128
+Number of bands in calculation: 81
+Number of valence electrons: 128
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 81 bands from LCAO basis set
+
+
+
+
+
+ C C C C
+ C C C C C C C C
+ C C C C C C C C
+ C C C C C C C C
+ C C C C
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 C 0.000000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 1 C -1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 2 C -2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 3 C 6.150000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 4 C 2.460000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 5 C 1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 6 C 0.000000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 7 C -1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 8 C 4.920000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 9 C 3.690000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 10 C 2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 11 C 1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 12 C 7.380000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 13 C 6.150000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 14 C 4.920000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 15 C 3.690000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 16 C -0.000005 1.420285 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 17 C -1.230005 3.550707 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 18 C -2.460003 5.681127 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 19 C -3.690005 7.811552 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 20 C 2.459998 1.420285 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 21 C 1.229998 3.550707 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 22 C -0.000000 5.681127 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 23 C -1.230002 7.811552 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 24 C 4.919995 1.420285 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 25 C 3.689995 3.550707 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 26 C 2.459997 5.681127 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 27 C 1.229995 7.811552 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 28 C 7.379995 1.420285 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 29 C 6.149995 3.550707 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 30 C 4.919997 5.681127 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 C 3.689995 7.811552 5.000000 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 9.840000 0.000000 0.000000 35 0.2435
+ 2. axis: yes -4.920000 8.521690 0.000000 35 0.2435
+ 3. axis: yes 0.000000 0.000000 20.000000 70 0.2857
+
+ Lengths: 9.840000 9.840000 20.000000
+ Angles: 90.000000 90.000000 120.000000
+
+Effective grid spacing dv^(1/3) = 0.2694
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:49:18 -185.656940 +0.0000
+iter: 2 17:49:19 -186.043724 -0.65 -0.79 +0.0000
+iter: 3 17:49:20 -179.830737 -1.38 -0.80 +0.0000
+iter: 4 17:49:21 -179.836853 -1.26 -1.12 +0.0000
+iter: 5 17:49:22 -180.009374 -2.46 -1.43 +0.0000
+iter: 6 17:49:23 -178.973029 -2.44 -1.38 +0.0000
+iter: 7 17:49:23 -178.706862 -2.46 -1.72 +0.0000
+iter: 8 17:49:24 -178.708655 -3.74 -2.67 +0.0000
+iter: 9 17:49:25 -178.707042c -4.38 -2.73 +0.0000
+iter: 10 17:49:26 -178.706507c -4.73 -3.04 +0.0000
+iter: 11 17:49:27 -178.706648c -5.36 -3.77 +0.0000
+iter: 12 17:49:28 -178.706499c -5.85 -3.35 +0.0000
+iter: 13 17:49:29 -178.706499c -7.06 -4.22c +0.0000
+iter: 14 17:49:30 -178.706499c -7.73c -4.21c +0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (-14.015676, 8.091954, -0.141410) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 C ( 0.000000, 0.000000, 0.000000)
+ 1 C ( 0.000000, 0.000000, 0.000000)
+ 2 C ( 0.000000, 0.000000, 0.000000)
+ 3 C ( 0.000000, 0.000000, 0.000000)
+ 4 C ( 0.000000, 0.000000, 0.000000)
+ 5 C ( 0.000000, 0.000000, -0.000000)
+ 6 C ( 0.000000, 0.000000, -0.000000)
+ 7 C ( 0.000000, 0.000000, 0.000000)
+ 8 C ( 0.000000, 0.000000, 0.000000)
+ 9 C ( 0.000000, 0.000000, -0.000000)
+ 10 C ( 0.000000, 0.000000, -0.000000)
+ 11 C ( 0.000000, 0.000000, -0.000000)
+ 12 C ( 0.000000, 0.000000, 0.000000)
+ 13 C ( 0.000000, 0.000000, -0.000000)
+ 14 C ( 0.000000, 0.000000, -0.000000)
+ 15 C ( 0.000000, 0.000000, -0.000000)
+ 16 C ( 0.000000, 0.000000, -0.000000)
+ 17 C ( 0.000000, 0.000000, -0.000000)
+ 18 C ( 0.000000, 0.000000, 0.000000)
+ 19 C ( 0.000000, 0.000000, -0.000000)
+ 20 C ( 0.000000, 0.000000, 0.000000)
+ 21 C ( 0.000000, 0.000000, 0.000000)
+ 22 C ( 0.000000, 0.000000, 0.000000)
+ 23 C ( 0.000000, 0.000000, 0.000000)
+ 24 C ( 0.000000, 0.000000, -0.000000)
+ 25 C ( 0.000000, 0.000000, -0.000000)
+ 26 C ( 0.000000, 0.000000, 0.000000)
+ 27 C ( 0.000000, 0.000000, -0.000000)
+ 28 C ( 0.000000, 0.000000, 0.000000)
+ 29 C ( 0.000000, 0.000000, -0.000000)
+ 30 C ( 0.000000, 0.000000, 0.000000)
+ 31 C ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -32884.099695)
+
+Kinetic: -23.244374
+Potential: +96.990664
+External: +0.000000
+XC: -258.760054
+Entropy (-ST): -0.000000
+Local: +6.307265
+SIC: +0.000000
+--------------------------
+Free energy: -178.706499
+Extrapolated: -178.706499
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -23.00840 1.00000 -23.00840 1.00000
+ 1 -21.47739 1.00000 -21.47739 1.00000
+ 2 -21.47733 1.00000 -21.47733 1.00000
+ 3 -21.47732 1.00000 -21.47732 1.00000
+ 4 -21.47724 1.00000 -21.47724 1.00000
+ 5 -21.47724 1.00000 -21.47724 1.00000
+ 6 -21.47718 1.00000 -21.47718 1.00000
+ 7 -18.53029 1.00000 -18.53029 1.00000
+ 8 -18.53026 1.00000 -18.53026 1.00000
+ 9 -18.53024 1.00000 -18.53024 1.00000
+ 10 -18.53020 1.00000 -18.53020 1.00000
+ 11 -18.53017 1.00000 -18.53017 1.00000
+ 12 -18.53016 1.00000 -18.53016 1.00000
+ 13 -17.65607 1.00000 -17.65607 1.00000
+ 14 -17.65583 1.00000 -17.65583 1.00000
+ 15 -17.65579 1.00000 -17.65579 1.00000
+ 16 -16.13639 1.00000 -16.13639 1.00000
+ 17 -16.13638 1.00000 -16.13638 1.00000
+ 18 -16.13625 1.00000 -16.13625 1.00000
+ 19 -13.52016 1.00000 -13.52016 1.00000
+ 20 -13.52015 1.00000 -13.52015 1.00000
+ 21 -13.52015 1.00000 -13.52015 1.00000
+ 22 -13.52013 1.00000 -13.52013 1.00000
+ 23 -13.52010 1.00000 -13.52010 1.00000
+ 24 -13.52005 1.00000 -13.52005 1.00000
+ 25 -11.27410 1.00000 -11.27410 1.00000
+ 26 -11.27406 1.00000 -11.27406 1.00000
+ 27 -11.27404 1.00000 -11.27404 1.00000
+ 28 -11.27400 1.00000 -11.27400 1.00000
+ 29 -11.27398 1.00000 -11.27398 1.00000
+ 30 -11.27398 1.00000 -11.27398 1.00000
+ 31 -10.20047 1.00000 -10.20047 1.00000
+ 32 -9.98621 1.00000 -9.98621 1.00000
+ 33 -9.98617 1.00000 -9.98617 1.00000
+ 34 -9.98615 1.00000 -9.98615 1.00000
+ 35 -9.98610 1.00000 -9.98610 1.00000
+ 36 -9.98606 1.00000 -9.98606 1.00000
+ 37 -9.98605 1.00000 -9.98605 1.00000
+ 38 -8.45915 1.00000 -8.45915 1.00000
+ 39 -8.45912 1.00000 -8.45912 1.00000
+ 40 -8.45902 1.00000 -8.45902 1.00000
+ 41 -8.36047 1.00000 -8.36047 1.00000
+ 42 -8.36044 1.00000 -8.36044 1.00000
+ 43 -8.36043 1.00000 -8.36043 1.00000
+ 44 -8.36038 1.00000 -8.36038 1.00000
+ 45 -8.36037 1.00000 -8.36037 1.00000
+ 46 -8.36033 1.00000 -8.36033 1.00000
+ 47 -6.76532 1.00000 -6.76532 1.00000
+ 48 -6.76527 1.00000 -6.76527 1.00000
+ 49 -6.76525 1.00000 -6.76525 1.00000
+ 50 -6.76523 1.00000 -6.76523 1.00000
+ 51 -6.76520 1.00000 -6.76520 1.00000
+ 52 -6.76519 1.00000 -6.76519 1.00000
+ 53 -5.06263 1.00000 -5.06263 1.00000
+ 54 -5.06259 1.00000 -5.06259 1.00000
+ 55 -5.06256 1.00000 -5.06256 1.00000
+ 56 -5.06250 1.00000 -5.06250 1.00000
+ 57 -5.06247 1.00000 -5.06247 1.00000
+ 58 -5.06246 1.00000 -5.06246 1.00000
+ 59 -4.73143 1.00000 -4.73143 1.00000
+ 60 -4.73139 1.00000 -4.73139 1.00000
+ 61 -4.64990 1.00000 -4.64990 1.00000
+ 62 -4.64969 1.00000 -4.64969 1.00000
+ 63 -4.64966 1.00000 -4.64966 1.00000
+ 64 -0.55527 0.00000 -0.55527 0.00000
+ 65 -0.55519 0.00000 -0.55519 0.00000
+ 66 -0.55516 0.00000 -0.55516 0.00000
+ 67 0.65149 0.00000 0.65149 0.00000
+ 68 0.75339 0.00000 0.75339 0.00000
+ 69 0.75342 0.00000 0.75342 0.00000
+ 70 0.75344 0.00000 0.75344 0.00000
+ 71 0.75348 0.00000 0.75348 0.00000
+ 72 0.75349 0.00000 0.75349 0.00000
+ 73 0.75355 0.00000 0.75355 0.00000
+ 74 1.54863 0.00000 1.54863 0.00000
+ 75 2.67902 0.00000 2.67902 0.00000
+ 76 2.67952 0.00000 2.67952 0.00000
+ 77 2.76175 0.00000 2.76175 0.00000
+ 78 2.93757 0.00000 2.93757 0.00000
+ 79 3.65687 0.00000 3.65687 0.00000
+ 80 4.29159 0.00000 4.29159 0.00000
+
+Fermi level: -2.58800
+
+Gap: 4.094 eV
+Transition (v -> c):
+ (s=1, k=0, n=63, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=64, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 C -0.00033 0.00019 -0.00000
+ 1 C 0.00045 -0.00018 0.00000
+ 2 C -0.00085 0.00052 0.00000
+ 3 C 0.00076 -0.00072 -0.00000
+ 4 C 0.00100 -0.00030 -0.00000
+ 5 C -0.00087 0.00054 0.00000
+ 6 C 0.00148 -0.00078 -0.00000
+ 7 C -0.00102 0.00059 -0.00000
+ 8 C -0.00087 0.00048 0.00000
+ 9 C 0.00228 0.00045 0.00000
+ 10 C -0.00206 0.00119 0.00000
+ 11 C 0.00142 -0.00089 -0.00000
+ 12 C 0.00038 -0.00030 0.00000
+ 13 C -0.00221 0.00127 0.00000
+ 14 C 0.00075 -0.00220 0.00000
+ 15 C -0.00090 0.00048 0.00000
+ 16 C -0.00076 0.00155 0.00000
+ 17 C 0.00104 -0.00047 0.00000
+ 18 C -0.00043 0.00049 0.00000
+ 19 C 0.00149 -0.00086 -0.00000
+ 20 C 0.00047 -0.00106 -0.00000
+ 21 C -0.00110 0.00134 -0.00000
+ 22 C 0.00141 -0.00082 0.00000
+ 23 C -0.00064 0.00013 0.00000
+ 24 C -0.00049 0.00177 -0.00000
+ 25 C 0.00244 -0.00141 -0.00000
+ 26 C -0.00171 0.00028 -0.00000
+ 27 C 0.00093 -0.00067 0.00000
+ 28 C 0.00052 -0.00030 0.00000
+ 29 C -0.00177 -0.00046 -0.00000
+ 30 C 0.00115 0.00012 -0.00000
+ 31 C -0.00172 -0.00012 0.00000
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-----------------------------------------------------------
+Forces: 0.827 0.827 5.1% |-|
+Hamiltonian: 0.300 0.002 0.0% |
+ Atomic: 0.093 0.001 0.0% |
+ XC Correction: 0.092 0.092 0.6% |
+ Calculate atomic Hamiltonians: 0.108 0.108 0.7% |
+ Communicate: 0.000 0.000 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.001 0.001 0.0% |
+ XC 3D grid: 0.095 0.095 0.6% |
+LCAO initialization: 0.553 0.007 0.0% |
+ LCAO eigensolver: 0.087 0.000 0.0% |
+ Calculate projections: 0.000 0.000 0.0% |
+ DenseAtomicCorrection: 0.001 0.001 0.0% |
+ Distribute overlap matrix: 0.003 0.003 0.0% |
+ Orbital Layouts: 0.005 0.005 0.0% |
+ Potential matrix: 0.077 0.077 0.5% |
+ LCAO to grid: 0.381 0.381 2.4% ||
+ Set positions (LCAO WFS): 0.078 0.016 0.1% |
+ Basic WFS set positions: 0.001 0.001 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.039 0.039 0.2% |
+ ST tci: 0.010 0.010 0.1% |
+ mktci: 0.012 0.012 0.1% |
+PWDescriptor: 0.158 0.158 1.0% |
+SCF-cycle: 12.697 0.023 0.1% |
+ Davidson: 5.327 1.602 9.9% |---|
+ Apply H: 0.632 0.612 3.8% |-|
+ HMM T: 0.020 0.020 0.1% |
+ Subspace diag: 0.756 0.005 0.0% |
+ calc_h_matrix: 0.628 0.057 0.3% |
+ Apply H: 0.571 0.553 3.4% ||
+ HMM T: 0.018 0.018 0.1% |
+ diagonalize: 0.040 0.040 0.2% |
+ rotate_psi: 0.084 0.084 0.5% |
+ calc. matrices: 1.884 0.355 2.2% ||
+ Apply H: 1.528 1.487 9.2% |---|
+ HMM T: 0.041 0.041 0.3% |
+ diagonalize: 0.263 0.263 1.6% ||
+ rotate_psi: 0.190 0.190 1.2% |
+ Density: 2.544 0.000 0.0% |
+ Atomic density matrices: 0.028 0.028 0.2% |
+ Mix: 2.017 2.017 12.5% |----|
+ Multipole moments: 0.002 0.002 0.0% |
+ Pseudo density: 0.498 0.409 2.5% ||
+ Symmetrize density: 0.088 0.088 0.5% |
+ Hamiltonian: 4.776 0.026 0.2% |
+ Atomic: 1.635 0.122 0.8% |
+ XC Correction: 1.513 1.513 9.3% |---|
+ Calculate atomic Hamiltonians: 1.709 1.709 10.6% |---|
+ Communicate: 0.024 0.024 0.1% |
+ Poisson: 0.006 0.006 0.0% |
+ XC 3D grid: 1.377 1.377 8.5% |--|
+ Orthonormalize: 0.026 0.000 0.0% |
+ calc_s_matrix: 0.002 0.002 0.0% |
+ inverse-cholesky: 0.001 0.001 0.0% |
+ projections: 0.021 0.021 0.1% |
+ rotate_psi_s: 0.003 0.003 0.0% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 1.659 1.659 10.2% |---|
+-----------------------------------------------------------
+Total: 16.194 100.0%
+
+Memory usage: 263.91 MiB
+Date: Mon Jun 1 17:49:31 2026
diff --git a/tests/data/gpaw_graphene_test/bulk/relax.py b/tests/data/gpaw_graphene_test/bulk/relax.py
new file mode 100644
index 000000000..9ea38bba6
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/bulk/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=200),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=0,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=5.0)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_graphene_test/bulk/relax.traj b/tests/data/gpaw_graphene_test/bulk/relax.traj
new file mode 100644
index 000000000..4863a115a
Binary files /dev/null and b/tests/data/gpaw_graphene_test/bulk/relax.traj differ
diff --git a/tests/data/gpaw_graphene_test/bulk/relaxed.gpw.gz b/tests/data/gpaw_graphene_test/bulk/relaxed.gpw.gz
new file mode 100644
index 000000000..a7c71a69c
Binary files /dev/null and b/tests/data/gpaw_graphene_test/bulk/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_graphene_test/bulk/structure.cif b/tests/data/gpaw_graphene_test/bulk/structure.cif
new file mode 100644
index 000000000..a0b631f72
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/bulk/structure.cif
@@ -0,0 +1,58 @@
+# generated using pymatgen
+data_C
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 9.84000000
+_cell_length_b 9.84000000
+_cell_length_c 20.00000000
+_cell_angle_alpha 90.00000000
+_cell_angle_beta 90.00000000
+_cell_angle_gamma 120.00000000
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural C
+_chemical_formula_sum C32
+_cell_volume 1677.06858673
+_cell_formula_units_Z 32
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ C C1 1 0.00000000 0.00000000 0.25000000 1.0
+ C C1 1 0.00000000 0.25000000 0.25000000 1.0
+ C C1 1 0.00000000 0.50000000 0.25000000 1.0
+ C C1 1 0.00000000 0.75000000 0.25000000 1.0
+ C C1 1 0.25000000 0.00000000 0.25000000 1.0
+ C C1 1 0.25000000 0.25000000 0.25000000 1.0
+ C C1 1 0.25000000 0.50000000 0.25000000 1.0
+ C C1 1 0.25000000 0.75000000 0.25000000 1.0
+ C C1 1 0.50000000 0.00000000 0.25000000 1.0
+ C C1 1 0.50000000 0.25000000 0.25000000 1.0
+ C C1 1 0.50000000 0.50000000 0.25000000 1.0
+ C C1 1 0.50000000 0.75000000 0.25000000 1.0
+ C C1 1 0.75000000 0.00000000 0.25000000 1.0
+ C C1 1 0.75000000 0.25000000 0.25000000 1.0
+ C C1 1 0.75000000 0.50000000 0.25000000 1.0
+ C C1 1 0.75000000 0.75000000 0.25000000 1.0
+ C C2 1 0.08333300 0.16666700 0.25000000 1.0
+ C C2 1 0.08333300 0.41666700 0.25000000 1.0
+ C C2 1 0.08333300 0.66666667 0.25000000 1.0
+ C C2 1 0.08333300 0.91666700 0.25000000 1.0
+ C C2 1 0.33333333 0.16666700 0.25000000 1.0
+ C C2 1 0.33333333 0.41666700 0.25000000 1.0
+ C C2 1 0.33333333 0.66666667 0.25000000 1.0
+ C C2 1 0.33333333 0.91666700 0.25000000 1.0
+ C C2 1 0.58333300 0.16666700 0.25000000 1.0
+ C C2 1 0.58333300 0.41666700 0.25000000 1.0
+ C C2 1 0.58333300 0.66666667 0.25000000 1.0
+ C C2 1 0.58333300 0.91666700 0.25000000 1.0
+ C C2 1 0.83333300 0.16666700 0.25000000 1.0
+ C C2 1 0.83333300 0.41666700 0.25000000 1.0
+ C C2 1 0.83333300 0.66666667 0.25000000 1.0
+ C C2 1 0.83333300 0.91666700 0.25000000 1.0
diff --git a/tests/data/gpaw_graphene_test/v_C_+1/gpaw_output.txt b/tests/data/gpaw_graphene_test/v_C_+1/gpaw_output.txt
new file mode 100644
index 000000000..3b66a2b5e
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/v_C_+1/gpaw_output.txt
@@ -0,0 +1,487 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 1 18:32:20 2026
+Arch: x86_64
+Pid: 73655
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/Graphene_with_GPAW/calculation_v_C_+1
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 1
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 200.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ C:
+ name: Carbon
+ id: 4aa54d4b901d75f77cc0ea3eec22967b
+ Z: 6.0
+ valence: 4
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/C.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.20,
+ lmax: 2}
+ cutoffs: {filter: 1.14,
+ core: 1.14}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -13.751 0.635
+ - 2p(2.00) -5.284 0.635
+ - s 13.461 0.635
+ - p 21.927 0.635
+ - d 0.000 0.635
+
+ # Using partial waves for C as LCAO basis
+
+Reference energy: -31856.471580 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 -1 0)
+ ( 0 1 0) (-1 0 0)
+ ( 0 0 1) ( 0 0 1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 200.000 eV
+ Number of coefficients: 10775 (reduced to 5388)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 35*35*70 grid
+ Fine grid: 70*70*140 grid
+ Total Charge: 1.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 70*70*140 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 1.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 190.89 MiB
+ Calculator: 12.42 MiB
+ Density: 5.51 MiB
+ Arrays: 2.88 MiB
+ Localized functions: 1.42 MiB
+ Mixer: 1.21 MiB
+ Hamiltonian: 2.16 MiB
+ Arrays: 2.14 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 4.75 MiB
+ Arrays psit_nG: 1.60 MiB
+ Eigensolver: 1.32 MiB
+ Projections: 0.06 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.69 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 31
+Number of atomic orbitals: 124
+Number of bands in calculation: 78
+Number of valence electrons: 123
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 78 bands from LCAO basis set
+
+
+
+
+
+ C C C C
+ C C C C C C C C
+ C C C C C C C
+ C C C C C C C C
+ C C C C
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 C 0.000000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 1 C -1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 2 C -2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 3 C 6.150000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 4 C 2.460000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 5 C 1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 6 C 0.000000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 7 C -1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 8 C 4.920000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 9 C 3.690000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 10 C 1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 11 C 7.380000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 12 C 6.150000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 13 C 4.920000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 14 C 3.690000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 15 C -0.000004 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 16 C -1.230004 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 17 C -2.460004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 18 C -3.690004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 19 C 2.459996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 20 C 1.229996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 21 C -0.000004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 22 C -1.230004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 23 C 4.919996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 24 C 3.689996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 25 C 2.459996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 26 C 1.229996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 27 C 7.379996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 28 C 6.149996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 29 C 4.919996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 30 C 3.689996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 9.840000 0.000000 0.000000 35 0.2435
+ 2. axis: yes -4.920000 8.521690 0.000000 35 0.2435
+ 3. axis: yes 0.000000 0.000000 20.000000 70 0.2857
+
+ Lengths: 9.840000 9.840000 20.000000
+ Angles: 90.000000 90.000000 120.000000
+
+Effective grid spacing dv^(1/3) = 0.2694
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:32:23 -171.023620 +0.0000
+iter: 2 18:32:24 -171.023751 -0.57 -0.78 -0.0000
+iter: 3 18:32:25 -165.227631 -1.17 -0.79 -0.0000
+iter: 4 18:32:26 -164.189561 -1.82 -1.01 -0.0000
+iter: 5 18:32:27 -163.342762 -1.46 -1.15 -0.0000
+iter: 6 18:32:28 -163.486422 -2.44 -1.66 -0.0000
+iter: 7 18:32:29 -163.294143 -2.38 -1.54 -0.0000
+iter: 8 18:32:29 -162.910312 -2.35 -1.72 -0.0000
+iter: 9 18:32:30 -162.897387 -3.50 -2.20 -0.0000
+iter: 10 18:32:31 -162.884839c -3.51 -2.34 -0.0000
+iter: 11 18:32:32 -162.879296c -3.99 -2.60 -0.0000
+iter: 12 18:32:33 -162.878395c -4.74 -2.94 -0.0000
+iter: 13 18:32:34 -162.878075c -5.32 -2.99 -0.0000
+iter: 14 18:32:35 -162.878081c -6.00 -3.08 -0.0000
+iter: 15 18:32:35 -162.877983c -5.71 -3.33 -0.0000
+iter: 16 18:32:36 -162.877962c -6.83 -3.51 -0.0000
+iter: 17 18:32:37 -162.877903c -6.34 -3.55 -0.0000
+iter: 18 18:32:38 -162.877891c -6.46 -3.71 -0.0000
+iter: 19 18:32:39 -162.877878c -6.91 -3.83 -0.0000
+iter: 20 18:32:40 -162.877880c -7.02 -4.04c -0.0000
+iter: 21 18:32:41 -162.877881c -7.61c -4.17c -0.0000
+
+Converged after 21 iterations.
+
+Dipole moment: (-14.120237, 8.152323, -5.133334) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 C ( 0.000000, 0.000000, 0.000000)
+ 1 C ( 0.000000, 0.000000, -0.000000)
+ 2 C ( 0.000000, 0.000000, 0.000000)
+ 3 C ( 0.000000, 0.000000, 0.000000)
+ 4 C ( 0.000000, 0.000000, 0.000000)
+ 5 C ( 0.000000, 0.000000, -0.000000)
+ 6 C ( 0.000000, 0.000000, 0.000000)
+ 7 C ( 0.000000, 0.000000, -0.000000)
+ 8 C ( 0.000000, 0.000000, 0.000000)
+ 9 C ( 0.000000, 0.000000, -0.000000)
+ 10 C ( 0.000000, 0.000000, 0.000000)
+ 11 C ( 0.000000, 0.000000, -0.000000)
+ 12 C ( 0.000000, 0.000000, 0.000000)
+ 13 C ( 0.000000, 0.000000, -0.000000)
+ 14 C ( 0.000000, 0.000000, -0.000000)
+ 15 C ( 0.000000, 0.000000, -0.000000)
+ 16 C ( 0.000000, 0.000000, -0.000000)
+ 17 C ( 0.000000, 0.000000, -0.000000)
+ 18 C ( 0.000000, 0.000000, 0.000000)
+ 19 C ( 0.000000, 0.000000, -0.000000)
+ 20 C ( 0.000000, 0.000000, -0.000000)
+ 21 C ( 0.000000, 0.000000, -0.000000)
+ 22 C ( 0.000000, 0.000000, -0.000000)
+ 23 C ( 0.000000, 0.000000, 0.000000)
+ 24 C ( 0.000000, 0.000000, -0.000000)
+ 25 C ( 0.000000, 0.000000, -0.000000)
+ 26 C ( 0.000000, 0.000000, -0.000000)
+ 27 C ( 0.000000, 0.000000, -0.000000)
+ 28 C ( 0.000000, 0.000000, 0.000000)
+ 29 C ( 0.000000, 0.000000, -0.000000)
+ 30 C ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -31856.471580)
+
+Kinetic: -57.613054
+Potential: +118.693456
+External: +0.000000
+XC: -230.085363
+Entropy (-ST): -0.142916
+Local: +6.198539
+SIC: +0.000000
+--------------------------
+Free energy: -162.949339
+Extrapolated: -162.877881
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -25.67703 1.00000 -25.67703 1.00000
+ 1 -24.32193 1.00000 -24.32193 1.00000
+ 2 -24.32191 1.00000 -24.32191 1.00000
+ 3 -24.25569 1.00000 -24.25569 1.00000
+ 4 -24.25569 1.00000 -24.25569 1.00000
+ 5 -24.13394 1.00000 -24.13394 1.00000
+ 6 -23.39380 1.00000 -23.39380 1.00000
+ 7 -21.48111 1.00000 -21.48111 1.00000
+ 8 -21.35117 1.00000 -21.35117 1.00000
+ 9 -21.35117 1.00000 -21.35117 1.00000
+ 10 -21.11267 1.00000 -21.11267 1.00000
+ 11 -21.11265 1.00000 -21.11265 1.00000
+ 12 -20.77221 1.00000 -20.77221 1.00000
+ 13 -20.42451 1.00000 -20.42451 1.00000
+ 14 -20.42447 1.00000 -20.42447 1.00000
+ 15 -19.46106 1.00000 -19.46106 1.00000
+ 16 -18.71424 1.00000 -18.71424 1.00000
+ 17 -18.71420 1.00000 -18.71420 1.00000
+ 18 -17.92501 1.00000 -17.92501 1.00000
+ 19 -16.40650 1.00000 -16.40650 1.00000
+ 20 -16.33813 1.00000 -16.33813 1.00000
+ 21 -16.33810 1.00000 -16.33810 1.00000
+ 22 -16.04933 1.00000 -16.04933 1.00000
+ 23 -16.04933 1.00000 -16.04933 1.00000
+ 24 -14.56849 1.00000 -14.56849 1.00000
+ 25 -14.08158 1.00000 -14.08158 1.00000
+ 26 -14.08156 1.00000 -14.08156 1.00000
+ 27 -14.05652 1.00000 -14.05652 1.00000
+ 28 -13.67937 1.00000 -13.67937 1.00000
+ 29 -13.60503 1.00000 -13.60503 1.00000
+ 30 -13.60502 1.00000 -13.60502 1.00000
+ 31 -12.77071 1.00000 -12.77071 1.00000
+ 32 -12.77052 1.00000 -12.77052 1.00000
+ 33 -12.77050 1.00000 -12.77050 1.00000
+ 34 -12.69689 1.00000 -12.69689 1.00000
+ 35 -12.22404 1.00000 -12.22404 1.00000
+ 36 -12.22401 1.00000 -12.22401 1.00000
+ 37 -11.33571 1.00000 -11.33571 1.00000
+ 38 -11.02682 1.00000 -11.02682 1.00000
+ 39 -11.02680 1.00000 -11.02680 1.00000
+ 40 -10.98114 1.00000 -10.98114 1.00000
+ 41 -10.98114 1.00000 -10.98114 1.00000
+ 42 -10.87919 1.00000 -10.87919 1.00000
+ 43 -10.67834 1.00000 -10.67834 1.00000
+ 44 -10.67831 1.00000 -10.67831 1.00000
+ 45 -10.17071 1.00000 -10.17071 1.00000
+ 46 -9.82398 1.00000 -9.82398 1.00000
+ 47 -9.68101 1.00000 -9.68101 1.00000
+ 48 -9.62902 1.00000 -9.62902 1.00000
+ 49 -9.57014 1.00000 -9.57014 1.00000
+ 50 -9.57011 1.00000 -9.57011 1.00000
+ 51 -8.09338 1.00000 -8.09338 1.00000
+ 52 -8.09336 1.00000 -8.09336 1.00000
+ 53 -7.80885 1.00000 -7.80885 1.00000
+ 54 -7.70679 1.00000 -7.70679 1.00000
+ 55 -7.70678 1.00000 -7.70678 1.00000
+ 56 -7.62067 1.00000 -7.62067 1.00000
+ 57 -7.62065 1.00000 -7.62065 1.00000
+ 58 -7.41041 1.00000 -7.41041 1.00000
+ 59 -7.29511 1.00000 -7.29511 1.00000
+ 60 -7.29508 1.00000 -7.29508 1.00000
+ 61 -5.61185 0.49716 -5.61185 0.49716
+ 62 -4.95737 0.00142 -4.95737 0.00142
+ 63 -4.95733 0.00142 -4.95733 0.00142
+ 64 -3.10453 0.00000 -3.10453 0.00000
+ 65 -3.10448 0.00000 -3.10448 0.00000
+ 66 -2.80310 0.00000 -2.80310 0.00000
+ 67 -1.99975 0.00000 -1.99975 0.00000
+ 68 -1.90622 0.00000 -1.90622 0.00000
+ 69 -1.90620 0.00000 -1.90620 0.00000
+ 70 -1.80789 0.00000 -1.80789 0.00000
+ 71 -1.80788 0.00000 -1.80788 0.00000
+ 72 -0.76457 0.00000 -0.76457 0.00000
+ 73 0.27626 0.00000 0.27626 0.00000
+ 74 1.20883 0.00000 1.20883 0.00000
+ 75 1.43346 0.00000 1.43346 0.00000
+ 76 2.64929 0.00000 2.64929 0.00000
+ 77 2.65203 0.00000 2.65203 0.00000
+
+Fermi level: -5.61298
+
+Gap: 1.683 eV
+Transition (v -> c):
+ (s=1, k=0, n=60, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=61, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 C 0.65269 -0.37683 -0.00000
+ 1 C 0.09779 0.05681 -0.00000
+ 2 C 0.00007 0.75335 -0.00000
+ 3 C -0.02349 -0.01416 0.00000
+ 4 C 0.00052 0.02743 0.00000
+ 5 C 1.82039 1.22067 0.00000
+ 6 C 1.96734 0.96684 0.00000
+ 7 C 0.02420 -0.01397 0.00000
+ 8 C -0.65239 -0.37673 -0.00000
+ 9 C -1.82048 1.22075 0.00000
+ 10 C 0.14636 -2.18719 0.00000
+ 11 C -0.00030 -0.11309 -0.00000
+ 12 C -0.09824 0.05672 0.00000
+ 13 C -1.96744 0.96620 0.00000
+ 14 C -0.14694 -2.18684 0.00000
+ 15 C -1.19410 0.25496 0.00000
+ 16 C -0.37723 -1.16117 -0.00000
+ 17 C 0.00014 0.09792 0.00000
+ 18 C 0.08495 -0.04905 0.00000
+ 19 C 0.00039 -0.89440 0.00000
+ 20 C 0.03739 0.02068 0.00000
+ 21 C -0.77450 0.44716 0.00000
+ 22 C -0.08473 -0.04908 0.00000
+ 23 C 1.19416 0.25416 0.00000
+ 24 C -0.03767 0.02175 0.00000
+ 25 C 0.00079 -0.04272 0.00000
+ 26 C 0.81698 0.90728 -0.00000
+ 27 C -0.00052 0.00030 -0.00000
+ 28 C 0.37697 -1.16125 0.00000
+ 29 C 0.77477 0.44687 0.00000
+ 30 C -0.81785 0.90664 0.00000
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-----------------------------------------------------------
+Forces: 0.789 0.789 3.7% ||
+Hamiltonian: 0.328 0.002 0.0% |
+ Atomic: 0.123 0.037 0.2% |
+ XC Correction: 0.087 0.087 0.4% |
+ Calculate atomic Hamiltonians: 0.105 0.105 0.5% |
+ Communicate: 0.000 0.000 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.000 0.000 0.0% |
+ XC 3D grid: 0.096 0.096 0.5% |
+LCAO initialization: 0.580 0.009 0.0% |
+ LCAO eigensolver: 0.100 0.000 0.0% |
+ Calculate projections: 0.000 0.000 0.0% |
+ DenseAtomicCorrection: 0.001 0.001 0.0% |
+ Distribute overlap matrix: 0.005 0.005 0.0% |
+ Orbital Layouts: 0.005 0.005 0.0% |
+ Potential matrix: 0.088 0.088 0.4% |
+ LCAO to grid: 0.388 0.388 1.8% ||
+ Set positions (LCAO WFS): 0.083 0.016 0.1% |
+ Basic WFS set positions: 0.001 0.001 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.041 0.041 0.2% |
+ ST tci: 0.010 0.010 0.0% |
+ mktci: 0.015 0.015 0.1% |
+PWDescriptor: 0.155 0.155 0.7% |
+SCF-cycle: 17.850 0.041 0.2% |
+ Davidson: 6.954 2.154 10.1% |---|
+ Apply H: 0.901 0.871 4.1% |-|
+ HMM T: 0.030 0.030 0.1% |
+ Subspace diag: 1.169 0.007 0.0% |
+ calc_h_matrix: 0.974 0.090 0.4% |
+ Apply H: 0.884 0.855 4.0% |-|
+ HMM T: 0.029 0.029 0.1% |
+ diagonalize: 0.065 0.065 0.3% |
+ rotate_psi: 0.123 0.123 0.6% |
+ calc. matrices: 2.175 0.433 2.0% ||
+ Apply H: 1.742 1.683 7.9% |--|
+ HMM T: 0.060 0.060 0.3% |
+ diagonalize: 0.306 0.306 1.4% ||
+ rotate_psi: 0.250 0.250 1.2% |
+ Density: 3.695 0.001 0.0% |
+ Atomic density matrices: 0.055 0.055 0.3% |
+ Mix: 3.030 3.030 14.2% |-----|
+ Multipole moments: 0.004 0.004 0.0% |
+ Pseudo density: 0.606 0.468 2.2% ||
+ Symmetrize density: 0.138 0.138 0.6% |
+ Hamiltonian: 7.134 0.040 0.2% |
+ Atomic: 2.593 0.833 3.9% |-|
+ XC Correction: 1.760 1.760 8.2% |--|
+ Calculate atomic Hamiltonians: 2.308 2.308 10.8% |---|
+ Communicate: 0.100 0.100 0.5% |
+ Poisson: 0.009 0.009 0.0% |
+ XC 3D grid: 2.084 2.084 9.7% |---|
+ Orthonormalize: 0.025 0.000 0.0% |
+ calc_s_matrix: 0.002 0.002 0.0% |
+ inverse-cholesky: 0.001 0.001 0.0% |
+ projections: 0.018 0.018 0.1% |
+ rotate_psi_s: 0.003 0.003 0.0% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 1.691 1.691 7.9% |--|
+-----------------------------------------------------------
+Total: 21.394 100.0%
+
+Memory usage: 264.42 MiB
+Date: Mon Jun 1 18:32:42 2026
diff --git a/tests/data/gpaw_graphene_test/v_C_+1/relax.py b/tests/data/gpaw_graphene_test/v_C_+1/relax.py
new file mode 100644
index 000000000..87a8af15c
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/v_C_+1/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=200),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=1,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=5.0)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_graphene_test/v_C_+1/relax.traj b/tests/data/gpaw_graphene_test/v_C_+1/relax.traj
new file mode 100644
index 000000000..c2ae21f13
Binary files /dev/null and b/tests/data/gpaw_graphene_test/v_C_+1/relax.traj differ
diff --git a/tests/data/gpaw_graphene_test/v_C_+1/relaxed.gpw.gz b/tests/data/gpaw_graphene_test/v_C_+1/relaxed.gpw.gz
new file mode 100644
index 000000000..3ab71f7bf
Binary files /dev/null and b/tests/data/gpaw_graphene_test/v_C_+1/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_graphene_test/v_C_+1/structure.cif b/tests/data/gpaw_graphene_test/v_C_+1/structure.cif
new file mode 100644
index 000000000..0ac794a9b
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/v_C_+1/structure.cif
@@ -0,0 +1,57 @@
+# generated using pymatgen
+data_C
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 9.84000000
+_cell_length_b 9.84000000
+_cell_length_c 20.00000000
+_cell_angle_alpha 90.00000000
+_cell_angle_beta 90.00000000
+_cell_angle_gamma 120.00000000
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural C
+_chemical_formula_sum C31
+_cell_volume 1677.06858649
+_cell_formula_units_Z 31
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ C C1 1 0.00000000 0.00000000 0.25000000 1.0
+ C C1 1 0.00000000 0.25000000 0.25000000 1.0
+ C C1 1 0.00000000 0.50000000 0.25000000 1.0
+ C C1 1 0.00000000 0.75000000 0.25000000 1.0
+ C C1 1 0.25000000 0.00000000 0.25000000 1.0
+ C C1 1 0.25000000 0.25000000 0.25000000 1.0
+ C C1 1 0.25000000 0.50000000 0.25000000 1.0
+ C C1 1 0.25000000 0.75000000 0.25000000 1.0
+ C C1 1 0.50000000 0.00000000 0.25000000 1.0
+ C C1 1 0.50000000 0.25000000 0.25000000 1.0
+ C C1 1 0.50000000 0.75000000 0.25000000 1.0
+ C C1 1 0.75000000 0.00000000 0.25000000 1.0
+ C C1 1 0.75000000 0.25000000 0.25000000 1.0
+ C C1 1 0.75000000 0.50000000 0.25000000 1.0
+ C C1 1 0.75000000 0.75000000 0.25000000 1.0
+ C C2 1 0.08333308 0.16666692 0.25000000 1.0
+ C C2 1 0.08333308 0.41666692 0.25000000 1.0
+ C C2 1 0.08333308 0.66666692 0.25000000 1.0
+ C C2 1 0.08333308 0.91666692 0.25000000 1.0
+ C C2 1 0.33333308 0.16666692 0.25000000 1.0
+ C C2 1 0.33333308 0.41666692 0.25000000 1.0
+ C C2 1 0.33333308 0.66666692 0.25000000 1.0
+ C C2 1 0.33333308 0.91666692 0.25000000 1.0
+ C C2 1 0.58333308 0.16666692 0.25000000 1.0
+ C C2 1 0.58333308 0.41666692 0.25000000 1.0
+ C C2 1 0.58333308 0.66666692 0.25000000 1.0
+ C C2 1 0.58333308 0.91666692 0.25000000 1.0
+ C C2 1 0.83333308 0.16666692 0.25000000 1.0
+ C C2 1 0.83333308 0.41666692 0.25000000 1.0
+ C C2 1 0.83333308 0.66666692 0.25000000 1.0
+ C C2 1 0.83333308 0.91666692 0.25000000 1.0
diff --git a/tests/data/gpaw_graphene_test/v_C_-1/gpaw_output.txt b/tests/data/gpaw_graphene_test/v_C_-1/gpaw_output.txt
new file mode 100644
index 000000000..1a003b5d2
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/v_C_-1/gpaw_output.txt
@@ -0,0 +1,497 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 1 18:32:44 2026
+Arch: x86_64
+Pid: 73775
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/Graphene_with_GPAW/calculation_v_C_-1
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: -1
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 200.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ C:
+ name: Carbon
+ id: 4aa54d4b901d75f77cc0ea3eec22967b
+ Z: 6.0
+ valence: 4
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/C.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.20,
+ lmax: 2}
+ cutoffs: {filter: 1.14,
+ core: 1.14}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -13.751 0.635
+ - 2p(2.00) -5.284 0.635
+ - s 13.461 0.635
+ - p 21.927 0.635
+ - d 0.000 0.635
+
+ # Using partial waves for C as LCAO basis
+
+Reference energy: -31856.471580 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 -1 0)
+ ( 0 1 0) (-1 0 0)
+ ( 0 0 1) ( 0 0 1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 200.000 eV
+ Number of coefficients: 10775 (reduced to 5388)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 35*35*70 grid
+ Fine grid: 70*70*140 grid
+ Total Charge: -1.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 70*70*140 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: -1.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 190.43 MiB
+ Calculator: 12.47 MiB
+ Density: 5.51 MiB
+ Arrays: 2.88 MiB
+ Localized functions: 1.42 MiB
+ Mixer: 1.21 MiB
+ Hamiltonian: 2.16 MiB
+ Arrays: 2.14 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 4.79 MiB
+ Arrays psit_nG: 1.62 MiB
+ Eigensolver: 1.34 MiB
+ Projections: 0.06 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.69 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 31
+Number of atomic orbitals: 124
+Number of bands in calculation: 79
+Number of valence electrons: 125
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 79 bands from LCAO basis set
+
+
+
+
+
+ C C C C
+ C C C C C C C C
+ C C C C C C C
+ C C C C C C C C
+ C C C C
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 C 0.000000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 1 C -1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 2 C -2.460000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 3 C 6.150000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 4 C 2.460000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 5 C 1.230000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 6 C 0.000000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 7 C -1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 8 C 4.920000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 9 C 3.690000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 10 C 1.230000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 11 C 7.380000 0.000000 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 12 C 6.150000 2.130422 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 13 C 4.920000 4.260845 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 14 C 3.690000 6.391267 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 15 C -0.000004 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 16 C -1.230004 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 17 C -2.460004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 18 C -3.690004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 19 C 2.459996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 20 C 1.229996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 21 C -0.000004 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 22 C -1.230004 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 23 C 4.919996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 24 C 3.689996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 25 C 2.459996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 26 C 1.229996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 27 C 7.379996 1.420284 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 28 C 6.149996 3.550706 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 29 C 4.919996 5.681129 5.000000 ( 0.0000, 0.0000, 0.0000)
+ 30 C 3.689996 7.811551 5.000000 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 9.840000 0.000000 0.000000 35 0.2435
+ 2. axis: yes -4.920000 8.521690 0.000000 35 0.2435
+ 3. axis: yes 0.000000 0.000000 20.000000 70 0.2857
+
+ Lengths: 9.840000 9.840000 20.000000
+ Angles: 90.000000 90.000000 120.000000
+
+Effective grid spacing dv^(1/3) = 0.2694
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:32:47 -172.696360 +0.0000
+iter: 2 18:32:48 -172.896854 -0.90 -0.82 -0.0000
+iter: 3 18:32:49 -169.896260 -1.06 -0.83 +0.0000
+iter: 4 18:32:49 -170.809519 -2.06 -1.31 -0.0000
+iter: 5 18:32:50 -168.523588 -2.39 -1.30 -0.0000
+iter: 6 18:32:51 -170.328096 -2.61 -1.57 +0.0000
+iter: 7 18:32:52 -168.181586 -1.78 -1.32 +0.0000
+iter: 8 18:32:53 -168.135188 -2.72 -1.96 +0.0000
+iter: 9 18:32:54 -168.023487 -3.58 -2.01 -0.0000
+iter: 10 18:32:55 -168.040410 -4.42 -2.12 -0.0000
+iter: 11 18:32:56 -168.396879 -2.85 -2.09 -0.0000
+iter: 12 18:32:57 -167.987417 -3.38 -1.79 +0.0000
+iter: 13 18:32:57 -168.027150 -4.59 -2.32 +0.0000
+iter: 14 18:32:58 -168.014967c -3.71 -2.12 +0.0000
+iter: 15 18:32:59 -167.984332c -4.48 -2.38 +0.0000
+iter: 16 18:33:00 -167.977341c -4.21 -2.62 -0.0000
+iter: 17 18:33:01 -167.976616c -5.50 -2.68 -0.0000
+iter: 18 18:33:02 -167.981173c -5.30 -2.93 -0.0000
+iter: 19 18:33:03 -167.976278c -5.16 -2.53 -0.0000
+iter: 20 18:33:04 -167.975317c -5.41 -2.79 -0.0000
+iter: 21 18:33:04 -167.975529c -6.09 -3.31 -0.0000
+iter: 22 18:33:05 -167.975158c -5.84 -3.44 -0.0000
+iter: 23 18:33:06 -167.975288c -6.05 -3.47 -0.0000
+iter: 24 18:33:07 -167.975301c -7.09 -3.72 -0.0000
+iter: 25 18:33:08 -167.975300c -7.46c -3.75 -0.0000
+iter: 26 18:33:09 -167.975309c -7.51c -3.80 -0.0000
+iter: 27 18:33:10 -167.975277c -6.52 -3.88 -0.0000
+iter: 28 18:33:11 -167.975276c -7.08 -4.15c -0.0000
+iter: 29 18:33:12 -167.975284c -7.13 -4.19c -0.0000
+iter: 30 18:33:13 -167.975281c -8.19c -4.36c -0.0000
+
+Converged after 30 iterations.
+
+Dipole moment: (-13.957017, 8.058087, 2.228699) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000005)
+Local magnetic moments:
+ 0 C ( 0.000000, 0.000000, -0.000000)
+ 1 C ( 0.000000, 0.000000, -0.000000)
+ 2 C ( 0.000000, 0.000000, -0.000000)
+ 3 C ( 0.000000, 0.000000, -0.000000)
+ 4 C ( 0.000000, 0.000000, -0.000000)
+ 5 C ( 0.000000, 0.000000, -0.000000)
+ 6 C ( 0.000000, 0.000000, -0.000000)
+ 7 C ( 0.000000, 0.000000, -0.000000)
+ 8 C ( 0.000000, 0.000000, -0.000000)
+ 9 C ( 0.000000, 0.000000, -0.000000)
+ 10 C ( 0.000000, 0.000000, -0.000000)
+ 11 C ( 0.000000, 0.000000, -0.000000)
+ 12 C ( 0.000000, 0.000000, 0.000000)
+ 13 C ( 0.000000, 0.000000, -0.000000)
+ 14 C ( 0.000000, 0.000000, -0.000000)
+ 15 C ( 0.000000, 0.000000, -0.000000)
+ 16 C ( 0.000000, 0.000000, -0.000000)
+ 17 C ( 0.000000, 0.000000, 0.000000)
+ 18 C ( 0.000000, 0.000000, 0.000000)
+ 19 C ( 0.000000, 0.000000, 0.000000)
+ 20 C ( 0.000000, 0.000000, -0.000000)
+ 21 C ( 0.000000, 0.000000, 0.000000)
+ 22 C ( 0.000000, 0.000000, 0.000000)
+ 23 C ( 0.000000, 0.000000, -0.000000)
+ 24 C ( 0.000000, 0.000000, -0.000001)
+ 25 C ( 0.000000, 0.000000, -0.000000)
+ 26 C ( 0.000000, 0.000000, -0.000000)
+ 27 C ( 0.000000, 0.000000, 0.000000)
+ 28 C ( 0.000000, 0.000000, -0.000000)
+ 29 C ( 0.000000, 0.000000, 0.000000)
+ 30 C ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -31856.471580)
+
+Kinetic: -30.526032
+Potential: +104.539650
+External: +0.000000
+XC: -248.026317
+Entropy (-ST): -0.269571
+Local: +6.172204
+SIC: +0.000000
+--------------------------
+Free energy: -168.110066
+Extrapolated: -167.975281
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -21.75992 1.00000 -21.75992 1.00000
+ 1 -20.41564 1.00000 -20.41564 1.00000
+ 2 -20.41563 1.00000 -20.41563 1.00000
+ 3 -20.35034 1.00000 -20.35034 1.00000
+ 4 -20.14449 1.00000 -20.14449 1.00000
+ 5 -20.14448 1.00000 -20.14448 1.00000
+ 6 -19.19338 1.00000 -19.19338 1.00000
+ 7 -17.44781 1.00000 -17.44781 1.00000
+ 8 -17.33068 1.00000 -17.33068 1.00000
+ 9 -17.33068 1.00000 -17.33068 1.00000
+ 10 -17.13265 1.00000 -17.13265 1.00000
+ 11 -17.13263 1.00000 -17.13263 1.00000
+ 12 -16.95649 1.00000 -16.95649 1.00000
+ 13 -16.36687 1.00000 -16.36687 1.00000
+ 14 -16.36683 1.00000 -16.36683 1.00000
+ 15 -15.25579 1.00000 -15.25579 1.00000
+ 16 -14.67690 1.00000 -14.67690 1.00000
+ 17 -14.67686 1.00000 -14.67686 1.00000
+ 18 -13.87069 1.00000 -13.87069 1.00000
+ 19 -12.39554 1.00000 -12.39554 1.00000
+ 20 -12.39552 1.00000 -12.39552 1.00000
+ 21 -12.31695 1.00000 -12.31695 1.00000
+ 22 -11.92766 1.00000 -11.92766 1.00000
+ 23 -11.92765 1.00000 -11.92765 1.00000
+ 24 -10.56790 1.00000 -10.56790 1.00000
+ 25 -10.15022 1.00000 -10.15022 1.00000
+ 26 -10.15020 1.00000 -10.15020 1.00000
+ 27 -10.08286 1.00000 -10.08286 1.00000
+ 28 -9.63349 1.00000 -9.63349 1.00000
+ 29 -9.50295 1.00000 -9.50295 1.00000
+ 30 -9.50295 1.00000 -9.50295 1.00000
+ 31 -8.96705 1.00000 -8.96705 1.00000
+ 32 -8.77323 1.00000 -8.77323 1.00000
+ 33 -8.71424 1.00000 -8.71424 1.00000
+ 34 -8.71422 1.00000 -8.71422 1.00000
+ 35 -8.17679 1.00000 -8.17679 1.00000
+ 36 -8.17676 1.00000 -8.17677 1.00000
+ 37 -7.31246 1.00000 -7.31246 1.00000
+ 38 -7.31246 1.00000 -7.31246 1.00000
+ 39 -7.27772 1.00000 -7.27772 1.00000
+ 40 -7.26443 1.00000 -7.26443 1.00000
+ 41 -7.06808 1.00000 -7.06808 1.00000
+ 42 -7.06807 1.00000 -7.06807 1.00000
+ 43 -6.71824 1.00000 -6.71824 1.00000
+ 44 -6.71822 1.00000 -6.71822 1.00000
+ 45 -6.15598 1.00000 -6.15598 1.00000
+ 46 -5.65573 1.00000 -5.65573 1.00000
+ 47 -5.51617 1.00000 -5.51617 1.00000
+ 48 -5.51614 1.00000 -5.51614 1.00000
+ 49 -5.50361 1.00000 -5.50361 1.00000
+ 50 -5.06208 1.00000 -5.06208 1.00000
+ 51 -4.06928 1.00000 -4.06928 1.00000
+ 52 -4.06926 1.00000 -4.06926 1.00000
+ 53 -3.97004 1.00000 -3.97004 1.00000
+ 54 -3.91028 1.00000 -3.91028 1.00000
+ 55 -3.91028 1.00000 -3.91028 1.00000
+ 56 -3.78355 1.00000 -3.78355 1.00000
+ 57 -3.77218 1.00000 -3.77218 1.00000
+ 58 -3.77217 1.00000 -3.77217 1.00000
+ 59 -3.35692 1.00000 -3.35692 1.00000
+ 60 -3.35689 1.00000 -3.35689 1.00000
+ 61 -1.36924 0.99997 -1.36924 0.99997
+ 62 -0.18353 0.18225 -0.18353 0.18226
+ 63 -0.18350 0.18221 -0.18351 0.18222
+ 64 -0.14827 0.13544 -0.14827 0.13544
+ 65 0.65825 0.00005 0.65825 0.00005
+ 66 0.70254 0.00003 0.70254 0.00003
+ 67 0.70259 0.00003 0.70259 0.00003
+ 68 0.84700 0.00001 0.84700 0.00001
+ 69 1.05950 0.00000 1.05950 0.00000
+ 70 1.88718 0.00000 1.88718 0.00000
+ 71 1.88719 0.00000 1.88719 0.00000
+ 72 1.89796 0.00000 1.89796 0.00000
+ 73 1.91522 0.00000 1.91522 0.00000
+ 74 1.91945 0.00000 1.91945 0.00000
+ 75 1.91948 0.00000 1.91953 0.00000
+ 76 1.92555 0.00000 1.92555 0.00000
+ 77 1.92816 0.00000 1.93188 0.00000
+ 78 1.93188 0.00000 1.95241 0.00000
+
+Fermi level: -0.33364
+
+Gap: 1.186 eV
+Transition (v -> c):
+ (s=0, k=0, n=61, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=62, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 C 0.36723 -0.21202 -0.00000
+ 1 C 0.00197 0.00143 -0.00000
+ 2 C 0.00010 0.42376 -0.00000
+ 3 C -0.25516 -0.14784 -0.00000
+ 4 C 0.00045 0.29490 -0.00000
+ 5 C 1.37721 1.11467 -0.00000
+ 6 C 1.65416 0.63583 -0.00000
+ 7 C 0.25583 -0.14770 -0.00000
+ 8 C -0.36694 -0.21197 -0.00000
+ 9 C -1.37744 1.11516 -0.00000
+ 10 C 0.27644 -1.75046 -0.00000
+ 11 C -0.00025 -0.00243 -0.00000
+ 12 C -0.00241 0.00139 -0.00000
+ 13 C -1.65448 0.63531 -0.00000
+ 14 C -0.27672 -1.75004 -0.00000
+ 15 C -0.64304 0.10273 -0.00000
+ 16 C -0.23366 -0.60781 -0.00000
+ 17 C 0.00020 0.34534 0.00000
+ 18 C 0.29923 -0.17276 0.00000
+ 19 C 0.00024 -0.90364 0.00001
+ 20 C 0.86724 0.49963 -0.00000
+ 21 C -0.78240 0.45172 0.00001
+ 22 C -0.29897 -0.17284 0.00000
+ 23 C 0.64330 0.10176 -0.00000
+ 24 C -0.86862 0.50150 -0.00001
+ 25 C 0.00093 -1.00087 -0.00000
+ 26 C 0.40955 0.50626 -0.00000
+ 27 C -0.00052 0.00030 0.00001
+ 28 C 0.23352 -0.60800 -0.00000
+ 29 C 0.78270 0.45161 0.00001
+ 30 C -0.41049 0.50552 -0.00000
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-----------------------------------------------------------
+Forces: 0.792 0.792 2.7% ||
+Hamiltonian: 0.329 0.002 0.0% |
+ Atomic: 0.127 0.036 0.1% |
+ XC Correction: 0.091 0.091 0.3% |
+ Calculate atomic Hamiltonians: 0.103 0.103 0.3% |
+ Communicate: 0.000 0.000 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.001 0.001 0.0% |
+ XC 3D grid: 0.096 0.096 0.3% |
+LCAO initialization: 0.612 0.009 0.0% |
+ LCAO eigensolver: 0.096 0.000 0.0% |
+ Calculate projections: 0.000 0.000 0.0% |
+ DenseAtomicCorrection: 0.001 0.001 0.0% |
+ Distribute overlap matrix: 0.004 0.004 0.0% |
+ Orbital Layouts: 0.005 0.005 0.0% |
+ Potential matrix: 0.085 0.085 0.3% |
+ LCAO to grid: 0.422 0.422 1.4% ||
+ Set positions (LCAO WFS): 0.085 0.016 0.1% |
+ Basic WFS set positions: 0.001 0.001 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.042 0.042 0.1% |
+ ST tci: 0.010 0.010 0.0% |
+ mktci: 0.016 0.016 0.1% |
+PWDescriptor: 0.144 0.144 0.5% |
+SCF-cycle: 26.043 0.054 0.2% |
+ Davidson: 10.136 3.170 10.7% |---|
+ Apply H: 1.318 1.281 4.3% |-|
+ HMM T: 0.037 0.037 0.1% |
+ Subspace diag: 1.695 0.010 0.0% |
+ calc_h_matrix: 1.422 0.124 0.4% |
+ Apply H: 1.298 1.265 4.3% |-|
+ HMM T: 0.033 0.033 0.1% |
+ diagonalize: 0.101 0.101 0.3% |
+ rotate_psi: 0.163 0.163 0.5% |
+ calc. matrices: 3.138 0.633 2.1% ||
+ Apply H: 2.505 2.430 8.2% |--|
+ HMM T: 0.075 0.075 0.3% |
+ diagonalize: 0.454 0.454 1.5% ||
+ rotate_psi: 0.361 0.361 1.2% |
+ Density: 5.327 0.001 0.0% |
+ Atomic density matrices: 0.079 0.079 0.3% |
+ Mix: 4.366 4.366 14.7% |-----|
+ Multipole moments: 0.006 0.006 0.0% |
+ Pseudo density: 0.876 0.675 2.3% ||
+ Symmetrize density: 0.201 0.201 0.7% |
+ Hamiltonian: 10.498 0.060 0.2% |
+ Atomic: 3.766 1.165 3.9% |-|
+ XC Correction: 2.601 2.601 8.8% |---|
+ Calculate atomic Hamiltonians: 3.408 3.408 11.5% |----|
+ Communicate: 0.116 0.116 0.4% |
+ Poisson: 0.017 0.017 0.1% |
+ XC 3D grid: 3.131 3.131 10.6% |---|
+ Orthonormalize: 0.027 0.000 0.0% |
+ calc_s_matrix: 0.002 0.002 0.0% |
+ inverse-cholesky: 0.001 0.001 0.0% |
+ projections: 0.020 0.020 0.1% |
+ rotate_psi_s: 0.003 0.003 0.0% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 1.711 1.711 5.8% |-|
+-----------------------------------------------------------
+Total: 29.633 100.0%
+
+Memory usage: 261.27 MiB
+Date: Mon Jun 1 18:33:13 2026
diff --git a/tests/data/gpaw_graphene_test/v_C_-1/relax.py b/tests/data/gpaw_graphene_test/v_C_-1/relax.py
new file mode 100644
index 000000000..76e548dc9
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/v_C_-1/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=200),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=-1,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=5.0)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_graphene_test/v_C_-1/relax.traj b/tests/data/gpaw_graphene_test/v_C_-1/relax.traj
new file mode 100644
index 000000000..fc9c8848c
Binary files /dev/null and b/tests/data/gpaw_graphene_test/v_C_-1/relax.traj differ
diff --git a/tests/data/gpaw_graphene_test/v_C_-1/relaxed.gpw.gz b/tests/data/gpaw_graphene_test/v_C_-1/relaxed.gpw.gz
new file mode 100644
index 000000000..3cdf208cf
Binary files /dev/null and b/tests/data/gpaw_graphene_test/v_C_-1/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_graphene_test/v_C_-1/structure.cif b/tests/data/gpaw_graphene_test/v_C_-1/structure.cif
new file mode 100644
index 000000000..0ac794a9b
--- /dev/null
+++ b/tests/data/gpaw_graphene_test/v_C_-1/structure.cif
@@ -0,0 +1,57 @@
+# generated using pymatgen
+data_C
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 9.84000000
+_cell_length_b 9.84000000
+_cell_length_c 20.00000000
+_cell_angle_alpha 90.00000000
+_cell_angle_beta 90.00000000
+_cell_angle_gamma 120.00000000
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural C
+_chemical_formula_sum C31
+_cell_volume 1677.06858649
+_cell_formula_units_Z 31
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ C C1 1 0.00000000 0.00000000 0.25000000 1.0
+ C C1 1 0.00000000 0.25000000 0.25000000 1.0
+ C C1 1 0.00000000 0.50000000 0.25000000 1.0
+ C C1 1 0.00000000 0.75000000 0.25000000 1.0
+ C C1 1 0.25000000 0.00000000 0.25000000 1.0
+ C C1 1 0.25000000 0.25000000 0.25000000 1.0
+ C C1 1 0.25000000 0.50000000 0.25000000 1.0
+ C C1 1 0.25000000 0.75000000 0.25000000 1.0
+ C C1 1 0.50000000 0.00000000 0.25000000 1.0
+ C C1 1 0.50000000 0.25000000 0.25000000 1.0
+ C C1 1 0.50000000 0.75000000 0.25000000 1.0
+ C C1 1 0.75000000 0.00000000 0.25000000 1.0
+ C C1 1 0.75000000 0.25000000 0.25000000 1.0
+ C C1 1 0.75000000 0.50000000 0.25000000 1.0
+ C C1 1 0.75000000 0.75000000 0.25000000 1.0
+ C C2 1 0.08333308 0.16666692 0.25000000 1.0
+ C C2 1 0.08333308 0.41666692 0.25000000 1.0
+ C C2 1 0.08333308 0.66666692 0.25000000 1.0
+ C C2 1 0.08333308 0.91666692 0.25000000 1.0
+ C C2 1 0.33333308 0.16666692 0.25000000 1.0
+ C C2 1 0.33333308 0.41666692 0.25000000 1.0
+ C C2 1 0.33333308 0.66666692 0.25000000 1.0
+ C C2 1 0.33333308 0.91666692 0.25000000 1.0
+ C C2 1 0.58333308 0.16666692 0.25000000 1.0
+ C C2 1 0.58333308 0.41666692 0.25000000 1.0
+ C C2 1 0.58333308 0.66666692 0.25000000 1.0
+ C C2 1 0.58333308 0.91666692 0.25000000 1.0
+ C C2 1 0.83333308 0.16666692 0.25000000 1.0
+ C C2 1 0.83333308 0.41666692 0.25000000 1.0
+ C C2 1 0.83333308 0.66666692 0.25000000 1.0
+ C C2 1 0.83333308 0.91666692 0.25000000 1.0
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/gpaw_output.txt b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/gpaw_output.txt
new file mode 100644
index 000000000..28d89d1a3
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/gpaw_output.txt
@@ -0,0 +1,24822 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Thu Jun 18 17:53:15 2026
+Arch: x86_64
+Pid: 120010
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 1
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 250.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -362952.657698 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 0 1)
+ ( 0 1 0) ( 0 1 0)
+ ( 0 0 1) ( 1 0 0)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 250.000 eV
+ Number of coefficients: 8021 (reduced to 4011)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 40*40*40 grid
+ Fine grid: 80*80*80 grid
+ Total Charge: 1.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 80*80*80 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 1.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 176.21 MiB
+ Calculator: 35.83 MiB
+ Density: 4.32 MiB
+ Arrays: 2.14 MiB
+ Localized functions: 1.33 MiB
+ Mixer: 0.85 MiB
+ Hamiltonian: 1.62 MiB
+ Arrays: 1.59 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 29.89 MiB
+ Arrays psit_nG: 7.15 MiB
+ Eigensolver: 20.27 MiB
+ Projections: 1.11 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.28 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 96
+Number of atomic orbitals: 580
+Number of bands in calculation: 467
+Number of valence electrons: 771
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 467 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296813 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156176 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437451 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859363 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718725 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718725 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859363 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437451 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.859363 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718725 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.156176 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296813 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.859363 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015539 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437451 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859363 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156176 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578088 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.156176 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.000000 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296813 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.718725 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015539 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437451 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734264 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156176 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.578088 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874901 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593627 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.734264 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296813 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.296813 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.437451 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.156176 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.859363 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.859363 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.874901 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.296813 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.718725 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000000 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.734264 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156176 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.859363 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874901 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.718725 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859363 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718725 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.718725 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015539 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.578088 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.000000 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.296813 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.718725 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437451 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.296813 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718725 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.437451 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859363 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156176 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437451 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.859363 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.437451 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296813 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.000000 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.718725 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859363 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:53:33 49.587751 +0.0000
+iter: 2 17:53:37 51.567542 -1.49 -1.10 -0.0000
+iter: 3 17:53:42 71.835737 -1.79 -1.13 -0.0000
+iter: 4 17:53:46 73.300277 -2.24 -1.54 -0.0000
+iter: 5 17:53:51 75.267032 -2.18 -1.92 -0.0000
+iter: 6 17:53:55 75.339660 -2.75 -2.18 -0.0000
+iter: 7 17:54:00 75.322860c -3.37 -2.31 -0.0000
+iter: 8 17:54:04 75.394323c -3.42 -2.51 -0.0000
+iter: 9 17:54:09 75.393976c -4.73 -2.97 -0.0000
+iter: 10 17:54:13 75.397187c -4.74 -2.99 -0.0000
+iter: 11 17:54:18 75.397047c -5.49 -3.19 -0.0000
+iter: 12 17:54:23 75.396335c -6.44 -3.42 -0.0000
+iter: 13 17:54:27 75.396381c -6.17 -3.49 -0.0000
+iter: 14 17:54:32 75.396776c -6.04 -3.56 -0.0000
+iter: 15 17:54:36 75.396900c -6.64 -3.61 -0.0000
+iter: 16 17:54:41 75.396711c -7.13 -3.63 -0.0000
+iter: 17 17:54:45 75.396673c -7.02 -3.68 -0.0000
+iter: 18 17:54:50 75.396785c -7.49c -3.73 -0.0000
+iter: 19 17:54:54 75.396803c -7.16 -3.75 -0.0000
+iter: 20 17:54:59 75.396708c -7.53c -3.75 -0.0000
+iter: 21 17:55:03 75.396664c -7.06 -3.78 -0.0000
+iter: 22 17:55:08 75.396813c -7.17 -3.85 -0.0000
+iter: 23 17:55:12 75.396795c -7.91c -3.92 -0.0000
+iter: 24 17:55:17 75.396670c -7.51c -3.95 -0.0000
+iter: 25 17:55:21 75.396716c -6.57 -4.03c -0.0000
+iter: 26 17:55:26 75.396692c -7.69c -4.33c -0.0000
+
+Converged after 26 iterations.
+
+Dipole moment: (-0.265563, 0.692701, -0.268952) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1217.703611
+Potential: +1787.368880
+External: +0.000000
+XC: -505.641950
+Entropy (-ST): -0.283876
+Local: +11.515311
+SIC: +0.000000
+--------------------------
+Free energy: +75.254754
+Extrapolated: +75.396692
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -70.10264 1.00000 -70.10264 1.00000
+ 1 -67.61944 1.00000 -67.61944 1.00000
+ 2 -67.61793 1.00000 -67.61793 1.00000
+ 3 -67.61221 1.00000 -67.61221 1.00000
+ 4 -67.61183 1.00000 -67.61183 1.00000
+ 5 -67.61068 1.00000 -67.61068 1.00000
+ 6 -67.61029 1.00000 -67.61029 1.00000
+ 7 -66.81864 1.00000 -66.81864 1.00000
+ 8 -66.81834 1.00000 -66.81834 1.00000
+ 9 -66.80789 1.00000 -66.80789 1.00000
+ 10 -66.80740 1.00000 -66.80740 1.00000
+ 11 -66.80692 1.00000 -66.80692 1.00000
+ 12 -66.80692 1.00000 -66.80692 1.00000
+ 13 -66.79544 1.00000 -66.79544 1.00000
+ 14 -66.79519 1.00000 -66.79519 1.00000
+ 15 -66.69051 1.00000 -66.69051 1.00000
+ 16 -66.68903 1.00000 -66.68903 1.00000
+ 17 -66.68857 1.00000 -66.68857 1.00000
+ 18 -66.68783 1.00000 -66.68783 1.00000
+ 19 -66.68355 1.00000 -66.68355 1.00000
+ 20 -66.68296 1.00000 -66.68296 1.00000
+ 21 -66.68250 1.00000 -66.68250 1.00000
+ 22 -66.68244 1.00000 -66.68244 1.00000
+ 23 -66.67897 1.00000 -66.67897 1.00000
+ 24 -66.67864 1.00000 -66.67864 1.00000
+ 25 -66.67793 1.00000 -66.67793 1.00000
+ 26 -66.67756 1.00000 -66.67756 1.00000
+ 27 -66.65921 1.00000 -66.65921 1.00000
+ 28 -66.65803 1.00000 -66.65803 1.00000
+ 29 -66.65760 1.00000 -66.65760 1.00000
+ 30 -66.65689 1.00000 -66.65689 1.00000
+ 31 -66.63727 1.00000 -66.63727 1.00000
+ 32 -66.63608 1.00000 -66.63608 1.00000
+ 33 -66.63571 1.00000 -66.63571 1.00000
+ 34 -66.63501 1.00000 -66.63501 1.00000
+ 35 -66.62389 1.00000 -66.62389 1.00000
+ 36 -66.62347 1.00000 -66.62347 1.00000
+ 37 -66.62299 1.00000 -66.62299 1.00000
+ 38 -66.62298 1.00000 -66.62298 1.00000
+ 39 -66.56839 1.00000 -66.56839 1.00000
+ 40 -66.56820 1.00000 -66.56820 1.00000
+ 41 -66.52845 1.00000 -66.52845 1.00000
+ 42 -66.52747 1.00000 -66.52747 1.00000
+ 43 -66.52674 1.00000 -66.52674 1.00000
+ 44 -66.52639 1.00000 -66.52639 1.00000
+ 45 -66.51658 1.00000 -66.51658 1.00000
+ 46 -66.51635 1.00000 -66.51635 1.00000
+ 47 -66.51585 1.00000 -66.51585 1.00000
+ 48 -66.51583 1.00000 -66.51583 1.00000
+ 49 -36.88781 1.00000 -36.88781 1.00000
+ 50 -36.88194 1.00000 -36.88194 1.00000
+ 51 -36.87797 1.00000 -36.87797 1.00000
+ 52 -34.49573 1.00000 -34.49573 1.00000
+ 53 -34.45955 1.00000 -34.45955 1.00000
+ 54 -34.45438 1.00000 -34.45438 1.00000
+ 55 -34.43272 1.00000 -34.43272 1.00000
+ 56 -34.42475 1.00000 -34.42475 1.00000
+ 57 -34.42436 1.00000 -34.42436 1.00000
+ 58 -34.30826 1.00000 -34.30826 1.00000
+ 59 -34.30798 1.00000 -34.30798 1.00000
+ 60 -34.30423 1.00000 -34.30423 1.00000
+ 61 -34.29388 1.00000 -34.29388 1.00000
+ 62 -34.29360 1.00000 -34.29360 1.00000
+ 63 -34.28791 1.00000 -34.28791 1.00000
+ 64 -34.28628 1.00000 -34.28628 1.00000
+ 65 -34.28617 1.00000 -34.28617 1.00000
+ 66 -34.28529 1.00000 -34.28529 1.00000
+ 67 -34.27435 1.00000 -34.27435 1.00000
+ 68 -34.27397 1.00000 -34.27397 1.00000
+ 69 -34.27100 1.00000 -34.27100 1.00000
+ 70 -33.56167 1.00000 -33.56167 1.00000
+ 71 -33.56059 1.00000 -33.56059 1.00000
+ 72 -33.55900 1.00000 -33.55900 1.00000
+ 73 -33.55845 1.00000 -33.55845 1.00000
+ 74 -33.55761 1.00000 -33.55761 1.00000
+ 75 -33.55612 1.00000 -33.55612 1.00000
+ 76 -33.55083 1.00000 -33.55083 1.00000
+ 77 -33.55014 1.00000 -33.55014 1.00000
+ 78 -33.54985 1.00000 -33.54985 1.00000
+ 79 -33.54866 1.00000 -33.54866 1.00000
+ 80 -33.54766 1.00000 -33.54766 1.00000
+ 81 -33.54744 1.00000 -33.54744 1.00000
+ 82 -33.54614 1.00000 -33.54614 1.00000
+ 83 -33.54587 1.00000 -33.54587 1.00000
+ 84 -33.54557 1.00000 -33.54557 1.00000
+ 85 -33.54497 1.00000 -33.54497 1.00000
+ 86 -33.54490 1.00000 -33.54490 1.00000
+ 87 -33.54431 1.00000 -33.54431 1.00000
+ 88 -33.53856 1.00000 -33.53856 1.00000
+ 89 -33.53612 1.00000 -33.53612 1.00000
+ 90 -33.53515 1.00000 -33.53515 1.00000
+ 91 -33.53415 1.00000 -33.53415 1.00000
+ 92 -33.53312 1.00000 -33.53312 1.00000
+ 93 -33.53255 1.00000 -33.53255 1.00000
+ 94 -33.45956 1.00000 -33.45956 1.00000
+ 95 -33.44572 1.00000 -33.44572 1.00000
+ 96 -33.44549 1.00000 -33.44549 1.00000
+ 97 -33.44339 1.00000 -33.44339 1.00000
+ 98 -33.44215 1.00000 -33.44215 1.00000
+ 99 -33.44030 1.00000 -33.44030 1.00000
+ 100 -33.43880 1.00000 -33.43880 1.00000
+ 101 -33.43649 1.00000 -33.43649 1.00000
+ 102 -33.43554 1.00000 -33.43554 1.00000
+ 103 -33.43545 1.00000 -33.43545 1.00000
+ 104 -33.43338 1.00000 -33.43338 1.00000
+ 105 -33.43146 1.00000 -33.43146 1.00000
+ 106 -33.43135 1.00000 -33.43135 1.00000
+ 107 -33.42990 1.00000 -33.42990 1.00000
+ 108 -33.42352 1.00000 -33.42352 1.00000
+ 109 -33.42342 1.00000 -33.42342 1.00000
+ 110 -33.42203 1.00000 -33.42203 1.00000
+ 111 -33.42094 1.00000 -33.42094 1.00000
+ 112 -33.41964 1.00000 -33.41964 1.00000
+ 113 -33.41606 1.00000 -33.41606 1.00000
+ 114 -33.41551 1.00000 -33.41551 1.00000
+ 115 -33.41347 1.00000 -33.41347 1.00000
+ 116 -33.41264 1.00000 -33.41264 1.00000
+ 117 -33.41264 1.00000 -33.41264 1.00000
+ 118 -33.41169 1.00000 -33.41169 1.00000
+ 119 -33.41026 1.00000 -33.41026 1.00000
+ 120 -33.41000 1.00000 -33.41000 1.00000
+ 121 -33.40968 1.00000 -33.40968 1.00000
+ 122 -33.40892 1.00000 -33.40892 1.00000
+ 123 -33.40630 1.00000 -33.40630 1.00000
+ 124 -33.40575 1.00000 -33.40575 1.00000
+ 125 -33.40512 1.00000 -33.40512 1.00000
+ 126 -33.40472 1.00000 -33.40472 1.00000
+ 127 -33.40321 1.00000 -33.40321 1.00000
+ 128 -33.40310 1.00000 -33.40310 1.00000
+ 129 -33.40219 1.00000 -33.40219 1.00000
+ 130 -33.40215 1.00000 -33.40215 1.00000
+ 131 -33.39986 1.00000 -33.39986 1.00000
+ 132 -33.39910 1.00000 -33.39910 1.00000
+ 133 -33.39860 1.00000 -33.39860 1.00000
+ 134 -33.39525 1.00000 -33.39525 1.00000
+ 135 -33.39377 1.00000 -33.39377 1.00000
+ 136 -33.39351 1.00000 -33.39351 1.00000
+ 137 -33.39154 1.00000 -33.39154 1.00000
+ 138 -33.38988 1.00000 -33.38988 1.00000
+ 139 -33.38855 1.00000 -33.38855 1.00000
+ 140 -33.38831 1.00000 -33.38831 1.00000
+ 141 -33.38781 1.00000 -33.38781 1.00000
+ 142 -33.38371 1.00000 -33.38371 1.00000
+ 143 -33.38004 1.00000 -33.38004 1.00000
+ 144 -33.37780 1.00000 -33.37780 1.00000
+ 145 -33.37721 1.00000 -33.37721 1.00000
+ 146 -33.37430 1.00000 -33.37430 1.00000
+ 147 -33.37305 1.00000 -33.37305 1.00000
+ 148 -33.37250 1.00000 -33.37250 1.00000
+ 149 -33.37157 1.00000 -33.37157 1.00000
+ 150 -33.36853 1.00000 -33.36853 1.00000
+ 151 -33.36712 1.00000 -33.36712 1.00000
+ 152 -33.36605 1.00000 -33.36605 1.00000
+ 153 -33.36499 1.00000 -33.36499 1.00000
+ 154 -33.36415 1.00000 -33.36415 1.00000
+ 155 -33.36353 1.00000 -33.36353 1.00000
+ 156 -33.36299 1.00000 -33.36299 1.00000
+ 157 -33.35984 1.00000 -33.35984 1.00000
+ 158 -33.35448 1.00000 -33.35448 1.00000
+ 159 -33.35199 1.00000 -33.35199 1.00000
+ 160 -33.34998 1.00000 -33.34998 1.00000
+ 161 -33.34956 1.00000 -33.34956 1.00000
+ 162 -33.34902 1.00000 -33.34902 1.00000
+ 163 -33.34868 1.00000 -33.34868 1.00000
+ 164 -33.34655 1.00000 -33.34655 1.00000
+ 165 -33.34486 1.00000 -33.34486 1.00000
+ 166 -33.30622 1.00000 -33.30622 1.00000
+ 167 -33.30377 1.00000 -33.30377 1.00000
+ 168 -33.30003 1.00000 -33.30003 1.00000
+ 169 -33.29919 1.00000 -33.29919 1.00000
+ 170 -33.29905 1.00000 -33.29905 1.00000
+ 171 -33.29760 1.00000 -33.29760 1.00000
+ 172 -33.28328 1.00000 -33.28328 1.00000
+ 173 -33.27736 1.00000 -33.27736 1.00000
+ 174 -33.27405 1.00000 -33.27405 1.00000
+ 175 -33.26858 1.00000 -33.26858 1.00000
+ 176 -33.26844 1.00000 -33.26844 1.00000
+ 177 -33.26647 1.00000 -33.26647 1.00000
+ 178 -33.26354 1.00000 -33.26354 1.00000
+ 179 -33.26338 1.00000 -33.26338 1.00000
+ 180 -33.26194 1.00000 -33.26194 1.00000
+ 181 -33.26154 1.00000 -33.26154 1.00000
+ 182 -33.25391 1.00000 -33.25391 1.00000
+ 183 -33.25323 1.00000 -33.25323 1.00000
+ 184 -33.25002 1.00000 -33.25002 1.00000
+ 185 -33.24959 1.00000 -33.24959 1.00000
+ 186 -33.24886 1.00000 -33.24886 1.00000
+ 187 -33.24877 1.00000 -33.24877 1.00000
+ 188 -33.24316 1.00000 -33.24316 1.00000
+ 189 -33.24232 1.00000 -33.24232 1.00000
+ 190 -33.24108 1.00000 -33.24108 1.00000
+ 191 -33.24039 1.00000 -33.24039 1.00000
+ 192 -33.23948 1.00000 -33.23948 1.00000
+ 193 -33.23629 1.00000 -33.23629 1.00000
+ 194 -33.23326 1.00000 -33.23326 1.00000
+ 195 -33.23305 1.00000 -33.23305 1.00000
+ 196 -14.39357 1.00000 -14.39357 1.00000
+ 197 -14.02895 1.00000 -14.02895 1.00000
+ 198 -14.01275 1.00000 -14.01275 1.00000
+ 199 -14.00678 1.00000 -14.00678 1.00000
+ 200 -13.91620 1.00000 -13.91620 1.00000
+ 201 -13.85723 1.00000 -13.85723 1.00000
+ 202 -13.83514 1.00000 -13.83514 1.00000
+ 203 -13.77229 1.00000 -13.77229 1.00000
+ 204 -13.76322 1.00000 -13.76322 1.00000
+ 205 -13.74263 1.00000 -13.74263 1.00000
+ 206 -13.71259 1.00000 -13.71259 1.00000
+ 207 -13.66809 1.00000 -13.66809 1.00000
+ 208 -13.63794 1.00000 -13.63794 1.00000
+ 209 -13.59569 1.00000 -13.59569 1.00000
+ 210 -13.49250 1.00000 -13.49250 1.00000
+ 211 -13.49163 1.00000 -13.49163 1.00000
+ 212 -13.48781 1.00000 -13.48781 1.00000
+ 213 -13.43723 1.00000 -13.43723 1.00000
+ 214 -13.42380 1.00000 -13.42380 1.00000
+ 215 -13.39620 1.00000 -13.39620 1.00000
+ 216 -13.39244 1.00000 -13.39244 1.00000
+ 217 -13.35474 1.00000 -13.35474 1.00000
+ 218 -13.32005 1.00000 -13.32005 1.00000
+ 219 -13.30196 1.00000 -13.30196 1.00000
+ 220 -13.25611 1.00000 -13.25611 1.00000
+ 221 -13.21924 1.00000 -13.21924 1.00000
+ 222 -13.19684 1.00000 -13.19684 1.00000
+ 223 -13.19617 1.00000 -13.19617 1.00000
+ 224 -13.19224 1.00000 -13.19224 1.00000
+ 225 -13.16601 1.00000 -13.16601 1.00000
+ 226 -13.14064 1.00000 -13.14064 1.00000
+ 227 -13.13067 1.00000 -13.13067 1.00000
+ 228 -13.10738 1.00000 -13.10738 1.00000
+ 229 -13.10730 1.00000 -13.10730 1.00000
+ 230 -13.06860 1.00000 -13.06860 1.00000
+ 231 -13.06724 1.00000 -13.06724 1.00000
+ 232 -13.05588 1.00000 -13.05588 1.00000
+ 233 -13.04718 1.00000 -13.04718 1.00000
+ 234 -13.04294 1.00000 -13.04294 1.00000
+ 235 -13.03608 1.00000 -13.03608 1.00000
+ 236 -13.03547 1.00000 -13.03547 1.00000
+ 237 -13.02888 1.00000 -13.02888 1.00000
+ 238 -13.02830 1.00000 -13.02830 1.00000
+ 239 -12.99969 1.00000 -12.99969 1.00000
+ 240 -12.98440 1.00000 -12.98440 1.00000
+ 241 -12.95162 1.00000 -12.95162 1.00000
+ 242 -12.92745 1.00000 -12.92745 1.00000
+ 243 0.06437 1.00000 0.06437 1.00000
+ 244 0.41071 1.00000 0.41071 1.00000
+ 245 0.45746 1.00000 0.45746 1.00000
+ 246 0.45980 1.00000 0.45980 1.00000
+ 247 0.46028 1.00000 0.46028 1.00000
+ 248 0.87153 1.00000 0.87153 1.00000
+ 249 0.87660 1.00000 0.87660 1.00000
+ 250 0.88092 1.00000 0.88092 1.00000
+ 251 1.31303 1.00000 1.31303 1.00000
+ 252 1.35153 1.00000 1.35153 1.00000
+ 253 1.36965 1.00000 1.36965 1.00000
+ 254 1.42733 1.00000 1.42733 1.00000
+ 255 1.44299 1.00000 1.44299 1.00000
+ 256 1.44388 1.00000 1.44388 1.00000
+ 257 1.44613 1.00000 1.44613 1.00000
+ 258 1.44859 1.00000 1.44859 1.00000
+ 259 1.56522 1.00000 1.56522 1.00000
+ 260 1.56599 1.00000 1.56599 1.00000
+ 261 1.62997 1.00000 1.62997 1.00000
+ 262 1.64330 1.00000 1.64330 1.00000
+ 263 1.67366 1.00000 1.67366 1.00000
+ 264 1.70562 1.00000 1.70562 1.00000
+ 265 1.70855 1.00000 1.70855 1.00000
+ 266 1.71628 1.00000 1.71628 1.00000
+ 267 1.73046 1.00000 1.73046 1.00000
+ 268 1.73462 1.00000 1.73462 1.00000
+ 269 1.74706 1.00000 1.74706 1.00000
+ 270 1.77602 1.00000 1.77602 1.00000
+ 271 1.77713 1.00000 1.77713 1.00000
+ 272 1.78379 1.00000 1.78379 1.00000
+ 273 1.87914 1.00000 1.87914 1.00000
+ 274 1.88208 1.00000 1.88208 1.00000
+ 275 1.91091 1.00000 1.91091 1.00000
+ 276 1.97247 1.00000 1.97247 1.00000
+ 277 2.03353 1.00000 2.03353 1.00000
+ 278 2.07034 1.00000 2.07034 1.00000
+ 279 2.17850 1.00000 2.17850 1.00000
+ 280 2.26021 1.00000 2.26021 1.00000
+ 281 2.28916 1.00000 2.28916 1.00000
+ 282 2.29048 1.00000 2.29048 1.00000
+ 283 2.30564 1.00000 2.30564 1.00000
+ 284 2.38859 1.00000 2.38859 1.00000
+ 285 2.54303 1.00000 2.54303 1.00000
+ 286 2.56675 1.00000 2.56675 1.00000
+ 287 2.57070 1.00000 2.57070 1.00000
+ 288 2.59304 1.00000 2.59304 1.00000
+ 289 2.60825 1.00000 2.60825 1.00000
+ 290 2.61748 1.00000 2.61748 1.00000
+ 291 2.62784 1.00000 2.62784 1.00000
+ 292 2.70052 1.00000 2.70052 1.00000
+ 293 2.74070 1.00000 2.74070 1.00000
+ 294 2.76755 1.00000 2.76755 1.00000
+ 295 2.77714 1.00000 2.77714 1.00000
+ 296 2.81142 1.00000 2.81142 1.00000
+ 297 2.89765 1.00000 2.89765 1.00000
+ 298 2.91006 1.00000 2.91006 1.00000
+ 299 2.94951 1.00000 2.94951 1.00000
+ 300 3.04749 1.00000 3.04749 1.00000
+ 301 3.09042 1.00000 3.09042 1.00000
+ 302 3.15780 1.00000 3.15780 1.00000
+ 303 3.19156 1.00000 3.19156 1.00000
+ 304 3.32062 1.00000 3.32062 1.00000
+ 305 3.33831 1.00000 3.33831 1.00000
+ 306 3.37236 1.00000 3.37236 1.00000
+ 307 3.37737 1.00000 3.37737 1.00000
+ 308 3.43277 1.00000 3.43277 1.00000
+ 309 3.59713 1.00000 3.59713 1.00000
+ 310 3.61013 1.00000 3.61013 1.00000
+ 311 3.72246 1.00000 3.72246 1.00000
+ 312 3.77709 1.00000 3.77709 1.00000
+ 313 3.79828 1.00000 3.79828 1.00000
+ 314 4.02620 1.00000 4.02620 1.00000
+ 315 4.06317 1.00000 4.06317 1.00000
+ 316 4.06711 1.00000 4.06711 1.00000
+ 317 4.11569 1.00000 4.11569 1.00000
+ 318 4.13279 1.00000 4.13279 1.00000
+ 319 4.13381 1.00000 4.13381 1.00000
+ 320 4.22890 1.00000 4.22890 1.00000
+ 321 4.23964 1.00000 4.23964 1.00000
+ 322 4.25444 1.00000 4.25444 1.00000
+ 323 4.25504 1.00000 4.25504 1.00000
+ 324 4.26968 1.00000 4.26968 1.00000
+ 325 4.28470 1.00000 4.28470 1.00000
+ 326 4.30728 1.00000 4.30728 1.00000
+ 327 4.31700 1.00000 4.31700 1.00000
+ 328 4.34930 1.00000 4.34930 1.00000
+ 329 4.36650 1.00000 4.36650 1.00000
+ 330 4.37567 1.00000 4.37567 1.00000
+ 331 4.38445 1.00000 4.38445 1.00000
+ 332 4.39194 1.00000 4.39194 1.00000
+ 333 4.40161 1.00000 4.40161 1.00000
+ 334 4.42469 1.00000 4.42469 1.00000
+ 335 4.43468 1.00000 4.43468 1.00000
+ 336 4.43481 1.00000 4.43481 1.00000
+ 337 4.44003 1.00000 4.44003 1.00000
+ 338 4.48062 1.00000 4.48062 1.00000
+ 339 4.49374 1.00000 4.49374 1.00000
+ 340 4.52522 1.00000 4.52522 1.00000
+ 341 4.52634 1.00000 4.52634 1.00000
+ 342 4.54484 1.00000 4.54484 1.00000
+ 343 4.55662 1.00000 4.55662 1.00000
+ 344 4.58520 1.00000 4.58520 1.00000
+ 345 4.60831 1.00000 4.60831 1.00000
+ 346 4.62308 1.00000 4.62308 1.00000
+ 347 4.71214 1.00000 4.71214 1.00000
+ 348 4.73681 1.00000 4.73681 1.00000
+ 349 4.73965 1.00000 4.73965 1.00000
+ 350 4.75174 1.00000 4.75174 1.00000
+ 351 4.75340 1.00000 4.75340 1.00000
+ 352 4.76202 1.00000 4.76202 1.00000
+ 353 4.81518 1.00000 4.81518 1.00000
+ 354 4.84210 1.00000 4.84210 1.00000
+ 355 4.84328 1.00000 4.84328 1.00000
+ 356 4.85337 1.00000 4.85337 1.00000
+ 357 4.85529 1.00000 4.85529 1.00000
+ 358 4.87099 1.00000 4.87099 1.00000
+ 359 4.87644 1.00000 4.87644 1.00000
+ 360 4.90912 1.00000 4.90912 1.00000
+ 361 4.92129 1.00000 4.92129 1.00000
+ 362 4.93119 1.00000 4.93119 1.00000
+ 363 4.93693 1.00000 4.93693 1.00000
+ 364 4.93986 1.00000 4.93986 1.00000
+ 365 5.00600 1.00000 5.00600 1.00000
+ 366 5.02863 1.00000 5.02863 1.00000
+ 367 5.03122 1.00000 5.03122 1.00000
+ 368 5.05769 1.00000 5.05769 1.00000
+ 369 5.07500 1.00000 5.07500 1.00000
+ 370 5.14227 1.00000 5.14227 1.00000
+ 371 5.14339 1.00000 5.14339 1.00000
+ 372 5.14389 1.00000 5.14389 1.00000
+ 373 5.22282 1.00000 5.22282 1.00000
+ 374 5.25103 1.00000 5.25103 1.00000
+ 375 5.25490 1.00000 5.25490 1.00000
+ 376 5.31157 1.00000 5.31157 1.00000
+ 377 5.35934 1.00000 5.35934 1.00000
+ 378 5.36379 1.00000 5.36379 1.00000
+ 379 5.41874 1.00000 5.41874 1.00000
+ 380 5.51830 1.00000 5.51830 1.00000
+ 381 5.52986 1.00000 5.52986 1.00000
+ 382 5.53827 1.00000 5.53827 1.00000
+ 383 5.59742 1.00000 5.59742 1.00000
+ 384 5.60761 1.00000 5.60761 1.00000
+ 385 9.05922 0.17215 9.05922 0.17215
+ 386 9.06623 0.16239 9.06623 0.16239
+ 387 9.08069 0.14367 9.08069 0.14367
+ 388 9.28262 0.02179 9.28262 0.02179
+ 389 11.73061 0.00000 11.73061 0.00000
+ 390 12.06753 0.00000 12.06753 0.00000
+ 391 12.07996 0.00000 12.07996 0.00000
+ 392 12.13328 0.00000 12.13328 0.00000
+ 393 12.42198 0.00000 12.42198 0.00000
+ 394 12.66672 0.00000 12.66672 0.00000
+ 395 12.78239 0.00000 12.78239 0.00000
+ 396 12.81589 0.00000 12.81589 0.00000
+ 397 12.82446 0.00000 12.82446 0.00000
+ 398 13.01178 0.00000 13.01178 0.00000
+ 399 13.07492 0.00000 13.07492 0.00000
+ 400 13.07534 0.00000 13.07534 0.00000
+ 401 13.27978 0.00000 13.27978 0.00000
+ 402 13.40560 0.00000 13.40560 0.00000
+ 403 13.60421 0.00000 13.60421 0.00000
+ 404 13.64080 0.00000 13.64080 0.00000
+ 405 13.64782 0.00000 13.64782 0.00000
+ 406 13.65811 0.00000 13.65811 0.00000
+ 407 13.77236 0.00000 13.77236 0.00000
+ 408 13.94288 0.00000 13.94288 0.00000
+ 409 14.26107 0.00000 14.26107 0.00000
+ 410 14.28233 0.00000 14.28233 0.00000
+ 411 14.30642 0.00000 14.30642 0.00000
+ 412 14.36781 0.00000 14.36781 0.00000
+ 413 14.47081 0.00000 14.47081 0.00000
+ 414 14.64521 0.00000 14.64521 0.00000
+ 415 14.72226 0.00000 14.72226 0.00000
+ 416 14.74247 0.00000 14.74247 0.00000
+ 417 14.76421 0.00000 14.76421 0.00000
+ 418 14.84020 0.00000 14.84020 0.00000
+ 419 14.90357 0.00000 14.90357 0.00000
+ 420 14.92250 0.00000 14.92250 0.00000
+ 421 15.09990 0.00000 15.09990 0.00000
+ 422 15.23264 0.00000 15.23264 0.00000
+ 423 15.26888 0.00000 15.26888 0.00000
+ 424 15.28198 0.00000 15.28198 0.00000
+ 425 15.31215 0.00000 15.31215 0.00000
+ 426 15.40996 0.00000 15.40996 0.00000
+ 427 15.44981 0.00000 15.44981 0.00000
+ 428 15.49244 0.00000 15.49244 0.00000
+ 429 15.56155 0.00000 15.56155 0.00000
+ 430 15.66577 0.00000 15.66577 0.00000
+ 431 15.71110 0.00000 15.71110 0.00000
+ 432 15.75317 0.00000 15.75317 0.00000
+ 433 15.75381 0.00000 15.75381 0.00000
+ 434 15.80772 0.00000 15.80772 0.00000
+ 435 15.82897 0.00000 15.82897 0.00000
+ 436 15.92684 0.00000 15.92684 0.00000
+ 437 16.05767 0.00000 16.05767 0.00000
+ 438 16.12128 0.00000 16.12128 0.00000
+ 439 16.12601 0.00000 16.12601 0.00000
+ 440 16.17832 0.00000 16.17832 0.00000
+ 441 16.30086 0.00000 16.30086 0.00000
+ 442 16.53831 0.00000 16.53831 0.00000
+ 443 16.57810 0.00000 16.57810 0.00000
+ 444 16.58675 0.00000 16.58675 0.00000
+ 445 16.64688 0.00000 16.64688 0.00000
+ 446 16.67816 0.00000 16.67816 0.00000
+ 447 16.69002 0.00000 16.69002 0.00000
+ 448 16.69342 0.00000 16.69342 0.00000
+ 449 16.75950 0.00000 16.75950 0.00000
+ 450 16.92215 0.00000 16.92215 0.00000
+ 451 17.02127 0.00000 17.02127 0.00000
+ 452 17.02766 0.00000 17.02766 0.00000
+ 453 17.10386 0.00000 17.10386 0.00000
+ 454 17.10553 0.00000 17.10553 0.00000
+ 455 17.15365 0.00000 17.15365 0.00000
+ 456 17.21119 0.00000 17.21119 0.00000
+ 457 17.22220 0.00000 17.22220 0.00000
+ 458 17.24186 0.00000 17.24186 0.00000
+ 459 17.36677 0.00000 17.36677 0.00000
+ 460 17.37945 0.00000 17.37945 0.00000
+ 461 17.42301 0.00000 17.42301 0.00000
+ 462 17.45161 0.00000 17.45161 0.00000
+ 463 17.59108 0.00000 17.59108 0.00000
+ 464 17.67297 0.00000 17.67297 0.00000
+ 465 17.69902 0.00000 17.69902 0.00000
+ 466 17.79401 0.00000 17.79401 0.00000
+
+Fermi level: 8.90217
+
+Gap: 3.452 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.13444 -0.12144 -0.26919
+ 1 Mg 0.02257 0.06812 -0.01215
+ 2 Mg -0.07767 0.24614 -0.11180
+ 3 Mg 0.08982 -0.14942 -0.22954
+ 4 Mg -0.02257 -0.06812 0.01215
+ 5 Mg -0.01142 -0.07526 -0.00690
+ 6 Mg -0.13444 0.12144 0.26919
+ 7 Mg -0.13215 0.12459 0.25520
+ 8 Mg -0.01908 0.07010 0.02373
+ 9 Mg -0.08982 0.14942 0.22954
+ 10 Mg -0.10664 0.15250 0.20609
+ 11 Mg 0.07767 -0.24614 0.11180
+ 12 Mg -0.17653 -0.24995 0.22394
+ 13 Mg -0.18531 -0.20185 -0.04492
+ 14 Mg 0.00455 -0.02454 0.00074
+ 15 Mg 0.06373 -0.20728 0.16165
+ 16 Mg -0.24581 -0.18847 -0.04655
+ 17 Mg 0.25934 0.18801 0.05180
+ 18 Mg 0.01189 0.35724 0.13093
+ 19 Mg -0.15455 0.19193 -0.11151
+ 20 Mg 0.17202 0.07413 0.33431
+ 21 Mg -2.40169 2.03091 4.92214
+ 22 Mg -0.33708 0.16313 0.05960
+ 23 Mg 0.11616 -0.23963 0.09056
+ 24 Mg 2.36711 -4.44416 2.92710
+ 25 Mg -4.76184 -3.24177 -0.96750
+ 26 Mg 0.03862 -0.05778 -0.02163
+ 27 Mg 0.15455 -0.19193 0.11151
+ 28 Mg -0.01189 -0.35724 -0.13093
+ 29 Mg 0.24581 0.18847 0.04655
+ 30 Mg -0.06373 0.20728 -0.16165
+ 31 Mg -0.00455 0.02454 -0.00074
+ 32 Mg 0.19710 0.19792 0.07114
+ 33 Mg 4.76184 3.24177 0.96750
+ 34 Mg -2.36711 4.44416 -2.92710
+ 35 Mg 0.33708 -0.16313 -0.05960
+ 36 Mg 2.40169 -2.03091 -4.92214
+ 37 Mg -0.17202 -0.07413 -0.33431
+ 38 Mg 0.01908 -0.07010 -0.02373
+ 39 Mg 0.13215 -0.12459 -0.25520
+ 40 Mg -0.03862 0.05778 0.02163
+ 41 Mg 0.01142 0.07526 0.00690
+ 42 Mg 0.18531 0.20185 0.04492
+ 43 Mg 0.17653 0.24995 -0.22394
+ 44 Mg -0.19710 -0.19792 -0.07114
+ 45 Mg 0.10664 -0.15250 -0.20609
+ 46 Mg -0.25934 -0.18801 -0.05180
+ 47 Mg -0.11616 0.23963 -0.09056
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O -0.09187 -0.10933 -0.03281
+ 50 O -0.19038 -0.17067 -0.05211
+ 51 O -0.29264 0.04534 -0.13708
+ 52 O -0.10690 0.12038 -0.00176
+ 53 O 0.11221 0.01897 -0.06195
+ 54 O 0.00000 -0.00000 -0.00000
+ 55 O 0.21403 -0.25583 -0.10459
+ 56 O 0.10690 -0.12038 0.00176
+ 57 O -0.08814 -0.12304 0.03031
+ 58 O 0.23627 0.03994 -0.13043
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O 0.12876 0.31377 -0.08465
+ 61 O 0.19038 0.17067 0.05211
+ 62 O -0.10037 0.09118 0.07376
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.09187 0.10933 0.03281
+ 65 O 0.01138 0.00192 -0.00628
+ 66 O -0.12876 -0.31377 0.08465
+ 67 O 0.09749 -0.18414 0.12022
+ 68 O 0.00754 -0.07841 -0.14891
+ 69 O 0.29264 -0.04534 0.13708
+ 70 O -0.00073 -0.00012 0.00040
+ 71 O -0.21403 0.25583 0.10459
+ 72 O 0.11327 0.25663 0.28376
+ 73 O 0.10720 0.09781 0.08557
+ 74 O -0.11221 -0.01897 0.06195
+ 75 O -0.04648 0.08595 0.10919
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.02147 -0.14208 0.07263
+ 78 O -0.10720 -0.09781 -0.08557
+ 79 O -0.11327 -0.25663 -0.28376
+ 80 O -0.23627 -0.03994 0.13043
+ 81 O -0.02131 -0.09841 0.31040
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O -0.09531 0.12238 0.20983
+ 84 O -0.00754 0.07841 0.14891
+ 85 O -0.09749 0.18414 -0.12022
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O -0.01138 -0.00192 0.00628
+ 88 O 0.09531 -0.12238 -0.20983
+ 89 O 0.10037 -0.09118 -0.07376
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O 0.00073 0.00012 -0.00040
+ 92 O 0.02147 0.14208 -0.07263
+ 93 O 0.08814 0.12304 -0.03031
+ 94 O 0.04648 -0.08595 -0.10919
+ 95 O 0.02131 0.09841 -0.31040
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.294893 0.143524 7.823973 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577765 -2.177909 7.116025 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157285 5.232833 7.826222 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436167 2.903041 7.112920 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859040 0.144286 7.827992 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718888 0.579960 6.404480 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.576167 -2.177147 7.120044 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.001888 -1.741326 5.696605 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578361 -1.306328 4.270058 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.001283 5.231451 7.831098 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.579611 5.667272 6.407523 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.719835 2.901660 7.117796 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.861885 3.337382 5.696158 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.872254 3.773845 4.269078 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437516 0.580685 6.404589 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.860273 1.013850 4.983648 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.722237 1.449896 3.557434 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.159881 -1.740420 5.693699 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578258 -1.302226 4.271590 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002208 -0.868811 2.844886 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.580545 5.666152 6.409355 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.034310 6.129883 5.051655 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.582903 6.538976 3.558951 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.298473 3.337529 5.694253 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.752541 3.713241 4.311535 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.927389 4.166194 2.832658 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016090 1.015986 4.981030 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439658 1.449846 3.559693 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859193 1.883261 2.132989 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.159688 -0.868860 2.847145 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.577177 -0.432815 1.420931 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.000065 0.000351 -0.000011 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.158992 6.103697 4.982355 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.646114 6.582957 3.571921 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.033816 7.035910 2.093044 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.301629 4.210175 2.845628 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.753035 4.619269 1.352923 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.861820 5.082999 -0.004776 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015811 1.887363 2.134521 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.439338 2.322361 0.707974 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733712 -0.434951 1.423549 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156339 0.001075 0.000099 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.158823 6.975306 2.135501 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.580610 7.411770 0.708421 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.872085 4.645454 1.422223 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.298337 5.081879 -0.002944 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.589922 2.321455 0.710880 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.732605 7.411622 0.710326 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.295501 -0.146821 4.625060 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.294094 7.696278 3.913165 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.433270 4.939447 4.623571 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.154649 2.616378 3.913884 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857760 -0.144988 4.624644 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.856305 7.695062 3.912415 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.876428 8.132773 2.490695 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.295554 8.568512 1.067863 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.715350 4.939370 4.623666 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.001839 2.619141 3.912700 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.736984 3.052873 2.491414 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.154742 3.487514 1.068484 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.858050 0.727856 1.779518 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.875064 1.162098 0.355720 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.716886 8.130010 2.491879 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.857970 8.567639 1.069147 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718833 6.390267 8.181501 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.714545 5.809704 1.781008 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015528 6.246127 0.355816 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.575030 3.054089 2.492164 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.001618 3.489877 1.071484 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.579619 1.308726 8.184851 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.295210 0.726023 1.779935 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.718061 1.163298 0.357370 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437757 6.389358 8.184666 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.295282 6.825766 6.759166 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.717107 7.259274 5.333095 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.434075 5.809781 1.780913 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859058 6.244723 0.360244 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.579450 1.309078 8.186626 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156068 1.744226 6.762516 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.576695 2.181513 5.335432 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437613 -0.581063 6.048859 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.858001 6.825415 6.757391 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.436017 7.261638 5.336095 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296803 4.503025 6.048763 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.000307 1.745135 6.759351 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.576829 2.180640 5.336716 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.719389 -0.582263 6.047209 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859667 4.504429 6.044335 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:55:34 72.764914 -2.51 -0.0000
+iter: 2 17:55:38 72.821104 -3.78 -2.75 -0.0000
+iter: 3 17:55:43 72.863253c -3.51 -2.80 -0.0000
+iter: 4 17:55:48 72.893364c -4.96 -2.87 -0.0000
+iter: 5 17:55:52 72.916843c -4.21 -2.97 -0.0000
+iter: 6 17:55:57 72.919857c -4.15 -3.27 -0.0000
+iter: 7 17:56:02 72.921444c -4.97 -3.46 -0.0000
+iter: 8 17:56:06 72.921208c -5.65 -3.72 -0.0000
+iter: 9 17:56:11 72.920964c -6.00 -3.85 -0.0000
+iter: 10 17:56:15 72.921610c -5.96 -3.95 -0.0000
+iter: 11 17:56:20 72.921607c -7.21 -4.37c -0.0000
+iter: 12 17:56:25 72.921598c -6.95 -4.39c -0.0000
+iter: 13 17:56:29 72.921640c -7.49c -4.58c -0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (0.002425, -0.164483, -0.045971) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1214.244695
+Potential: +1781.694999
+External: +0.000000
+XC: -505.927663
+Entropy (-ST): -0.297993
+Local: +11.547996
+SIC: +0.000000
+--------------------------
+Free energy: +72.772644
+Extrapolated: +72.921640
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -69.76633 1.00000 -69.76633 1.00000
+ 1 -67.43332 1.00000 -67.43332 1.00000
+ 2 -67.43279 1.00000 -67.43279 1.00000
+ 3 -67.42668 1.00000 -67.42668 1.00000
+ 4 -67.42621 1.00000 -67.42621 1.00000
+ 5 -67.42610 1.00000 -67.42610 1.00000
+ 6 -67.42524 1.00000 -67.42524 1.00000
+ 7 -66.76433 1.00000 -66.76433 1.00000
+ 8 -66.76396 1.00000 -66.76396 1.00000
+ 9 -66.75933 1.00000 -66.75933 1.00000
+ 10 -66.75884 1.00000 -66.75884 1.00000
+ 11 -66.75838 1.00000 -66.75838 1.00000
+ 12 -66.75837 1.00000 -66.75837 1.00000
+ 13 -66.74727 1.00000 -66.74727 1.00000
+ 14 -66.74701 1.00000 -66.74701 1.00000
+ 15 -66.69209 1.00000 -66.69209 1.00000
+ 16 -66.69042 1.00000 -66.69042 1.00000
+ 17 -66.68992 1.00000 -66.68992 1.00000
+ 18 -66.68917 1.00000 -66.68917 1.00000
+ 19 -66.68747 1.00000 -66.68747 1.00000
+ 20 -66.68717 1.00000 -66.68717 1.00000
+ 21 -66.68669 1.00000 -66.68669 1.00000
+ 22 -66.68658 1.00000 -66.68658 1.00000
+ 23 -66.68324 1.00000 -66.68324 1.00000
+ 24 -66.68291 1.00000 -66.68291 1.00000
+ 25 -66.68226 1.00000 -66.68226 1.00000
+ 26 -66.68192 1.00000 -66.68192 1.00000
+ 27 -66.66767 1.00000 -66.66767 1.00000
+ 28 -66.66649 1.00000 -66.66649 1.00000
+ 29 -66.66605 1.00000 -66.66605 1.00000
+ 30 -66.66536 1.00000 -66.66536 1.00000
+ 31 -66.65329 1.00000 -66.65329 1.00000
+ 32 -66.65221 1.00000 -66.65221 1.00000
+ 33 -66.65167 1.00000 -66.65167 1.00000
+ 34 -66.65107 1.00000 -66.65107 1.00000
+ 35 -66.64284 1.00000 -66.64284 1.00000
+ 36 -66.64245 1.00000 -66.64245 1.00000
+ 37 -66.64196 1.00000 -66.64196 1.00000
+ 38 -66.64195 1.00000 -66.64195 1.00000
+ 39 -66.58441 1.00000 -66.58441 1.00000
+ 40 -66.58421 1.00000 -66.58421 1.00000
+ 41 -66.55707 1.00000 -66.55707 1.00000
+ 42 -66.55621 1.00000 -66.55621 1.00000
+ 43 -66.55546 1.00000 -66.55546 1.00000
+ 44 -66.55511 1.00000 -66.55511 1.00000
+ 45 -66.52883 1.00000 -66.52883 1.00000
+ 46 -66.52850 1.00000 -66.52850 1.00000
+ 47 -66.52800 1.00000 -66.52800 1.00000
+ 48 -66.52799 1.00000 -66.52799 1.00000
+ 49 -36.53732 1.00000 -36.53732 1.00000
+ 50 -36.53155 1.00000 -36.53155 1.00000
+ 51 -36.52829 1.00000 -36.52829 1.00000
+ 52 -34.28375 1.00000 -34.28375 1.00000
+ 53 -34.25859 1.00000 -34.25859 1.00000
+ 54 -34.25385 1.00000 -34.25385 1.00000
+ 55 -34.24502 1.00000 -34.24502 1.00000
+ 56 -34.23740 1.00000 -34.23740 1.00000
+ 57 -34.23690 1.00000 -34.23690 1.00000
+ 58 -34.12889 1.00000 -34.12889 1.00000
+ 59 -34.12858 1.00000 -34.12858 1.00000
+ 60 -34.12509 1.00000 -34.12509 1.00000
+ 61 -34.11876 1.00000 -34.11876 1.00000
+ 62 -34.11872 1.00000 -34.11872 1.00000
+ 63 -34.11300 1.00000 -34.11300 1.00000
+ 64 -34.11205 1.00000 -34.11205 1.00000
+ 65 -34.11202 1.00000 -34.11202 1.00000
+ 66 -34.11153 1.00000 -34.11153 1.00000
+ 67 -34.10385 1.00000 -34.10385 1.00000
+ 68 -34.10306 1.00000 -34.10306 1.00000
+ 69 -34.10064 1.00000 -34.10064 1.00000
+ 70 -33.51357 1.00000 -33.51357 1.00000
+ 71 -33.51263 1.00000 -33.51263 1.00000
+ 72 -33.50967 1.00000 -33.50967 1.00000
+ 73 -33.50896 1.00000 -33.50896 1.00000
+ 74 -33.50784 1.00000 -33.50784 1.00000
+ 75 -33.50532 1.00000 -33.50532 1.00000
+ 76 -33.50475 1.00000 -33.50475 1.00000
+ 77 -33.50384 1.00000 -33.50384 1.00000
+ 78 -33.50282 1.00000 -33.50282 1.00000
+ 79 -33.50206 1.00000 -33.50206 1.00000
+ 80 -33.50119 1.00000 -33.50119 1.00000
+ 81 -33.50109 1.00000 -33.50109 1.00000
+ 82 -33.49900 1.00000 -33.49900 1.00000
+ 83 -33.49881 1.00000 -33.49881 1.00000
+ 84 -33.49843 1.00000 -33.49843 1.00000
+ 85 -33.49714 1.00000 -33.49714 1.00000
+ 86 -33.49697 1.00000 -33.49697 1.00000
+ 87 -33.49692 1.00000 -33.49692 1.00000
+ 88 -33.49386 1.00000 -33.49386 1.00000
+ 89 -33.49067 1.00000 -33.49067 1.00000
+ 90 -33.49032 1.00000 -33.49032 1.00000
+ 91 -33.48892 1.00000 -33.48892 1.00000
+ 92 -33.48635 1.00000 -33.48635 1.00000
+ 93 -33.48496 1.00000 -33.48496 1.00000
+ 94 -33.46496 1.00000 -33.46496 1.00000
+ 95 -33.44947 1.00000 -33.44947 1.00000
+ 96 -33.44916 1.00000 -33.44916 1.00000
+ 97 -33.44305 1.00000 -33.44305 1.00000
+ 98 -33.44264 1.00000 -33.44264 1.00000
+ 99 -33.44082 1.00000 -33.44082 1.00000
+ 100 -33.44071 1.00000 -33.44071 1.00000
+ 101 -33.43943 1.00000 -33.43943 1.00000
+ 102 -33.43723 1.00000 -33.43723 1.00000
+ 103 -33.43646 1.00000 -33.43646 1.00000
+ 104 -33.43519 1.00000 -33.43519 1.00000
+ 105 -33.43506 1.00000 -33.43506 1.00000
+ 106 -33.43246 1.00000 -33.43246 1.00000
+ 107 -33.43029 1.00000 -33.43029 1.00000
+ 108 -33.42639 1.00000 -33.42639 1.00000
+ 109 -33.42613 1.00000 -33.42613 1.00000
+ 110 -33.42492 1.00000 -33.42492 1.00000
+ 111 -33.42465 1.00000 -33.42465 1.00000
+ 112 -33.42266 1.00000 -33.42266 1.00000
+ 113 -33.42025 1.00000 -33.42025 1.00000
+ 114 -33.42001 1.00000 -33.42001 1.00000
+ 115 -33.41795 1.00000 -33.41795 1.00000
+ 116 -33.41781 1.00000 -33.41781 1.00000
+ 117 -33.41748 1.00000 -33.41748 1.00000
+ 118 -33.41728 1.00000 -33.41728 1.00000
+ 119 -33.41506 1.00000 -33.41506 1.00000
+ 120 -33.41488 1.00000 -33.41488 1.00000
+ 121 -33.41432 1.00000 -33.41432 1.00000
+ 122 -33.41358 1.00000 -33.41358 1.00000
+ 123 -33.41266 1.00000 -33.41266 1.00000
+ 124 -33.41217 1.00000 -33.41217 1.00000
+ 125 -33.41215 1.00000 -33.41215 1.00000
+ 126 -33.41189 1.00000 -33.41189 1.00000
+ 127 -33.41055 1.00000 -33.41055 1.00000
+ 128 -33.41011 1.00000 -33.41011 1.00000
+ 129 -33.40841 1.00000 -33.40841 1.00000
+ 130 -33.40820 1.00000 -33.40820 1.00000
+ 131 -33.40762 1.00000 -33.40762 1.00000
+ 132 -33.40649 1.00000 -33.40649 1.00000
+ 133 -33.40430 1.00000 -33.40430 1.00000
+ 134 -33.40373 1.00000 -33.40373 1.00000
+ 135 -33.40278 1.00000 -33.40278 1.00000
+ 136 -33.40209 1.00000 -33.40209 1.00000
+ 137 -33.40192 1.00000 -33.40192 1.00000
+ 138 -33.39794 1.00000 -33.39794 1.00000
+ 139 -33.39701 1.00000 -33.39701 1.00000
+ 140 -33.39522 1.00000 -33.39522 1.00000
+ 141 -33.39413 1.00000 -33.39413 1.00000
+ 142 -33.39359 1.00000 -33.39359 1.00000
+ 143 -33.39223 1.00000 -33.39223 1.00000
+ 144 -33.39199 1.00000 -33.39199 1.00000
+ 145 -33.39126 1.00000 -33.39126 1.00000
+ 146 -33.38896 1.00000 -33.38896 1.00000
+ 147 -33.38641 1.00000 -33.38641 1.00000
+ 148 -33.38564 1.00000 -33.38564 1.00000
+ 149 -33.38509 1.00000 -33.38509 1.00000
+ 150 -33.38361 1.00000 -33.38361 1.00000
+ 151 -33.38269 1.00000 -33.38269 1.00000
+ 152 -33.38174 1.00000 -33.38174 1.00000
+ 153 -33.37968 1.00000 -33.37968 1.00000
+ 154 -33.37949 1.00000 -33.37949 1.00000
+ 155 -33.37852 1.00000 -33.37852 1.00000
+ 156 -33.37763 1.00000 -33.37763 1.00000
+ 157 -33.37682 1.00000 -33.37682 1.00000
+ 158 -33.37326 1.00000 -33.37326 1.00000
+ 159 -33.37119 1.00000 -33.37119 1.00000
+ 160 -33.36657 1.00000 -33.36657 1.00000
+ 161 -33.36602 1.00000 -33.36602 1.00000
+ 162 -33.36589 1.00000 -33.36589 1.00000
+ 163 -33.36561 1.00000 -33.36561 1.00000
+ 164 -33.36429 1.00000 -33.36429 1.00000
+ 165 -33.36291 1.00000 -33.36291 1.00000
+ 166 -33.32156 1.00000 -33.32156 1.00000
+ 167 -33.31906 1.00000 -33.31906 1.00000
+ 168 -33.31669 1.00000 -33.31669 1.00000
+ 169 -33.31608 1.00000 -33.31608 1.00000
+ 170 -33.31409 1.00000 -33.31409 1.00000
+ 171 -33.31257 1.00000 -33.31257 1.00000
+ 172 -33.30764 1.00000 -33.30764 1.00000
+ 173 -33.30442 1.00000 -33.30442 1.00000
+ 174 -33.29714 1.00000 -33.29714 1.00000
+ 175 -33.29451 1.00000 -33.29451 1.00000
+ 176 -33.29382 1.00000 -33.29382 1.00000
+ 177 -33.29297 1.00000 -33.29297 1.00000
+ 178 -33.28978 1.00000 -33.28978 1.00000
+ 179 -33.28932 1.00000 -33.28932 1.00000
+ 180 -33.28902 1.00000 -33.28902 1.00000
+ 181 -33.28740 1.00000 -33.28740 1.00000
+ 182 -33.28100 1.00000 -33.28100 1.00000
+ 183 -33.27940 1.00000 -33.27940 1.00000
+ 184 -33.26217 1.00000 -33.26217 1.00000
+ 185 -33.26176 1.00000 -33.26176 1.00000
+ 186 -33.26119 1.00000 -33.26119 1.00000
+ 187 -33.26111 1.00000 -33.26111 1.00000
+ 188 -33.25804 1.00000 -33.25804 1.00000
+ 189 -33.25763 1.00000 -33.25763 1.00000
+ 190 -33.25719 1.00000 -33.25719 1.00000
+ 191 -33.25585 1.00000 -33.25585 1.00000
+ 192 -33.25411 1.00000 -33.25411 1.00000
+ 193 -33.25197 1.00000 -33.25197 1.00000
+ 194 -33.25093 1.00000 -33.25093 1.00000
+ 195 -33.24987 1.00000 -33.24987 1.00000
+ 196 -14.38131 1.00000 -14.38131 1.00000
+ 197 -14.00327 1.00000 -14.00327 1.00000
+ 198 -13.97974 1.00000 -13.97974 1.00000
+ 199 -13.97507 1.00000 -13.97507 1.00000
+ 200 -13.88299 1.00000 -13.88299 1.00000
+ 201 -13.82261 1.00000 -13.82261 1.00000
+ 202 -13.80387 1.00000 -13.80387 1.00000
+ 203 -13.77043 1.00000 -13.77043 1.00000
+ 204 -13.72920 1.00000 -13.72920 1.00000
+ 205 -13.72644 1.00000 -13.72644 1.00000
+ 206 -13.70452 1.00000 -13.70452 1.00000
+ 207 -13.63985 1.00000 -13.63985 1.00000
+ 208 -13.63068 1.00000 -13.63068 1.00000
+ 209 -13.58000 1.00000 -13.58000 1.00000
+ 210 -13.54663 1.00000 -13.54663 1.00000
+ 211 -13.51211 1.00000 -13.51211 1.00000
+ 212 -13.50812 1.00000 -13.50812 1.00000
+ 213 -13.50234 1.00000 -13.50234 1.00000
+ 214 -13.41504 1.00000 -13.41504 1.00000
+ 215 -13.40587 1.00000 -13.40587 1.00000
+ 216 -13.39288 1.00000 -13.39288 1.00000
+ 217 -13.35513 1.00000 -13.35513 1.00000
+ 218 -13.32528 1.00000 -13.32528 1.00000
+ 219 -13.31895 1.00000 -13.31895 1.00000
+ 220 -13.30137 1.00000 -13.30137 1.00000
+ 221 -13.29234 1.00000 -13.29234 1.00000
+ 222 -13.27592 1.00000 -13.27592 1.00000
+ 223 -13.24485 1.00000 -13.24485 1.00000
+ 224 -13.22320 1.00000 -13.22320 1.00000
+ 225 -13.19444 1.00000 -13.19444 1.00000
+ 226 -13.16763 1.00000 -13.16763 1.00000
+ 227 -13.15134 1.00000 -13.15134 1.00000
+ 228 -13.12214 1.00000 -13.12214 1.00000
+ 229 -13.10975 1.00000 -13.10975 1.00000
+ 230 -13.09677 1.00000 -13.09677 1.00000
+ 231 -13.09046 1.00000 -13.09046 1.00000
+ 232 -13.07653 1.00000 -13.07653 1.00000
+ 233 -13.07635 1.00000 -13.07635 1.00000
+ 234 -13.06839 1.00000 -13.06839 1.00000
+ 235 -13.05763 1.00000 -13.05763 1.00000
+ 236 -13.05427 1.00000 -13.05427 1.00000
+ 237 -13.03631 1.00000 -13.03631 1.00000
+ 238 -13.03346 1.00000 -13.03346 1.00000
+ 239 -13.01804 1.00000 -13.01804 1.00000
+ 240 -13.00848 1.00000 -13.00848 1.00000
+ 241 -12.97276 1.00000 -12.97276 1.00000
+ 242 -12.95804 1.00000 -12.95804 1.00000
+ 243 0.26972 1.00000 0.26972 1.00000
+ 244 0.43328 1.00000 0.43328 1.00000
+ 245 0.44588 1.00000 0.44588 1.00000
+ 246 0.44928 1.00000 0.44928 1.00000
+ 247 0.44979 1.00000 0.44979 1.00000
+ 248 0.88534 1.00000 0.88534 1.00000
+ 249 0.88791 1.00000 0.88791 1.00000
+ 250 0.89228 1.00000 0.89228 1.00000
+ 251 1.30466 1.00000 1.30466 1.00000
+ 252 1.31664 1.00000 1.31664 1.00000
+ 253 1.35799 1.00000 1.35799 1.00000
+ 254 1.41667 1.00000 1.41667 1.00000
+ 255 1.46755 1.00000 1.46755 1.00000
+ 256 1.46977 1.00000 1.46977 1.00000
+ 257 1.48018 1.00000 1.48018 1.00000
+ 258 1.48042 1.00000 1.48042 1.00000
+ 259 1.53720 1.00000 1.53720 1.00000
+ 260 1.54546 1.00000 1.54546 1.00000
+ 261 1.59188 1.00000 1.59188 1.00000
+ 262 1.62155 1.00000 1.62155 1.00000
+ 263 1.65577 1.00000 1.65577 1.00000
+ 264 1.66845 1.00000 1.66845 1.00000
+ 265 1.69714 1.00000 1.69714 1.00000
+ 266 1.72526 1.00000 1.72526 1.00000
+ 267 1.72970 1.00000 1.72970 1.00000
+ 268 1.73127 1.00000 1.73127 1.00000
+ 269 1.76485 1.00000 1.76485 1.00000
+ 270 1.76509 1.00000 1.76509 1.00000
+ 271 1.77566 1.00000 1.77566 1.00000
+ 272 1.78290 1.00000 1.78290 1.00000
+ 273 1.86603 1.00000 1.86603 1.00000
+ 274 1.88569 1.00000 1.88569 1.00000
+ 275 1.88730 1.00000 1.88730 1.00000
+ 276 1.96335 1.00000 1.96335 1.00000
+ 277 2.01129 1.00000 2.01129 1.00000
+ 278 2.05614 1.00000 2.05614 1.00000
+ 279 2.16545 1.00000 2.16545 1.00000
+ 280 2.22519 1.00000 2.22519 1.00000
+ 281 2.28096 1.00000 2.28096 1.00000
+ 282 2.29657 1.00000 2.29657 1.00000
+ 283 2.31755 1.00000 2.31755 1.00000
+ 284 2.39566 1.00000 2.39566 1.00000
+ 285 2.52328 1.00000 2.52328 1.00000
+ 286 2.52909 1.00000 2.52909 1.00000
+ 287 2.53932 1.00000 2.53932 1.00000
+ 288 2.55011 1.00000 2.55011 1.00000
+ 289 2.60478 1.00000 2.60478 1.00000
+ 290 2.62398 1.00000 2.62398 1.00000
+ 291 2.63387 1.00000 2.63387 1.00000
+ 292 2.71095 1.00000 2.71095 1.00000
+ 293 2.74738 1.00000 2.74738 1.00000
+ 294 2.76589 1.00000 2.76589 1.00000
+ 295 2.76889 1.00000 2.76889 1.00000
+ 296 2.76963 1.00000 2.76963 1.00000
+ 297 2.85290 1.00000 2.85290 1.00000
+ 298 2.89492 1.00000 2.89492 1.00000
+ 299 2.96566 1.00000 2.96566 1.00000
+ 300 3.03561 1.00000 3.03561 1.00000
+ 301 3.07695 1.00000 3.07695 1.00000
+ 302 3.15523 1.00000 3.15523 1.00000
+ 303 3.19389 1.00000 3.19389 1.00000
+ 304 3.32199 1.00000 3.32199 1.00000
+ 305 3.35395 1.00000 3.35395 1.00000
+ 306 3.36451 1.00000 3.36451 1.00000
+ 307 3.36988 1.00000 3.36988 1.00000
+ 308 3.37128 1.00000 3.37128 1.00000
+ 309 3.60252 1.00000 3.60252 1.00000
+ 310 3.62316 1.00000 3.62316 1.00000
+ 311 3.73427 1.00000 3.73427 1.00000
+ 312 3.74586 1.00000 3.74586 1.00000
+ 313 3.78818 1.00000 3.78818 1.00000
+ 314 4.05071 1.00000 4.05071 1.00000
+ 315 4.08483 1.00000 4.08483 1.00000
+ 316 4.09656 1.00000 4.09656 1.00000
+ 317 4.10862 1.00000 4.10862 1.00000
+ 318 4.11764 1.00000 4.11764 1.00000
+ 319 4.15636 1.00000 4.15636 1.00000
+ 320 4.21429 1.00000 4.21429 1.00000
+ 321 4.21565 1.00000 4.21565 1.00000
+ 322 4.22937 1.00000 4.22937 1.00000
+ 323 4.24206 1.00000 4.24206 1.00000
+ 324 4.27150 1.00000 4.27150 1.00000
+ 325 4.28343 1.00000 4.28343 1.00000
+ 326 4.29269 1.00000 4.29269 1.00000
+ 327 4.31035 1.00000 4.31035 1.00000
+ 328 4.33276 1.00000 4.33276 1.00000
+ 329 4.35023 1.00000 4.35023 1.00000
+ 330 4.36985 1.00000 4.36985 1.00000
+ 331 4.38228 1.00000 4.38228 1.00000
+ 332 4.38760 1.00000 4.38760 1.00000
+ 333 4.39289 1.00000 4.39289 1.00000
+ 334 4.41067 1.00000 4.41067 1.00000
+ 335 4.41974 1.00000 4.41974 1.00000
+ 336 4.42401 1.00000 4.42401 1.00000
+ 337 4.43487 1.00000 4.43487 1.00000
+ 338 4.47455 1.00000 4.47455 1.00000
+ 339 4.48194 1.00000 4.48194 1.00000
+ 340 4.50315 1.00000 4.50315 1.00000
+ 341 4.50984 1.00000 4.50984 1.00000
+ 342 4.51385 1.00000 4.51385 1.00000
+ 343 4.53905 1.00000 4.53905 1.00000
+ 344 4.57380 1.00000 4.57380 1.00000
+ 345 4.58470 1.00000 4.58470 1.00000
+ 346 4.58525 1.00000 4.58525 1.00000
+ 347 4.66758 1.00000 4.66758 1.00000
+ 348 4.70067 1.00000 4.70067 1.00000
+ 349 4.71504 1.00000 4.71504 1.00000
+ 350 4.72711 1.00000 4.72711 1.00000
+ 351 4.73618 1.00000 4.73618 1.00000
+ 352 4.74228 1.00000 4.74228 1.00000
+ 353 4.77650 1.00000 4.77650 1.00000
+ 354 4.81403 1.00000 4.81403 1.00000
+ 355 4.82605 1.00000 4.82605 1.00000
+ 356 4.84314 1.00000 4.84314 1.00000
+ 357 4.84730 1.00000 4.84730 1.00000
+ 358 4.85982 1.00000 4.85982 1.00000
+ 359 4.86110 1.00000 4.86110 1.00000
+ 360 4.90453 1.00000 4.90453 1.00000
+ 361 4.91506 1.00000 4.91506 1.00000
+ 362 4.93538 1.00000 4.93538 1.00000
+ 363 4.94122 1.00000 4.94122 1.00000
+ 364 4.94540 1.00000 4.94540 1.00000
+ 365 4.97740 1.00000 4.97740 1.00000
+ 366 4.99802 1.00000 4.99802 1.00000
+ 367 5.00699 1.00000 5.00699 1.00000
+ 368 5.01303 1.00000 5.01303 1.00000
+ 369 5.02485 1.00000 5.02485 1.00000
+ 370 5.11741 1.00000 5.11741 1.00000
+ 371 5.11834 1.00000 5.11834 1.00000
+ 372 5.12589 1.00000 5.12589 1.00000
+ 373 5.19376 1.00000 5.19376 1.00000
+ 374 5.23488 1.00000 5.23488 1.00000
+ 375 5.24374 1.00000 5.24374 1.00000
+ 376 5.29030 1.00000 5.29030 1.00000
+ 377 5.31586 1.00000 5.31586 1.00000
+ 378 5.32311 1.00000 5.32311 1.00000
+ 379 5.40646 1.00000 5.40646 1.00000
+ 380 5.50412 1.00000 5.50412 1.00000
+ 381 5.50775 1.00000 5.50775 1.00000
+ 382 5.51395 1.00000 5.51395 1.00000
+ 383 5.56831 1.00000 5.56831 1.00000
+ 384 5.85951 1.00000 5.85951 1.00000
+ 385 9.29147 0.17625 9.29147 0.17625
+ 386 9.33713 0.11935 9.33713 0.11935
+ 387 9.34407 0.11225 9.34407 0.11225
+ 388 9.36604 0.09215 9.36604 0.09215
+ 389 11.82937 0.00000 11.82937 0.00000
+ 390 12.05104 0.00000 12.05104 0.00000
+ 391 12.25032 0.00000 12.25032 0.00000
+ 392 12.29332 0.00000 12.29332 0.00000
+ 393 12.45457 0.00000 12.45457 0.00000
+ 394 12.64923 0.00000 12.64923 0.00000
+ 395 12.76829 0.00000 12.76829 0.00000
+ 396 12.79801 0.00000 12.79801 0.00000
+ 397 12.79974 0.00000 12.79974 0.00000
+ 398 12.99622 0.00000 12.99622 0.00000
+ 399 13.05987 0.00000 13.05987 0.00000
+ 400 13.07402 0.00000 13.07402 0.00000
+ 401 13.30908 0.00000 13.30908 0.00000
+ 402 13.38732 0.00000 13.38732 0.00000
+ 403 13.65090 0.00000 13.65090 0.00000
+ 404 13.66252 0.00000 13.66252 0.00000
+ 405 13.75091 0.00000 13.75091 0.00000
+ 406 13.77426 0.00000 13.77426 0.00000
+ 407 13.85553 0.00000 13.85553 0.00000
+ 408 13.90237 0.00000 13.90237 0.00000
+ 409 14.20280 0.00000 14.20280 0.00000
+ 410 14.24635 0.00000 14.24635 0.00000
+ 411 14.30169 0.00000 14.30169 0.00000
+ 412 14.30482 0.00000 14.30482 0.00000
+ 413 14.45564 0.00000 14.45564 0.00000
+ 414 14.64727 0.00000 14.64727 0.00000
+ 415 14.69775 0.00000 14.69775 0.00000
+ 416 14.70876 0.00000 14.70876 0.00000
+ 417 14.72045 0.00000 14.72045 0.00000
+ 418 14.90609 0.00000 14.90609 0.00000
+ 419 14.91020 0.00000 14.91020 0.00000
+ 420 14.93430 0.00000 14.93430 0.00000
+ 421 15.11144 0.00000 15.11144 0.00000
+ 422 15.23612 0.00000 15.23612 0.00000
+ 423 15.25341 0.00000 15.25341 0.00000
+ 424 15.25383 0.00000 15.25383 0.00000
+ 425 15.34646 0.00000 15.34646 0.00000
+ 426 15.38503 0.00000 15.38503 0.00000
+ 427 15.43789 0.00000 15.43789 0.00000
+ 428 15.48235 0.00000 15.48235 0.00000
+ 429 15.52192 0.00000 15.52192 0.00000
+ 430 15.65046 0.00000 15.65046 0.00000
+ 431 15.70358 0.00000 15.70358 0.00000
+ 432 15.72262 0.00000 15.72262 0.00000
+ 433 15.72840 0.00000 15.72840 0.00000
+ 434 15.77242 0.00000 15.77242 0.00000
+ 435 15.79951 0.00000 15.79951 0.00000
+ 436 15.95229 0.00000 15.95229 0.00000
+ 437 16.05569 0.00000 16.05569 0.00000
+ 438 16.15382 0.00000 16.15382 0.00000
+ 439 16.17621 0.00000 16.17621 0.00000
+ 440 16.31539 0.00000 16.31539 0.00000
+ 441 16.33167 0.00000 16.33167 0.00000
+ 442 16.49990 0.00000 16.49990 0.00000
+ 443 16.53844 0.00000 16.53844 0.00000
+ 444 16.54486 0.00000 16.54486 0.00000
+ 445 16.58189 0.00000 16.58189 0.00000
+ 446 16.59021 0.00000 16.59021 0.00000
+ 447 16.59835 0.00000 16.59835 0.00000
+ 448 16.66689 0.00000 16.66689 0.00000
+ 449 16.76467 0.00000 16.76467 0.00000
+ 450 16.89173 0.00000 16.89173 0.00000
+ 451 16.97717 0.00000 16.97717 0.00000
+ 452 16.99062 0.00000 16.99062 0.00000
+ 453 17.08194 0.00000 17.08194 0.00000
+ 454 17.09914 0.00000 17.09914 0.00000
+ 455 17.12469 0.00000 17.12469 0.00000
+ 456 17.15788 0.00000 17.15788 0.00000
+ 457 17.18244 0.00000 17.18244 0.00000
+ 458 17.22370 0.00000 17.22370 0.00000
+ 459 17.30775 0.00000 17.30775 0.00000
+ 460 17.32564 0.00000 17.32564 0.00000
+ 461 17.39927 0.00000 17.39927 0.00000
+ 462 17.41782 0.00000 17.41782 0.00000
+ 463 17.50240 0.00000 17.50240 0.00000
+ 464 17.61542 0.00000 17.61542 0.00000
+ 465 17.65562 0.00000 17.65562 0.00000
+ 466 17.83290 0.00000 17.83290 0.00000
+
+Fermi level: 9.13727
+
+Gap: 3.432 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00660 -0.16253 -0.23608
+ 1 Mg 0.01077 0.03411 -0.00428
+ 2 Mg -0.02533 0.15402 -0.20615
+ 3 Mg 0.02999 -0.01634 -0.25833
+ 4 Mg -0.01077 -0.03411 0.00428
+ 5 Mg 0.01751 -0.06113 -0.05444
+ 6 Mg -0.00660 0.16253 0.23608
+ 7 Mg -0.15582 0.19110 0.14642
+ 8 Mg 0.03834 0.07056 0.02361
+ 9 Mg -0.02999 0.01634 0.25833
+ 10 Mg -0.19525 0.04383 0.16363
+ 11 Mg 0.02533 -0.15402 0.20615
+ 12 Mg -0.11539 -0.15863 0.14906
+ 13 Mg -0.22201 -0.11436 0.06672
+ 14 Mg 0.02599 -0.05604 0.02992
+ 15 Mg -0.03567 -0.24232 0.10997
+ 16 Mg -0.15070 -0.24291 0.02280
+ 17 Mg 0.15758 0.19028 0.14544
+ 18 Mg 0.00580 0.23647 0.08291
+ 19 Mg -0.17034 0.20750 0.00376
+ 20 Mg 0.11337 0.04380 0.21878
+ 21 Mg -1.60442 1.36861 3.28966
+ 22 Mg -0.22135 0.10171 0.03684
+ 23 Mg 0.19710 -0.12499 0.11132
+ 24 Mg 1.57423 -2.97144 1.94178
+ 25 Mg -3.17930 -2.17720 -0.64879
+ 26 Mg 0.01757 -0.02932 -0.01137
+ 27 Mg 0.17034 -0.20750 -0.00376
+ 28 Mg -0.00580 -0.23647 -0.08291
+ 29 Mg 0.15070 0.24291 -0.02280
+ 30 Mg 0.03567 0.24232 -0.10997
+ 31 Mg -0.02599 0.05604 -0.02992
+ 32 Mg 0.22477 0.05940 0.11769
+ 33 Mg 3.17930 2.17720 0.64879
+ 34 Mg -1.57423 2.97144 -1.94178
+ 35 Mg 0.22135 -0.10171 -0.03684
+ 36 Mg 1.60442 -1.36861 -3.28966
+ 37 Mg -0.11337 -0.04380 -0.21878
+ 38 Mg -0.03834 -0.07056 -0.02361
+ 39 Mg 0.15582 -0.19110 -0.14642
+ 40 Mg -0.01757 0.02932 0.01137
+ 41 Mg -0.01751 0.06113 0.05444
+ 42 Mg 0.22201 0.11436 -0.06672
+ 43 Mg 0.11539 0.15863 -0.14906
+ 44 Mg -0.22477 -0.05940 -0.11769
+ 45 Mg 0.19525 -0.04383 -0.16363
+ 46 Mg -0.15758 -0.19028 -0.14544
+ 47 Mg -0.19710 0.12499 -0.11132
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.05297 -0.09168 -0.01855
+ 50 O 0.10772 0.03782 0.00924
+ 51 O -0.28399 0.04177 -0.13256
+ 52 O -0.08539 0.06955 0.00594
+ 53 O 0.09277 0.01568 -0.05121
+ 54 O 0.00000 -0.00000 -0.00000
+ 55 O 0.20611 -0.23484 -0.09619
+ 56 O 0.08539 -0.06955 -0.00594
+ 57 O -0.06162 -0.07650 0.04262
+ 58 O 0.23180 0.03918 -0.12797
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O 0.12317 0.29050 -0.08558
+ 61 O -0.10772 -0.03782 -0.00924
+ 62 O -0.08550 0.05163 0.03860
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.05297 0.09168 0.01855
+ 65 O -0.01084 -0.00183 0.00599
+ 66 O -0.12317 -0.29050 0.08558
+ 67 O -0.05361 0.09821 -0.06705
+ 68 O -0.01053 -0.04190 -0.10956
+ 69 O 0.28399 -0.04177 0.13256
+ 70 O -0.00211 -0.00036 0.00117
+ 71 O -0.20611 0.23484 0.09619
+ 72 O 0.11028 0.23597 0.27202
+ 73 O 0.07484 0.05277 0.07406
+ 74 O -0.09277 -0.01568 0.05121
+ 75 O -0.03437 0.07692 0.06677
+ 76 O -0.00000 0.00000 0.00000
+ 77 O -0.02998 -0.08905 0.05775
+ 78 O -0.07484 -0.05277 -0.07406
+ 79 O -0.11028 -0.23597 -0.27202
+ 80 O -0.23180 -0.03918 0.12797
+ 81 O -0.02164 -0.09343 0.30128
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.05580 -0.01017 -0.09951
+ 84 O 0.01053 0.04190 0.10956
+ 85 O 0.05361 -0.09821 0.06705
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O 0.01084 0.00183 -0.00599
+ 88 O -0.05580 0.01017 0.09951
+ 89 O 0.08550 -0.05163 -0.03860
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.00211 0.00036 -0.00117
+ 92 O 0.02998 0.08905 -0.05775
+ 93 O 0.06162 0.07650 -0.04262
+ 94 O 0.03437 -0.07692 -0.06677
+ 95 O 0.02164 0.09343 -0.30128
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MggO
+ OMggO OMgMO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.294519 0.136420 7.813592 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577285 -2.176390 7.115832 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.158431 5.239652 7.817238 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434812 2.902237 7.101604 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858560 0.142766 7.828185 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718139 0.577269 6.402123 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.575794 -2.170043 7.130425 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.008709 -1.732984 5.703101 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.576716 -1.303232 4.271094 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.002639 5.232256 7.842414 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.588120 5.669267 6.414731 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.720981 2.894841 7.126779 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.866988 3.330361 5.702748 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.862537 3.768770 4.271931 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.438642 0.578247 6.405883 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.858774 1.003241 4.988508 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.728912 1.439273 3.558389 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.166862 -1.732072 5.700019 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578516 -1.291770 4.275259 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.009672 -0.859716 2.844975 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.585559 5.668094 6.419031 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.105236 6.190372 5.197078 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.592692 6.543480 3.560583 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.307068 3.331969 5.699124 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.822139 3.581886 4.397388 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.067936 4.069959 2.803980 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016875 1.014681 4.980524 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.447122 1.440752 3.559604 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858934 1.872805 2.129320 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.166363 -0.858238 2.846190 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578677 -0.422206 1.416071 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001191 0.002789 -0.001304 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.168836 6.106395 4.987489 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.786662 6.679192 3.600599 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.103414 7.167265 2.007191 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.311418 4.205671 2.843996 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.823961 4.558779 1.207501 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.866833 5.081057 -0.014452 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.014167 1.884267 2.133485 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.446160 2.314020 0.701478 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.732927 -0.433646 1.424055 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.155590 0.003767 0.002456 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.168541 6.980382 2.132648 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.585714 7.418790 0.701831 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.862241 4.642756 1.417090 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.306845 5.079885 -0.010152 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.582940 2.313107 0.704560 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.724010 7.417182 0.705455 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.293151 -0.150855 4.624237 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.298623 7.697800 3.913530 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.420803 4.941282 4.617751 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.150888 2.619463 3.914140 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.853676 -0.144298 4.622390 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.847256 7.684743 3.908189 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.880189 8.129688 2.490439 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.292833 8.565124 1.069725 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.705176 4.941089 4.618049 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.007248 2.631903 3.908945 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.732454 3.051351 2.491049 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.150981 3.489805 1.070201 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.855700 0.731890 1.780342 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874603 1.162020 0.355975 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.711478 8.117248 2.495634 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.860223 8.571762 1.066329 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718383 6.388404 8.176668 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.702078 5.807869 1.786827 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015436 6.246111 0.355866 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.565981 3.064408 2.496390 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.006459 3.500245 1.083427 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.582924 1.311072 8.188108 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.291127 0.725333 1.782189 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716545 1.166679 0.360327 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.439067 6.385415 8.187210 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.291977 6.823421 6.755909 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.712266 7.248906 5.321152 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.423901 5.808062 1.786530 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.858109 6.240620 0.373470 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.577101 1.308719 8.182464 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156518 1.746088 6.767349 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.578948 2.177390 5.338250 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437152 -0.580985 6.048604 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.860350 6.825774 6.761553 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.432256 7.259346 5.334378 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296711 4.503040 6.048713 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.001617 1.749078 6.756807 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.574107 2.184027 5.334854 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720906 -0.585644 6.044252 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.860616 4.508531 6.031109 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:56:38 70.192626 -1.86 -0.0000
+iter: 2 17:56:42 70.305961 -3.15 -2.46 -0.0000
+iter: 3 17:56:47 70.442864c -3.52 -2.53 -0.0000
+iter: 4 17:56:51 70.477435c -3.47 -2.71 -0.0000
+iter: 5 17:56:56 70.499554c -3.65 -2.86 -0.0000
+iter: 6 17:57:00 70.508088c -3.99 -3.11 -0.0000
+iter: 7 17:57:05 70.511028c -4.38 -3.30 -0.0000
+iter: 8 17:57:10 70.510453c -4.96 -3.53 -0.0000
+iter: 9 17:57:14 70.511435c -5.48 -3.64 -0.0000
+iter: 10 17:57:19 70.511852c -5.86 -3.98 -0.0000
+iter: 11 17:57:23 70.511866c -7.04 -4.28c -0.0000
+iter: 12 17:57:28 70.511932c -6.64 -4.31c -0.0000
+iter: 13 17:57:32 70.511955c -7.33 -4.51c -0.0000
+iter: 14 17:57:37 70.511866c -7.24 -4.62c -0.0000
+iter: 15 17:57:41 70.511873c -7.99c -4.80c -0.0000
+
+Converged after 15 iterations.
+
+Dipole moment: (0.552195, -2.875627, 0.119781) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1196.335170
+Potential: +1763.350394
+External: +0.000000
+XC: -507.960415
+Entropy (-ST): -0.145833
+Local: +11.529981
+SIC: +0.000000
+--------------------------
+Free energy: +70.438956
+Extrapolated: +70.511873
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -69.32464 1.00000 -69.32464 1.00000
+ 1 -67.11555 1.00000 -67.11555 1.00000
+ 2 -67.11521 1.00000 -67.11521 1.00000
+ 3 -67.11508 1.00000 -67.11508 1.00000
+ 4 -67.11466 1.00000 -67.11466 1.00000
+ 5 -67.11407 1.00000 -67.11407 1.00000
+ 6 -67.11369 1.00000 -67.11369 1.00000
+ 7 -66.71646 1.00000 -66.71646 1.00000
+ 8 -66.71404 1.00000 -66.71404 1.00000
+ 9 -66.71399 1.00000 -66.71399 1.00000
+ 10 -66.71349 1.00000 -66.71349 1.00000
+ 11 -66.71183 1.00000 -66.71183 1.00000
+ 12 -66.71183 1.00000 -66.71183 1.00000
+ 13 -66.71171 1.00000 -66.71171 1.00000
+ 14 -66.71118 1.00000 -66.71118 1.00000
+ 15 -66.71109 1.00000 -66.71109 1.00000
+ 16 -66.71062 1.00000 -66.71062 1.00000
+ 17 -66.70998 1.00000 -66.70998 1.00000
+ 18 -66.70977 1.00000 -66.70977 1.00000
+ 19 -66.69772 1.00000 -66.69772 1.00000
+ 20 -66.69625 1.00000 -66.69625 1.00000
+ 21 -66.69555 1.00000 -66.69555 1.00000
+ 22 -66.69498 1.00000 -66.69498 1.00000
+ 23 -66.69276 1.00000 -66.69276 1.00000
+ 24 -66.69182 1.00000 -66.69182 1.00000
+ 25 -66.69127 1.00000 -66.69127 1.00000
+ 26 -66.69064 1.00000 -66.69064 1.00000
+ 27 -66.69053 1.00000 -66.69053 1.00000
+ 28 -66.69013 1.00000 -66.69013 1.00000
+ 29 -66.68992 1.00000 -66.68992 1.00000
+ 30 -66.68975 1.00000 -66.68975 1.00000
+ 31 -66.65514 1.00000 -66.65514 1.00000
+ 32 -66.65477 1.00000 -66.65477 1.00000
+ 33 -66.65429 1.00000 -66.65429 1.00000
+ 34 -66.65422 1.00000 -66.65422 1.00000
+ 35 -66.64099 1.00000 -66.64099 1.00000
+ 36 -66.64083 1.00000 -66.64083 1.00000
+ 37 -66.63520 1.00000 -66.63520 1.00000
+ 38 -66.63499 1.00000 -66.63499 1.00000
+ 39 -66.60373 1.00000 -66.60373 1.00000
+ 40 -66.60351 1.00000 -66.60351 1.00000
+ 41 -66.60051 1.00000 -66.60051 1.00000
+ 42 -66.59974 1.00000 -66.59974 1.00000
+ 43 -66.59893 1.00000 -66.59893 1.00000
+ 44 -66.59857 1.00000 -66.59857 1.00000
+ 45 -66.55951 1.00000 -66.55951 1.00000
+ 46 -66.55917 1.00000 -66.55917 1.00000
+ 47 -66.55867 1.00000 -66.55867 1.00000
+ 48 -66.55865 1.00000 -66.55865 1.00000
+ 49 -36.07771 1.00000 -36.07771 1.00000
+ 50 -36.07668 1.00000 -36.07668 1.00000
+ 51 -36.07486 1.00000 -36.07486 1.00000
+ 52 -33.94390 1.00000 -33.94390 1.00000
+ 53 -33.93529 1.00000 -33.93529 1.00000
+ 54 -33.93498 1.00000 -33.93498 1.00000
+ 55 -33.92979 1.00000 -33.92979 1.00000
+ 56 -33.92970 1.00000 -33.92970 1.00000
+ 57 -33.92918 1.00000 -33.92918 1.00000
+ 58 -33.81978 1.00000 -33.81978 1.00000
+ 59 -33.81934 1.00000 -33.81934 1.00000
+ 60 -33.81881 1.00000 -33.81881 1.00000
+ 61 -33.81439 1.00000 -33.81439 1.00000
+ 62 -33.81415 1.00000 -33.81415 1.00000
+ 63 -33.81390 1.00000 -33.81390 1.00000
+ 64 -33.81360 1.00000 -33.81360 1.00000
+ 65 -33.81294 1.00000 -33.81294 1.00000
+ 66 -33.81176 1.00000 -33.81176 1.00000
+ 67 -33.80904 1.00000 -33.80904 1.00000
+ 68 -33.80832 1.00000 -33.80832 1.00000
+ 69 -33.80742 1.00000 -33.80742 1.00000
+ 70 -33.49605 1.00000 -33.49605 1.00000
+ 71 -33.48135 1.00000 -33.48135 1.00000
+ 72 -33.47950 1.00000 -33.47950 1.00000
+ 73 -33.47947 1.00000 -33.47947 1.00000
+ 74 -33.47926 1.00000 -33.47926 1.00000
+ 75 -33.47785 1.00000 -33.47785 1.00000
+ 76 -33.47550 1.00000 -33.47550 1.00000
+ 77 -33.47520 1.00000 -33.47520 1.00000
+ 78 -33.47061 1.00000 -33.47061 1.00000
+ 79 -33.46981 1.00000 -33.46981 1.00000
+ 80 -33.46699 1.00000 -33.46699 1.00000
+ 81 -33.46642 1.00000 -33.46642 1.00000
+ 82 -33.46547 1.00000 -33.46547 1.00000
+ 83 -33.46529 1.00000 -33.46529 1.00000
+ 84 -33.46452 1.00000 -33.46452 1.00000
+ 85 -33.45987 1.00000 -33.45987 1.00000
+ 86 -33.45884 1.00000 -33.45884 1.00000
+ 87 -33.45794 1.00000 -33.45794 1.00000
+ 88 -33.45773 1.00000 -33.45773 1.00000
+ 89 -33.45761 1.00000 -33.45761 1.00000
+ 90 -33.45565 1.00000 -33.45565 1.00000
+ 91 -33.45506 1.00000 -33.45506 1.00000
+ 92 -33.45447 1.00000 -33.45447 1.00000
+ 93 -33.45266 1.00000 -33.45266 1.00000
+ 94 -33.45256 1.00000 -33.45256 1.00000
+ 95 -33.45179 1.00000 -33.45179 1.00000
+ 96 -33.44897 1.00000 -33.44897 1.00000
+ 97 -33.44844 1.00000 -33.44844 1.00000
+ 98 -33.44768 1.00000 -33.44768 1.00000
+ 99 -33.44709 1.00000 -33.44709 1.00000
+ 100 -33.44671 1.00000 -33.44671 1.00000
+ 101 -33.44635 1.00000 -33.44635 1.00000
+ 102 -33.44468 1.00000 -33.44468 1.00000
+ 103 -33.44445 1.00000 -33.44445 1.00000
+ 104 -33.44422 1.00000 -33.44422 1.00000
+ 105 -33.44349 1.00000 -33.44349 1.00000
+ 106 -33.44234 1.00000 -33.44234 1.00000
+ 107 -33.44125 1.00000 -33.44125 1.00000
+ 108 -33.43990 1.00000 -33.43990 1.00000
+ 109 -33.43929 1.00000 -33.43929 1.00000
+ 110 -33.43800 1.00000 -33.43800 1.00000
+ 111 -33.43774 1.00000 -33.43774 1.00000
+ 112 -33.43683 1.00000 -33.43683 1.00000
+ 113 -33.43682 1.00000 -33.43682 1.00000
+ 114 -33.43589 1.00000 -33.43589 1.00000
+ 115 -33.43528 1.00000 -33.43528 1.00000
+ 116 -33.43375 1.00000 -33.43375 1.00000
+ 117 -33.43116 1.00000 -33.43116 1.00000
+ 118 -33.43100 1.00000 -33.43100 1.00000
+ 119 -33.43074 1.00000 -33.43074 1.00000
+ 120 -33.42844 1.00000 -33.42844 1.00000
+ 121 -33.42794 1.00000 -33.42794 1.00000
+ 122 -33.42567 1.00000 -33.42567 1.00000
+ 123 -33.42510 1.00000 -33.42510 1.00000
+ 124 -33.42469 1.00000 -33.42469 1.00000
+ 125 -33.42444 1.00000 -33.42444 1.00000
+ 126 -33.42305 1.00000 -33.42305 1.00000
+ 127 -33.42182 1.00000 -33.42182 1.00000
+ 128 -33.42091 1.00000 -33.42091 1.00000
+ 129 -33.42041 1.00000 -33.42041 1.00000
+ 130 -33.41903 1.00000 -33.41903 1.00000
+ 131 -33.41811 1.00000 -33.41811 1.00000
+ 132 -33.41740 1.00000 -33.41740 1.00000
+ 133 -33.41589 1.00000 -33.41589 1.00000
+ 134 -33.41289 1.00000 -33.41289 1.00000
+ 135 -33.41127 1.00000 -33.41127 1.00000
+ 136 -33.41114 1.00000 -33.41114 1.00000
+ 137 -33.40981 1.00000 -33.40981 1.00000
+ 138 -33.40933 1.00000 -33.40933 1.00000
+ 139 -33.40847 1.00000 -33.40847 1.00000
+ 140 -33.40840 1.00000 -33.40840 1.00000
+ 141 -33.40600 1.00000 -33.40600 1.00000
+ 142 -33.38841 1.00000 -33.38841 1.00000
+ 143 -33.38698 1.00000 -33.38698 1.00000
+ 144 -33.38671 1.00000 -33.38671 1.00000
+ 145 -33.38628 1.00000 -33.38628 1.00000
+ 146 -33.38572 1.00000 -33.38572 1.00000
+ 147 -33.38540 1.00000 -33.38540 1.00000
+ 148 -33.38477 1.00000 -33.38477 1.00000
+ 149 -33.38458 1.00000 -33.38458 1.00000
+ 150 -33.38450 1.00000 -33.38450 1.00000
+ 151 -33.38186 1.00000 -33.38186 1.00000
+ 152 -33.38151 1.00000 -33.38151 1.00000
+ 153 -33.38138 1.00000 -33.38138 1.00000
+ 154 -33.37738 1.00000 -33.37738 1.00000
+ 155 -33.37287 1.00000 -33.37287 1.00000
+ 156 -33.37232 1.00000 -33.37232 1.00000
+ 157 -33.37127 1.00000 -33.37127 1.00000
+ 158 -33.37104 1.00000 -33.37104 1.00000
+ 159 -33.37069 1.00000 -33.37069 1.00000
+ 160 -33.36887 1.00000 -33.36887 1.00000
+ 161 -33.36688 1.00000 -33.36688 1.00000
+ 162 -33.36597 1.00000 -33.36597 1.00000
+ 163 -33.36571 1.00000 -33.36571 1.00000
+ 164 -33.36561 1.00000 -33.36561 1.00000
+ 165 -33.36493 1.00000 -33.36493 1.00000
+ 166 -33.34862 1.00000 -33.34862 1.00000
+ 167 -33.34800 1.00000 -33.34800 1.00000
+ 168 -33.34157 1.00000 -33.34157 1.00000
+ 169 -33.34147 1.00000 -33.34147 1.00000
+ 170 -33.33918 1.00000 -33.33918 1.00000
+ 171 -33.33804 1.00000 -33.33804 1.00000
+ 172 -33.33740 1.00000 -33.33740 1.00000
+ 173 -33.33560 1.00000 -33.33560 1.00000
+ 174 -33.33527 1.00000 -33.33527 1.00000
+ 175 -33.33218 1.00000 -33.33218 1.00000
+ 176 -33.33167 1.00000 -33.33167 1.00000
+ 177 -33.33080 1.00000 -33.33080 1.00000
+ 178 -33.33056 1.00000 -33.33056 1.00000
+ 179 -33.33022 1.00000 -33.33022 1.00000
+ 180 -33.32729 1.00000 -33.32729 1.00000
+ 181 -33.32693 1.00000 -33.32693 1.00000
+ 182 -33.32279 1.00000 -33.32279 1.00000
+ 183 -33.32137 1.00000 -33.32137 1.00000
+ 184 -33.29281 1.00000 -33.29281 1.00000
+ 185 -33.29242 1.00000 -33.29242 1.00000
+ 186 -33.29195 1.00000 -33.29195 1.00000
+ 187 -33.29190 1.00000 -33.29190 1.00000
+ 188 -33.28972 1.00000 -33.28972 1.00000
+ 189 -33.28908 1.00000 -33.28908 1.00000
+ 190 -33.28896 1.00000 -33.28896 1.00000
+ 191 -33.28780 1.00000 -33.28780 1.00000
+ 192 -33.28488 1.00000 -33.28488 1.00000
+ 193 -33.28429 1.00000 -33.28429 1.00000
+ 194 -33.28330 1.00000 -33.28330 1.00000
+ 195 -33.28295 1.00000 -33.28295 1.00000
+ 196 -14.37924 1.00000 -14.37924 1.00000
+ 197 -14.01038 1.00000 -14.01038 1.00000
+ 198 -13.95527 1.00000 -13.95527 1.00000
+ 199 -13.94916 1.00000 -13.94916 1.00000
+ 200 -13.89727 1.00000 -13.89727 1.00000
+ 201 -13.89357 1.00000 -13.89357 1.00000
+ 202 -13.82093 1.00000 -13.82093 1.00000
+ 203 -13.72978 1.00000 -13.72978 1.00000
+ 204 -13.71586 1.00000 -13.71586 1.00000
+ 205 -13.69634 1.00000 -13.69634 1.00000
+ 206 -13.68884 1.00000 -13.68884 1.00000
+ 207 -13.66687 1.00000 -13.66687 1.00000
+ 208 -13.65187 1.00000 -13.65187 1.00000
+ 209 -13.63251 1.00000 -13.63251 1.00000
+ 210 -13.54216 1.00000 -13.54216 1.00000
+ 211 -13.52402 1.00000 -13.52402 1.00000
+ 212 -13.48212 1.00000 -13.48212 1.00000
+ 213 -13.47765 1.00000 -13.47765 1.00000
+ 214 -13.43937 1.00000 -13.43937 1.00000
+ 215 -13.41493 1.00000 -13.41493 1.00000
+ 216 -13.41041 1.00000 -13.41041 1.00000
+ 217 -13.37750 1.00000 -13.37750 1.00000
+ 218 -13.37672 1.00000 -13.37672 1.00000
+ 219 -13.34039 1.00000 -13.34039 1.00000
+ 220 -13.32529 1.00000 -13.32529 1.00000
+ 221 -13.31451 1.00000 -13.31451 1.00000
+ 222 -13.31433 1.00000 -13.31433 1.00000
+ 223 -13.27087 1.00000 -13.27087 1.00000
+ 224 -13.25210 1.00000 -13.25210 1.00000
+ 225 -13.24194 1.00000 -13.24194 1.00000
+ 226 -13.21340 1.00000 -13.21340 1.00000
+ 227 -13.19279 1.00000 -13.19279 1.00000
+ 228 -13.15845 1.00000 -13.15845 1.00000
+ 229 -13.14947 1.00000 -13.14947 1.00000
+ 230 -13.14266 1.00000 -13.14266 1.00000
+ 231 -13.12326 1.00000 -13.12326 1.00000
+ 232 -13.12196 1.00000 -13.12196 1.00000
+ 233 -13.11690 1.00000 -13.11690 1.00000
+ 234 -13.10650 1.00000 -13.10650 1.00000
+ 235 -13.10546 1.00000 -13.10546 1.00000
+ 236 -13.10182 1.00000 -13.10182 1.00000
+ 237 -13.07428 1.00000 -13.07428 1.00000
+ 238 -13.06849 1.00000 -13.06849 1.00000
+ 239 -13.06438 1.00000 -13.06438 1.00000
+ 240 -13.06133 1.00000 -13.06133 1.00000
+ 241 -13.02953 1.00000 -13.02953 1.00000
+ 242 -13.02701 1.00000 -13.02701 1.00000
+ 243 0.40302 1.00000 0.40302 1.00000
+ 244 0.40647 1.00000 0.40647 1.00000
+ 245 0.40651 1.00000 0.40651 1.00000
+ 246 0.48486 1.00000 0.48486 1.00000
+ 247 0.70220 1.00000 0.70220 1.00000
+ 248 0.91021 1.00000 0.91021 1.00000
+ 249 0.91295 1.00000 0.91295 1.00000
+ 250 0.91459 1.00000 0.91459 1.00000
+ 251 1.22148 1.00000 1.22148 1.00000
+ 252 1.22573 1.00000 1.22573 1.00000
+ 253 1.40443 1.00000 1.40443 1.00000
+ 254 1.43771 1.00000 1.43771 1.00000
+ 255 1.44259 1.00000 1.44259 1.00000
+ 256 1.45602 1.00000 1.45602 1.00000
+ 257 1.48851 1.00000 1.48851 1.00000
+ 258 1.48924 1.00000 1.48924 1.00000
+ 259 1.50704 1.00000 1.50704 1.00000
+ 260 1.52509 1.00000 1.52509 1.00000
+ 261 1.52697 1.00000 1.52697 1.00000
+ 262 1.57873 1.00000 1.57873 1.00000
+ 263 1.62083 1.00000 1.62083 1.00000
+ 264 1.63372 1.00000 1.63372 1.00000
+ 265 1.66842 1.00000 1.66842 1.00000
+ 266 1.69014 1.00000 1.69014 1.00000
+ 267 1.71104 1.00000 1.71104 1.00000
+ 268 1.72004 1.00000 1.72004 1.00000
+ 269 1.74396 1.00000 1.74396 1.00000
+ 270 1.74471 1.00000 1.74471 1.00000
+ 271 1.78171 1.00000 1.78171 1.00000
+ 272 1.80847 1.00000 1.80847 1.00000
+ 273 1.83034 1.00000 1.83034 1.00000
+ 274 1.88100 1.00000 1.88100 1.00000
+ 275 1.91825 1.00000 1.91825 1.00000
+ 276 1.93556 1.00000 1.93556 1.00000
+ 277 1.98584 1.00000 1.98584 1.00000
+ 278 2.04118 1.00000 2.04118 1.00000
+ 279 2.11566 1.00000 2.11566 1.00000
+ 280 2.15332 1.00000 2.15332 1.00000
+ 281 2.27558 1.00000 2.27558 1.00000
+ 282 2.28138 1.00000 2.28138 1.00000
+ 283 2.34622 1.00000 2.34622 1.00000
+ 284 2.37527 1.00000 2.37527 1.00000
+ 285 2.38415 1.00000 2.38415 1.00000
+ 286 2.49540 1.00000 2.49540 1.00000
+ 287 2.49580 1.00000 2.49580 1.00000
+ 288 2.51412 1.00000 2.51412 1.00000
+ 289 2.57590 1.00000 2.57590 1.00000
+ 290 2.60043 1.00000 2.60043 1.00000
+ 291 2.62288 1.00000 2.62288 1.00000
+ 292 2.68657 1.00000 2.68657 1.00000
+ 293 2.68854 1.00000 2.68854 1.00000
+ 294 2.72517 1.00000 2.72517 1.00000
+ 295 2.78095 1.00000 2.78095 1.00000
+ 296 2.79786 1.00000 2.79786 1.00000
+ 297 2.81406 1.00000 2.81406 1.00000
+ 298 2.88421 1.00000 2.88421 1.00000
+ 299 2.99001 1.00000 2.99001 1.00000
+ 300 3.03497 1.00000 3.03497 1.00000
+ 301 3.04893 1.00000 3.04893 1.00000
+ 302 3.14846 1.00000 3.14846 1.00000
+ 303 3.17033 1.00000 3.17033 1.00000
+ 304 3.20778 1.00000 3.20778 1.00000
+ 305 3.37445 1.00000 3.37445 1.00000
+ 306 3.37479 1.00000 3.37479 1.00000
+ 307 3.41403 1.00000 3.41403 1.00000
+ 308 3.41575 1.00000 3.41575 1.00000
+ 309 3.60036 1.00000 3.60036 1.00000
+ 310 3.63479 1.00000 3.63479 1.00000
+ 311 3.66189 1.00000 3.66189 1.00000
+ 312 3.74258 1.00000 3.74258 1.00000
+ 313 3.74621 1.00000 3.74621 1.00000
+ 314 4.04641 1.00000 4.04641 1.00000
+ 315 4.08066 1.00000 4.08066 1.00000
+ 316 4.10297 1.00000 4.10297 1.00000
+ 317 4.11809 1.00000 4.11809 1.00000
+ 318 4.13296 1.00000 4.13296 1.00000
+ 319 4.13480 1.00000 4.13480 1.00000
+ 320 4.14273 1.00000 4.14273 1.00000
+ 321 4.14433 1.00000 4.14433 1.00000
+ 322 4.18045 1.00000 4.18045 1.00000
+ 323 4.19430 1.00000 4.19430 1.00000
+ 324 4.22665 1.00000 4.22665 1.00000
+ 325 4.22711 1.00000 4.22711 1.00000
+ 326 4.23145 1.00000 4.23145 1.00000
+ 327 4.27743 1.00000 4.27743 1.00000
+ 328 4.28093 1.00000 4.28093 1.00000
+ 329 4.31314 1.00000 4.31314 1.00000
+ 330 4.32294 1.00000 4.32294 1.00000
+ 331 4.35581 1.00000 4.35581 1.00000
+ 332 4.36836 1.00000 4.36836 1.00000
+ 333 4.38079 1.00000 4.38079 1.00000
+ 334 4.41282 1.00000 4.41282 1.00000
+ 335 4.42999 1.00000 4.42999 1.00000
+ 336 4.43568 1.00000 4.43568 1.00000
+ 337 4.44072 1.00000 4.44072 1.00000
+ 338 4.45041 1.00000 4.45041 1.00000
+ 339 4.46105 1.00000 4.46105 1.00000
+ 340 4.46721 1.00000 4.46721 1.00000
+ 341 4.48458 1.00000 4.48458 1.00000
+ 342 4.52018 1.00000 4.52018 1.00000
+ 343 4.53132 1.00000 4.53132 1.00000
+ 344 4.55109 1.00000 4.55109 1.00000
+ 345 4.55848 1.00000 4.55848 1.00000
+ 346 4.57705 1.00000 4.57705 1.00000
+ 347 4.58622 1.00000 4.58622 1.00000
+ 348 4.62036 1.00000 4.62036 1.00000
+ 349 4.68864 1.00000 4.68864 1.00000
+ 350 4.70599 1.00000 4.70599 1.00000
+ 351 4.70931 1.00000 4.70931 1.00000
+ 352 4.71033 1.00000 4.71033 1.00000
+ 353 4.73426 1.00000 4.73426 1.00000
+ 354 4.74930 1.00000 4.74930 1.00000
+ 355 4.79340 1.00000 4.79340 1.00000
+ 356 4.81548 1.00000 4.81548 1.00000
+ 357 4.81727 1.00000 4.81727 1.00000
+ 358 4.81886 1.00000 4.81886 1.00000
+ 359 4.82928 1.00000 4.82928 1.00000
+ 360 4.85635 1.00000 4.85635 1.00000
+ 361 4.87978 1.00000 4.87978 1.00000
+ 362 4.88773 1.00000 4.88773 1.00000
+ 363 4.92879 1.00000 4.92879 1.00000
+ 364 4.94754 1.00000 4.94754 1.00000
+ 365 4.95963 1.00000 4.95963 1.00000
+ 366 4.96515 1.00000 4.96515 1.00000
+ 367 4.97639 1.00000 4.97639 1.00000
+ 368 4.97902 1.00000 4.97902 1.00000
+ 369 4.98981 1.00000 4.98981 1.00000
+ 370 5.07609 1.00000 5.07609 1.00000
+ 371 5.08326 1.00000 5.08326 1.00000
+ 372 5.10222 1.00000 5.10222 1.00000
+ 373 5.14991 1.00000 5.14991 1.00000
+ 374 5.21789 1.00000 5.21789 1.00000
+ 375 5.21984 1.00000 5.21984 1.00000
+ 376 5.24842 1.00000 5.24842 1.00000
+ 377 5.25601 1.00000 5.25601 1.00000
+ 378 5.26085 1.00000 5.26085 1.00000
+ 379 5.37789 1.00000 5.37789 1.00000
+ 380 5.45131 1.00000 5.45131 1.00000
+ 381 5.45273 1.00000 5.45273 1.00000
+ 382 5.47866 1.00000 5.47866 1.00000
+ 383 5.50019 1.00000 5.50019 1.00000
+ 384 6.46508 1.00000 6.46508 1.00000
+ 385 9.32355 0.49512 9.32355 0.49512
+ 386 9.94662 0.00193 9.94662 0.00193
+ 387 9.95033 0.00186 9.95033 0.00186
+ 388 10.00304 0.00110 10.00304 0.00110
+ 389 11.90242 0.00000 11.90242 0.00000
+ 390 12.02383 0.00000 12.02383 0.00000
+ 391 12.41772 0.00000 12.41772 0.00000
+ 392 12.43676 0.00000 12.43676 0.00000
+ 393 12.47740 0.00000 12.47740 0.00000
+ 394 12.58134 0.00000 12.58134 0.00000
+ 395 12.73065 0.00000 12.73065 0.00000
+ 396 12.73960 0.00000 12.73960 0.00000
+ 397 12.74783 0.00000 12.74783 0.00000
+ 398 12.95666 0.00000 12.95666 0.00000
+ 399 13.02724 0.00000 13.02724 0.00000
+ 400 13.05258 0.00000 13.05258 0.00000
+ 401 13.31252 0.00000 13.31252 0.00000
+ 402 13.33706 0.00000 13.33706 0.00000
+ 403 13.64018 0.00000 13.64018 0.00000
+ 404 13.64116 0.00000 13.64116 0.00000
+ 405 13.77113 0.00000 13.77113 0.00000
+ 406 13.98084 0.00000 13.98084 0.00000
+ 407 14.02165 0.00000 14.02165 0.00000
+ 408 14.05985 0.00000 14.05985 0.00000
+ 409 14.08617 0.00000 14.08617 0.00000
+ 410 14.16430 0.00000 14.16430 0.00000
+ 411 14.19656 0.00000 14.19656 0.00000
+ 412 14.27842 0.00000 14.27842 0.00000
+ 413 14.42834 0.00000 14.42834 0.00000
+ 414 14.61409 0.00000 14.61409 0.00000
+ 415 14.64045 0.00000 14.64045 0.00000
+ 416 14.69506 0.00000 14.69506 0.00000
+ 417 14.71533 0.00000 14.71533 0.00000
+ 418 14.88283 0.00000 14.88283 0.00000
+ 419 14.89955 0.00000 14.89955 0.00000
+ 420 15.02410 0.00000 15.02410 0.00000
+ 421 15.15476 0.00000 15.15476 0.00000
+ 422 15.17848 0.00000 15.17848 0.00000
+ 423 15.21903 0.00000 15.21903 0.00000
+ 424 15.33505 0.00000 15.33505 0.00000
+ 425 15.36180 0.00000 15.36180 0.00000
+ 426 15.39511 0.00000 15.39511 0.00000
+ 427 15.40778 0.00000 15.40778 0.00000
+ 428 15.44233 0.00000 15.44233 0.00000
+ 429 15.44324 0.00000 15.44324 0.00000
+ 430 15.62286 0.00000 15.62286 0.00000
+ 431 15.63834 0.00000 15.63834 0.00000
+ 432 15.66558 0.00000 15.66558 0.00000
+ 433 15.68497 0.00000 15.68497 0.00000
+ 434 15.72485 0.00000 15.72485 0.00000
+ 435 15.72543 0.00000 15.72543 0.00000
+ 436 15.95391 0.00000 15.95391 0.00000
+ 437 16.04207 0.00000 16.04207 0.00000
+ 438 16.23307 0.00000 16.23307 0.00000
+ 439 16.26398 0.00000 16.26398 0.00000
+ 440 16.39627 0.00000 16.39627 0.00000
+ 441 16.40894 0.00000 16.40894 0.00000
+ 442 16.41871 0.00000 16.41871 0.00000
+ 443 16.43671 0.00000 16.43671 0.00000
+ 444 16.46650 0.00000 16.46650 0.00000
+ 445 16.48063 0.00000 16.48063 0.00000
+ 446 16.50392 0.00000 16.50392 0.00000
+ 447 16.57110 0.00000 16.57110 0.00000
+ 448 16.59326 0.00000 16.59326 0.00000
+ 449 16.83393 0.00000 16.83393 0.00000
+ 450 16.86912 0.00000 16.86912 0.00000
+ 451 16.88551 0.00000 16.88551 0.00000
+ 452 16.92959 0.00000 16.92959 0.00000
+ 453 17.04898 0.00000 17.04898 0.00000
+ 454 17.06376 0.00000 17.06376 0.00000
+ 455 17.09020 0.00000 17.09020 0.00000
+ 456 17.09516 0.00000 17.09516 0.00000
+ 457 17.09886 0.00000 17.09886 0.00000
+ 458 17.18650 0.00000 17.18650 0.00000
+ 459 17.21556 0.00000 17.21556 0.00000
+ 460 17.25348 0.00000 17.25348 0.00000
+ 461 17.34033 0.00000 17.34033 0.00000
+ 462 17.37387 0.00000 17.37387 0.00000
+ 463 17.41219 0.00000 17.41219 0.00000
+ 464 17.50333 0.00000 17.50333 0.00000
+ 465 17.61974 0.00000 17.61974 0.00000
+ 466 17.88097 0.00000 17.88097 0.00000
+
+Fermi level: 9.32160
+
+Gap: 2.858 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.17825 -0.18320 -0.12877
+ 1 Mg -0.01116 -0.01674 0.00984
+ 2 Mg 0.04652 -0.01696 -0.28324
+ 3 Mg -0.05705 0.17316 -0.22995
+ 4 Mg 0.01116 0.01674 -0.00984
+ 5 Mg 0.04632 -0.01954 -0.09802
+ 6 Mg 0.17825 0.18320 0.12877
+ 7 Mg -0.15437 0.24190 -0.03564
+ 8 Mg 0.09937 0.04417 0.01759
+ 9 Mg 0.05705 -0.17316 0.22995
+ 10 Mg -0.26962 -0.11944 0.07335
+ 11 Mg -0.04652 0.01696 0.28324
+ 12 Mg 0.04739 0.05840 -0.05135
+ 13 Mg -0.22583 0.03570 0.20017
+ 14 Mg 0.04363 -0.07569 0.05586
+ 15 Mg -0.16103 -0.23787 0.01275
+ 16 Mg 0.01366 -0.26568 0.11332
+ 17 Mg -0.02894 0.14818 0.24315
+ 18 Mg -0.00151 -0.06932 -0.02396
+ 19 Mg -0.15138 0.18506 0.15972
+ 20 Mg -0.04456 -0.01572 -0.08553
+ 21 Mg -0.00452 0.03841 0.05629
+ 22 Mg 0.08102 -0.03669 -0.01955
+ 23 Mg 0.25351 0.06768 0.11761
+ 24 Mg 0.04272 -0.08409 0.05164
+ 25 Mg -0.03913 -0.04579 -0.03219
+ 26 Mg -0.01797 0.01181 0.00625
+ 27 Mg 0.15138 -0.18506 -0.15972
+ 28 Mg 0.00151 0.06932 0.02396
+ 29 Mg -0.01366 0.26568 -0.11332
+ 30 Mg 0.16103 0.23787 -0.01275
+ 31 Mg -0.04363 0.07569 -0.05586
+ 32 Mg 0.20580 -0.14801 0.14784
+ 33 Mg 0.03913 0.04579 0.03219
+ 34 Mg -0.04272 0.08409 -0.05164
+ 35 Mg -0.08102 0.03669 0.01955
+ 36 Mg 0.00452 -0.03841 -0.05629
+ 37 Mg 0.04456 0.01572 0.08553
+ 38 Mg -0.09937 -0.04417 -0.01759
+ 39 Mg 0.15437 -0.24190 0.03564
+ 40 Mg 0.01797 -0.01181 -0.00625
+ 41 Mg -0.04632 0.01954 0.09802
+ 42 Mg 0.22583 -0.03570 -0.20017
+ 43 Mg -0.04739 -0.05840 0.05135
+ 44 Mg -0.20580 0.14801 -0.14784
+ 45 Mg 0.26962 0.11944 -0.07335
+ 46 Mg 0.02894 -0.14818 -0.24315
+ 47 Mg -0.25351 -0.06768 -0.11761
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.04170 -0.05545 0.00807
+ 50 O 1.11731 0.75290 0.22095
+ 51 O -0.24013 0.03338 -0.12572
+ 52 O -0.05584 -0.03290 0.02163
+ 53 O 0.02864 0.00484 -0.01581
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O 0.17419 -0.20328 -0.07322
+ 56 O 0.05584 0.03290 -0.02163
+ 57 O -0.01370 0.00871 0.07842
+ 58 O 0.24933 0.04214 -0.13764
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O 0.09619 0.24898 -0.07604
+ 61 O -1.11731 -0.75290 -0.22095
+ 62 O -0.06958 -0.02278 -0.03245
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.04170 0.05545 -0.00807
+ 65 O -0.06116 -0.01034 0.03376
+ 66 O -0.09619 -0.24898 0.07604
+ 67 O -0.54238 1.01946 -0.67033
+ 68 O -0.05589 0.03356 -0.03039
+ 69 O 0.24013 -0.03338 0.12572
+ 70 O -0.00795 -0.00134 0.00439
+ 71 O -0.17419 0.20328 0.07322
+ 72 O 0.09135 0.17196 0.21813
+ 73 O 0.00573 -0.04203 0.05808
+ 74 O -0.02864 -0.00484 0.01581
+ 75 O 0.00011 0.06252 -0.03115
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.05417 0.01431 0.03911
+ 78 O -0.00573 0.04203 -0.05808
+ 79 O -0.09135 -0.17196 -0.21813
+ 80 O -0.24933 -0.04214 0.13764
+ 81 O -0.00749 -0.07524 0.26242
+ 82 O 0.00000 -0.00000 -0.00000
+ 83 O 0.56659 -0.46827 -1.15054
+ 84 O 0.05589 -0.03356 0.03039
+ 85 O 0.54238 -1.01946 0.67033
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O 0.06116 0.01034 -0.03376
+ 88 O -0.56659 0.46827 1.15054
+ 89 O 0.06958 0.02278 0.03245
+ 90 O -0.00000 0.00000 -0.00000
+ 91 O 0.00795 0.00134 -0.00439
+ 92 O 0.05417 -0.01431 -0.03911
+ 93 O 0.01370 -0.00871 -0.07842
+ 94 O -0.00011 -0.06252 0.03115
+ 95 O 0.00749 0.07524 -0.26242
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggO OMgMO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297079 0.133104 7.810772 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577405 -2.176491 7.115959 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157864 5.240026 7.812300 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435515 2.904681 7.097228 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858680 0.142868 7.828058 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.717401 0.576742 6.400487 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578354 -2.166727 7.133245 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.011580 -1.728701 5.703180 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.575126 -1.302312 4.271445 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.001935 5.229812 7.846790 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.592818 5.667712 6.416462 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.720413 2.894467 7.131718 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.866738 3.330596 5.702571 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.858360 3.768825 4.275100 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.439376 0.576929 6.406810 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856297 0.998808 4.989139 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.729327 1.434434 3.560124 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.167077 -1.729153 5.704135 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578520 -1.291866 4.275236 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.012556 -0.856190 2.847304 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.585342 5.668040 6.418622 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.111735 6.196423 5.211112 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.592361 6.543343 3.560439 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.311536 3.332446 5.701282 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.829103 3.568709 4.405968 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.081273 4.060555 2.800896 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016685 1.014730 4.980569 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.450007 1.437225 3.557275 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858931 1.872901 2.129343 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.166778 -0.853399 2.844455 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.581153 -0.417773 1.415440 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001926 0.004106 -0.002231 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.172728 6.104489 4.990105 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.799998 6.688596 3.603683 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.110378 7.180442 1.998611 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.311086 4.205808 2.844140 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.830460 4.552728 1.193467 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.866617 5.081112 -0.014043 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.012577 1.883347 2.133134 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.449031 2.309736 0.701399 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733118 -0.433695 1.424010 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.154852 0.004293 0.004092 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.172717 6.980327 2.129479 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.585464 7.418555 0.702008 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.858349 4.644662 1.414474 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.311544 5.081440 -0.011883 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.582726 2.310188 0.700444 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.719542 7.416705 0.703297 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.293558 -0.152037 4.624281 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.315631 7.709129 3.916848 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.416150 4.941939 4.615373 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.149720 2.619259 3.914481 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.852894 -0.144165 4.621958 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.843879 7.680813 3.906731 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.881357 8.129892 2.490098 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.292382 8.564942 1.071051 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.700575 4.941867 4.615509 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.009147 2.636725 3.907491 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.715446 3.040022 2.487731 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.149611 3.489680 1.069879 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.856107 0.733072 1.780298 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.873659 1.161860 0.356496 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.709578 8.112426 2.497088 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.868478 8.587271 1.056124 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.717516 6.388730 8.175783 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.697425 5.807212 1.789206 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015310 6.246090 0.355936 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.562604 3.068338 2.497848 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.008237 3.503706 1.087708 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.583307 1.310664 8.189261 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.290345 0.725201 1.782621 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716413 1.167907 0.360132 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.439986 6.385267 8.188020 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.291594 6.823829 6.754757 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.710488 7.245445 5.316871 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.419300 5.807284 1.789070 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.857918 6.239144 0.378522 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.568472 1.301723 8.164994 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.157385 1.745763 6.768235 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.587203 2.161880 5.348455 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.436208 -0.580825 6.048083 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.868979 6.832770 6.779024 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.430885 7.259471 5.334700 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296585 4.503061 6.048643 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.002535 1.749226 6.755997 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.573657 2.184209 5.333527 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721038 -0.586872 6.044447 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.860807 4.510007 6.026057 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:57:50 70.295795 -3.18 -0.0000
+iter: 2 17:57:54 70.296035 -4.38 -3.38 +0.0000
+iter: 3 17:57:59 70.299032c -4.80 -3.41 +0.0000
+iter: 4 17:58:03 70.299122c -5.42 -3.63 +0.0000
+iter: 5 17:58:08 70.299521c -5.39 -3.67 +0.0000
+iter: 6 17:58:12 70.299592c -6.21 -4.05c +0.0000
+iter: 7 17:58:17 70.299564c -6.34 -4.34c +0.0000
+iter: 8 17:58:22 70.299578c -7.16 -4.43c +0.0000
+iter: 9 17:58:26 70.299571c -7.49c -4.68c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.454788, -3.712882, -0.313020) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1196.129320
+Potential: +1763.013798
+External: +0.000000
+XC: -508.025263
+Entropy (-ST): -0.141536
+Local: +11.511123
+SIC: +0.000000
+--------------------------
+Free energy: +70.228803
+Extrapolated: +70.299571
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -69.18374 1.00000 -69.18374 1.00000
+ 1 -67.09006 1.00000 -67.09006 1.00000
+ 2 -67.08976 1.00000 -67.08976 1.00000
+ 3 -67.08974 1.00000 -67.08974 1.00000
+ 4 -67.08913 1.00000 -67.08913 1.00000
+ 5 -67.08806 1.00000 -67.08806 1.00000
+ 6 -67.08765 1.00000 -67.08765 1.00000
+ 7 -66.73200 1.00000 -66.73200 1.00000
+ 8 -66.72971 1.00000 -66.72971 1.00000
+ 9 -66.72941 1.00000 -66.72941 1.00000
+ 10 -66.72886 1.00000 -66.72886 1.00000
+ 11 -66.72785 1.00000 -66.72785 1.00000
+ 12 -66.72769 1.00000 -66.72769 1.00000
+ 13 -66.72750 1.00000 -66.72750 1.00000
+ 14 -66.72694 1.00000 -66.72694 1.00000
+ 15 -66.72603 1.00000 -66.72603 1.00000
+ 16 -66.72574 1.00000 -66.72574 1.00000
+ 17 -66.72509 1.00000 -66.72509 1.00000
+ 18 -66.72502 1.00000 -66.72502 1.00000
+ 19 -66.70821 1.00000 -66.70821 1.00000
+ 20 -66.70697 1.00000 -66.70697 1.00000
+ 21 -66.70616 1.00000 -66.70616 1.00000
+ 22 -66.70568 1.00000 -66.70568 1.00000
+ 23 -66.70110 1.00000 -66.70110 1.00000
+ 24 -66.70010 1.00000 -66.70010 1.00000
+ 25 -66.69916 1.00000 -66.69916 1.00000
+ 26 -66.69862 1.00000 -66.69862 1.00000
+ 27 -66.69678 1.00000 -66.69678 1.00000
+ 28 -66.69653 1.00000 -66.69653 1.00000
+ 29 -66.69603 1.00000 -66.69603 1.00000
+ 30 -66.69603 1.00000 -66.69603 1.00000
+ 31 -66.64801 1.00000 -66.64801 1.00000
+ 32 -66.64760 1.00000 -66.64760 1.00000
+ 33 -66.64712 1.00000 -66.64712 1.00000
+ 34 -66.64706 1.00000 -66.64706 1.00000
+ 35 -66.63441 1.00000 -66.63441 1.00000
+ 36 -66.63423 1.00000 -66.63423 1.00000
+ 37 -66.62396 1.00000 -66.62396 1.00000
+ 38 -66.62374 1.00000 -66.62374 1.00000
+ 39 -66.58796 1.00000 -66.58796 1.00000
+ 40 -66.58777 1.00000 -66.58777 1.00000
+ 41 -66.57906 1.00000 -66.57906 1.00000
+ 42 -66.57813 1.00000 -66.57813 1.00000
+ 43 -66.57727 1.00000 -66.57727 1.00000
+ 44 -66.57692 1.00000 -66.57692 1.00000
+ 45 -66.56616 1.00000 -66.56616 1.00000
+ 46 -66.56595 1.00000 -66.56595 1.00000
+ 47 -66.56544 1.00000 -66.56544 1.00000
+ 48 -66.56542 1.00000 -66.56542 1.00000
+ 49 -35.93586 1.00000 -35.93586 1.00000
+ 50 -35.93496 1.00000 -35.93496 1.00000
+ 51 -35.93312 1.00000 -35.93312 1.00000
+ 52 -33.91371 1.00000 -33.91371 1.00000
+ 53 -33.90633 1.00000 -33.90633 1.00000
+ 54 -33.90579 1.00000 -33.90579 1.00000
+ 55 -33.90121 1.00000 -33.90121 1.00000
+ 56 -33.90104 1.00000 -33.90104 1.00000
+ 57 -33.90020 1.00000 -33.90020 1.00000
+ 58 -33.79613 1.00000 -33.79613 1.00000
+ 59 -33.79556 1.00000 -33.79556 1.00000
+ 60 -33.79500 1.00000 -33.79500 1.00000
+ 61 -33.79125 1.00000 -33.79125 1.00000
+ 62 -33.79094 1.00000 -33.79094 1.00000
+ 63 -33.79060 1.00000 -33.79060 1.00000
+ 64 -33.79043 1.00000 -33.79043 1.00000
+ 65 -33.78932 1.00000 -33.78932 1.00000
+ 66 -33.78793 1.00000 -33.78793 1.00000
+ 67 -33.78613 1.00000 -33.78613 1.00000
+ 68 -33.78528 1.00000 -33.78528 1.00000
+ 69 -33.78428 1.00000 -33.78428 1.00000
+ 70 -33.51212 1.00000 -33.51212 1.00000
+ 71 -33.49772 1.00000 -33.49772 1.00000
+ 72 -33.49645 1.00000 -33.49645 1.00000
+ 73 -33.49237 1.00000 -33.49237 1.00000
+ 74 -33.49180 1.00000 -33.49180 1.00000
+ 75 -33.49054 1.00000 -33.49054 1.00000
+ 76 -33.48914 1.00000 -33.48914 1.00000
+ 77 -33.48895 1.00000 -33.48895 1.00000
+ 78 -33.48482 1.00000 -33.48482 1.00000
+ 79 -33.48479 1.00000 -33.48479 1.00000
+ 80 -33.48231 1.00000 -33.48231 1.00000
+ 81 -33.48163 1.00000 -33.48163 1.00000
+ 82 -33.48135 1.00000 -33.48135 1.00000
+ 83 -33.47959 1.00000 -33.47959 1.00000
+ 84 -33.47419 1.00000 -33.47419 1.00000
+ 85 -33.47082 1.00000 -33.47082 1.00000
+ 86 -33.47047 1.00000 -33.47047 1.00000
+ 87 -33.46992 1.00000 -33.46992 1.00000
+ 88 -33.46902 1.00000 -33.46902 1.00000
+ 89 -33.46811 1.00000 -33.46811 1.00000
+ 90 -33.46702 1.00000 -33.46702 1.00000
+ 91 -33.46602 1.00000 -33.46602 1.00000
+ 92 -33.46577 1.00000 -33.46577 1.00000
+ 93 -33.46435 1.00000 -33.46435 1.00000
+ 94 -33.46357 1.00000 -33.46357 1.00000
+ 95 -33.46078 1.00000 -33.46078 1.00000
+ 96 -33.46076 1.00000 -33.46076 1.00000
+ 97 -33.46076 1.00000 -33.46076 1.00000
+ 98 -33.46006 1.00000 -33.46006 1.00000
+ 99 -33.45935 1.00000 -33.45935 1.00000
+ 100 -33.45766 1.00000 -33.45766 1.00000
+ 101 -33.45725 1.00000 -33.45725 1.00000
+ 102 -33.45606 1.00000 -33.45606 1.00000
+ 103 -33.45509 1.00000 -33.45509 1.00000
+ 104 -33.45381 1.00000 -33.45381 1.00000
+ 105 -33.45370 1.00000 -33.45370 1.00000
+ 106 -33.45342 1.00000 -33.45342 1.00000
+ 107 -33.45315 1.00000 -33.45315 1.00000
+ 108 -33.45188 1.00000 -33.45188 1.00000
+ 109 -33.45147 1.00000 -33.45147 1.00000
+ 110 -33.44993 1.00000 -33.44993 1.00000
+ 111 -33.44920 1.00000 -33.44920 1.00000
+ 112 -33.44792 1.00000 -33.44792 1.00000
+ 113 -33.44776 1.00000 -33.44776 1.00000
+ 114 -33.44504 1.00000 -33.44504 1.00000
+ 115 -33.44398 1.00000 -33.44398 1.00000
+ 116 -33.44336 1.00000 -33.44336 1.00000
+ 117 -33.44304 1.00000 -33.44304 1.00000
+ 118 -33.44279 1.00000 -33.44279 1.00000
+ 119 -33.44150 1.00000 -33.44150 1.00000
+ 120 -33.44103 1.00000 -33.44103 1.00000
+ 121 -33.44012 1.00000 -33.44012 1.00000
+ 122 -33.43868 1.00000 -33.43868 1.00000
+ 123 -33.43647 1.00000 -33.43647 1.00000
+ 124 -33.43348 1.00000 -33.43348 1.00000
+ 125 -33.43238 1.00000 -33.43238 1.00000
+ 126 -33.43226 1.00000 -33.43226 1.00000
+ 127 -33.43129 1.00000 -33.43129 1.00000
+ 128 -33.42933 1.00000 -33.42933 1.00000
+ 129 -33.42789 1.00000 -33.42789 1.00000
+ 130 -33.42618 1.00000 -33.42618 1.00000
+ 131 -33.42549 1.00000 -33.42549 1.00000
+ 132 -33.42493 1.00000 -33.42493 1.00000
+ 133 -33.42444 1.00000 -33.42444 1.00000
+ 134 -33.42270 1.00000 -33.42270 1.00000
+ 135 -33.41873 1.00000 -33.41873 1.00000
+ 136 -33.41871 1.00000 -33.41871 1.00000
+ 137 -33.41858 1.00000 -33.41858 1.00000
+ 138 -33.41715 1.00000 -33.41715 1.00000
+ 139 -33.41663 1.00000 -33.41663 1.00000
+ 140 -33.41491 1.00000 -33.41491 1.00000
+ 141 -33.41478 1.00000 -33.41478 1.00000
+ 142 -33.38165 1.00000 -33.38165 1.00000
+ 143 -33.38144 1.00000 -33.38144 1.00000
+ 144 -33.38068 1.00000 -33.38068 1.00000
+ 145 -33.38036 1.00000 -33.38036 1.00000
+ 146 -33.38025 1.00000 -33.38025 1.00000
+ 147 -33.37952 1.00000 -33.37952 1.00000
+ 148 -33.37921 1.00000 -33.37921 1.00000
+ 149 -33.37899 1.00000 -33.37899 1.00000
+ 150 -33.37868 1.00000 -33.37868 1.00000
+ 151 -33.37734 1.00000 -33.37734 1.00000
+ 152 -33.37679 1.00000 -33.37679 1.00000
+ 153 -33.37648 1.00000 -33.37648 1.00000
+ 154 -33.37062 1.00000 -33.37062 1.00000
+ 155 -33.36762 1.00000 -33.36762 1.00000
+ 156 -33.36651 1.00000 -33.36651 1.00000
+ 157 -33.36644 1.00000 -33.36644 1.00000
+ 158 -33.36602 1.00000 -33.36602 1.00000
+ 159 -33.36537 1.00000 -33.36537 1.00000
+ 160 -33.35949 1.00000 -33.35949 1.00000
+ 161 -33.35777 1.00000 -33.35777 1.00000
+ 162 -33.35625 1.00000 -33.35625 1.00000
+ 163 -33.35600 1.00000 -33.35600 1.00000
+ 164 -33.35547 1.00000 -33.35547 1.00000
+ 165 -33.35467 1.00000 -33.35467 1.00000
+ 166 -33.33392 1.00000 -33.33392 1.00000
+ 167 -33.33336 1.00000 -33.33336 1.00000
+ 168 -33.33143 1.00000 -33.33143 1.00000
+ 169 -33.32561 1.00000 -33.32561 1.00000
+ 170 -33.32462 1.00000 -33.32462 1.00000
+ 171 -33.32261 1.00000 -33.32261 1.00000
+ 172 -33.32217 1.00000 -33.32217 1.00000
+ 173 -33.31948 1.00000 -33.31948 1.00000
+ 174 -33.31682 1.00000 -33.31682 1.00000
+ 175 -33.31531 1.00000 -33.31531 1.00000
+ 176 -33.31463 1.00000 -33.31463 1.00000
+ 177 -33.31413 1.00000 -33.31413 1.00000
+ 178 -33.31315 1.00000 -33.31315 1.00000
+ 179 -33.31265 1.00000 -33.31265 1.00000
+ 180 -33.31218 1.00000 -33.31218 1.00000
+ 181 -33.31071 1.00000 -33.31071 1.00000
+ 182 -33.30551 1.00000 -33.30551 1.00000
+ 183 -33.30397 1.00000 -33.30397 1.00000
+ 184 -33.29961 1.00000 -33.29961 1.00000
+ 185 -33.29923 1.00000 -33.29923 1.00000
+ 186 -33.29858 1.00000 -33.29858 1.00000
+ 187 -33.29858 1.00000 -33.29858 1.00000
+ 188 -33.29257 1.00000 -33.29257 1.00000
+ 189 -33.29158 1.00000 -33.29158 1.00000
+ 190 -33.29066 1.00000 -33.29066 1.00000
+ 191 -33.28984 1.00000 -33.28984 1.00000
+ 192 -33.28648 1.00000 -33.28648 1.00000
+ 193 -33.28396 1.00000 -33.28396 1.00000
+ 194 -33.28349 1.00000 -33.28349 1.00000
+ 195 -33.28316 1.00000 -33.28316 1.00000
+ 196 -14.37459 1.00000 -14.37459 1.00000
+ 197 -13.99711 1.00000 -13.99711 1.00000
+ 198 -13.93657 1.00000 -13.93657 1.00000
+ 199 -13.93473 1.00000 -13.93473 1.00000
+ 200 -13.89244 1.00000 -13.89244 1.00000
+ 201 -13.88521 1.00000 -13.88521 1.00000
+ 202 -13.82448 1.00000 -13.82448 1.00000
+ 203 -13.72586 1.00000 -13.72586 1.00000
+ 204 -13.71889 1.00000 -13.71889 1.00000
+ 205 -13.69121 1.00000 -13.69121 1.00000
+ 206 -13.68296 1.00000 -13.68296 1.00000
+ 207 -13.68037 1.00000 -13.68037 1.00000
+ 208 -13.63676 1.00000 -13.63676 1.00000
+ 209 -13.62278 1.00000 -13.62278 1.00000
+ 210 -13.54186 1.00000 -13.54186 1.00000
+ 211 -13.52122 1.00000 -13.52122 1.00000
+ 212 -13.47987 1.00000 -13.47987 1.00000
+ 213 -13.47794 1.00000 -13.47794 1.00000
+ 214 -13.42675 1.00000 -13.42675 1.00000
+ 215 -13.39830 1.00000 -13.39830 1.00000
+ 216 -13.39555 1.00000 -13.39555 1.00000
+ 217 -13.38556 1.00000 -13.38556 1.00000
+ 218 -13.37129 1.00000 -13.37129 1.00000
+ 219 -13.33590 1.00000 -13.33590 1.00000
+ 220 -13.32512 1.00000 -13.32512 1.00000
+ 221 -13.31647 1.00000 -13.31647 1.00000
+ 222 -13.30819 1.00000 -13.30819 1.00000
+ 223 -13.28274 1.00000 -13.28274 1.00000
+ 224 -13.26997 1.00000 -13.26997 1.00000
+ 225 -13.24230 1.00000 -13.24230 1.00000
+ 226 -13.21741 1.00000 -13.21741 1.00000
+ 227 -13.19729 1.00000 -13.19729 1.00000
+ 228 -13.16795 1.00000 -13.16795 1.00000
+ 229 -13.16334 1.00000 -13.16334 1.00000
+ 230 -13.15490 1.00000 -13.15490 1.00000
+ 231 -13.14359 1.00000 -13.14359 1.00000
+ 232 -13.14248 1.00000 -13.14248 1.00000
+ 233 -13.14055 1.00000 -13.14055 1.00000
+ 234 -13.13042 1.00000 -13.13042 1.00000
+ 235 -13.11192 1.00000 -13.11192 1.00000
+ 236 -13.10808 1.00000 -13.10808 1.00000
+ 237 -13.08817 1.00000 -13.08817 1.00000
+ 238 -13.08691 1.00000 -13.08691 1.00000
+ 239 -13.06948 1.00000 -13.06948 1.00000
+ 240 -13.06584 1.00000 -13.06584 1.00000
+ 241 -13.04060 1.00000 -13.04060 1.00000
+ 242 -13.03230 1.00000 -13.03230 1.00000
+ 243 0.40358 1.00000 0.40358 1.00000
+ 244 0.40686 1.00000 0.40686 1.00000
+ 245 0.40728 1.00000 0.40728 1.00000
+ 246 0.49020 1.00000 0.49020 1.00000
+ 247 0.76569 1.00000 0.76569 1.00000
+ 248 0.90471 1.00000 0.90471 1.00000
+ 249 0.90748 1.00000 0.90748 1.00000
+ 250 0.90943 1.00000 0.90943 1.00000
+ 251 1.22756 1.00000 1.22756 1.00000
+ 252 1.23201 1.00000 1.23201 1.00000
+ 253 1.40665 1.00000 1.40665 1.00000
+ 254 1.44745 1.00000 1.44745 1.00000
+ 255 1.45089 1.00000 1.45089 1.00000
+ 256 1.46280 1.00000 1.46280 1.00000
+ 257 1.46898 1.00000 1.46898 1.00000
+ 258 1.47080 1.00000 1.47080 1.00000
+ 259 1.51109 1.00000 1.51109 1.00000
+ 260 1.53097 1.00000 1.53097 1.00000
+ 261 1.54089 1.00000 1.54089 1.00000
+ 262 1.58541 1.00000 1.58541 1.00000
+ 263 1.61684 1.00000 1.61684 1.00000
+ 264 1.64216 1.00000 1.64216 1.00000
+ 265 1.65635 1.00000 1.65635 1.00000
+ 266 1.68138 1.00000 1.68138 1.00000
+ 267 1.70849 1.00000 1.70849 1.00000
+ 268 1.71344 1.00000 1.71344 1.00000
+ 269 1.71913 1.00000 1.71913 1.00000
+ 270 1.75532 1.00000 1.75532 1.00000
+ 271 1.77936 1.00000 1.77936 1.00000
+ 272 1.80193 1.00000 1.80193 1.00000
+ 273 1.82055 1.00000 1.82055 1.00000
+ 274 1.87940 1.00000 1.87940 1.00000
+ 275 1.91012 1.00000 1.91012 1.00000
+ 276 1.94153 1.00000 1.94153 1.00000
+ 277 1.99488 1.00000 1.99488 1.00000
+ 278 2.03589 1.00000 2.03589 1.00000
+ 279 2.12541 1.00000 2.12541 1.00000
+ 280 2.14950 1.00000 2.14950 1.00000
+ 281 2.25859 1.00000 2.25859 1.00000
+ 282 2.27702 1.00000 2.27702 1.00000
+ 283 2.33978 1.00000 2.33978 1.00000
+ 284 2.37707 1.00000 2.37707 1.00000
+ 285 2.39283 1.00000 2.39283 1.00000
+ 286 2.49466 1.00000 2.49466 1.00000
+ 287 2.50431 1.00000 2.50431 1.00000
+ 288 2.51588 1.00000 2.51588 1.00000
+ 289 2.57488 1.00000 2.57488 1.00000
+ 290 2.58206 1.00000 2.58206 1.00000
+ 291 2.61670 1.00000 2.61670 1.00000
+ 292 2.68005 1.00000 2.68005 1.00000
+ 293 2.70036 1.00000 2.70036 1.00000
+ 294 2.72731 1.00000 2.72731 1.00000
+ 295 2.78186 1.00000 2.78186 1.00000
+ 296 2.78605 1.00000 2.78605 1.00000
+ 297 2.82196 1.00000 2.82196 1.00000
+ 298 2.88133 1.00000 2.88133 1.00000
+ 299 2.98107 1.00000 2.98107 1.00000
+ 300 3.03340 1.00000 3.03340 1.00000
+ 301 3.04379 1.00000 3.04379 1.00000
+ 302 3.14523 1.00000 3.14523 1.00000
+ 303 3.17685 1.00000 3.17685 1.00000
+ 304 3.20679 1.00000 3.20679 1.00000
+ 305 3.37737 1.00000 3.37737 1.00000
+ 306 3.37800 1.00000 3.37800 1.00000
+ 307 3.41729 1.00000 3.41729 1.00000
+ 308 3.41913 1.00000 3.41913 1.00000
+ 309 3.57536 1.00000 3.57536 1.00000
+ 310 3.63819 1.00000 3.63819 1.00000
+ 311 3.65421 1.00000 3.65421 1.00000
+ 312 3.73365 1.00000 3.73365 1.00000
+ 313 3.74207 1.00000 3.74207 1.00000
+ 314 4.05050 1.00000 4.05050 1.00000
+ 315 4.08700 1.00000 4.08700 1.00000
+ 316 4.10616 1.00000 4.10616 1.00000
+ 317 4.11883 1.00000 4.11883 1.00000
+ 318 4.13208 1.00000 4.13208 1.00000
+ 319 4.13857 1.00000 4.13857 1.00000
+ 320 4.14083 1.00000 4.14083 1.00000
+ 321 4.14170 1.00000 4.14170 1.00000
+ 322 4.18281 1.00000 4.18281 1.00000
+ 323 4.19521 1.00000 4.19521 1.00000
+ 324 4.22324 1.00000 4.22324 1.00000
+ 325 4.22868 1.00000 4.22868 1.00000
+ 326 4.23087 1.00000 4.23087 1.00000
+ 327 4.28049 1.00000 4.28049 1.00000
+ 328 4.28537 1.00000 4.28537 1.00000
+ 329 4.31783 1.00000 4.31783 1.00000
+ 330 4.32614 1.00000 4.32614 1.00000
+ 331 4.35759 1.00000 4.35759 1.00000
+ 332 4.37439 1.00000 4.37439 1.00000
+ 333 4.37516 1.00000 4.37516 1.00000
+ 334 4.40947 1.00000 4.40947 1.00000
+ 335 4.43184 1.00000 4.43184 1.00000
+ 336 4.43305 1.00000 4.43305 1.00000
+ 337 4.43370 1.00000 4.43370 1.00000
+ 338 4.44279 1.00000 4.44279 1.00000
+ 339 4.45762 1.00000 4.45762 1.00000
+ 340 4.45931 1.00000 4.45931 1.00000
+ 341 4.47548 1.00000 4.47548 1.00000
+ 342 4.52079 1.00000 4.52079 1.00000
+ 343 4.52394 1.00000 4.52394 1.00000
+ 344 4.55280 1.00000 4.55280 1.00000
+ 345 4.55386 1.00000 4.55386 1.00000
+ 346 4.58020 1.00000 4.58020 1.00000
+ 347 4.58661 1.00000 4.58661 1.00000
+ 348 4.62703 1.00000 4.62703 1.00000
+ 349 4.68300 1.00000 4.68300 1.00000
+ 350 4.69978 1.00000 4.69978 1.00000
+ 351 4.70098 1.00000 4.70098 1.00000
+ 352 4.70742 1.00000 4.70742 1.00000
+ 353 4.73846 1.00000 4.73846 1.00000
+ 354 4.74041 1.00000 4.74041 1.00000
+ 355 4.78441 1.00000 4.78441 1.00000
+ 356 4.79488 1.00000 4.79488 1.00000
+ 357 4.80973 1.00000 4.80973 1.00000
+ 358 4.81533 1.00000 4.81533 1.00000
+ 359 4.81854 1.00000 4.81854 1.00000
+ 360 4.84340 1.00000 4.84340 1.00000
+ 361 4.85687 1.00000 4.85687 1.00000
+ 362 4.87177 1.00000 4.87177 1.00000
+ 363 4.91741 1.00000 4.91741 1.00000
+ 364 4.95308 1.00000 4.95308 1.00000
+ 365 4.96227 1.00000 4.96227 1.00000
+ 366 4.96994 1.00000 4.96994 1.00000
+ 367 4.97775 1.00000 4.97775 1.00000
+ 368 4.98145 1.00000 4.98145 1.00000
+ 369 4.98934 1.00000 4.98934 1.00000
+ 370 5.06949 1.00000 5.06949 1.00000
+ 371 5.08025 1.00000 5.08025 1.00000
+ 372 5.10499 1.00000 5.10499 1.00000
+ 373 5.15037 1.00000 5.15037 1.00000
+ 374 5.20917 1.00000 5.20917 1.00000
+ 375 5.21842 1.00000 5.21842 1.00000
+ 376 5.24752 1.00000 5.24752 1.00000
+ 377 5.25096 1.00000 5.25096 1.00000
+ 378 5.25318 1.00000 5.25318 1.00000
+ 379 5.36612 1.00000 5.36612 1.00000
+ 380 5.43809 1.00000 5.43809 1.00000
+ 381 5.43985 1.00000 5.43985 1.00000
+ 382 5.46818 1.00000 5.46818 1.00000
+ 383 5.48653 1.00000 5.48653 1.00000
+ 384 6.57411 1.00000 6.57411 1.00000
+ 385 9.33578 0.49828 9.33578 0.49828
+ 386 10.06510 0.00068 10.06510 0.00068
+ 387 10.06645 0.00067 10.06645 0.00067
+ 388 10.12176 0.00038 10.12176 0.00038
+ 389 11.89080 0.00000 11.89080 0.00000
+ 390 12.03135 0.00000 12.03135 0.00000
+ 391 12.42169 0.00000 12.42169 0.00000
+ 392 12.44116 0.00000 12.44116 0.00000
+ 393 12.47485 0.00000 12.47485 0.00000
+ 394 12.56119 0.00000 12.56119 0.00000
+ 395 12.72561 0.00000 12.72561 0.00000
+ 396 12.73793 0.00000 12.73793 0.00000
+ 397 12.73921 0.00000 12.73921 0.00000
+ 398 12.95312 0.00000 12.95312 0.00000
+ 399 13.02656 0.00000 13.02656 0.00000
+ 400 13.04649 0.00000 13.04649 0.00000
+ 401 13.31883 0.00000 13.31883 0.00000
+ 402 13.32749 0.00000 13.32749 0.00000
+ 403 13.62874 0.00000 13.62874 0.00000
+ 404 13.65202 0.00000 13.65202 0.00000
+ 405 13.77950 0.00000 13.77950 0.00000
+ 406 13.99546 0.00000 13.99546 0.00000
+ 407 14.05322 0.00000 14.05322 0.00000
+ 408 14.06765 0.00000 14.06765 0.00000
+ 409 14.09077 0.00000 14.09077 0.00000
+ 410 14.14116 0.00000 14.14116 0.00000
+ 411 14.17738 0.00000 14.17738 0.00000
+ 412 14.26286 0.00000 14.26286 0.00000
+ 413 14.43035 0.00000 14.43035 0.00000
+ 414 14.60532 0.00000 14.60532 0.00000
+ 415 14.62962 0.00000 14.62962 0.00000
+ 416 14.70490 0.00000 14.70490 0.00000
+ 417 14.71770 0.00000 14.71770 0.00000
+ 418 14.88240 0.00000 14.88240 0.00000
+ 419 14.89034 0.00000 14.89034 0.00000
+ 420 15.01370 0.00000 15.01370 0.00000
+ 421 15.15154 0.00000 15.15154 0.00000
+ 422 15.16138 0.00000 15.16138 0.00000
+ 423 15.23182 0.00000 15.23182 0.00000
+ 424 15.31539 0.00000 15.31539 0.00000
+ 425 15.37305 0.00000 15.37305 0.00000
+ 426 15.38673 0.00000 15.38673 0.00000
+ 427 15.41716 0.00000 15.41716 0.00000
+ 428 15.44108 0.00000 15.44108 0.00000
+ 429 15.44698 0.00000 15.44698 0.00000
+ 430 15.61416 0.00000 15.61416 0.00000
+ 431 15.62024 0.00000 15.62024 0.00000
+ 432 15.66304 0.00000 15.66304 0.00000
+ 433 15.69977 0.00000 15.69977 0.00000
+ 434 15.71676 0.00000 15.71676 0.00000
+ 435 15.75035 0.00000 15.75035 0.00000
+ 436 15.94878 0.00000 15.94878 0.00000
+ 437 16.03073 0.00000 16.03073 0.00000
+ 438 16.25300 0.00000 16.25300 0.00000
+ 439 16.26445 0.00000 16.26445 0.00000
+ 440 16.38837 0.00000 16.38837 0.00000
+ 441 16.40087 0.00000 16.40087 0.00000
+ 442 16.40574 0.00000 16.40574 0.00000
+ 443 16.43182 0.00000 16.43182 0.00000
+ 444 16.47153 0.00000 16.47153 0.00000
+ 445 16.48770 0.00000 16.48770 0.00000
+ 446 16.50790 0.00000 16.50790 0.00000
+ 447 16.54363 0.00000 16.54363 0.00000
+ 448 16.59400 0.00000 16.59400 0.00000
+ 449 16.81804 0.00000 16.81804 0.00000
+ 450 16.86081 0.00000 16.86081 0.00000
+ 451 16.89658 0.00000 16.89658 0.00000
+ 452 16.93000 0.00000 16.93000 0.00000
+ 453 17.02198 0.00000 17.02198 0.00000
+ 454 17.07430 0.00000 17.07430 0.00000
+ 455 17.08327 0.00000 17.08327 0.00000
+ 456 17.08746 0.00000 17.08746 0.00000
+ 457 17.09308 0.00000 17.09308 0.00000
+ 458 17.15248 0.00000 17.15248 0.00000
+ 459 17.20365 0.00000 17.20365 0.00000
+ 460 17.24697 0.00000 17.24697 0.00000
+ 461 17.31114 0.00000 17.31114 0.00000
+ 462 17.35459 0.00000 17.35459 0.00000
+ 463 17.41432 0.00000 17.41432 0.00000
+ 464 17.47680 0.00000 17.47680 0.00000
+ 465 17.61946 0.00000 17.61946 0.00000
+ 466 17.88347 0.00000 17.88347 0.00000
+
+Fermi level: 9.33509
+
+Gap: 2.762 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.12271 -0.13075 -0.09187
+ 1 Mg -0.00735 -0.00393 0.00593
+ 2 Mg 0.02381 -0.01091 -0.20047
+ 3 Mg -0.02979 0.11761 -0.16302
+ 4 Mg 0.00735 0.00393 -0.00593
+ 5 Mg 0.04851 -0.02098 -0.10424
+ 6 Mg 0.12271 0.13075 0.09187
+ 7 Mg -0.11131 0.17095 -0.01963
+ 8 Mg 0.10526 0.04698 0.01936
+ 9 Mg 0.02979 -0.11761 0.16302
+ 10 Mg -0.18528 -0.08371 0.05915
+ 11 Mg -0.02381 0.01091 0.20047
+ 12 Mg 0.06584 0.07388 -0.08508
+ 13 Mg -0.16285 0.02486 0.13303
+ 14 Mg 0.04739 -0.08310 0.06040
+ 15 Mg -0.10972 -0.17554 0.00772
+ 16 Mg 0.00394 -0.18909 0.07890
+ 17 Mg -0.01844 0.10690 0.16979
+ 18 Mg -0.00026 -0.10551 -0.03277
+ 19 Mg -0.10576 0.13912 0.11124
+ 20 Mg -0.06389 -0.00957 -0.11866
+ 21 Mg 0.06853 -0.02618 -0.10362
+ 22 Mg 0.12211 -0.04211 -0.01867
+ 23 Mg 0.17514 0.04454 0.09064
+ 24 Mg -0.04316 0.07497 -0.05522
+ 25 Mg 0.11343 0.05694 0.00316
+ 26 Mg -0.00958 0.00106 0.00341
+ 27 Mg 0.10576 -0.13912 -0.11124
+ 28 Mg 0.00026 0.10551 0.03277
+ 29 Mg -0.00394 0.18909 -0.07890
+ 30 Mg 0.10972 0.17554 -0.00772
+ 31 Mg -0.04739 0.08310 -0.06040
+ 32 Mg 0.14992 -0.09730 0.09671
+ 33 Mg -0.11343 -0.05694 -0.00316
+ 34 Mg 0.04316 -0.07497 0.05522
+ 35 Mg -0.12211 0.04211 0.01867
+ 36 Mg -0.06853 0.02618 0.10362
+ 37 Mg 0.06389 0.00957 0.11866
+ 38 Mg -0.10526 -0.04698 -0.01936
+ 39 Mg 0.11131 -0.17095 0.01963
+ 40 Mg 0.00958 -0.00106 -0.00341
+ 41 Mg -0.04851 0.02098 0.10424
+ 42 Mg 0.16285 -0.02486 -0.13303
+ 43 Mg -0.06584 -0.07388 0.08508
+ 44 Mg -0.14992 0.09730 -0.09671
+ 45 Mg 0.18528 0.08371 -0.05915
+ 46 Mg 0.01844 -0.10690 -0.16979
+ 47 Mg -0.17514 -0.04454 -0.09064
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.04499 -0.05672 0.00642
+ 50 O 1.07180 0.70972 0.20360
+ 51 O -0.16620 0.02018 -0.08127
+ 52 O -0.06165 -0.03111 0.02774
+ 53 O 0.01690 0.00286 -0.00933
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.11838 -0.13719 -0.05519
+ 56 O 0.06165 0.03111 -0.02774
+ 57 O -0.01297 0.00113 0.07942
+ 58 O 0.18557 0.03137 -0.10244
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O 0.07010 0.16905 -0.04887
+ 61 O -1.07180 -0.70972 -0.20360
+ 62 O -0.07197 -0.01549 -0.03253
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.04499 0.05672 -0.00642
+ 65 O -0.05297 -0.00895 0.02924
+ 66 O -0.07010 -0.16905 0.04887
+ 67 O -0.52086 0.98233 -0.64272
+ 68 O -0.06159 0.02902 -0.02845
+ 69 O 0.16620 -0.02018 0.08127
+ 70 O -0.00684 -0.00116 0.00378
+ 71 O -0.11838 0.13719 0.05519
+ 72 O 0.06237 0.12236 0.15044
+ 73 O 0.00012 -0.03941 0.06238
+ 74 O -0.01690 -0.00286 0.00933
+ 75 O 0.00280 0.06479 -0.03280
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.06169 0.01026 0.04035
+ 78 O -0.00012 0.03941 -0.06238
+ 79 O -0.06237 -0.12236 -0.15044
+ 80 O -0.18557 -0.03137 0.10244
+ 81 O -0.01068 -0.05008 0.17892
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.54725 -0.43605 -1.09740
+ 84 O 0.06159 -0.02902 0.02845
+ 85 O 0.52086 -0.98233 0.64272
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O 0.05297 0.00895 -0.02924
+ 88 O -0.54725 0.43605 1.09740
+ 89 O 0.07197 0.01549 0.03253
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O 0.00684 0.00116 -0.00378
+ 92 O 0.06169 -0.01026 -0.04035
+ 93 O 0.01297 -0.00113 -0.07942
+ 94 O -0.00280 -0.06479 0.03280
+ 95 O 0.01068 0.05008 -0.17892
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgMO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMgMO
+ Mg O Mgg MO Mg
+ Mg O MOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.309989 0.116644 7.797181 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578023 -2.176534 7.116547 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.155557 5.241414 7.787770 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438426 2.916915 7.075773 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859297 0.142911 7.827470 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712466 0.573732 6.389609 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.591264 -2.150267 7.146836 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.025858 -1.707490 5.703435 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.564414 -1.296657 4.273685 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.000976 5.217578 7.868245 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.615731 5.659615 6.425259 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718107 2.893078 7.156248 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.862470 3.334983 5.697263 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.837566 3.769533 4.290431 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.444319 0.568103 6.413060 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.844056 0.976457 4.991837 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.731299 1.410477 3.568840 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.167703 -1.714769 5.724507 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578577 -1.297714 4.273549 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.026579 -0.838278 2.859104 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.581250 5.667702 6.411105 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.133088 6.217850 5.258830 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.584719 6.540969 3.559172 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.333354 3.335136 5.712494 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.852859 3.523405 4.435127 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.126030 4.027954 2.789675 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015878 1.014533 4.980767 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.464029 1.419313 3.545475 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858874 1.878749 2.131030 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.168750 -0.829441 2.835739 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.593395 -0.395422 1.412742 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.006868 0.012932 -0.008481 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.192140 6.095045 5.002450 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.844756 6.721198 3.614904 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.134133 7.225746 1.969452 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.303444 4.208182 2.845407 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.851813 4.531301 1.145749 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.862525 5.081449 -0.006527 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.001864 1.877692 2.130894 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.463308 2.288526 0.701144 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733924 -0.433497 1.423812 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.149917 0.007303 0.014970 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.193511 6.979618 2.114148 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.581196 7.414168 0.707316 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.838937 4.654106 1.402129 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.334456 5.089536 -0.020680 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.582100 2.295804 0.680072 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.697723 7.414015 0.692085 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.297070 -0.159094 4.624633 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.424572 7.781042 3.937562 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.393668 4.944882 4.604275 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.142341 2.617319 3.917177 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.849517 -0.143595 4.620094 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.827730 7.662064 3.899362 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.888736 8.131832 2.487402 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.290061 8.563923 1.079560 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.677137 4.945829 4.602570 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.018569 2.659797 3.900742 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.606505 2.968110 2.467017 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.141146 3.488875 1.067325 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.859619 0.740129 1.779946 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.868097 1.160920 0.359566 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.700156 8.089354 2.503837 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.921393 8.686960 0.990796 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.711392 6.390984 8.171136 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.674943 5.804269 1.800304 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014573 6.245965 0.356343 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.546455 3.087087 2.505217 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.016754 3.520596 1.108306 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.584664 1.307604 8.196539 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.286968 0.724630 1.784485 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716088 1.175503 0.358021 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.446399 6.384876 8.192939 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290237 6.826889 6.747478 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.701971 7.228555 5.296273 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.395862 5.803322 1.802009 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.856614 6.232180 0.402752 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.512921 1.257614 8.053471 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.163509 1.743509 6.772882 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.640118 2.062191 5.413783 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.430646 -0.579885 6.045012 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.924529 6.876878 6.890546 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.422421 7.260276 5.337254 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295848 4.503186 6.048236 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.008949 1.749617 6.751078 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.571335 2.185228 5.325019 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721362 -0.594468 6.046558 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.862112 4.516971 6.001827 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:58:34 69.583383 -1.75 +0.0000
+iter: 2 17:58:39 69.598653 -2.90 -2.62 +0.0000
+iter: 3 17:58:43 69.720440c -2.91 -2.66 -0.0000
+iter: 4 17:58:48 69.719381c -4.03 -2.97 -0.0000
+iter: 5 17:58:52 69.706281c -3.65 -2.99 -0.0000
+iter: 6 17:58:57 69.728419c -3.81 -3.07 -0.0000
+iter: 7 17:59:02 69.728272c -4.62 -3.71 -0.0000
+iter: 8 17:59:06 69.728534c -5.41 -3.68 +0.0000
+iter: 9 17:59:11 69.728394c -5.65 -4.04c +0.0000
+iter: 10 17:59:15 69.728567c -5.97 -3.94 -0.0000
+iter: 11 17:59:20 69.728596c -6.31 -4.36c +0.0000
+iter: 12 17:59:25 69.728597c -7.73c -4.66c +0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (-0.513978, -7.450715, -3.212337) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.045430
+Potential: +1761.926455
+External: +0.000000
+XC: -507.942118
+Entropy (-ST): -0.138769
+Local: +10.859074
+SIC: +0.000000
+--------------------------
+Free energy: +69.659212
+Extrapolated: +69.728597
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.71651 1.00000 -68.71651 1.00000
+ 1 -67.11224 1.00000 -67.11224 1.00000
+ 2 -67.11183 1.00000 -67.11183 1.00000
+ 3 -67.11163 1.00000 -67.11163 1.00000
+ 4 -67.11090 1.00000 -67.11090 1.00000
+ 5 -67.11042 1.00000 -67.11042 1.00000
+ 6 -67.10993 1.00000 -67.10993 1.00000
+ 7 -66.81103 1.00000 -66.81103 1.00000
+ 8 -66.81003 1.00000 -66.81003 1.00000
+ 9 -66.80854 1.00000 -66.80854 1.00000
+ 10 -66.80830 1.00000 -66.80830 1.00000
+ 11 -66.80075 1.00000 -66.80075 1.00000
+ 12 -66.80041 1.00000 -66.80041 1.00000
+ 13 -66.79990 1.00000 -66.79990 1.00000
+ 14 -66.79989 1.00000 -66.79989 1.00000
+ 15 -66.78945 1.00000 -66.78945 1.00000
+ 16 -66.78880 1.00000 -66.78880 1.00000
+ 17 -66.78820 1.00000 -66.78820 1.00000
+ 18 -66.78796 1.00000 -66.78796 1.00000
+ 19 -66.75389 1.00000 -66.75389 1.00000
+ 20 -66.75316 1.00000 -66.75316 1.00000
+ 21 -66.75167 1.00000 -66.75167 1.00000
+ 22 -66.75158 1.00000 -66.75158 1.00000
+ 23 -66.72638 1.00000 -66.72638 1.00000
+ 24 -66.72521 1.00000 -66.72521 1.00000
+ 25 -66.72374 1.00000 -66.72374 1.00000
+ 26 -66.72301 1.00000 -66.72301 1.00000
+ 27 -66.70678 1.00000 -66.70678 1.00000
+ 28 -66.70649 1.00000 -66.70649 1.00000
+ 29 -66.70594 1.00000 -66.70594 1.00000
+ 30 -66.70587 1.00000 -66.70587 1.00000
+ 31 -66.63540 1.00000 -66.63540 1.00000
+ 32 -66.63494 1.00000 -66.63494 1.00000
+ 33 -66.63444 1.00000 -66.63444 1.00000
+ 34 -66.63441 1.00000 -66.63441 1.00000
+ 35 -66.62746 1.00000 -66.62746 1.00000
+ 36 -66.62728 1.00000 -66.62728 1.00000
+ 37 -66.59401 1.00000 -66.59401 1.00000
+ 38 -66.59378 1.00000 -66.59378 1.00000
+ 39 -66.55921 1.00000 -66.55921 1.00000
+ 40 -66.55880 1.00000 -66.55880 1.00000
+ 41 -66.55830 1.00000 -66.55830 1.00000
+ 42 -66.55828 1.00000 -66.55828 1.00000
+ 43 -66.44148 1.00000 -66.44148 1.00000
+ 44 -66.44130 1.00000 -66.44130 1.00000
+ 45 -66.38704 1.00000 -66.38704 1.00000
+ 46 -66.38624 1.00000 -66.38624 1.00000
+ 47 -66.38518 1.00000 -66.38518 1.00000
+ 48 -66.38481 1.00000 -66.38481 1.00000
+ 49 -35.46656 1.00000 -35.46656 1.00000
+ 50 -35.46557 1.00000 -35.46557 1.00000
+ 51 -35.46421 1.00000 -35.46421 1.00000
+ 52 -33.91285 1.00000 -33.91285 1.00000
+ 53 -33.90812 1.00000 -33.90812 1.00000
+ 54 -33.90770 1.00000 -33.90770 1.00000
+ 55 -33.90378 1.00000 -33.90378 1.00000
+ 56 -33.90340 1.00000 -33.90340 1.00000
+ 57 -33.90296 1.00000 -33.90296 1.00000
+ 58 -33.82553 1.00000 -33.82553 1.00000
+ 59 -33.82529 1.00000 -33.82529 1.00000
+ 60 -33.82467 1.00000 -33.82467 1.00000
+ 61 -33.82208 1.00000 -33.82208 1.00000
+ 62 -33.82175 1.00000 -33.82175 1.00000
+ 63 -33.82105 1.00000 -33.82105 1.00000
+ 64 -33.82075 1.00000 -33.82075 1.00000
+ 65 -33.82046 1.00000 -33.82046 1.00000
+ 66 -33.81856 1.00000 -33.81856 1.00000
+ 67 -33.81786 1.00000 -33.81786 1.00000
+ 68 -33.81685 1.00000 -33.81685 1.00000
+ 69 -33.81612 1.00000 -33.81612 1.00000
+ 70 -33.59226 1.00000 -33.59226 1.00000
+ 71 -33.57983 1.00000 -33.57983 1.00000
+ 72 -33.57778 1.00000 -33.57778 1.00000
+ 73 -33.56712 1.00000 -33.56712 1.00000
+ 74 -33.56244 1.00000 -33.56244 1.00000
+ 75 -33.56027 1.00000 -33.56027 1.00000
+ 76 -33.55922 1.00000 -33.55922 1.00000
+ 77 -33.55900 1.00000 -33.55900 1.00000
+ 78 -33.55899 1.00000 -33.55899 1.00000
+ 79 -33.55742 1.00000 -33.55742 1.00000
+ 80 -33.55664 1.00000 -33.55664 1.00000
+ 81 -33.55414 1.00000 -33.55414 1.00000
+ 82 -33.55335 1.00000 -33.55335 1.00000
+ 83 -33.54739 1.00000 -33.54739 1.00000
+ 84 -33.53716 1.00000 -33.53716 1.00000
+ 85 -33.53614 1.00000 -33.53614 1.00000
+ 86 -33.53565 1.00000 -33.53565 1.00000
+ 87 -33.53321 1.00000 -33.53321 1.00000
+ 88 -33.53244 1.00000 -33.53244 1.00000
+ 89 -33.53213 1.00000 -33.53213 1.00000
+ 90 -33.53119 1.00000 -33.53119 1.00000
+ 91 -33.53102 1.00000 -33.53102 1.00000
+ 92 -33.52905 1.00000 -33.52905 1.00000
+ 93 -33.52438 1.00000 -33.52438 1.00000
+ 94 -33.52311 1.00000 -33.52311 1.00000
+ 95 -33.52163 1.00000 -33.52163 1.00000
+ 96 -33.52054 1.00000 -33.52054 1.00000
+ 97 -33.52033 1.00000 -33.52033 1.00000
+ 98 -33.51827 1.00000 -33.51827 1.00000
+ 99 -33.51654 1.00000 -33.51654 1.00000
+ 100 -33.51595 1.00000 -33.51595 1.00000
+ 101 -33.51224 1.00000 -33.51224 1.00000
+ 102 -33.51149 1.00000 -33.51149 1.00000
+ 103 -33.50843 1.00000 -33.50843 1.00000
+ 104 -33.50833 1.00000 -33.50833 1.00000
+ 105 -33.50815 1.00000 -33.50815 1.00000
+ 106 -33.50499 1.00000 -33.50499 1.00000
+ 107 -33.50484 1.00000 -33.50484 1.00000
+ 108 -33.50361 1.00000 -33.50361 1.00000
+ 109 -33.50308 1.00000 -33.50308 1.00000
+ 110 -33.50019 1.00000 -33.50019 1.00000
+ 111 -33.49696 1.00000 -33.49696 1.00000
+ 112 -33.49407 1.00000 -33.49407 1.00000
+ 113 -33.49340 1.00000 -33.49340 1.00000
+ 114 -33.49337 1.00000 -33.49337 1.00000
+ 115 -33.49090 1.00000 -33.49090 1.00000
+ 116 -33.47801 1.00000 -33.47801 1.00000
+ 117 -33.47773 1.00000 -33.47773 1.00000
+ 118 -33.47546 1.00000 -33.47546 1.00000
+ 119 -33.47085 1.00000 -33.47085 1.00000
+ 120 -33.46908 1.00000 -33.46908 1.00000
+ 121 -33.46652 1.00000 -33.46652 1.00000
+ 122 -33.46472 1.00000 -33.46472 1.00000
+ 123 -33.46357 1.00000 -33.46357 1.00000
+ 124 -33.46002 1.00000 -33.46002 1.00000
+ 125 -33.45984 1.00000 -33.45984 1.00000
+ 126 -33.45886 1.00000 -33.45886 1.00000
+ 127 -33.45785 1.00000 -33.45785 1.00000
+ 128 -33.45472 1.00000 -33.45472 1.00000
+ 129 -33.45273 1.00000 -33.45273 1.00000
+ 130 -33.45252 1.00000 -33.45252 1.00000
+ 131 -33.44998 1.00000 -33.44998 1.00000
+ 132 -33.44632 1.00000 -33.44632 1.00000
+ 133 -33.44208 1.00000 -33.44208 1.00000
+ 134 -33.43518 1.00000 -33.43518 1.00000
+ 135 -33.43414 1.00000 -33.43414 1.00000
+ 136 -33.43250 1.00000 -33.43250 1.00000
+ 137 -33.43225 1.00000 -33.43225 1.00000
+ 138 -33.42961 1.00000 -33.42961 1.00000
+ 139 -33.42897 1.00000 -33.42897 1.00000
+ 140 -33.42889 1.00000 -33.42889 1.00000
+ 141 -33.42787 1.00000 -33.42787 1.00000
+ 142 -33.37246 1.00000 -33.37246 1.00000
+ 143 -33.37191 1.00000 -33.37191 1.00000
+ 144 -33.37171 1.00000 -33.37171 1.00000
+ 145 -33.37108 1.00000 -33.37108 1.00000
+ 146 -33.37101 1.00000 -33.37101 1.00000
+ 147 -33.37086 1.00000 -33.37086 1.00000
+ 148 -33.36953 1.00000 -33.36953 1.00000
+ 149 -33.36908 1.00000 -33.36908 1.00000
+ 150 -33.36534 1.00000 -33.36534 1.00000
+ 151 -33.36465 1.00000 -33.36465 1.00000
+ 152 -33.36465 1.00000 -33.36465 1.00000
+ 153 -33.36403 1.00000 -33.36403 1.00000
+ 154 -33.36396 1.00000 -33.36396 1.00000
+ 155 -33.36359 1.00000 -33.36359 1.00000
+ 156 -33.36294 1.00000 -33.36294 1.00000
+ 157 -33.36241 1.00000 -33.36241 1.00000
+ 158 -33.35646 1.00000 -33.35646 1.00000
+ 159 -33.35576 1.00000 -33.35576 1.00000
+ 160 -33.33245 1.00000 -33.33245 1.00000
+ 161 -33.33178 1.00000 -33.33178 1.00000
+ 162 -33.32942 1.00000 -33.32942 1.00000
+ 163 -33.32929 1.00000 -33.32929 1.00000
+ 164 -33.32292 1.00000 -33.32292 1.00000
+ 165 -33.32223 1.00000 -33.32223 1.00000
+ 166 -33.29788 1.00000 -33.29788 1.00000
+ 167 -33.29678 1.00000 -33.29678 1.00000
+ 168 -33.29590 1.00000 -33.29590 1.00000
+ 169 -33.29580 1.00000 -33.29580 1.00000
+ 170 -33.29348 1.00000 -33.29348 1.00000
+ 171 -33.29331 1.00000 -33.29331 1.00000
+ 172 -33.29272 1.00000 -33.29272 1.00000
+ 173 -33.29254 1.00000 -33.29254 1.00000
+ 174 -33.29247 1.00000 -33.29247 1.00000
+ 175 -33.29229 1.00000 -33.29229 1.00000
+ 176 -33.29194 1.00000 -33.29194 1.00000
+ 177 -33.29178 1.00000 -33.29178 1.00000
+ 178 -33.17806 1.00000 -33.17806 1.00000
+ 179 -33.17789 1.00000 -33.17789 1.00000
+ 180 -33.17628 1.00000 -33.17628 1.00000
+ 181 -33.17611 1.00000 -33.17611 1.00000
+ 182 -33.17595 1.00000 -33.17595 1.00000
+ 183 -33.17547 1.00000 -33.17547 1.00000
+ 184 -33.13666 1.00000 -33.13666 1.00000
+ 185 -33.13507 1.00000 -33.13507 1.00000
+ 186 -33.12530 1.00000 -33.12530 1.00000
+ 187 -33.12299 1.00000 -33.12299 1.00000
+ 188 -33.12274 1.00000 -33.12274 1.00000
+ 189 -33.12194 1.00000 -33.12194 1.00000
+ 190 -33.12061 1.00000 -33.12061 1.00000
+ 191 -33.12036 1.00000 -33.12036 1.00000
+ 192 -33.11994 1.00000 -33.11994 1.00000
+ 193 -33.11922 1.00000 -33.11922 1.00000
+ 194 -33.10881 1.00000 -33.10881 1.00000
+ 195 -33.10865 1.00000 -33.10865 1.00000
+ 196 -14.36445 1.00000 -14.36445 1.00000
+ 197 -13.91478 1.00000 -13.91478 1.00000
+ 198 -13.91402 1.00000 -13.91402 1.00000
+ 199 -13.86786 1.00000 -13.86786 1.00000
+ 200 -13.84582 1.00000 -13.84582 1.00000
+ 201 -13.83521 1.00000 -13.83521 1.00000
+ 202 -13.83308 1.00000 -13.83308 1.00000
+ 203 -13.79572 1.00000 -13.79572 1.00000
+ 204 -13.76156 1.00000 -13.76156 1.00000
+ 205 -13.73364 1.00000 -13.73364 1.00000
+ 206 -13.71683 1.00000 -13.71683 1.00000
+ 207 -13.67482 1.00000 -13.67482 1.00000
+ 208 -13.59375 1.00000 -13.59375 1.00000
+ 209 -13.58057 1.00000 -13.58057 1.00000
+ 210 -13.56172 1.00000 -13.56172 1.00000
+ 211 -13.55617 1.00000 -13.55617 1.00000
+ 212 -13.51528 1.00000 -13.51528 1.00000
+ 213 -13.45243 1.00000 -13.45243 1.00000
+ 214 -13.44978 1.00000 -13.44978 1.00000
+ 215 -13.38795 1.00000 -13.38795 1.00000
+ 216 -13.36405 1.00000 -13.36405 1.00000
+ 217 -13.35363 1.00000 -13.35363 1.00000
+ 218 -13.33885 1.00000 -13.33885 1.00000
+ 219 -13.33863 1.00000 -13.33863 1.00000
+ 220 -13.32684 1.00000 -13.32684 1.00000
+ 221 -13.32005 1.00000 -13.32005 1.00000
+ 222 -13.31179 1.00000 -13.31179 1.00000
+ 223 -13.30023 1.00000 -13.30023 1.00000
+ 224 -13.29121 1.00000 -13.29121 1.00000
+ 225 -13.26220 1.00000 -13.26220 1.00000
+ 226 -13.24031 1.00000 -13.24031 1.00000
+ 227 -13.21793 1.00000 -13.21793 1.00000
+ 228 -13.20218 1.00000 -13.20218 1.00000
+ 229 -13.18879 1.00000 -13.18879 1.00000
+ 230 -13.17701 1.00000 -13.17701 1.00000
+ 231 -13.17597 1.00000 -13.17597 1.00000
+ 232 -13.14762 1.00000 -13.14762 1.00000
+ 233 -13.14256 1.00000 -13.14256 1.00000
+ 234 -13.13261 1.00000 -13.13261 1.00000
+ 235 -13.12283 1.00000 -13.12283 1.00000
+ 236 -13.11490 1.00000 -13.11490 1.00000
+ 237 -13.10517 1.00000 -13.10517 1.00000
+ 238 -13.10087 1.00000 -13.10087 1.00000
+ 239 -13.05215 1.00000 -13.05215 1.00000
+ 240 -13.03383 1.00000 -13.03383 1.00000
+ 241 -13.01897 1.00000 -13.01897 1.00000
+ 242 -12.98341 1.00000 -12.98341 1.00000
+ 243 0.41826 1.00000 0.41826 1.00000
+ 244 0.42600 1.00000 0.42600 1.00000
+ 245 0.42644 1.00000 0.42644 1.00000
+ 246 0.50828 1.00000 0.50828 1.00000
+ 247 0.88815 1.00000 0.88815 1.00000
+ 248 0.89437 1.00000 0.89437 1.00000
+ 249 0.89740 1.00000 0.89740 1.00000
+ 250 0.93052 1.00000 0.93052 1.00000
+ 251 1.27754 1.00000 1.27754 1.00000
+ 252 1.28895 1.00000 1.28895 1.00000
+ 253 1.35358 1.00000 1.35358 1.00000
+ 254 1.35696 1.00000 1.35696 1.00000
+ 255 1.40684 1.00000 1.40684 1.00000
+ 256 1.47585 1.00000 1.47585 1.00000
+ 257 1.49412 1.00000 1.49412 1.00000
+ 258 1.51130 1.00000 1.51130 1.00000
+ 259 1.55442 1.00000 1.55442 1.00000
+ 260 1.56289 1.00000 1.56289 1.00000
+ 261 1.59240 1.00000 1.59240 1.00000
+ 262 1.59659 1.00000 1.59659 1.00000
+ 263 1.59827 1.00000 1.59827 1.00000
+ 264 1.60644 1.00000 1.60644 1.00000
+ 265 1.61828 1.00000 1.61828 1.00000
+ 266 1.63800 1.00000 1.63800 1.00000
+ 267 1.65725 1.00000 1.65725 1.00000
+ 268 1.69645 1.00000 1.69645 1.00000
+ 269 1.74081 1.00000 1.74081 1.00000
+ 270 1.74441 1.00000 1.74441 1.00000
+ 271 1.78151 1.00000 1.78151 1.00000
+ 272 1.80854 1.00000 1.80854 1.00000
+ 273 1.84586 1.00000 1.84586 1.00000
+ 274 1.86169 1.00000 1.86169 1.00000
+ 275 1.88982 1.00000 1.88982 1.00000
+ 276 1.96477 1.00000 1.96477 1.00000
+ 277 2.02170 1.00000 2.02170 1.00000
+ 278 2.08132 1.00000 2.08132 1.00000
+ 279 2.14382 1.00000 2.14382 1.00000
+ 280 2.15755 1.00000 2.15755 1.00000
+ 281 2.20868 1.00000 2.20868 1.00000
+ 282 2.26796 1.00000 2.26796 1.00000
+ 283 2.32951 1.00000 2.32951 1.00000
+ 284 2.35327 1.00000 2.35327 1.00000
+ 285 2.44918 1.00000 2.44918 1.00000
+ 286 2.45071 1.00000 2.45071 1.00000
+ 287 2.50427 1.00000 2.50427 1.00000
+ 288 2.53382 1.00000 2.53382 1.00000
+ 289 2.57422 1.00000 2.57422 1.00000
+ 290 2.58264 1.00000 2.58264 1.00000
+ 291 2.60180 1.00000 2.60180 1.00000
+ 292 2.69558 1.00000 2.69558 1.00000
+ 293 2.69994 1.00000 2.69994 1.00000
+ 294 2.72393 1.00000 2.72393 1.00000
+ 295 2.78532 1.00000 2.78532 1.00000
+ 296 2.84248 1.00000 2.84248 1.00000
+ 297 2.84363 1.00000 2.84363 1.00000
+ 298 2.87709 1.00000 2.87709 1.00000
+ 299 2.93382 1.00000 2.93382 1.00000
+ 300 3.02997 1.00000 3.02997 1.00000
+ 301 3.03171 1.00000 3.03171 1.00000
+ 302 3.14210 1.00000 3.14210 1.00000
+ 303 3.20437 1.00000 3.20437 1.00000
+ 304 3.27099 1.00000 3.27099 1.00000
+ 305 3.38197 1.00000 3.38197 1.00000
+ 306 3.38267 1.00000 3.38267 1.00000
+ 307 3.42111 1.00000 3.42111 1.00000
+ 308 3.42526 1.00000 3.42526 1.00000
+ 309 3.44139 1.00000 3.44139 1.00000
+ 310 3.61246 1.00000 3.61246 1.00000
+ 311 3.63047 1.00000 3.63047 1.00000
+ 312 3.68388 1.00000 3.68388 1.00000
+ 313 3.74272 1.00000 3.74272 1.00000
+ 314 4.05195 1.00000 4.05195 1.00000
+ 315 4.07870 1.00000 4.07870 1.00000
+ 316 4.09108 1.00000 4.09108 1.00000
+ 317 4.09375 1.00000 4.09375 1.00000
+ 318 4.12361 1.00000 4.12361 1.00000
+ 319 4.12643 1.00000 4.12643 1.00000
+ 320 4.13712 1.00000 4.13712 1.00000
+ 321 4.13931 1.00000 4.13931 1.00000
+ 322 4.18927 1.00000 4.18927 1.00000
+ 323 4.19937 1.00000 4.19937 1.00000
+ 324 4.20021 1.00000 4.20021 1.00000
+ 325 4.21227 1.00000 4.21227 1.00000
+ 326 4.24996 1.00000 4.24996 1.00000
+ 327 4.27204 1.00000 4.27204 1.00000
+ 328 4.32832 1.00000 4.32832 1.00000
+ 329 4.34797 1.00000 4.34797 1.00000
+ 330 4.35302 1.00000 4.35302 1.00000
+ 331 4.37786 1.00000 4.37786 1.00000
+ 332 4.38179 1.00000 4.38179 1.00000
+ 333 4.38748 1.00000 4.38748 1.00000
+ 334 4.38794 1.00000 4.38794 1.00000
+ 335 4.41003 1.00000 4.41003 1.00000
+ 336 4.41716 1.00000 4.41716 1.00000
+ 337 4.42510 1.00000 4.42510 1.00000
+ 338 4.42843 1.00000 4.42843 1.00000
+ 339 4.44426 1.00000 4.44426 1.00000
+ 340 4.45082 1.00000 4.45082 1.00000
+ 341 4.47202 1.00000 4.47202 1.00000
+ 342 4.51371 1.00000 4.51371 1.00000
+ 343 4.51835 1.00000 4.51835 1.00000
+ 344 4.55148 1.00000 4.55148 1.00000
+ 345 4.55603 1.00000 4.55603 1.00000
+ 346 4.58015 1.00000 4.58015 1.00000
+ 347 4.58782 1.00000 4.58782 1.00000
+ 348 4.64364 1.00000 4.64364 1.00000
+ 349 4.66122 1.00000 4.66122 1.00000
+ 350 4.67304 1.00000 4.67304 1.00000
+ 351 4.68597 1.00000 4.68597 1.00000
+ 352 4.70079 1.00000 4.70079 1.00000
+ 353 4.72972 1.00000 4.72972 1.00000
+ 354 4.73514 1.00000 4.73514 1.00000
+ 355 4.75187 1.00000 4.75187 1.00000
+ 356 4.75829 1.00000 4.75829 1.00000
+ 357 4.77741 1.00000 4.77741 1.00000
+ 358 4.79789 1.00000 4.79789 1.00000
+ 359 4.79801 1.00000 4.79801 1.00000
+ 360 4.79899 1.00000 4.79899 1.00000
+ 361 4.84282 1.00000 4.84282 1.00000
+ 362 4.84660 1.00000 4.84660 1.00000
+ 363 4.90665 1.00000 4.90665 1.00000
+ 364 4.97653 1.00000 4.97653 1.00000
+ 365 4.98184 1.00000 4.98184 1.00000
+ 366 4.98272 1.00000 4.98272 1.00000
+ 367 4.98597 1.00000 4.98597 1.00000
+ 368 4.99293 1.00000 4.99293 1.00000
+ 369 5.00109 1.00000 5.00109 1.00000
+ 370 5.07227 1.00000 5.07227 1.00000
+ 371 5.07991 1.00000 5.07991 1.00000
+ 372 5.11793 1.00000 5.11793 1.00000
+ 373 5.18358 1.00000 5.18358 1.00000
+ 374 5.19011 1.00000 5.19011 1.00000
+ 375 5.20800 1.00000 5.20800 1.00000
+ 376 5.21637 1.00000 5.21637 1.00000
+ 377 5.28097 1.00000 5.28097 1.00000
+ 378 5.29450 1.00000 5.29450 1.00000
+ 379 5.34690 1.00000 5.34690 1.00000
+ 380 5.42494 1.00000 5.42494 1.00000
+ 381 5.43100 1.00000 5.43100 1.00000
+ 382 5.44484 1.00000 5.44484 1.00000
+ 383 5.47534 1.00000 5.47534 1.00000
+ 384 6.94663 1.00000 6.94663 1.00000
+ 385 9.39392 0.49994 9.39392 0.49994
+ 386 10.45216 0.00003 10.45216 0.00003
+ 387 10.46956 0.00002 10.46956 0.00002
+ 388 10.52258 0.00001 10.52258 0.00001
+ 389 11.78107 0.00000 11.78107 0.00000
+ 390 12.06983 0.00000 12.06983 0.00000
+ 391 12.34219 0.00000 12.34219 0.00000
+ 392 12.37459 0.00000 12.37459 0.00000
+ 393 12.40585 0.00000 12.40585 0.00000
+ 394 12.53269 0.00000 12.53269 0.00000
+ 395 12.67089 0.00000 12.67089 0.00000
+ 396 12.69352 0.00000 12.69352 0.00000
+ 397 12.70886 0.00000 12.70886 0.00000
+ 398 12.89524 0.00000 12.89524 0.00000
+ 399 12.98011 0.00000 12.98011 0.00000
+ 400 12.99631 0.00000 12.99631 0.00000
+ 401 13.26585 0.00000 13.26585 0.00000
+ 402 13.33154 0.00000 13.33154 0.00000
+ 403 13.51188 0.00000 13.51188 0.00000
+ 404 13.67946 0.00000 13.67946 0.00000
+ 405 13.75350 0.00000 13.75350 0.00000
+ 406 13.99561 0.00000 13.99561 0.00000
+ 407 14.00991 0.00000 14.00991 0.00000
+ 408 14.03600 0.00000 14.03600 0.00000
+ 409 14.05971 0.00000 14.05971 0.00000
+ 410 14.07807 0.00000 14.07807 0.00000
+ 411 14.13345 0.00000 14.13345 0.00000
+ 412 14.14170 0.00000 14.14170 0.00000
+ 413 14.44323 0.00000 14.44323 0.00000
+ 414 14.52962 0.00000 14.52962 0.00000
+ 415 14.53442 0.00000 14.53442 0.00000
+ 416 14.69227 0.00000 14.69227 0.00000
+ 417 14.72073 0.00000 14.72073 0.00000
+ 418 14.82615 0.00000 14.82615 0.00000
+ 419 14.88127 0.00000 14.88127 0.00000
+ 420 14.94181 0.00000 14.94181 0.00000
+ 421 15.03797 0.00000 15.03797 0.00000
+ 422 15.11627 0.00000 15.11627 0.00000
+ 423 15.14756 0.00000 15.14756 0.00000
+ 424 15.23733 0.00000 15.23733 0.00000
+ 425 15.26025 0.00000 15.26025 0.00000
+ 426 15.38936 0.00000 15.38936 0.00000
+ 427 15.42699 0.00000 15.42699 0.00000
+ 428 15.44475 0.00000 15.44475 0.00000
+ 429 15.45742 0.00000 15.45742 0.00000
+ 430 15.53847 0.00000 15.53847 0.00000
+ 431 15.62309 0.00000 15.62309 0.00000
+ 432 15.66880 0.00000 15.66880 0.00000
+ 433 15.68720 0.00000 15.68720 0.00000
+ 434 15.73781 0.00000 15.73781 0.00000
+ 435 15.88912 0.00000 15.88912 0.00000
+ 436 15.92805 0.00000 15.92805 0.00000
+ 437 15.93747 0.00000 15.93747 0.00000
+ 438 16.19992 0.00000 16.19992 0.00000
+ 439 16.26074 0.00000 16.26074 0.00000
+ 440 16.32038 0.00000 16.32038 0.00000
+ 441 16.34576 0.00000 16.34576 0.00000
+ 442 16.38087 0.00000 16.38087 0.00000
+ 443 16.38870 0.00000 16.38870 0.00000
+ 444 16.44497 0.00000 16.44497 0.00000
+ 445 16.46548 0.00000 16.46548 0.00000
+ 446 16.52603 0.00000 16.52603 0.00000
+ 447 16.52734 0.00000 16.52734 0.00000
+ 448 16.59050 0.00000 16.59050 0.00000
+ 449 16.72052 0.00000 16.72052 0.00000
+ 450 16.78496 0.00000 16.78496 0.00000
+ 451 16.83945 0.00000 16.83945 0.00000
+ 452 16.84226 0.00000 16.84226 0.00000
+ 453 16.92370 0.00000 16.92370 0.00000
+ 454 16.97945 0.00000 16.97945 0.00000
+ 455 17.02009 0.00000 17.02009 0.00000
+ 456 17.07997 0.00000 17.07997 0.00000
+ 457 17.08078 0.00000 17.08078 0.00000
+ 458 17.11612 0.00000 17.11612 0.00000
+ 459 17.12431 0.00000 17.12431 0.00000
+ 460 17.18671 0.00000 17.18671 0.00000
+ 461 17.27156 0.00000 17.27156 0.00000
+ 462 17.31657 0.00000 17.31657 0.00000
+ 463 17.33506 0.00000 17.33506 0.00000
+ 464 17.37771 0.00000 17.37771 0.00000
+ 465 17.58762 0.00000 17.58762 0.00000
+ 466 17.80174 0.00000 17.80176 0.00000
+
+Fermi level: 9.39390
+
+Gap: 2.447 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.24549 0.14240 0.03488
+ 1 Mg 0.02148 0.06805 -0.02203
+ 2 Mg -0.13323 0.10289 0.23396
+ 3 Mg 0.15529 -0.23967 0.14241
+ 4 Mg -0.02148 -0.06805 0.02203
+ 5 Mg 0.11071 -0.08947 -0.23824
+ 6 Mg -0.24549 -0.14240 -0.03488
+ 7 Mg 0.10186 -0.20740 0.15574
+ 8 Mg 0.22995 0.14705 0.05018
+ 9 Mg -0.15529 0.23967 -0.14241
+ 10 Mg 0.25806 0.16480 0.04976
+ 11 Mg 0.13323 -0.10289 -0.23396
+ 12 Mg 0.08787 0.05781 -0.15174
+ 13 Mg 0.12960 -0.09927 -0.26377
+ 14 Mg 0.11527 -0.21129 0.14410
+ 15 Mg 0.22107 0.12249 0.03214
+ 16 Mg -0.13062 0.20254 -0.13986
+ 17 Mg 0.12997 -0.07893 -0.24215
+ 18 Mg 0.01131 -0.15590 -0.02724
+ 19 Mg 0.11498 -0.06569 -0.21766
+ 20 Mg -0.08747 0.04238 -0.14547
+ 21 Mg 0.03648 -0.02404 -0.09466
+ 22 Mg 0.18424 -0.01182 0.00152
+ 23 Mg -0.23426 -0.16501 -0.03108
+ 24 Mg -0.06953 0.12247 -0.08845
+ 25 Mg 0.09053 0.04551 0.02455
+ 26 Mg 0.04624 -0.05660 -0.01535
+ 27 Mg -0.11498 0.06569 0.21766
+ 28 Mg -0.01131 0.15590 0.02724
+ 29 Mg 0.13062 -0.20254 0.13986
+ 30 Mg -0.22107 -0.12249 -0.03214
+ 31 Mg -0.11527 0.21129 -0.14410
+ 32 Mg -0.10105 0.24884 -0.17235
+ 33 Mg -0.09053 -0.04551 -0.02455
+ 34 Mg 0.06953 -0.12247 0.08845
+ 35 Mg -0.18424 0.01182 -0.00152
+ 36 Mg -0.03648 0.02404 0.09466
+ 37 Mg 0.08747 -0.04238 0.14547
+ 38 Mg -0.22995 -0.14705 -0.05018
+ 39 Mg -0.10186 0.20740 -0.15574
+ 40 Mg -0.04624 0.05660 0.01535
+ 41 Mg -0.11071 0.08947 0.23824
+ 42 Mg -0.12960 0.09927 0.26377
+ 43 Mg -0.08787 -0.05781 0.15174
+ 44 Mg 0.10105 -0.24884 0.17235
+ 45 Mg -0.25806 -0.16480 -0.04976
+ 46 Mg -0.12997 0.07893 0.24215
+ 47 Mg 0.23426 0.16501 0.03108
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.03134 -0.12353 -0.03076
+ 50 O 0.08493 -0.08461 -0.05398
+ 51 O 0.08928 -0.01160 0.06418
+ 52 O -0.16664 0.00820 0.07302
+ 53 O 0.00277 0.00047 -0.00153
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O -0.05208 0.09270 0.00600
+ 56 O 0.16664 -0.00820 -0.07302
+ 57 O -0.04164 -0.08960 0.12188
+ 58 O -0.01374 -0.00232 0.00759
+ 59 O -0.00000 0.00000 0.00000
+ 60 O -0.00751 -0.10277 0.02690
+ 61 O -0.08493 0.08461 0.05398
+ 62 O -0.14447 0.05815 -0.01914
+ 63 O 0.00000 0.00000 0.00000
+ 64 O -0.03134 0.12353 0.03076
+ 65 O 0.01635 0.00276 -0.00903
+ 66 O 0.00751 0.10277 -0.02690
+ 67 O -0.06063 0.12392 -0.07189
+ 68 O -0.11336 -0.00272 -0.08472
+ 69 O -0.08928 0.01160 -0.06418
+ 70 O 0.00592 0.00100 -0.00327
+ 71 O 0.05208 -0.09270 -0.00600
+ 72 O -0.03540 -0.06085 -0.08275
+ 73 O 0.01278 -0.01429 0.14024
+ 74 O -0.00277 -0.00047 0.00153
+ 75 O 0.00983 0.13049 0.00804
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.14171 -0.06033 0.09721
+ 78 O -0.01278 0.01429 -0.14024
+ 79 O 0.03540 0.06085 0.08275
+ 80 O 0.01374 0.00232 -0.00759
+ 81 O -0.01144 0.02476 -0.10715
+ 82 O 0.00000 0.00000 0.00000
+ 83 O 0.06571 0.11007 -0.02918
+ 84 O 0.11336 0.00272 0.08472
+ 85 O 0.06063 -0.12392 0.07189
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O -0.01635 -0.00276 0.00903
+ 88 O -0.06571 -0.11007 0.02918
+ 89 O 0.14447 -0.05815 0.01914
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O -0.00592 -0.00100 0.00327
+ 92 O 0.14171 0.06033 -0.09721
+ 93 O 0.04164 0.08960 -0.12188
+ 94 O -0.00983 -0.13049 -0.00804
+ 95 O 0.01144 -0.02476 0.10715
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMgMO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.306299 0.119340 7.798440 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577732 -2.175721 7.116246 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157313 5.242526 7.792023 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436371 2.913345 7.078769 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859007 0.142098 7.827772 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.711315 0.572788 6.387167 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.587573 -2.152963 7.145577 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.023780 -1.711248 5.705266 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.562055 -1.295120 4.274190 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.001080 5.221148 7.865249 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.611266 5.662034 6.425341 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.719862 2.891967 7.151995 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.861529 3.335574 5.695573 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.840344 3.768339 4.286351 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.445515 0.565906 6.414555 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.847442 0.979246 4.992034 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.732729 1.414344 3.566651 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.169189 -1.716590 5.720390 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578711 -1.299492 4.273248 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.024341 -0.840116 2.855803 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.580309 5.668213 6.409558 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.130365 6.215453 5.252807 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.582699 6.540879 3.559227 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.329236 3.333032 5.711484 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.849641 3.529396 4.431134 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.120290 4.031781 2.791025 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016479 1.013870 4.980576 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.461791 1.421151 3.548776 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858739 1.880528 2.131331 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.170180 -0.833309 2.837928 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.590008 -0.398211 1.412545 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.008065 0.015130 -0.009976 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.189782 6.098564 4.999621 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.839015 6.717370 3.613554 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.130916 7.219755 1.973445 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.301425 4.208273 2.845352 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.849090 4.533698 1.151772 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.861584 5.080938 -0.004979 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.999506 1.876155 2.130389 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.461230 2.292283 0.699313 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733324 -0.432835 1.424002 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.148766 0.008247 0.017412 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.190733 6.980812 2.118228 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.580255 7.413577 0.709006 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.841295 4.650587 1.404958 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.329992 5.087118 -0.020762 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.580613 2.297625 0.684189 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.701841 7.416120 0.693095 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.297318 -0.160235 4.624235 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.419805 7.776138 3.935782 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.396030 4.944582 4.605670 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.140667 2.617466 3.917954 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.849700 -0.143626 4.620195 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.829263 7.664256 3.899858 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.890410 8.131685 2.486625 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.289695 8.562904 1.080642 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.678564 4.945588 4.603358 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.017948 2.657240 3.901436 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.611272 2.973013 2.468796 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.139808 3.489606 1.067183 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.859868 0.741271 1.780344 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.868592 1.161004 0.359293 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.700777 8.091911 2.503143 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.919328 8.683185 0.993381 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.710280 6.390877 8.170372 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.677305 5.804569 1.798909 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014688 6.245985 0.356280 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.547988 3.084895 2.504721 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.015840 3.518863 1.106120 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.584713 1.307532 8.197890 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.287151 0.724661 1.784384 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716252 1.176714 0.358191 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.447842 6.384201 8.193882 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290188 6.826961 6.746128 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.702886 7.230288 5.298459 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.397289 5.803563 1.801221 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.856564 6.232871 0.400080 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.515075 1.261348 8.059071 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.164621 1.743616 6.773646 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.638053 2.065966 5.411198 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.431142 -0.579969 6.045286 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.922376 6.873145 6.884947 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.421083 7.259545 5.337396 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295963 4.503167 6.048299 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.010391 1.750292 6.750135 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.570969 2.186247 5.323936 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721198 -0.595679 6.046388 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.862161 4.516280 6.004499 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:59:33 69.686575 -3.67 +0.0000
+iter: 2 17:59:38 69.686450 -4.76 -3.65 -0.0000
+iter: 3 17:59:42 69.686926c -5.59 -3.67 +0.0000
+iter: 4 17:59:47 69.687067c -5.71 -3.82 +0.0000
+iter: 5 17:59:51 69.687139c -6.16 -3.97 +0.0000
+iter: 6 17:59:56 69.687161c -6.94 -4.43c +0.0000
+iter: 7 18:00:00 69.687165c -6.95 -4.63c +0.0000
+iter: 8 18:00:05 69.687166c -7.33 -4.75c +0.0000
+iter: 9 18:00:10 69.687168c -7.86c -5.00c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.527723, -7.029833, -3.108367) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1196.030670
+Potential: +1762.735843
+External: +0.000000
+XC: -507.818500
+Entropy (-ST): -0.138834
+Local: +10.869912
+SIC: +0.000000
+--------------------------
+Free energy: +69.617751
+Extrapolated: +69.687168
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.77529 1.00000 -68.77529 1.00000
+ 1 -67.13618 1.00000 -67.13618 1.00000
+ 2 -67.13596 1.00000 -67.13596 1.00000
+ 3 -67.13512 1.00000 -67.13512 1.00000
+ 4 -67.13483 1.00000 -67.13483 1.00000
+ 5 -67.13466 1.00000 -67.13466 1.00000
+ 6 -67.13418 1.00000 -67.13418 1.00000
+ 7 -66.79213 1.00000 -66.79213 1.00000
+ 8 -66.79102 1.00000 -66.79102 1.00000
+ 9 -66.78969 1.00000 -66.78969 1.00000
+ 10 -66.78936 1.00000 -66.78936 1.00000
+ 11 -66.78325 1.00000 -66.78325 1.00000
+ 12 -66.78289 1.00000 -66.78289 1.00000
+ 13 -66.78240 1.00000 -66.78240 1.00000
+ 14 -66.78237 1.00000 -66.78237 1.00000
+ 15 -66.77383 1.00000 -66.77383 1.00000
+ 16 -66.77322 1.00000 -66.77322 1.00000
+ 17 -66.77268 1.00000 -66.77268 1.00000
+ 18 -66.77244 1.00000 -66.77244 1.00000
+ 19 -66.74776 1.00000 -66.74776 1.00000
+ 20 -66.74697 1.00000 -66.74697 1.00000
+ 21 -66.74562 1.00000 -66.74562 1.00000
+ 22 -66.74546 1.00000 -66.74546 1.00000
+ 23 -66.72261 1.00000 -66.72261 1.00000
+ 24 -66.72150 1.00000 -66.72150 1.00000
+ 25 -66.72007 1.00000 -66.72007 1.00000
+ 26 -66.71942 1.00000 -66.71942 1.00000
+ 27 -66.70531 1.00000 -66.70531 1.00000
+ 28 -66.70501 1.00000 -66.70501 1.00000
+ 29 -66.70446 1.00000 -66.70446 1.00000
+ 30 -66.70441 1.00000 -66.70441 1.00000
+ 31 -66.63609 1.00000 -66.63609 1.00000
+ 32 -66.63563 1.00000 -66.63563 1.00000
+ 33 -66.63514 1.00000 -66.63514 1.00000
+ 34 -66.63512 1.00000 -66.63512 1.00000
+ 35 -66.62651 1.00000 -66.62651 1.00000
+ 36 -66.62632 1.00000 -66.62632 1.00000
+ 37 -66.59983 1.00000 -66.59983 1.00000
+ 38 -66.59960 1.00000 -66.59960 1.00000
+ 39 -66.56120 1.00000 -66.56120 1.00000
+ 40 -66.56078 1.00000 -66.56078 1.00000
+ 41 -66.56028 1.00000 -66.56028 1.00000
+ 42 -66.56026 1.00000 -66.56026 1.00000
+ 43 -66.45021 1.00000 -66.45021 1.00000
+ 44 -66.45004 1.00000 -66.45004 1.00000
+ 45 -66.40404 1.00000 -66.40404 1.00000
+ 46 -66.40325 1.00000 -66.40325 1.00000
+ 47 -66.40214 1.00000 -66.40214 1.00000
+ 48 -66.40177 1.00000 -66.40177 1.00000
+ 49 -35.52581 1.00000 -35.52581 1.00000
+ 50 -35.52453 1.00000 -35.52453 1.00000
+ 51 -35.52328 1.00000 -35.52328 1.00000
+ 52 -33.93900 1.00000 -33.93900 1.00000
+ 53 -33.93401 1.00000 -33.93401 1.00000
+ 54 -33.93257 1.00000 -33.93257 1.00000
+ 55 -33.93050 1.00000 -33.93050 1.00000
+ 56 -33.92808 1.00000 -33.92808 1.00000
+ 57 -33.92767 1.00000 -33.92767 1.00000
+ 58 -33.84883 1.00000 -33.84883 1.00000
+ 59 -33.84801 1.00000 -33.84801 1.00000
+ 60 -33.84738 1.00000 -33.84738 1.00000
+ 61 -33.84517 1.00000 -33.84517 1.00000
+ 62 -33.84430 1.00000 -33.84430 1.00000
+ 63 -33.84387 1.00000 -33.84387 1.00000
+ 64 -33.84335 1.00000 -33.84335 1.00000
+ 65 -33.84291 1.00000 -33.84291 1.00000
+ 66 -33.84250 1.00000 -33.84250 1.00000
+ 67 -33.84096 1.00000 -33.84096 1.00000
+ 68 -33.83948 1.00000 -33.83948 1.00000
+ 69 -33.83915 1.00000 -33.83915 1.00000
+ 70 -33.57343 1.00000 -33.57343 1.00000
+ 71 -33.56034 1.00000 -33.56034 1.00000
+ 72 -33.55955 1.00000 -33.55955 1.00000
+ 73 -33.54851 1.00000 -33.54851 1.00000
+ 74 -33.54470 1.00000 -33.54470 1.00000
+ 75 -33.54275 1.00000 -33.54275 1.00000
+ 76 -33.54197 1.00000 -33.54197 1.00000
+ 77 -33.54188 1.00000 -33.54188 1.00000
+ 78 -33.54149 1.00000 -33.54149 1.00000
+ 79 -33.53989 1.00000 -33.53989 1.00000
+ 80 -33.53938 1.00000 -33.53938 1.00000
+ 81 -33.53692 1.00000 -33.53692 1.00000
+ 82 -33.53577 1.00000 -33.53577 1.00000
+ 83 -33.53078 1.00000 -33.53078 1.00000
+ 84 -33.52112 1.00000 -33.52112 1.00000
+ 85 -33.51943 1.00000 -33.51943 1.00000
+ 86 -33.51943 1.00000 -33.51943 1.00000
+ 87 -33.51726 1.00000 -33.51726 1.00000
+ 88 -33.51658 1.00000 -33.51658 1.00000
+ 89 -33.51571 1.00000 -33.51571 1.00000
+ 90 -33.51505 1.00000 -33.51505 1.00000
+ 91 -33.51358 1.00000 -33.51358 1.00000
+ 92 -33.51246 1.00000 -33.51246 1.00000
+ 93 -33.51202 1.00000 -33.51202 1.00000
+ 94 -33.50773 1.00000 -33.50773 1.00000
+ 95 -33.50602 1.00000 -33.50602 1.00000
+ 96 -33.50542 1.00000 -33.50542 1.00000
+ 97 -33.50518 1.00000 -33.50518 1.00000
+ 98 -33.50424 1.00000 -33.50424 1.00000
+ 99 -33.50340 1.00000 -33.50340 1.00000
+ 100 -33.50200 1.00000 -33.50200 1.00000
+ 101 -33.50136 1.00000 -33.50136 1.00000
+ 102 -33.50008 1.00000 -33.50008 1.00000
+ 103 -33.49740 1.00000 -33.49740 1.00000
+ 104 -33.49572 1.00000 -33.49572 1.00000
+ 105 -33.49472 1.00000 -33.49472 1.00000
+ 106 -33.49345 1.00000 -33.49345 1.00000
+ 107 -33.49131 1.00000 -33.49131 1.00000
+ 108 -33.49045 1.00000 -33.49045 1.00000
+ 109 -33.48937 1.00000 -33.48937 1.00000
+ 110 -33.48935 1.00000 -33.48935 1.00000
+ 111 -33.48797 1.00000 -33.48797 1.00000
+ 112 -33.48780 1.00000 -33.48780 1.00000
+ 113 -33.48778 1.00000 -33.48778 1.00000
+ 114 -33.48738 1.00000 -33.48738 1.00000
+ 115 -33.48482 1.00000 -33.48482 1.00000
+ 116 -33.47221 1.00000 -33.47221 1.00000
+ 117 -33.47204 1.00000 -33.47204 1.00000
+ 118 -33.47201 1.00000 -33.47201 1.00000
+ 119 -33.46758 1.00000 -33.46758 1.00000
+ 120 -33.46402 1.00000 -33.46402 1.00000
+ 121 -33.46320 1.00000 -33.46320 1.00000
+ 122 -33.46109 1.00000 -33.46109 1.00000
+ 123 -33.45787 1.00000 -33.45787 1.00000
+ 124 -33.45775 1.00000 -33.45775 1.00000
+ 125 -33.45690 1.00000 -33.45690 1.00000
+ 126 -33.45588 1.00000 -33.45588 1.00000
+ 127 -33.45441 1.00000 -33.45441 1.00000
+ 128 -33.45155 1.00000 -33.45155 1.00000
+ 129 -33.44974 1.00000 -33.44974 1.00000
+ 130 -33.44914 1.00000 -33.44914 1.00000
+ 131 -33.44719 1.00000 -33.44719 1.00000
+ 132 -33.44283 1.00000 -33.44283 1.00000
+ 133 -33.43933 1.00000 -33.43933 1.00000
+ 134 -33.43369 1.00000 -33.43369 1.00000
+ 135 -33.43263 1.00000 -33.43263 1.00000
+ 136 -33.43066 1.00000 -33.43066 1.00000
+ 137 -33.43023 1.00000 -33.43023 1.00000
+ 138 -33.42759 1.00000 -33.42759 1.00000
+ 139 -33.42678 1.00000 -33.42678 1.00000
+ 140 -33.42671 1.00000 -33.42671 1.00000
+ 141 -33.42577 1.00000 -33.42577 1.00000
+ 142 -33.37280 1.00000 -33.37280 1.00000
+ 143 -33.37216 1.00000 -33.37216 1.00000
+ 144 -33.37200 1.00000 -33.37200 1.00000
+ 145 -33.37132 1.00000 -33.37132 1.00000
+ 146 -33.37128 1.00000 -33.37128 1.00000
+ 147 -33.37106 1.00000 -33.37106 1.00000
+ 148 -33.36956 1.00000 -33.36956 1.00000
+ 149 -33.36909 1.00000 -33.36909 1.00000
+ 150 -33.36542 1.00000 -33.36542 1.00000
+ 151 -33.36502 1.00000 -33.36502 1.00000
+ 152 -33.36459 1.00000 -33.36459 1.00000
+ 153 -33.36454 1.00000 -33.36454 1.00000
+ 154 -33.36407 1.00000 -33.36407 1.00000
+ 155 -33.36332 1.00000 -33.36332 1.00000
+ 156 -33.36171 1.00000 -33.36171 1.00000
+ 157 -33.36132 1.00000 -33.36132 1.00000
+ 158 -33.35594 1.00000 -33.35594 1.00000
+ 159 -33.35516 1.00000 -33.35516 1.00000
+ 160 -33.33790 1.00000 -33.33790 1.00000
+ 161 -33.33714 1.00000 -33.33714 1.00000
+ 162 -33.33472 1.00000 -33.33472 1.00000
+ 163 -33.33461 1.00000 -33.33461 1.00000
+ 164 -33.32910 1.00000 -33.32910 1.00000
+ 165 -33.32835 1.00000 -33.32835 1.00000
+ 166 -33.30008 1.00000 -33.30008 1.00000
+ 167 -33.29896 1.00000 -33.29896 1.00000
+ 168 -33.29815 1.00000 -33.29815 1.00000
+ 169 -33.29790 1.00000 -33.29790 1.00000
+ 170 -33.29524 1.00000 -33.29524 1.00000
+ 171 -33.29514 1.00000 -33.29514 1.00000
+ 172 -33.29446 1.00000 -33.29446 1.00000
+ 173 -33.29446 1.00000 -33.29446 1.00000
+ 174 -33.29437 1.00000 -33.29437 1.00000
+ 175 -33.29424 1.00000 -33.29424 1.00000
+ 176 -33.29383 1.00000 -33.29383 1.00000
+ 177 -33.29371 1.00000 -33.29371 1.00000
+ 178 -33.18669 1.00000 -33.18669 1.00000
+ 179 -33.18652 1.00000 -33.18652 1.00000
+ 180 -33.18464 1.00000 -33.18464 1.00000
+ 181 -33.18455 1.00000 -33.18455 1.00000
+ 182 -33.18422 1.00000 -33.18422 1.00000
+ 183 -33.18401 1.00000 -33.18401 1.00000
+ 184 -33.15353 1.00000 -33.15353 1.00000
+ 185 -33.15184 1.00000 -33.15184 1.00000
+ 186 -33.14188 1.00000 -33.14188 1.00000
+ 187 -33.13945 1.00000 -33.13945 1.00000
+ 188 -33.13941 1.00000 -33.13941 1.00000
+ 189 -33.13860 1.00000 -33.13860 1.00000
+ 190 -33.13740 1.00000 -33.13740 1.00000
+ 191 -33.13687 1.00000 -33.13687 1.00000
+ 192 -33.13661 1.00000 -33.13661 1.00000
+ 193 -33.13569 1.00000 -33.13569 1.00000
+ 194 -33.12555 1.00000 -33.12555 1.00000
+ 195 -33.12536 1.00000 -33.12536 1.00000
+ 196 -14.36256 1.00000 -14.36256 1.00000
+ 197 -13.92708 1.00000 -13.92708 1.00000
+ 198 -13.89138 1.00000 -13.89138 1.00000
+ 199 -13.86020 1.00000 -13.86020 1.00000
+ 200 -13.85637 1.00000 -13.85637 1.00000
+ 201 -13.83574 1.00000 -13.83574 1.00000
+ 202 -13.80890 1.00000 -13.80890 1.00000
+ 203 -13.80706 1.00000 -13.80706 1.00000
+ 204 -13.75745 1.00000 -13.75745 1.00000
+ 205 -13.72964 1.00000 -13.72964 1.00000
+ 206 -13.71273 1.00000 -13.71273 1.00000
+ 207 -13.68248 1.00000 -13.68248 1.00000
+ 208 -13.60363 1.00000 -13.60363 1.00000
+ 209 -13.59498 1.00000 -13.59498 1.00000
+ 210 -13.56204 1.00000 -13.56204 1.00000
+ 211 -13.54005 1.00000 -13.54005 1.00000
+ 212 -13.51417 1.00000 -13.51417 1.00000
+ 213 -13.45171 1.00000 -13.45171 1.00000
+ 214 -13.44506 1.00000 -13.44506 1.00000
+ 215 -13.37824 1.00000 -13.37824 1.00000
+ 216 -13.37341 1.00000 -13.37341 1.00000
+ 217 -13.36644 1.00000 -13.36644 1.00000
+ 218 -13.34626 1.00000 -13.34626 1.00000
+ 219 -13.33792 1.00000 -13.33792 1.00000
+ 220 -13.32777 1.00000 -13.32777 1.00000
+ 221 -13.32403 1.00000 -13.32403 1.00000
+ 222 -13.31893 1.00000 -13.31893 1.00000
+ 223 -13.30363 1.00000 -13.30363 1.00000
+ 224 -13.30105 1.00000 -13.30105 1.00000
+ 225 -13.24589 1.00000 -13.24589 1.00000
+ 226 -13.23512 1.00000 -13.23512 1.00000
+ 227 -13.21465 1.00000 -13.21465 1.00000
+ 228 -13.20536 1.00000 -13.20536 1.00000
+ 229 -13.18574 1.00000 -13.18574 1.00000
+ 230 -13.17157 1.00000 -13.17157 1.00000
+ 231 -13.16723 1.00000 -13.16723 1.00000
+ 232 -13.14127 1.00000 -13.14127 1.00000
+ 233 -13.14089 1.00000 -13.14089 1.00000
+ 234 -13.12926 1.00000 -13.12926 1.00000
+ 235 -13.12033 1.00000 -13.12033 1.00000
+ 236 -13.10942 1.00000 -13.10942 1.00000
+ 237 -13.10020 1.00000 -13.10020 1.00000
+ 238 -13.09533 1.00000 -13.09533 1.00000
+ 239 -13.05215 1.00000 -13.05215 1.00000
+ 240 -13.03714 1.00000 -13.03714 1.00000
+ 241 -13.02246 1.00000 -13.02246 1.00000
+ 242 -12.98976 1.00000 -12.98976 1.00000
+ 243 0.41872 1.00000 0.41872 1.00000
+ 244 0.42581 1.00000 0.42581 1.00000
+ 245 0.42597 1.00000 0.42597 1.00000
+ 246 0.50534 1.00000 0.50534 1.00000
+ 247 0.89222 1.00000 0.89222 1.00000
+ 248 0.89702 1.00000 0.89702 1.00000
+ 249 0.90003 1.00000 0.90003 1.00000
+ 250 0.90373 1.00000 0.90373 1.00000
+ 251 1.26358 1.00000 1.26358 1.00000
+ 252 1.27550 1.00000 1.27550 1.00000
+ 253 1.37629 1.00000 1.37629 1.00000
+ 254 1.37915 1.00000 1.37915 1.00000
+ 255 1.40462 1.00000 1.40462 1.00000
+ 256 1.47286 1.00000 1.47286 1.00000
+ 257 1.48481 1.00000 1.48481 1.00000
+ 258 1.49965 1.00000 1.49965 1.00000
+ 259 1.55932 1.00000 1.55932 1.00000
+ 260 1.58498 1.00000 1.58498 1.00000
+ 261 1.58752 1.00000 1.58752 1.00000
+ 262 1.59820 1.00000 1.59820 1.00000
+ 263 1.60103 1.00000 1.60103 1.00000
+ 264 1.61587 1.00000 1.61587 1.00000
+ 265 1.62707 1.00000 1.62707 1.00000
+ 266 1.63452 1.00000 1.63452 1.00000
+ 267 1.64693 1.00000 1.64693 1.00000
+ 268 1.70122 1.00000 1.70122 1.00000
+ 269 1.74197 1.00000 1.74197 1.00000
+ 270 1.74655 1.00000 1.74655 1.00000
+ 271 1.78659 1.00000 1.78659 1.00000
+ 272 1.80819 1.00000 1.80819 1.00000
+ 273 1.84012 1.00000 1.84012 1.00000
+ 274 1.86542 1.00000 1.86542 1.00000
+ 275 1.88665 1.00000 1.88665 1.00000
+ 276 1.96137 1.00000 1.96137 1.00000
+ 277 2.02669 1.00000 2.02669 1.00000
+ 278 2.07132 1.00000 2.07132 1.00000
+ 279 2.14163 1.00000 2.14163 1.00000
+ 280 2.16898 1.00000 2.16898 1.00000
+ 281 2.20130 1.00000 2.20130 1.00000
+ 282 2.26714 1.00000 2.26714 1.00000
+ 283 2.32785 1.00000 2.32785 1.00000
+ 284 2.35868 1.00000 2.35868 1.00000
+ 285 2.44330 1.00000 2.44330 1.00000
+ 286 2.47234 1.00000 2.47234 1.00000
+ 287 2.50069 1.00000 2.50069 1.00000
+ 288 2.52950 1.00000 2.52950 1.00000
+ 289 2.57408 1.00000 2.57408 1.00000
+ 290 2.59009 1.00000 2.59009 1.00000
+ 291 2.59168 1.00000 2.59168 1.00000
+ 292 2.69137 1.00000 2.69137 1.00000
+ 293 2.70636 1.00000 2.70636 1.00000
+ 294 2.72470 1.00000 2.72470 1.00000
+ 295 2.78431 1.00000 2.78431 1.00000
+ 296 2.83314 1.00000 2.83314 1.00000
+ 297 2.83733 1.00000 2.83733 1.00000
+ 298 2.87891 1.00000 2.87891 1.00000
+ 299 2.94065 1.00000 2.94065 1.00000
+ 300 3.02887 1.00000 3.02887 1.00000
+ 301 3.03193 1.00000 3.03193 1.00000
+ 302 3.14412 1.00000 3.14412 1.00000
+ 303 3.20789 1.00000 3.20789 1.00000
+ 304 3.25687 1.00000 3.25687 1.00000
+ 305 3.37829 1.00000 3.37829 1.00000
+ 306 3.37901 1.00000 3.37901 1.00000
+ 307 3.42196 1.00000 3.42196 1.00000
+ 308 3.42514 1.00000 3.42514 1.00000
+ 309 3.46316 1.00000 3.46316 1.00000
+ 310 3.62102 1.00000 3.62102 1.00000
+ 311 3.62792 1.00000 3.62792 1.00000
+ 312 3.68672 1.00000 3.68672 1.00000
+ 313 3.74380 1.00000 3.74380 1.00000
+ 314 4.04704 1.00000 4.04704 1.00000
+ 315 4.08832 1.00000 4.08832 1.00000
+ 316 4.09856 1.00000 4.09856 1.00000
+ 317 4.09953 1.00000 4.09953 1.00000
+ 318 4.11796 1.00000 4.11796 1.00000
+ 319 4.12320 1.00000 4.12320 1.00000
+ 320 4.14139 1.00000 4.14139 1.00000
+ 321 4.14196 1.00000 4.14196 1.00000
+ 322 4.19020 1.00000 4.19020 1.00000
+ 323 4.20541 1.00000 4.20541 1.00000
+ 324 4.20927 1.00000 4.20927 1.00000
+ 325 4.20993 1.00000 4.20993 1.00000
+ 326 4.24764 1.00000 4.24764 1.00000
+ 327 4.27109 1.00000 4.27109 1.00000
+ 328 4.33170 1.00000 4.33170 1.00000
+ 329 4.34983 1.00000 4.34983 1.00000
+ 330 4.35429 1.00000 4.35429 1.00000
+ 331 4.37707 1.00000 4.37707 1.00000
+ 332 4.38001 1.00000 4.38001 1.00000
+ 333 4.39194 1.00000 4.39194 1.00000
+ 334 4.39322 1.00000 4.39322 1.00000
+ 335 4.40909 1.00000 4.40909 1.00000
+ 336 4.41795 1.00000 4.41795 1.00000
+ 337 4.42641 1.00000 4.42641 1.00000
+ 338 4.42902 1.00000 4.42902 1.00000
+ 339 4.44501 1.00000 4.44501 1.00000
+ 340 4.45141 1.00000 4.45141 1.00000
+ 341 4.47382 1.00000 4.47382 1.00000
+ 342 4.51349 1.00000 4.51349 1.00000
+ 343 4.52265 1.00000 4.52265 1.00000
+ 344 4.55218 1.00000 4.55218 1.00000
+ 345 4.55306 1.00000 4.55306 1.00000
+ 346 4.58123 1.00000 4.58123 1.00000
+ 347 4.58126 1.00000 4.58126 1.00000
+ 348 4.65138 1.00000 4.65138 1.00000
+ 349 4.66702 1.00000 4.66702 1.00000
+ 350 4.66748 1.00000 4.66748 1.00000
+ 351 4.68896 1.00000 4.68896 1.00000
+ 352 4.70514 1.00000 4.70514 1.00000
+ 353 4.73058 1.00000 4.73058 1.00000
+ 354 4.73875 1.00000 4.73875 1.00000
+ 355 4.75013 1.00000 4.75013 1.00000
+ 356 4.75898 1.00000 4.75898 1.00000
+ 357 4.78377 1.00000 4.78377 1.00000
+ 358 4.80189 1.00000 4.80189 1.00000
+ 359 4.80244 1.00000 4.80244 1.00000
+ 360 4.80645 1.00000 4.80645 1.00000
+ 361 4.84495 1.00000 4.84495 1.00000
+ 362 4.84804 1.00000 4.84804 1.00000
+ 363 4.91001 1.00000 4.91001 1.00000
+ 364 4.97240 1.00000 4.97240 1.00000
+ 365 4.97699 1.00000 4.97699 1.00000
+ 366 4.98087 1.00000 4.98087 1.00000
+ 367 4.98415 1.00000 4.98415 1.00000
+ 368 4.98865 1.00000 4.98865 1.00000
+ 369 5.00125 1.00000 5.00125 1.00000
+ 370 5.07692 1.00000 5.07692 1.00000
+ 371 5.08055 1.00000 5.08055 1.00000
+ 372 5.11495 1.00000 5.11495 1.00000
+ 373 5.18687 1.00000 5.18687 1.00000
+ 374 5.18755 1.00000 5.18755 1.00000
+ 375 5.21203 1.00000 5.21203 1.00000
+ 376 5.22114 1.00000 5.22114 1.00000
+ 377 5.28015 1.00000 5.28015 1.00000
+ 378 5.28953 1.00000 5.28953 1.00000
+ 379 5.34880 1.00000 5.34880 1.00000
+ 380 5.42633 1.00000 5.42633 1.00000
+ 381 5.43153 1.00000 5.43153 1.00000
+ 382 5.44545 1.00000 5.44545 1.00000
+ 383 5.47837 1.00000 5.47837 1.00000
+ 384 6.89938 1.00000 6.89938 1.00000
+ 385 9.38361 0.49991 9.38361 0.49991
+ 386 10.39949 0.00004 10.39949 0.00004
+ 387 10.41890 0.00003 10.41890 0.00003
+ 388 10.46931 0.00002 10.46931 0.00002
+ 389 11.79164 0.00000 11.79164 0.00000
+ 390 12.06241 0.00000 12.06241 0.00000
+ 391 12.35426 0.00000 12.35426 0.00000
+ 392 12.37689 0.00000 12.37689 0.00000
+ 393 12.40723 0.00000 12.40723 0.00000
+ 394 12.53684 0.00000 12.53684 0.00000
+ 395 12.68570 0.00000 12.68570 0.00000
+ 396 12.70457 0.00000 12.70457 0.00000
+ 397 12.71589 0.00000 12.71589 0.00000
+ 398 12.89363 0.00000 12.89363 0.00000
+ 399 12.98566 0.00000 12.98566 0.00000
+ 400 12.99777 0.00000 12.99777 0.00000
+ 401 13.27409 0.00000 13.27409 0.00000
+ 402 13.33555 0.00000 13.33555 0.00000
+ 403 13.51434 0.00000 13.51434 0.00000
+ 404 13.67904 0.00000 13.67904 0.00000
+ 405 13.75287 0.00000 13.75287 0.00000
+ 406 14.00078 0.00000 14.00078 0.00000
+ 407 14.01244 0.00000 14.01244 0.00000
+ 408 14.04461 0.00000 14.04461 0.00000
+ 409 14.06789 0.00000 14.06789 0.00000
+ 410 14.07809 0.00000 14.07809 0.00000
+ 411 14.13694 0.00000 14.13694 0.00000
+ 412 14.14277 0.00000 14.14277 0.00000
+ 413 14.44383 0.00000 14.44383 0.00000
+ 414 14.53355 0.00000 14.53355 0.00000
+ 415 14.53470 0.00000 14.53470 0.00000
+ 416 14.70011 0.00000 14.70011 0.00000
+ 417 14.72418 0.00000 14.72418 0.00000
+ 418 14.83288 0.00000 14.83288 0.00000
+ 419 14.88138 0.00000 14.88138 0.00000
+ 420 14.94461 0.00000 14.94461 0.00000
+ 421 15.04896 0.00000 15.04896 0.00000
+ 422 15.12266 0.00000 15.12266 0.00000
+ 423 15.15874 0.00000 15.15874 0.00000
+ 424 15.24423 0.00000 15.24423 0.00000
+ 425 15.26201 0.00000 15.26201 0.00000
+ 426 15.38944 0.00000 15.38944 0.00000
+ 427 15.42765 0.00000 15.42765 0.00000
+ 428 15.44945 0.00000 15.44945 0.00000
+ 429 15.45804 0.00000 15.45804 0.00000
+ 430 15.55422 0.00000 15.55422 0.00000
+ 431 15.62567 0.00000 15.62567 0.00000
+ 432 15.66723 0.00000 15.66723 0.00000
+ 433 15.68307 0.00000 15.68307 0.00000
+ 434 15.73613 0.00000 15.73613 0.00000
+ 435 15.89986 0.00000 15.89986 0.00000
+ 436 15.92302 0.00000 15.92302 0.00000
+ 437 15.95029 0.00000 15.95029 0.00000
+ 438 16.20351 0.00000 16.20351 0.00000
+ 439 16.26871 0.00000 16.26871 0.00000
+ 440 16.31012 0.00000 16.31012 0.00000
+ 441 16.34938 0.00000 16.34938 0.00000
+ 442 16.37977 0.00000 16.37977 0.00000
+ 443 16.40422 0.00000 16.40422 0.00000
+ 444 16.44053 0.00000 16.44053 0.00000
+ 445 16.47402 0.00000 16.47402 0.00000
+ 446 16.52805 0.00000 16.52805 0.00000
+ 447 16.53434 0.00000 16.53434 0.00000
+ 448 16.59106 0.00000 16.59106 0.00000
+ 449 16.73007 0.00000 16.73007 0.00000
+ 450 16.79996 0.00000 16.79996 0.00000
+ 451 16.84684 0.00000 16.84684 0.00000
+ 452 16.85269 0.00000 16.85269 0.00000
+ 453 16.94396 0.00000 16.94396 0.00000
+ 454 16.96037 0.00000 16.96037 0.00000
+ 455 17.03114 0.00000 17.03114 0.00000
+ 456 17.07933 0.00000 17.07933 0.00000
+ 457 17.08322 0.00000 17.08322 0.00000
+ 458 17.11529 0.00000 17.11529 0.00000
+ 459 17.11712 0.00000 17.11712 0.00000
+ 460 17.19078 0.00000 17.19078 0.00000
+ 461 17.25819 0.00000 17.25819 0.00000
+ 462 17.30710 0.00000 17.30710 0.00000
+ 463 17.34334 0.00000 17.34334 0.00000
+ 464 17.38839 0.00000 17.38839 0.00000
+ 465 17.58280 0.00000 17.58283 0.00000
+ 466 17.61039 0.00000 17.61056 0.00000
+
+Fermi level: 9.38358
+
+Gap: 2.484 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.18284 0.10127 0.01301
+ 1 Mg 0.01537 0.04422 -0.01591
+ 2 Mg -0.10312 0.07747 0.13298
+ 3 Mg 0.11659 -0.15027 0.07014
+ 4 Mg -0.01537 -0.04422 0.01591
+ 5 Mg 0.10891 -0.06068 -0.21217
+ 6 Mg -0.18284 -0.10127 -0.01301
+ 7 Mg 0.07425 -0.14562 0.12028
+ 8 Mg 0.21476 0.11539 0.03349
+ 9 Mg -0.11659 0.15027 -0.07014
+ 10 Mg 0.15460 0.09939 0.05480
+ 11 Mg 0.10312 -0.07747 -0.13298
+ 12 Mg 0.06789 0.04320 -0.10744
+ 13 Mg 0.05712 -0.06360 -0.17168
+ 14 Mg 0.10884 -0.19417 0.13770
+ 15 Mg 0.16824 0.06259 0.02452
+ 16 Mg -0.09940 0.14137 -0.10639
+ 17 Mg 0.10632 -0.05240 -0.17264
+ 18 Mg 0.00864 -0.11236 -0.01875
+ 19 Mg 0.07968 -0.02068 -0.16138
+ 20 Mg -0.06167 0.03037 -0.10240
+ 21 Mg 0.01170 -0.00129 -0.03183
+ 22 Mg 0.13387 -0.00910 -0.00394
+ 23 Mg -0.14203 -0.11890 0.00236
+ 24 Mg -0.02658 0.04905 -0.03313
+ 25 Mg 0.03188 0.00866 0.00777
+ 26 Mg 0.03207 -0.03620 -0.01028
+ 27 Mg -0.07968 0.02068 0.16138
+ 28 Mg -0.00864 0.11236 0.01875
+ 29 Mg 0.09940 -0.14137 0.10639
+ 30 Mg -0.16824 -0.06259 -0.02452
+ 31 Mg -0.10884 0.19417 -0.13770
+ 32 Mg -0.03789 0.16358 -0.11359
+ 33 Mg -0.03188 -0.00866 -0.00777
+ 34 Mg 0.02658 -0.04905 0.03313
+ 35 Mg -0.13387 0.00910 0.00394
+ 36 Mg -0.01170 0.00129 0.03183
+ 37 Mg 0.06167 -0.03037 0.10240
+ 38 Mg -0.21476 -0.11539 -0.03349
+ 39 Mg -0.07425 0.14562 -0.12028
+ 40 Mg -0.03207 0.03620 0.01028
+ 41 Mg -0.10891 0.06068 0.21217
+ 42 Mg -0.05712 0.06360 0.17168
+ 43 Mg -0.06789 -0.04320 0.10744
+ 44 Mg 0.03789 -0.16358 0.11359
+ 45 Mg -0.15460 -0.09939 -0.05480
+ 46 Mg -0.10632 0.05240 0.17264
+ 47 Mg 0.14203 0.11890 -0.00236
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O 0.02436 -0.12511 -0.02836
+ 50 O 0.13770 -0.02254 -0.03501
+ 51 O 0.04697 -0.00380 0.03916
+ 52 O -0.15619 0.00363 0.05362
+ 53 O 0.03963 0.00670 -0.02188
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O -0.02655 0.06410 0.00057
+ 56 O 0.15619 -0.00363 -0.05362
+ 57 O -0.05510 -0.07364 0.11669
+ 58 O 0.02434 0.00411 -0.01344
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.00251 -0.06816 0.01270
+ 61 O -0.13770 0.02254 0.03501
+ 62 O -0.14285 0.04018 -0.00741
+ 63 O -0.00000 0.00000 0.00000
+ 64 O -0.02436 0.12511 0.02836
+ 65 O 0.00297 0.00050 -0.00164
+ 66 O -0.00251 0.06816 -0.01270
+ 67 O -0.07388 0.15685 -0.08581
+ 68 O -0.10280 0.00758 -0.08667
+ 69 O -0.04697 0.00380 -0.03916
+ 70 O 0.00048 0.00008 -0.00027
+ 71 O 0.02655 -0.06410 -0.00057
+ 72 O -0.02159 -0.04014 -0.05140
+ 73 O 0.02229 -0.02119 0.13111
+ 74 O -0.03963 -0.00670 0.02188
+ 75 O 0.00394 0.12989 0.01273
+ 76 O -0.00000 0.00000 0.00000
+ 77 O -0.12158 -0.05058 0.09972
+ 78 O -0.02229 0.02119 -0.13111
+ 79 O 0.02159 0.04014 0.05140
+ 80 O -0.02434 -0.00411 0.01344
+ 81 O -0.00990 0.01006 -0.05962
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.09212 0.06139 -0.09187
+ 84 O 0.10280 -0.00758 0.08667
+ 85 O 0.07388 -0.15685 0.08581
+ 86 O -0.00000 0.00000 0.00000
+ 87 O -0.00297 -0.00050 0.00164
+ 88 O -0.09212 -0.06139 0.09187
+ 89 O 0.14285 -0.04018 0.00741
+ 90 O 0.00000 0.00000 0.00000
+ 91 O -0.00048 -0.00008 0.00027
+ 92 O 0.12158 0.05058 -0.09972
+ 93 O 0.05510 0.07364 -0.11669
+ 94 O -0.00394 -0.12989 -0.01273
+ 95 O 0.00990 -0.01006 0.05962
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296468 0.124641 7.799071 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576883 -2.173148 7.115359 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.162966 5.246834 7.799550 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.429925 2.904781 7.082793 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858158 0.139525 7.828658 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.705407 0.569088 6.375284 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.577743 -2.158264 7.144947 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.019995 -1.718972 5.711893 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.550200 -1.288416 4.276266 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.007525 5.229712 7.861225 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.602534 5.667769 6.428328 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.725515 2.887659 7.144468 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.857497 3.338299 5.689107 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.843690 3.764645 4.276696 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.451471 0.555205 6.422067 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856451 0.982658 4.993439 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.738282 1.421769 3.561000 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.174926 -1.719260 5.711165 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579196 -1.306317 4.272036 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.020135 -0.841295 2.847103 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.576525 5.669897 6.403218 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.128425 6.214345 5.248415 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.574638 6.540198 3.559017 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.321269 3.326421 5.711476 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.846833 3.534519 4.427616 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.115963 4.033949 2.791958 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.018290 1.011747 4.979995 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.457585 1.422330 3.557476 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858255 1.887352 2.132543 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.175733 -0.840734 2.843578 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.581000 -0.401623 1.411140 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.014020 0.025830 -0.017488 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.187501 6.107832 4.993298 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.834689 6.715202 3.612621 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.128108 7.214632 1.976963 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.293363 4.208953 2.845562 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.847150 4.534807 1.156164 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.857799 5.079254 0.001361 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.987650 1.869452 2.128313 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.457446 2.300007 0.692686 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731512 -0.430712 1.424584 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.142858 0.011948 0.029295 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.187387 6.984506 2.127883 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.576222 7.410853 0.715472 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.843576 4.641320 1.411281 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.321259 5.081382 -0.023749 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.574876 2.300295 0.693414 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.709809 7.422730 0.693103 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.298868 -0.166907 4.622741 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.429518 7.776238 3.934331 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.398254 4.944407 4.607595 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.132170 2.617568 3.921137 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.848138 -0.143362 4.619333 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.830370 7.667275 3.899724 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.898907 8.131583 2.483442 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.287014 8.558878 1.087094 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.676940 4.945862 4.602461 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.018271 2.654089 3.902003 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.601559 2.972913 2.470248 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.132105 3.491877 1.066464 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.861417 0.747943 1.781838 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.868755 1.161032 0.359203 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.700454 8.095062 2.502576 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.924623 8.693930 0.987079 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.704544 6.391271 8.165807 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.679528 5.804745 1.796984 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014778 6.246000 0.356230 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.549095 3.081876 2.504855 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.014841 3.517032 1.103749 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.585726 1.306339 8.205063 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.285589 0.724397 1.785246 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716573 1.183702 0.358653 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.454701 6.381504 8.199177 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.289175 6.828154 6.738955 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.703885 7.232119 5.300830 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.395665 5.803289 1.802118 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.856036 6.233333 0.397219 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.508991 1.263918 8.051802 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.170357 1.743222 6.778211 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.643348 2.055221 5.417500 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.431305 -0.579996 6.045376 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.928460 6.870575 6.892216 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.413379 7.257274 5.338115 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296053 4.503151 6.048349 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.017250 1.752989 6.744841 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.568288 2.190273 5.317485 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720878 -0.602667 6.045926 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.862689 4.515818 6.007360 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:00:18 69.610927 -2.94 +0.0000
+iter: 2 18:00:22 69.609671 -4.00 -3.28 -0.0000
+iter: 3 18:00:27 69.610536c -5.09 -3.28 +0.0000
+iter: 4 18:00:32 69.611523c -4.84 -3.37 +0.0000
+iter: 5 18:00:37 69.611879c -5.79 -3.78 +0.0000
+iter: 6 18:00:41 69.611961c -6.15 -4.13c +0.0000
+iter: 7 18:00:46 69.611965c -6.75 -4.33c +0.0000
+iter: 8 18:00:50 69.611980c -6.54 -4.49c +0.0000
+iter: 9 18:00:55 69.611980c -7.50c -4.77c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.704865, -6.617865, -3.303107) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1197.263550
+Potential: +1763.771234
+External: +0.000000
+XC: -507.603088
+Entropy (-ST): -0.138916
+Local: +10.776841
+SIC: +0.000000
+--------------------------
+Free energy: +69.542522
+Extrapolated: +69.611980
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.82315 1.00000 -68.82315 1.00000
+ 1 -67.20654 1.00000 -67.20654 1.00000
+ 2 -67.20631 1.00000 -67.20631 1.00000
+ 3 -67.19880 1.00000 -67.19880 1.00000
+ 4 -67.19875 1.00000 -67.19875 1.00000
+ 5 -67.19853 1.00000 -67.19853 1.00000
+ 6 -67.19785 1.00000 -67.19785 1.00000
+ 7 -66.75611 1.00000 -66.75611 1.00000
+ 8 -66.75477 1.00000 -66.75477 1.00000
+ 9 -66.75386 1.00000 -66.75386 1.00000
+ 10 -66.75331 1.00000 -66.75331 1.00000
+ 11 -66.74830 1.00000 -66.74830 1.00000
+ 12 -66.74767 1.00000 -66.74767 1.00000
+ 13 -66.74728 1.00000 -66.74728 1.00000
+ 14 -66.74715 1.00000 -66.74715 1.00000
+ 15 -66.74285 1.00000 -66.74285 1.00000
+ 16 -66.74240 1.00000 -66.74240 1.00000
+ 17 -66.74207 1.00000 -66.74207 1.00000
+ 18 -66.74183 1.00000 -66.74183 1.00000
+ 19 -66.73953 1.00000 -66.73953 1.00000
+ 20 -66.73861 1.00000 -66.73861 1.00000
+ 21 -66.73756 1.00000 -66.73756 1.00000
+ 22 -66.73721 1.00000 -66.73721 1.00000
+ 23 -66.71935 1.00000 -66.71935 1.00000
+ 24 -66.71844 1.00000 -66.71844 1.00000
+ 25 -66.71698 1.00000 -66.71698 1.00000
+ 26 -66.71658 1.00000 -66.71658 1.00000
+ 27 -66.70499 1.00000 -66.70499 1.00000
+ 28 -66.70467 1.00000 -66.70467 1.00000
+ 29 -66.70412 1.00000 -66.70412 1.00000
+ 30 -66.70412 1.00000 -66.70412 1.00000
+ 31 -66.63045 1.00000 -66.63045 1.00000
+ 32 -66.62999 1.00000 -66.62999 1.00000
+ 33 -66.62951 1.00000 -66.62951 1.00000
+ 34 -66.62950 1.00000 -66.62950 1.00000
+ 35 -66.61777 1.00000 -66.61777 1.00000
+ 36 -66.61757 1.00000 -66.61757 1.00000
+ 37 -66.60501 1.00000 -66.60501 1.00000
+ 38 -66.60476 1.00000 -66.60476 1.00000
+ 39 -66.57557 1.00000 -66.57557 1.00000
+ 40 -66.57518 1.00000 -66.57518 1.00000
+ 41 -66.57467 1.00000 -66.57467 1.00000
+ 42 -66.57465 1.00000 -66.57465 1.00000
+ 43 -66.45348 1.00000 -66.45348 1.00000
+ 44 -66.45335 1.00000 -66.45335 1.00000
+ 45 -66.42308 1.00000 -66.42308 1.00000
+ 46 -66.42230 1.00000 -66.42230 1.00000
+ 47 -66.42095 1.00000 -66.42095 1.00000
+ 48 -66.42059 1.00000 -66.42059 1.00000
+ 49 -35.57466 1.00000 -35.57466 1.00000
+ 50 -35.57237 1.00000 -35.57237 1.00000
+ 51 -35.57153 1.00000 -35.57153 1.00000
+ 52 -34.00916 1.00000 -34.00916 1.00000
+ 53 -34.00142 1.00000 -34.00142 1.00000
+ 54 -33.99977 1.00000 -33.99977 1.00000
+ 55 -33.99702 1.00000 -33.99702 1.00000
+ 56 -33.99223 1.00000 -33.99223 1.00000
+ 57 -33.99183 1.00000 -33.99183 1.00000
+ 58 -33.91623 1.00000 -33.91623 1.00000
+ 59 -33.91472 1.00000 -33.91472 1.00000
+ 60 -33.91441 1.00000 -33.91441 1.00000
+ 61 -33.91207 1.00000 -33.91207 1.00000
+ 62 -33.91004 1.00000 -33.91004 1.00000
+ 63 -33.90697 1.00000 -33.90697 1.00000
+ 64 -33.90653 1.00000 -33.90653 1.00000
+ 65 -33.90548 1.00000 -33.90548 1.00000
+ 66 -33.90546 1.00000 -33.90546 1.00000
+ 67 -33.90541 1.00000 -33.90541 1.00000
+ 68 -33.90441 1.00000 -33.90441 1.00000
+ 69 -33.90172 1.00000 -33.90172 1.00000
+ 70 -33.53782 1.00000 -33.53782 1.00000
+ 71 -33.52540 1.00000 -33.52540 1.00000
+ 72 -33.52345 1.00000 -33.52345 1.00000
+ 73 -33.51371 1.00000 -33.51371 1.00000
+ 74 -33.51360 1.00000 -33.51360 1.00000
+ 75 -33.51030 1.00000 -33.51030 1.00000
+ 76 -33.50985 1.00000 -33.50985 1.00000
+ 77 -33.50882 1.00000 -33.50882 1.00000
+ 78 -33.50776 1.00000 -33.50776 1.00000
+ 79 -33.50729 1.00000 -33.50729 1.00000
+ 80 -33.50637 1.00000 -33.50637 1.00000
+ 81 -33.50422 1.00000 -33.50422 1.00000
+ 82 -33.50212 1.00000 -33.50212 1.00000
+ 83 -33.50197 1.00000 -33.50197 1.00000
+ 84 -33.50054 1.00000 -33.50054 1.00000
+ 85 -33.49938 1.00000 -33.49938 1.00000
+ 86 -33.49603 1.00000 -33.49603 1.00000
+ 87 -33.49413 1.00000 -33.49413 1.00000
+ 88 -33.49324 1.00000 -33.49324 1.00000
+ 89 -33.49038 1.00000 -33.49038 1.00000
+ 90 -33.48970 1.00000 -33.48970 1.00000
+ 91 -33.48705 1.00000 -33.48705 1.00000
+ 92 -33.48609 1.00000 -33.48609 1.00000
+ 93 -33.48601 1.00000 -33.48601 1.00000
+ 94 -33.48414 1.00000 -33.48414 1.00000
+ 95 -33.48245 1.00000 -33.48245 1.00000
+ 96 -33.48147 1.00000 -33.48147 1.00000
+ 97 -33.48112 1.00000 -33.48112 1.00000
+ 98 -33.48075 1.00000 -33.48075 1.00000
+ 99 -33.48068 1.00000 -33.48068 1.00000
+ 100 -33.48021 1.00000 -33.48021 1.00000
+ 101 -33.47855 1.00000 -33.47855 1.00000
+ 102 -33.47515 1.00000 -33.47515 1.00000
+ 103 -33.47371 1.00000 -33.47371 1.00000
+ 104 -33.47353 1.00000 -33.47353 1.00000
+ 105 -33.47248 1.00000 -33.47248 1.00000
+ 106 -33.47166 1.00000 -33.47166 1.00000
+ 107 -33.47075 1.00000 -33.47075 1.00000
+ 108 -33.46930 1.00000 -33.46930 1.00000
+ 109 -33.46838 1.00000 -33.46838 1.00000
+ 110 -33.46789 1.00000 -33.46789 1.00000
+ 111 -33.46517 1.00000 -33.46517 1.00000
+ 112 -33.46437 1.00000 -33.46437 1.00000
+ 113 -33.46285 1.00000 -33.46285 1.00000
+ 114 -33.46273 1.00000 -33.46273 1.00000
+ 115 -33.46233 1.00000 -33.46233 1.00000
+ 116 -33.46154 1.00000 -33.46154 1.00000
+ 117 -33.46076 1.00000 -33.46076 1.00000
+ 118 -33.45953 1.00000 -33.45953 1.00000
+ 119 -33.45862 1.00000 -33.45862 1.00000
+ 120 -33.45778 1.00000 -33.45778 1.00000
+ 121 -33.45699 1.00000 -33.45699 1.00000
+ 122 -33.45652 1.00000 -33.45652 1.00000
+ 123 -33.45470 1.00000 -33.45470 1.00000
+ 124 -33.45343 1.00000 -33.45343 1.00000
+ 125 -33.45101 1.00000 -33.45101 1.00000
+ 126 -33.44985 1.00000 -33.44985 1.00000
+ 127 -33.44642 1.00000 -33.44642 1.00000
+ 128 -33.44600 1.00000 -33.44600 1.00000
+ 129 -33.44491 1.00000 -33.44491 1.00000
+ 130 -33.44450 1.00000 -33.44450 1.00000
+ 131 -33.44438 1.00000 -33.44438 1.00000
+ 132 -33.43762 1.00000 -33.43762 1.00000
+ 133 -33.43646 1.00000 -33.43646 1.00000
+ 134 -33.43239 1.00000 -33.43239 1.00000
+ 135 -33.43110 1.00000 -33.43110 1.00000
+ 136 -33.42846 1.00000 -33.42846 1.00000
+ 137 -33.42777 1.00000 -33.42777 1.00000
+ 138 -33.42479 1.00000 -33.42479 1.00000
+ 139 -33.42382 1.00000 -33.42382 1.00000
+ 140 -33.42345 1.00000 -33.42345 1.00000
+ 141 -33.42321 1.00000 -33.42321 1.00000
+ 142 -33.36700 1.00000 -33.36700 1.00000
+ 143 -33.36609 1.00000 -33.36609 1.00000
+ 144 -33.36602 1.00000 -33.36602 1.00000
+ 145 -33.36524 1.00000 -33.36524 1.00000
+ 146 -33.36504 1.00000 -33.36504 1.00000
+ 147 -33.36448 1.00000 -33.36448 1.00000
+ 148 -33.36267 1.00000 -33.36267 1.00000
+ 149 -33.36228 1.00000 -33.36228 1.00000
+ 150 -33.36038 1.00000 -33.36038 1.00000
+ 151 -33.35988 1.00000 -33.35988 1.00000
+ 152 -33.35936 1.00000 -33.35936 1.00000
+ 153 -33.35929 1.00000 -33.35929 1.00000
+ 154 -33.35530 1.00000 -33.35530 1.00000
+ 155 -33.35437 1.00000 -33.35437 1.00000
+ 156 -33.35185 1.00000 -33.35185 1.00000
+ 157 -33.35152 1.00000 -33.35152 1.00000
+ 158 -33.34803 1.00000 -33.34803 1.00000
+ 159 -33.34710 1.00000 -33.34710 1.00000
+ 160 -33.34272 1.00000 -33.34272 1.00000
+ 161 -33.34191 1.00000 -33.34191 1.00000
+ 162 -33.33921 1.00000 -33.33921 1.00000
+ 163 -33.33918 1.00000 -33.33918 1.00000
+ 164 -33.33496 1.00000 -33.33496 1.00000
+ 165 -33.33411 1.00000 -33.33411 1.00000
+ 166 -33.31408 1.00000 -33.31408 1.00000
+ 167 -33.31273 1.00000 -33.31273 1.00000
+ 168 -33.31220 1.00000 -33.31220 1.00000
+ 169 -33.31211 1.00000 -33.31211 1.00000
+ 170 -33.30884 1.00000 -33.30884 1.00000
+ 171 -33.30873 1.00000 -33.30873 1.00000
+ 172 -33.30813 1.00000 -33.30813 1.00000
+ 173 -33.30795 1.00000 -33.30795 1.00000
+ 174 -33.30794 1.00000 -33.30794 1.00000
+ 175 -33.30782 1.00000 -33.30782 1.00000
+ 176 -33.30749 1.00000 -33.30749 1.00000
+ 177 -33.30748 1.00000 -33.30748 1.00000
+ 178 -33.19108 1.00000 -33.19108 1.00000
+ 179 -33.19086 1.00000 -33.19086 1.00000
+ 180 -33.18795 1.00000 -33.18795 1.00000
+ 181 -33.18736 1.00000 -33.18736 1.00000
+ 182 -33.18677 1.00000 -33.18677 1.00000
+ 183 -33.18630 1.00000 -33.18630 1.00000
+ 184 -33.17330 1.00000 -33.17330 1.00000
+ 185 -33.17156 1.00000 -33.17156 1.00000
+ 186 -33.16037 1.00000 -33.16037 1.00000
+ 187 -33.15844 1.00000 -33.15844 1.00000
+ 188 -33.15801 1.00000 -33.15801 1.00000
+ 189 -33.15766 1.00000 -33.15766 1.00000
+ 190 -33.15612 1.00000 -33.15612 1.00000
+ 191 -33.15519 1.00000 -33.15519 1.00000
+ 192 -33.15471 1.00000 -33.15471 1.00000
+ 193 -33.15350 1.00000 -33.15350 1.00000
+ 194 -33.14411 1.00000 -33.14411 1.00000
+ 195 -33.14389 1.00000 -33.14389 1.00000
+ 196 -14.36332 1.00000 -14.36332 1.00000
+ 197 -13.95325 1.00000 -13.95325 1.00000
+ 198 -13.88327 1.00000 -13.88327 1.00000
+ 199 -13.88045 1.00000 -13.88045 1.00000
+ 200 -13.86718 1.00000 -13.86718 1.00000
+ 201 -13.84590 1.00000 -13.84590 1.00000
+ 202 -13.83319 1.00000 -13.83319 1.00000
+ 203 -13.75666 1.00000 -13.75666 1.00000
+ 204 -13.74869 1.00000 -13.74869 1.00000
+ 205 -13.71294 1.00000 -13.71294 1.00000
+ 206 -13.70824 1.00000 -13.70824 1.00000
+ 207 -13.70067 1.00000 -13.70067 1.00000
+ 208 -13.62849 1.00000 -13.62849 1.00000
+ 209 -13.62028 1.00000 -13.62028 1.00000
+ 210 -13.56537 1.00000 -13.56537 1.00000
+ 211 -13.51898 1.00000 -13.51898 1.00000
+ 212 -13.51254 1.00000 -13.51254 1.00000
+ 213 -13.44763 1.00000 -13.44763 1.00000
+ 214 -13.42387 1.00000 -13.42387 1.00000
+ 215 -13.40384 1.00000 -13.40384 1.00000
+ 216 -13.38942 1.00000 -13.38942 1.00000
+ 217 -13.35590 1.00000 -13.35590 1.00000
+ 218 -13.35517 1.00000 -13.35517 1.00000
+ 219 -13.35221 1.00000 -13.35221 1.00000
+ 220 -13.32323 1.00000 -13.32323 1.00000
+ 221 -13.31994 1.00000 -13.31994 1.00000
+ 222 -13.31119 1.00000 -13.31119 1.00000
+ 223 -13.30164 1.00000 -13.30164 1.00000
+ 224 -13.29642 1.00000 -13.29642 1.00000
+ 225 -13.23053 1.00000 -13.23053 1.00000
+ 226 -13.21002 1.00000 -13.21002 1.00000
+ 227 -13.20296 1.00000 -13.20296 1.00000
+ 228 -13.19286 1.00000 -13.19286 1.00000
+ 229 -13.17909 1.00000 -13.17909 1.00000
+ 230 -13.15967 1.00000 -13.15967 1.00000
+ 231 -13.15131 1.00000 -13.15131 1.00000
+ 232 -13.13670 1.00000 -13.13670 1.00000
+ 233 -13.12619 1.00000 -13.12619 1.00000
+ 234 -13.11707 1.00000 -13.11707 1.00000
+ 235 -13.11226 1.00000 -13.11226 1.00000
+ 236 -13.09667 1.00000 -13.09667 1.00000
+ 237 -13.08855 1.00000 -13.08855 1.00000
+ 238 -13.08234 1.00000 -13.08234 1.00000
+ 239 -13.05148 1.00000 -13.05148 1.00000
+ 240 -13.04217 1.00000 -13.04217 1.00000
+ 241 -13.03093 1.00000 -13.03093 1.00000
+ 242 -13.00371 1.00000 -13.00371 1.00000
+ 243 0.41896 1.00000 0.41896 1.00000
+ 244 0.42410 1.00000 0.42410 1.00000
+ 245 0.42529 1.00000 0.42529 1.00000
+ 246 0.50196 1.00000 0.50196 1.00000
+ 247 0.87451 1.00000 0.87451 1.00000
+ 248 0.90500 1.00000 0.90500 1.00000
+ 249 0.90638 1.00000 0.90638 1.00000
+ 250 0.90868 1.00000 0.90868 1.00000
+ 251 1.23041 1.00000 1.23041 1.00000
+ 252 1.24599 1.00000 1.24599 1.00000
+ 253 1.39209 1.00000 1.39209 1.00000
+ 254 1.41847 1.00000 1.41847 1.00000
+ 255 1.41921 1.00000 1.41921 1.00000
+ 256 1.46413 1.00000 1.46413 1.00000
+ 257 1.46991 1.00000 1.46991 1.00000
+ 258 1.47888 1.00000 1.47888 1.00000
+ 259 1.54624 1.00000 1.54624 1.00000
+ 260 1.56865 1.00000 1.56865 1.00000
+ 261 1.59132 1.00000 1.59132 1.00000
+ 262 1.59544 1.00000 1.59544 1.00000
+ 263 1.61671 1.00000 1.61671 1.00000
+ 264 1.62820 1.00000 1.62820 1.00000
+ 265 1.64049 1.00000 1.64049 1.00000
+ 266 1.64789 1.00000 1.64789 1.00000
+ 267 1.66699 1.00000 1.66699 1.00000
+ 268 1.70872 1.00000 1.70872 1.00000
+ 269 1.73980 1.00000 1.73980 1.00000
+ 270 1.75283 1.00000 1.75283 1.00000
+ 271 1.79531 1.00000 1.79531 1.00000
+ 272 1.81285 1.00000 1.81285 1.00000
+ 273 1.83394 1.00000 1.83394 1.00000
+ 274 1.87310 1.00000 1.87310 1.00000
+ 275 1.87314 1.00000 1.87314 1.00000
+ 276 1.96199 1.00000 1.96199 1.00000
+ 277 2.04365 1.00000 2.04365 1.00000
+ 278 2.06382 1.00000 2.06382 1.00000
+ 279 2.13524 1.00000 2.13524 1.00000
+ 280 2.16538 1.00000 2.16538 1.00000
+ 281 2.21211 1.00000 2.21211 1.00000
+ 282 2.26365 1.00000 2.26365 1.00000
+ 283 2.31794 1.00000 2.31794 1.00000
+ 284 2.36768 1.00000 2.36768 1.00000
+ 285 2.42195 1.00000 2.42195 1.00000
+ 286 2.49210 1.00000 2.49210 1.00000
+ 287 2.51226 1.00000 2.51226 1.00000
+ 288 2.52018 1.00000 2.52018 1.00000
+ 289 2.56748 1.00000 2.56748 1.00000
+ 290 2.57713 1.00000 2.57713 1.00000
+ 291 2.60070 1.00000 2.60070 1.00000
+ 292 2.67847 1.00000 2.67847 1.00000
+ 293 2.72242 1.00000 2.72242 1.00000
+ 294 2.72919 1.00000 2.72919 1.00000
+ 295 2.78628 1.00000 2.78628 1.00000
+ 296 2.82327 1.00000 2.82327 1.00000
+ 297 2.82707 1.00000 2.82707 1.00000
+ 298 2.88127 1.00000 2.88127 1.00000
+ 299 2.95543 1.00000 2.95543 1.00000
+ 300 3.02277 1.00000 3.02277 1.00000
+ 301 3.03589 1.00000 3.03589 1.00000
+ 302 3.15262 1.00000 3.15262 1.00000
+ 303 3.22212 1.00000 3.22212 1.00000
+ 304 3.23610 1.00000 3.23610 1.00000
+ 305 3.36826 1.00000 3.36826 1.00000
+ 306 3.36846 1.00000 3.36846 1.00000
+ 307 3.42653 1.00000 3.42653 1.00000
+ 308 3.42764 1.00000 3.42764 1.00000
+ 309 3.50440 1.00000 3.50440 1.00000
+ 310 3.62126 1.00000 3.62126 1.00000
+ 311 3.62649 1.00000 3.62649 1.00000
+ 312 3.68403 1.00000 3.68403 1.00000
+ 313 3.74458 1.00000 3.74458 1.00000
+ 314 4.02647 1.00000 4.02647 1.00000
+ 315 4.08391 1.00000 4.08391 1.00000
+ 316 4.09903 1.00000 4.09903 1.00000
+ 317 4.10318 1.00000 4.10318 1.00000
+ 318 4.11022 1.00000 4.11022 1.00000
+ 319 4.11644 1.00000 4.11644 1.00000
+ 320 4.14203 1.00000 4.14203 1.00000
+ 321 4.14360 1.00000 4.14360 1.00000
+ 322 4.19089 1.00000 4.19089 1.00000
+ 323 4.19230 1.00000 4.19230 1.00000
+ 324 4.22167 1.00000 4.22167 1.00000
+ 325 4.22474 1.00000 4.22474 1.00000
+ 326 4.23918 1.00000 4.23918 1.00000
+ 327 4.26675 1.00000 4.26675 1.00000
+ 328 4.33354 1.00000 4.33354 1.00000
+ 329 4.34242 1.00000 4.34242 1.00000
+ 330 4.35404 1.00000 4.35404 1.00000
+ 331 4.36724 1.00000 4.36724 1.00000
+ 332 4.38016 1.00000 4.38016 1.00000
+ 333 4.39707 1.00000 4.39707 1.00000
+ 334 4.41503 1.00000 4.41503 1.00000
+ 335 4.41829 1.00000 4.41829 1.00000
+ 336 4.42012 1.00000 4.42012 1.00000
+ 337 4.42802 1.00000 4.42802 1.00000
+ 338 4.43518 1.00000 4.43518 1.00000
+ 339 4.44869 1.00000 4.44869 1.00000
+ 340 4.46133 1.00000 4.46133 1.00000
+ 341 4.48152 1.00000 4.48152 1.00000
+ 342 4.51291 1.00000 4.51291 1.00000
+ 343 4.53302 1.00000 4.53302 1.00000
+ 344 4.55223 1.00000 4.55223 1.00000
+ 345 4.55463 1.00000 4.55463 1.00000
+ 346 4.55735 1.00000 4.55735 1.00000
+ 347 4.58623 1.00000 4.58623 1.00000
+ 348 4.65480 1.00000 4.65480 1.00000
+ 349 4.66072 1.00000 4.66072 1.00000
+ 350 4.68162 1.00000 4.68162 1.00000
+ 351 4.69622 1.00000 4.69622 1.00000
+ 352 4.70584 1.00000 4.70584 1.00000
+ 353 4.72563 1.00000 4.72563 1.00000
+ 354 4.74483 1.00000 4.74483 1.00000
+ 355 4.75244 1.00000 4.75244 1.00000
+ 356 4.76188 1.00000 4.76188 1.00000
+ 357 4.78915 1.00000 4.78915 1.00000
+ 358 4.80917 1.00000 4.80917 1.00000
+ 359 4.81421 1.00000 4.81421 1.00000
+ 360 4.82748 1.00000 4.82748 1.00000
+ 361 4.85029 1.00000 4.85029 1.00000
+ 362 4.85532 1.00000 4.85532 1.00000
+ 363 4.91967 1.00000 4.91967 1.00000
+ 364 4.96852 1.00000 4.96852 1.00000
+ 365 4.96884 1.00000 4.96884 1.00000
+ 366 4.98056 1.00000 4.98056 1.00000
+ 367 4.98387 1.00000 4.98387 1.00000
+ 368 4.98405 1.00000 4.98405 1.00000
+ 369 5.00453 1.00000 5.00453 1.00000
+ 370 5.08093 1.00000 5.08093 1.00000
+ 371 5.08584 1.00000 5.08584 1.00000
+ 372 5.10838 1.00000 5.10838 1.00000
+ 373 5.18332 1.00000 5.18332 1.00000
+ 374 5.19513 1.00000 5.19513 1.00000
+ 375 5.22291 1.00000 5.22291 1.00000
+ 376 5.24120 1.00000 5.24120 1.00000
+ 377 5.28095 1.00000 5.28095 1.00000
+ 378 5.28348 1.00000 5.28348 1.00000
+ 379 5.35679 1.00000 5.35679 1.00000
+ 380 5.42820 1.00000 5.42820 1.00000
+ 381 5.43142 1.00000 5.43142 1.00000
+ 382 5.45037 1.00000 5.45037 1.00000
+ 383 5.48640 1.00000 5.48640 1.00000
+ 384 6.85916 1.00000 6.85916 1.00000
+ 385 9.36992 0.49987 9.36992 0.49987
+ 386 10.34162 0.00006 10.34162 0.00006
+ 387 10.37806 0.00004 10.37806 0.00004
+ 388 10.41769 0.00003 10.41769 0.00003
+ 389 11.79601 0.00000 11.79601 0.00000
+ 390 12.04730 0.00000 12.04730 0.00000
+ 391 12.35091 0.00000 12.35091 0.00000
+ 392 12.36698 0.00000 12.36698 0.00000
+ 393 12.40029 0.00000 12.40029 0.00000
+ 394 12.54474 0.00000 12.54474 0.00000
+ 395 12.70356 0.00000 12.70356 0.00000
+ 396 12.71949 0.00000 12.71949 0.00000
+ 397 12.72111 0.00000 12.72111 0.00000
+ 398 12.87069 0.00000 12.87069 0.00000
+ 399 12.98533 0.00000 12.98533 0.00000
+ 400 12.99338 0.00000 12.99338 0.00000
+ 401 13.27919 0.00000 13.27919 0.00000
+ 402 13.33756 0.00000 13.33756 0.00000
+ 403 13.49628 0.00000 13.49628 0.00000
+ 404 13.67900 0.00000 13.67900 0.00000
+ 405 13.74434 0.00000 13.74434 0.00000
+ 406 14.00048 0.00000 14.00048 0.00000
+ 407 14.01435 0.00000 14.01435 0.00000
+ 408 14.04729 0.00000 14.04729 0.00000
+ 409 14.06536 0.00000 14.06536 0.00000
+ 410 14.07388 0.00000 14.07388 0.00000
+ 411 14.13534 0.00000 14.13534 0.00000
+ 412 14.13777 0.00000 14.13777 0.00000
+ 413 14.43859 0.00000 14.43859 0.00000
+ 414 14.50749 0.00000 14.50749 0.00000
+ 415 14.51943 0.00000 14.51943 0.00000
+ 416 14.71073 0.00000 14.71073 0.00000
+ 417 14.73232 0.00000 14.73232 0.00000
+ 418 14.83563 0.00000 14.83563 0.00000
+ 419 14.87651 0.00000 14.87651 0.00000
+ 420 14.93500 0.00000 14.93500 0.00000
+ 421 15.04362 0.00000 15.04362 0.00000
+ 422 15.12339 0.00000 15.12339 0.00000
+ 423 15.15533 0.00000 15.15533 0.00000
+ 424 15.23547 0.00000 15.23547 0.00000
+ 425 15.26432 0.00000 15.26432 0.00000
+ 426 15.38436 0.00000 15.38436 0.00000
+ 427 15.41572 0.00000 15.41572 0.00000
+ 428 15.45320 0.00000 15.45320 0.00000
+ 429 15.46092 0.00000 15.46092 0.00000
+ 430 15.57399 0.00000 15.57399 0.00000
+ 431 15.61285 0.00000 15.61285 0.00000
+ 432 15.64186 0.00000 15.64186 0.00000
+ 433 15.71050 0.00000 15.71050 0.00000
+ 434 15.72686 0.00000 15.72686 0.00000
+ 435 15.91160 0.00000 15.91160 0.00000
+ 436 15.93444 0.00000 15.93444 0.00000
+ 437 15.96532 0.00000 15.96532 0.00000
+ 438 16.20616 0.00000 16.20616 0.00000
+ 439 16.27155 0.00000 16.27155 0.00000
+ 440 16.29390 0.00000 16.29390 0.00000
+ 441 16.35199 0.00000 16.35199 0.00000
+ 442 16.37618 0.00000 16.37618 0.00000
+ 443 16.41601 0.00000 16.41601 0.00000
+ 444 16.43761 0.00000 16.43761 0.00000
+ 445 16.49259 0.00000 16.49259 0.00000
+ 446 16.52878 0.00000 16.52878 0.00000
+ 447 16.54786 0.00000 16.54786 0.00000
+ 448 16.59865 0.00000 16.59865 0.00000
+ 449 16.72993 0.00000 16.72993 0.00000
+ 450 16.82985 0.00000 16.82985 0.00000
+ 451 16.83674 0.00000 16.83674 0.00000
+ 452 16.85093 0.00000 16.85093 0.00000
+ 453 16.93996 0.00000 16.93996 0.00000
+ 454 16.96241 0.00000 16.96241 0.00000
+ 455 17.01950 0.00000 17.01950 0.00000
+ 456 17.07898 0.00000 17.07898 0.00000
+ 457 17.09586 0.00000 17.09586 0.00000
+ 458 17.11039 0.00000 17.11039 0.00000
+ 459 17.11468 0.00000 17.11468 0.00000
+ 460 17.18993 0.00000 17.18993 0.00000
+ 461 17.26372 0.00000 17.26373 0.00000
+ 462 17.30369 0.00000 17.30369 0.00000
+ 463 17.35015 0.00000 17.35019 0.00000
+ 464 17.35982 0.00000 17.35982 0.00000
+ 465 17.40710 0.00000 17.40710 0.00000
+ 466 17.60067 0.00000 17.60067 0.00000
+
+Fermi level: 9.36987
+
+Gap: 2.511 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.05754 0.02863 -0.02315
+ 1 Mg 0.00126 -0.02061 -0.00082
+ 2 Mg -0.03857 0.01738 -0.08353
+ 3 Mg 0.03381 0.05456 -0.08323
+ 4 Mg -0.00126 0.02061 0.00082
+ 5 Mg 0.11386 0.01160 -0.15719
+ 6 Mg -0.05754 -0.02863 0.02315
+ 7 Mg 0.03168 -0.02938 0.03747
+ 8 Mg 0.19004 0.03977 -0.01058
+ 9 Mg -0.03381 -0.05456 0.08323
+ 10 Mg -0.06945 -0.05344 0.06084
+ 11 Mg 0.03857 -0.01738 0.08353
+ 12 Mg 0.02240 0.01414 -0.00033
+ 13 Mg -0.09866 0.02503 0.03196
+ 14 Mg 0.09667 -0.16157 0.12564
+ 15 Mg 0.06851 -0.05777 -0.00001
+ 16 Mg -0.02264 0.03091 -0.04247
+ 17 Mg 0.05520 -0.00957 -0.03909
+ 18 Mg -0.00006 -0.01085 -0.00343
+ 19 Mg 0.01962 0.07266 -0.04864
+ 20 Mg 0.00115 -0.00370 0.00095
+ 21 Mg -0.01826 0.01937 0.05180
+ 22 Mg 0.01506 -0.00781 -0.02035
+ 23 Mg 0.05429 -0.01473 0.07485
+ 24 Mg 0.04535 -0.06477 0.06232
+ 25 Mg -0.04711 -0.03042 -0.01571
+ 26 Mg -0.00392 0.02016 0.00229
+ 27 Mg -0.01962 -0.07266 0.04864
+ 28 Mg 0.00006 0.01085 0.00343
+ 29 Mg 0.02264 -0.03091 0.04247
+ 30 Mg -0.06851 0.05777 0.00001
+ 31 Mg -0.09667 0.16157 -0.12564
+ 32 Mg 0.09966 -0.03200 0.00955
+ 33 Mg 0.04711 0.03042 0.01571
+ 34 Mg -0.04535 0.06477 -0.06232
+ 35 Mg -0.01506 0.00781 0.02035
+ 36 Mg 0.01826 -0.01937 -0.05180
+ 37 Mg -0.00115 0.00370 -0.00095
+ 38 Mg -0.19004 -0.03977 0.01058
+ 39 Mg -0.03168 0.02938 -0.03747
+ 40 Mg 0.00392 -0.02016 -0.00229
+ 41 Mg -0.11386 -0.01160 0.15719
+ 42 Mg 0.09866 -0.02503 -0.03196
+ 43 Mg -0.02240 -0.01414 0.00033
+ 44 Mg -0.09966 0.03200 -0.00955
+ 45 Mg 0.06945 0.05344 -0.06084
+ 46 Mg -0.05520 0.00957 0.03909
+ 47 Mg -0.05429 0.01473 -0.07485
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.01821 -0.13474 -0.01862
+ 50 O 0.08018 -0.02167 -0.03138
+ 51 O -0.01485 0.01155 0.00115
+ 52 O -0.14867 -0.01881 0.01881
+ 53 O 0.13903 0.02350 -0.07675
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O 0.01329 0.03503 -0.00220
+ 56 O 0.14867 0.01881 -0.01881
+ 57 O -0.08610 -0.03809 0.11780
+ 58 O 0.08090 0.01367 -0.04466
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O 0.01735 -0.02985 -0.01471
+ 61 O -0.08018 0.02167 0.03138
+ 62 O -0.15026 -0.00186 0.01268
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.01821 0.13474 0.01862
+ 65 O -0.03621 -0.00612 0.01999
+ 66 O -0.01735 0.02985 0.01471
+ 67 O -0.02205 0.06835 -0.01901
+ 68 O -0.08925 0.04069 -0.09236
+ 69 O 0.01485 -0.01155 -0.00115
+ 70 O -0.01109 -0.00187 0.00612
+ 71 O -0.01329 -0.03503 0.00220
+ 72 O -0.00285 -0.02533 -0.01293
+ 73 O 0.04218 -0.04865 0.11835
+ 74 O -0.13903 -0.02350 0.07675
+ 75 O -0.00964 0.13619 0.01389
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.09468 -0.02232 0.11553
+ 78 O -0.04218 0.04865 -0.11835
+ 79 O 0.00285 0.02533 0.01293
+ 80 O -0.08090 -0.01367 0.04466
+ 81 O -0.00545 -0.01498 0.01006
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O 0.06058 0.04546 -0.04632
+ 84 O 0.08925 -0.04069 0.09236
+ 85 O 0.02205 -0.06835 0.01901
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O 0.03621 0.00612 -0.01999
+ 88 O -0.06058 -0.04546 0.04632
+ 89 O 0.15026 0.00186 -0.01268
+ 90 O -0.00000 -0.00000 0.00000
+ 91 O 0.01109 0.00187 -0.00612
+ 92 O 0.09468 0.02232 -0.11553
+ 93 O 0.08610 0.03809 -0.11780
+ 94 O 0.00964 -0.13619 -0.01389
+ 95 O 0.00545 0.01498 -0.01006
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.289457 0.127640 7.798042 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576307 -2.171730 7.114770 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.167450 5.250333 7.801533 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.425004 2.900610 7.082511 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857581 0.138107 7.829247 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.698914 0.566477 6.363440 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.570731 -2.161263 7.145975 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.017845 -1.723332 5.717273 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.537807 -1.282613 4.277685 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.012446 5.233883 7.861506 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.599350 5.670285 6.432179 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.729999 2.884159 7.142484 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854051 3.340688 5.684308 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.842732 3.762505 4.271617 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.457678 0.544249 6.429956 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.863111 0.982352 4.994653 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.742768 1.425734 3.556910 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.180044 -1.720209 5.705498 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579529 -1.311548 4.271039 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.017888 -0.839483 2.840971 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.573686 5.670985 6.398409 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.129852 6.216204 5.251560 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568336 6.539456 3.558434 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.318271 3.321657 5.713622 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.848275 3.532018 4.429461 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.118810 4.031367 2.791172 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019426 1.010618 4.979639 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.455339 1.420519 3.563608 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857921 1.892583 2.133540 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.180219 -0.844699 2.847669 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.574340 -0.401317 1.409926 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.020228 0.036787 -0.025377 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.189138 6.113111 4.989959 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.837535 6.717784 3.613407 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.129550 7.217133 1.975118 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.287061 4.209695 2.846145 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.848577 4.532947 1.153019 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.854961 5.078167 0.006170 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.975258 1.863649 2.126894 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.455296 2.304367 0.687306 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730377 -0.429583 1.424940 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.136365 0.014559 0.041139 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.188345 6.986646 2.132962 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.572776 7.408463 0.720270 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.841940 4.636040 1.414620 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.318076 5.078866 -0.027600 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.569758 2.301244 0.699081 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.712806 7.427494 0.690957 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.300530 -0.174484 4.621411 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.444932 7.780597 3.934122 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.397910 4.944708 4.608167 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.123013 2.617165 3.923927 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.844285 -0.142710 4.617206 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.829708 7.668652 3.899041 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.908064 8.131986 2.480652 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.283451 8.555283 1.094330 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.672715 4.946576 4.600129 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.019517 2.653034 3.901632 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.586145 2.968554 2.470457 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.123419 3.493402 1.065989 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.863080 0.755519 1.783168 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.867795 1.160869 0.359733 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.699209 8.096117 2.502947 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.932242 8.709241 0.977966 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.698502 6.392425 8.160618 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.679184 5.804443 1.796412 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014599 6.245970 0.356329 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.548433 3.080499 2.505538 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.014718 3.516540 1.103377 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.587295 1.304429 8.212721 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.281736 0.723745 1.787373 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716584 1.191562 0.359058 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.461692 6.379178 8.205301 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.287606 6.830064 6.731296 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.704007 7.232611 5.301202 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.391440 5.802575 1.804450 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.855467 6.232878 0.397151 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.500006 1.263684 8.038541 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.176399 1.742068 6.783400 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.650967 2.039910 5.426613 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.430344 -0.579834 6.044846 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.937445 6.870809 6.905476 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.404694 7.255749 5.338590 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295873 4.503182 6.048250 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.024242 1.755315 6.738716 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.564726 2.193868 5.310249 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720866 -0.610526 6.045521 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863258 4.516274 6.007428 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:01:03 69.575208 -3.03 -0.0000
+iter: 2 18:01:08 69.574224 -4.09 -3.33 -0.0000
+iter: 3 18:01:13 69.574895c -5.15 -3.34 +0.0000
+iter: 4 18:01:17 69.575971c -5.03 -3.42 +0.0000
+iter: 5 18:01:22 69.576159c -5.64 -3.77 +0.0000
+iter: 6 18:01:26 69.576204c -6.31 -4.23c +0.0000
+iter: 7 18:01:31 69.576216c -6.87 -4.39c +0.0000
+iter: 8 18:01:35 69.576220c -7.40c -4.64c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.803553, -6.754530, -3.523717) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1197.191256
+Potential: +1763.758707
+External: +0.000000
+XC: -507.556935
+Entropy (-ST): -0.138875
+Local: +10.635142
+SIC: +0.000000
+--------------------------
+Free energy: +69.506783
+Extrapolated: +69.576220
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.79593 1.00000 -68.79593 1.00000
+ 1 -67.24340 1.00000 -67.24340 1.00000
+ 2 -67.24316 1.00000 -67.24316 1.00000
+ 3 -67.23079 1.00000 -67.23079 1.00000
+ 4 -67.23079 1.00000 -67.23079 1.00000
+ 5 -67.23053 1.00000 -67.23053 1.00000
+ 6 -67.22985 1.00000 -67.22985 1.00000
+ 7 -66.74635 1.00000 -66.74635 1.00000
+ 8 -66.74498 1.00000 -66.74498 1.00000
+ 9 -66.74428 1.00000 -66.74428 1.00000
+ 10 -66.74362 1.00000 -66.74362 1.00000
+ 11 -66.73707 1.00000 -66.73707 1.00000
+ 12 -66.73578 1.00000 -66.73578 1.00000
+ 13 -66.73567 1.00000 -66.73567 1.00000
+ 14 -66.73526 1.00000 -66.73526 1.00000
+ 15 -66.73340 1.00000 -66.73340 1.00000
+ 16 -66.73325 1.00000 -66.73325 1.00000
+ 17 -66.73324 1.00000 -66.73324 1.00000
+ 18 -66.73298 1.00000 -66.73298 1.00000
+ 19 -66.73204 1.00000 -66.73204 1.00000
+ 20 -66.73101 1.00000 -66.73101 1.00000
+ 21 -66.73014 1.00000 -66.73014 1.00000
+ 22 -66.72967 1.00000 -66.72967 1.00000
+ 23 -66.71602 1.00000 -66.71602 1.00000
+ 24 -66.71526 1.00000 -66.71526 1.00000
+ 25 -66.71373 1.00000 -66.71373 1.00000
+ 26 -66.71351 1.00000 -66.71351 1.00000
+ 27 -66.70161 1.00000 -66.70161 1.00000
+ 28 -66.70129 1.00000 -66.70129 1.00000
+ 29 -66.70075 1.00000 -66.70075 1.00000
+ 30 -66.70072 1.00000 -66.70072 1.00000
+ 31 -66.62226 1.00000 -66.62226 1.00000
+ 32 -66.62179 1.00000 -66.62179 1.00000
+ 33 -66.62133 1.00000 -66.62133 1.00000
+ 34 -66.62132 1.00000 -66.62132 1.00000
+ 35 -66.60889 1.00000 -66.60889 1.00000
+ 36 -66.60867 1.00000 -66.60867 1.00000
+ 37 -66.59441 1.00000 -66.59441 1.00000
+ 38 -66.59384 1.00000 -66.59384 1.00000
+ 39 -66.59320 1.00000 -66.59320 1.00000
+ 40 -66.59318 1.00000 -66.59318 1.00000
+ 41 -66.59279 1.00000 -66.59279 1.00000
+ 42 -66.59273 1.00000 -66.59273 1.00000
+ 43 -66.45377 1.00000 -66.45377 1.00000
+ 44 -66.45369 1.00000 -66.45369 1.00000
+ 45 -66.43110 1.00000 -66.43110 1.00000
+ 46 -66.43035 1.00000 -66.43035 1.00000
+ 47 -66.42876 1.00000 -66.42876 1.00000
+ 48 -66.42841 1.00000 -66.42841 1.00000
+ 49 -35.54759 1.00000 -35.54759 1.00000
+ 50 -35.54484 1.00000 -35.54484 1.00000
+ 51 -35.54431 1.00000 -35.54431 1.00000
+ 52 -34.04487 1.00000 -34.04487 1.00000
+ 53 -34.03734 1.00000 -34.03734 1.00000
+ 54 -34.03104 1.00000 -34.03104 1.00000
+ 55 -34.02812 1.00000 -34.02812 1.00000
+ 56 -34.02327 1.00000 -34.02327 1.00000
+ 57 -34.02285 1.00000 -34.02285 1.00000
+ 58 -33.95251 1.00000 -33.95251 1.00000
+ 59 -33.95129 1.00000 -33.95129 1.00000
+ 60 -33.95058 1.00000 -33.95058 1.00000
+ 61 -33.94869 1.00000 -33.94869 1.00000
+ 62 -33.94197 1.00000 -33.94197 1.00000
+ 63 -33.93917 1.00000 -33.93917 1.00000
+ 64 -33.93874 1.00000 -33.93874 1.00000
+ 65 -33.93830 1.00000 -33.93830 1.00000
+ 66 -33.93750 1.00000 -33.93750 1.00000
+ 67 -33.93743 1.00000 -33.93743 1.00000
+ 68 -33.93738 1.00000 -33.93738 1.00000
+ 69 -33.93383 1.00000 -33.93383 1.00000
+ 70 -33.52780 1.00000 -33.52780 1.00000
+ 71 -33.51634 1.00000 -33.51634 1.00000
+ 72 -33.51295 1.00000 -33.51295 1.00000
+ 73 -33.50544 1.00000 -33.50544 1.00000
+ 74 -33.50439 1.00000 -33.50439 1.00000
+ 75 -33.50104 1.00000 -33.50104 1.00000
+ 76 -33.50088 1.00000 -33.50088 1.00000
+ 77 -33.49938 1.00000 -33.49938 1.00000
+ 78 -33.49865 1.00000 -33.49865 1.00000
+ 79 -33.49728 1.00000 -33.49728 1.00000
+ 80 -33.49695 1.00000 -33.49695 1.00000
+ 81 -33.49488 1.00000 -33.49488 1.00000
+ 82 -33.49407 1.00000 -33.49407 1.00000
+ 83 -33.49322 1.00000 -33.49322 1.00000
+ 84 -33.49315 1.00000 -33.49315 1.00000
+ 85 -33.49222 1.00000 -33.49222 1.00000
+ 86 -33.48929 1.00000 -33.48929 1.00000
+ 87 -33.48818 1.00000 -33.48818 1.00000
+ 88 -33.48730 1.00000 -33.48730 1.00000
+ 89 -33.48604 1.00000 -33.48604 1.00000
+ 90 -33.48201 1.00000 -33.48201 1.00000
+ 91 -33.47752 1.00000 -33.47752 1.00000
+ 92 -33.47722 1.00000 -33.47722 1.00000
+ 93 -33.47705 1.00000 -33.47705 1.00000
+ 94 -33.47527 1.00000 -33.47527 1.00000
+ 95 -33.47440 1.00000 -33.47440 1.00000
+ 96 -33.47251 1.00000 -33.47251 1.00000
+ 97 -33.47232 1.00000 -33.47232 1.00000
+ 98 -33.47224 1.00000 -33.47224 1.00000
+ 99 -33.47149 1.00000 -33.47149 1.00000
+ 100 -33.47113 1.00000 -33.47113 1.00000
+ 101 -33.46908 1.00000 -33.46908 1.00000
+ 102 -33.46760 1.00000 -33.46760 1.00000
+ 103 -33.46599 1.00000 -33.46599 1.00000
+ 104 -33.46534 1.00000 -33.46534 1.00000
+ 105 -33.46497 1.00000 -33.46497 1.00000
+ 106 -33.46426 1.00000 -33.46426 1.00000
+ 107 -33.46422 1.00000 -33.46422 1.00000
+ 108 -33.46340 1.00000 -33.46340 1.00000
+ 109 -33.46284 1.00000 -33.46284 1.00000
+ 110 -33.45909 1.00000 -33.45909 1.00000
+ 111 -33.45838 1.00000 -33.45838 1.00000
+ 112 -33.45678 1.00000 -33.45678 1.00000
+ 113 -33.45662 1.00000 -33.45662 1.00000
+ 114 -33.45643 1.00000 -33.45643 1.00000
+ 115 -33.45494 1.00000 -33.45494 1.00000
+ 116 -33.45493 1.00000 -33.45493 1.00000
+ 117 -33.45417 1.00000 -33.45417 1.00000
+ 118 -33.45233 1.00000 -33.45233 1.00000
+ 119 -33.45207 1.00000 -33.45207 1.00000
+ 120 -33.45086 1.00000 -33.45086 1.00000
+ 121 -33.45036 1.00000 -33.45036 1.00000
+ 122 -33.44896 1.00000 -33.44896 1.00000
+ 123 -33.44719 1.00000 -33.44719 1.00000
+ 124 -33.44536 1.00000 -33.44536 1.00000
+ 125 -33.44496 1.00000 -33.44496 1.00000
+ 126 -33.44224 1.00000 -33.44224 1.00000
+ 127 -33.44193 1.00000 -33.44193 1.00000
+ 128 -33.44150 1.00000 -33.44150 1.00000
+ 129 -33.43962 1.00000 -33.43962 1.00000
+ 130 -33.43895 1.00000 -33.43895 1.00000
+ 131 -33.43554 1.00000 -33.43554 1.00000
+ 132 -33.43235 1.00000 -33.43235 1.00000
+ 133 -33.43227 1.00000 -33.43227 1.00000
+ 134 -33.42831 1.00000 -33.42831 1.00000
+ 135 -33.42682 1.00000 -33.42682 1.00000
+ 136 -33.42376 1.00000 -33.42376 1.00000
+ 137 -33.42363 1.00000 -33.42363 1.00000
+ 138 -33.42003 1.00000 -33.42003 1.00000
+ 139 -33.41881 1.00000 -33.41881 1.00000
+ 140 -33.41864 1.00000 -33.41864 1.00000
+ 141 -33.41845 1.00000 -33.41845 1.00000
+ 142 -33.35903 1.00000 -33.35903 1.00000
+ 143 -33.35813 1.00000 -33.35813 1.00000
+ 144 -33.35803 1.00000 -33.35803 1.00000
+ 145 -33.35731 1.00000 -33.35731 1.00000
+ 146 -33.35662 1.00000 -33.35662 1.00000
+ 147 -33.35597 1.00000 -33.35597 1.00000
+ 148 -33.35422 1.00000 -33.35422 1.00000
+ 149 -33.35387 1.00000 -33.35387 1.00000
+ 150 -33.35277 1.00000 -33.35277 1.00000
+ 151 -33.35218 1.00000 -33.35218 1.00000
+ 152 -33.35170 1.00000 -33.35170 1.00000
+ 153 -33.35164 1.00000 -33.35164 1.00000
+ 154 -33.34669 1.00000 -33.34669 1.00000
+ 155 -33.34590 1.00000 -33.34590 1.00000
+ 156 -33.34252 1.00000 -33.34252 1.00000
+ 157 -33.34225 1.00000 -33.34225 1.00000
+ 158 -33.33981 1.00000 -33.33981 1.00000
+ 159 -33.33886 1.00000 -33.33886 1.00000
+ 160 -33.33287 1.00000 -33.33287 1.00000
+ 161 -33.33266 1.00000 -33.33266 1.00000
+ 162 -33.33221 1.00000 -33.33221 1.00000
+ 163 -33.33211 1.00000 -33.33211 1.00000
+ 164 -33.32922 1.00000 -33.32922 1.00000
+ 165 -33.32769 1.00000 -33.32769 1.00000
+ 166 -33.32682 1.00000 -33.32682 1.00000
+ 167 -33.32637 1.00000 -33.32637 1.00000
+ 168 -33.32627 1.00000 -33.32627 1.00000
+ 169 -33.32602 1.00000 -33.32602 1.00000
+ 170 -33.32543 1.00000 -33.32543 1.00000
+ 171 -33.32539 1.00000 -33.32539 1.00000
+ 172 -33.32517 1.00000 -33.32517 1.00000
+ 173 -33.32490 1.00000 -33.32490 1.00000
+ 174 -33.32463 1.00000 -33.32463 1.00000
+ 175 -33.32460 1.00000 -33.32460 1.00000
+ 176 -33.32340 1.00000 -33.32340 1.00000
+ 177 -33.32284 1.00000 -33.32284 1.00000
+ 178 -33.19271 1.00000 -33.19271 1.00000
+ 179 -33.19241 1.00000 -33.19241 1.00000
+ 180 -33.18832 1.00000 -33.18832 1.00000
+ 181 -33.18775 1.00000 -33.18775 1.00000
+ 182 -33.18612 1.00000 -33.18612 1.00000
+ 183 -33.18540 1.00000 -33.18540 1.00000
+ 184 -33.18227 1.00000 -33.18227 1.00000
+ 185 -33.18057 1.00000 -33.18057 1.00000
+ 186 -33.16816 1.00000 -33.16816 1.00000
+ 187 -33.16683 1.00000 -33.16683 1.00000
+ 188 -33.16610 1.00000 -33.16610 1.00000
+ 189 -33.16609 1.00000 -33.16609 1.00000
+ 190 -33.16385 1.00000 -33.16385 1.00000
+ 191 -33.16278 1.00000 -33.16278 1.00000
+ 192 -33.16170 1.00000 -33.16170 1.00000
+ 193 -33.16050 1.00000 -33.16050 1.00000
+ 194 -33.15179 1.00000 -33.15179 1.00000
+ 195 -33.15155 1.00000 -33.15155 1.00000
+ 196 -14.36449 1.00000 -14.36449 1.00000
+ 197 -13.96182 1.00000 -13.96182 1.00000
+ 198 -13.88846 1.00000 -13.88846 1.00000
+ 199 -13.88746 1.00000 -13.88746 1.00000
+ 200 -13.86997 1.00000 -13.86997 1.00000
+ 201 -13.84724 1.00000 -13.84724 1.00000
+ 202 -13.84663 1.00000 -13.84663 1.00000
+ 203 -13.75700 1.00000 -13.75700 1.00000
+ 204 -13.75568 1.00000 -13.75568 1.00000
+ 205 -13.71346 1.00000 -13.71346 1.00000
+ 206 -13.70609 1.00000 -13.70609 1.00000
+ 207 -13.68174 1.00000 -13.68174 1.00000
+ 208 -13.64187 1.00000 -13.64187 1.00000
+ 209 -13.62129 1.00000 -13.62129 1.00000
+ 210 -13.56755 1.00000 -13.56755 1.00000
+ 211 -13.51918 1.00000 -13.51918 1.00000
+ 212 -13.51233 1.00000 -13.51233 1.00000
+ 213 -13.44583 1.00000 -13.44583 1.00000
+ 214 -13.40746 1.00000 -13.40746 1.00000
+ 215 -13.40611 1.00000 -13.40611 1.00000
+ 216 -13.39213 1.00000 -13.39213 1.00000
+ 217 -13.35972 1.00000 -13.35972 1.00000
+ 218 -13.35529 1.00000 -13.35529 1.00000
+ 219 -13.35114 1.00000 -13.35114 1.00000
+ 220 -13.32307 1.00000 -13.32307 1.00000
+ 221 -13.31535 1.00000 -13.31535 1.00000
+ 222 -13.30516 1.00000 -13.30516 1.00000
+ 223 -13.29143 1.00000 -13.29143 1.00000
+ 224 -13.27784 1.00000 -13.27784 1.00000
+ 225 -13.23300 1.00000 -13.23300 1.00000
+ 226 -13.20990 1.00000 -13.20990 1.00000
+ 227 -13.19908 1.00000 -13.19908 1.00000
+ 228 -13.17882 1.00000 -13.17882 1.00000
+ 229 -13.16742 1.00000 -13.16742 1.00000
+ 230 -13.15810 1.00000 -13.15810 1.00000
+ 231 -13.14822 1.00000 -13.14822 1.00000
+ 232 -13.13737 1.00000 -13.13737 1.00000
+ 233 -13.12275 1.00000 -13.12275 1.00000
+ 234 -13.11095 1.00000 -13.11095 1.00000
+ 235 -13.10935 1.00000 -13.10935 1.00000
+ 236 -13.09225 1.00000 -13.09225 1.00000
+ 237 -13.08657 1.00000 -13.08657 1.00000
+ 238 -13.07920 1.00000 -13.07920 1.00000
+ 239 -13.05360 1.00000 -13.05360 1.00000
+ 240 -13.04574 1.00000 -13.04574 1.00000
+ 241 -13.03574 1.00000 -13.03574 1.00000
+ 242 -13.01146 1.00000 -13.01146 1.00000
+ 243 0.41979 1.00000 0.41979 1.00000
+ 244 0.42437 1.00000 0.42437 1.00000
+ 245 0.42642 1.00000 0.42642 1.00000
+ 246 0.50315 1.00000 0.50315 1.00000
+ 247 0.88352 1.00000 0.88352 1.00000
+ 248 0.91239 1.00000 0.91239 1.00000
+ 249 0.91253 1.00000 0.91253 1.00000
+ 250 0.91386 1.00000 0.91386 1.00000
+ 251 1.21518 1.00000 1.21518 1.00000
+ 252 1.23418 1.00000 1.23418 1.00000
+ 253 1.38199 1.00000 1.38199 1.00000
+ 254 1.43245 1.00000 1.43245 1.00000
+ 255 1.43322 1.00000 1.43322 1.00000
+ 256 1.45761 1.00000 1.45761 1.00000
+ 257 1.47241 1.00000 1.47241 1.00000
+ 258 1.47362 1.00000 1.47362 1.00000
+ 259 1.53883 1.00000 1.53883 1.00000
+ 260 1.56110 1.00000 1.56110 1.00000
+ 261 1.58935 1.00000 1.58935 1.00000
+ 262 1.59000 1.00000 1.59000 1.00000
+ 263 1.61733 1.00000 1.61733 1.00000
+ 264 1.62615 1.00000 1.62615 1.00000
+ 265 1.64683 1.00000 1.64683 1.00000
+ 266 1.65798 1.00000 1.65798 1.00000
+ 267 1.68625 1.00000 1.68625 1.00000
+ 268 1.70784 1.00000 1.70784 1.00000
+ 269 1.73738 1.00000 1.73738 1.00000
+ 270 1.75359 1.00000 1.75359 1.00000
+ 271 1.79680 1.00000 1.79680 1.00000
+ 272 1.82101 1.00000 1.82101 1.00000
+ 273 1.83372 1.00000 1.83372 1.00000
+ 274 1.86317 1.00000 1.86317 1.00000
+ 275 1.87655 1.00000 1.87655 1.00000
+ 276 1.96646 1.00000 1.96646 1.00000
+ 277 2.05475 1.00000 2.05475 1.00000
+ 278 2.06897 1.00000 2.06897 1.00000
+ 279 2.13194 1.00000 2.13194 1.00000
+ 280 2.15986 1.00000 2.15986 1.00000
+ 281 2.21772 1.00000 2.21772 1.00000
+ 282 2.25995 1.00000 2.25995 1.00000
+ 283 2.31127 1.00000 2.31127 1.00000
+ 284 2.37332 1.00000 2.37332 1.00000
+ 285 2.41039 1.00000 2.41039 1.00000
+ 286 2.48810 1.00000 2.48810 1.00000
+ 287 2.51694 1.00000 2.51694 1.00000
+ 288 2.52403 1.00000 2.52403 1.00000
+ 289 2.56092 1.00000 2.56092 1.00000
+ 290 2.57393 1.00000 2.57393 1.00000
+ 291 2.59838 1.00000 2.59838 1.00000
+ 292 2.67691 1.00000 2.67691 1.00000
+ 293 2.72430 1.00000 2.72430 1.00000
+ 294 2.73190 1.00000 2.73190 1.00000
+ 295 2.79001 1.00000 2.79001 1.00000
+ 296 2.82138 1.00000 2.82138 1.00000
+ 297 2.82665 1.00000 2.82665 1.00000
+ 298 2.88123 1.00000 2.88123 1.00000
+ 299 2.96178 1.00000 2.96178 1.00000
+ 300 3.01765 1.00000 3.01765 1.00000
+ 301 3.03971 1.00000 3.03971 1.00000
+ 302 3.15799 1.00000 3.15799 1.00000
+ 303 3.23166 1.00000 3.23166 1.00000
+ 304 3.23264 1.00000 3.23264 1.00000
+ 305 3.36296 1.00000 3.36296 1.00000
+ 306 3.36337 1.00000 3.36337 1.00000
+ 307 3.43118 1.00000 3.43118 1.00000
+ 308 3.43129 1.00000 3.43129 1.00000
+ 309 3.51858 1.00000 3.51858 1.00000
+ 310 3.61958 1.00000 3.61958 1.00000
+ 311 3.62068 1.00000 3.62068 1.00000
+ 312 3.67804 1.00000 3.67804 1.00000
+ 313 3.74367 1.00000 3.74367 1.00000
+ 314 4.01295 1.00000 4.01295 1.00000
+ 315 4.06779 1.00000 4.06779 1.00000
+ 316 4.09229 1.00000 4.09229 1.00000
+ 317 4.09965 1.00000 4.09965 1.00000
+ 318 4.11354 1.00000 4.11354 1.00000
+ 319 4.11457 1.00000 4.11457 1.00000
+ 320 4.13634 1.00000 4.13634 1.00000
+ 321 4.14352 1.00000 4.14352 1.00000
+ 322 4.17856 1.00000 4.17856 1.00000
+ 323 4.19106 1.00000 4.19106 1.00000
+ 324 4.22885 1.00000 4.22885 1.00000
+ 325 4.22927 1.00000 4.22927 1.00000
+ 326 4.23242 1.00000 4.23242 1.00000
+ 327 4.26415 1.00000 4.26415 1.00000
+ 328 4.33470 1.00000 4.33470 1.00000
+ 329 4.33654 1.00000 4.33654 1.00000
+ 330 4.35504 1.00000 4.35504 1.00000
+ 331 4.36412 1.00000 4.36412 1.00000
+ 332 4.38108 1.00000 4.38108 1.00000
+ 333 4.39868 1.00000 4.39868 1.00000
+ 334 4.41298 1.00000 4.41298 1.00000
+ 335 4.42513 1.00000 4.42513 1.00000
+ 336 4.42601 1.00000 4.42601 1.00000
+ 337 4.43050 1.00000 4.43050 1.00000
+ 338 4.43613 1.00000 4.43613 1.00000
+ 339 4.45179 1.00000 4.45179 1.00000
+ 340 4.46710 1.00000 4.46710 1.00000
+ 341 4.48608 1.00000 4.48608 1.00000
+ 342 4.51074 1.00000 4.51074 1.00000
+ 343 4.53697 1.00000 4.53697 1.00000
+ 344 4.54495 1.00000 4.54495 1.00000
+ 345 4.55421 1.00000 4.55421 1.00000
+ 346 4.55586 1.00000 4.55586 1.00000
+ 347 4.58830 1.00000 4.58830 1.00000
+ 348 4.64977 1.00000 4.64977 1.00000
+ 349 4.66208 1.00000 4.66208 1.00000
+ 350 4.68619 1.00000 4.68619 1.00000
+ 351 4.70074 1.00000 4.70074 1.00000
+ 352 4.70296 1.00000 4.70296 1.00000
+ 353 4.72561 1.00000 4.72561 1.00000
+ 354 4.74499 1.00000 4.74499 1.00000
+ 355 4.75259 1.00000 4.75259 1.00000
+ 356 4.76267 1.00000 4.76267 1.00000
+ 357 4.78579 1.00000 4.78579 1.00000
+ 358 4.80714 1.00000 4.80714 1.00000
+ 359 4.82039 1.00000 4.82039 1.00000
+ 360 4.83495 1.00000 4.83495 1.00000
+ 361 4.85049 1.00000 4.85049 1.00000
+ 362 4.85871 1.00000 4.85871 1.00000
+ 363 4.92288 1.00000 4.92288 1.00000
+ 364 4.96755 1.00000 4.96755 1.00000
+ 365 4.97115 1.00000 4.97115 1.00000
+ 366 4.98285 1.00000 4.98285 1.00000
+ 367 4.98465 1.00000 4.98465 1.00000
+ 368 4.98538 1.00000 4.98538 1.00000
+ 369 5.00622 1.00000 5.00622 1.00000
+ 370 5.07892 1.00000 5.07892 1.00000
+ 371 5.08514 1.00000 5.08514 1.00000
+ 372 5.10682 1.00000 5.10682 1.00000
+ 373 5.18230 1.00000 5.18230 1.00000
+ 374 5.19807 1.00000 5.19807 1.00000
+ 375 5.22800 1.00000 5.22800 1.00000
+ 376 5.24984 1.00000 5.24984 1.00000
+ 377 5.28135 1.00000 5.28135 1.00000
+ 378 5.28151 1.00000 5.28151 1.00000
+ 379 5.36075 1.00000 5.36075 1.00000
+ 380 5.42782 1.00000 5.42782 1.00000
+ 381 5.43125 1.00000 5.43125 1.00000
+ 382 5.45299 1.00000 5.45299 1.00000
+ 383 5.48652 1.00000 5.48652 1.00000
+ 384 6.87881 1.00000 6.87881 1.00000
+ 385 9.36774 0.49989 9.36774 0.49989
+ 386 10.35045 0.00005 10.35045 0.00005
+ 387 10.40281 0.00003 10.40281 0.00003
+ 388 10.43115 0.00002 10.43115 0.00002
+ 389 11.78920 0.00000 11.78920 0.00000
+ 390 12.03862 0.00000 12.03862 0.00000
+ 391 12.33434 0.00000 12.33434 0.00000
+ 392 12.35865 0.00000 12.35865 0.00000
+ 393 12.39467 0.00000 12.39467 0.00000
+ 394 12.54550 0.00000 12.54550 0.00000
+ 395 12.69905 0.00000 12.69905 0.00000
+ 396 12.71335 0.00000 12.71335 0.00000
+ 397 12.72017 0.00000 12.72017 0.00000
+ 398 12.85071 0.00000 12.85071 0.00000
+ 399 12.98153 0.00000 12.98153 0.00000
+ 400 12.99117 0.00000 12.99117 0.00000
+ 401 13.27607 0.00000 13.27607 0.00000
+ 402 13.33078 0.00000 13.33078 0.00000
+ 403 13.47802 0.00000 13.47802 0.00000
+ 404 13.68247 0.00000 13.68247 0.00000
+ 405 13.74012 0.00000 13.74012 0.00000
+ 406 13.99742 0.00000 13.99742 0.00000
+ 407 14.01281 0.00000 14.01281 0.00000
+ 408 14.04048 0.00000 14.04048 0.00000
+ 409 14.05542 0.00000 14.05542 0.00000
+ 410 14.07238 0.00000 14.07238 0.00000
+ 411 14.11833 0.00000 14.11833 0.00000
+ 412 14.14519 0.00000 14.14519 0.00000
+ 413 14.42881 0.00000 14.42881 0.00000
+ 414 14.48228 0.00000 14.48228 0.00000
+ 415 14.50252 0.00000 14.50252 0.00000
+ 416 14.71372 0.00000 14.71372 0.00000
+ 417 14.73837 0.00000 14.73837 0.00000
+ 418 14.82918 0.00000 14.82918 0.00000
+ 419 14.87288 0.00000 14.87288 0.00000
+ 420 14.92061 0.00000 14.92061 0.00000
+ 421 15.02724 0.00000 15.02724 0.00000
+ 422 15.11269 0.00000 15.11269 0.00000
+ 423 15.13779 0.00000 15.13779 0.00000
+ 424 15.22207 0.00000 15.22207 0.00000
+ 425 15.26351 0.00000 15.26351 0.00000
+ 426 15.37794 0.00000 15.37794 0.00000
+ 427 15.40103 0.00000 15.40103 0.00000
+ 428 15.44930 0.00000 15.44930 0.00000
+ 429 15.46588 0.00000 15.46588 0.00000
+ 430 15.57681 0.00000 15.57681 0.00000
+ 431 15.59426 0.00000 15.59426 0.00000
+ 432 15.64105 0.00000 15.64105 0.00000
+ 433 15.71517 0.00000 15.71517 0.00000
+ 434 15.72173 0.00000 15.72173 0.00000
+ 435 15.90983 0.00000 15.90983 0.00000
+ 436 15.94525 0.00000 15.94525 0.00000
+ 437 15.96763 0.00000 15.96763 0.00000
+ 438 16.20882 0.00000 16.20882 0.00000
+ 439 16.27431 0.00000 16.27431 0.00000
+ 440 16.28955 0.00000 16.28955 0.00000
+ 441 16.35216 0.00000 16.35216 0.00000
+ 442 16.37257 0.00000 16.37257 0.00000
+ 443 16.41759 0.00000 16.41759 0.00000
+ 444 16.44199 0.00000 16.44199 0.00000
+ 445 16.50034 0.00000 16.50034 0.00000
+ 446 16.53432 0.00000 16.53432 0.00000
+ 447 16.54970 0.00000 16.54970 0.00000
+ 448 16.60289 0.00000 16.60289 0.00000
+ 449 16.71768 0.00000 16.71768 0.00000
+ 450 16.81356 0.00000 16.81356 0.00000
+ 451 16.83514 0.00000 16.83514 0.00000
+ 452 16.84354 0.00000 16.84354 0.00000
+ 453 16.93182 0.00000 16.93182 0.00000
+ 454 16.96268 0.00000 16.96268 0.00000
+ 455 16.99862 0.00000 16.99862 0.00000
+ 456 17.07635 0.00000 17.07635 0.00000
+ 457 17.10652 0.00000 17.10652 0.00000
+ 458 17.10753 0.00000 17.10753 0.00000
+ 459 17.11316 0.00000 17.11316 0.00000
+ 460 17.18587 0.00000 17.18587 0.00000
+ 461 17.26452 0.00000 17.26452 0.00000
+ 462 17.29866 0.00000 17.29866 0.00000
+ 463 17.32200 0.00000 17.32198 0.00000
+ 464 17.35839 0.00000 17.35839 0.00000
+ 465 17.41554 0.00000 17.41554 0.00000
+ 466 17.60568 0.00000 17.60567 0.00000
+
+Fermi level: 9.36770
+
+Gap: 2.489 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00519 -0.00432 -0.02995
+ 1 Mg -0.00585 -0.05325 0.00821
+ 2 Mg -0.00765 -0.01500 -0.17781
+ 3 Mg -0.00603 0.15417 -0.14700
+ 4 Mg 0.00585 0.05325 -0.00821
+ 5 Mg 0.10523 0.06089 -0.09935
+ 6 Mg 0.00519 0.00432 0.02995
+ 7 Mg 0.02260 0.02493 -0.01660
+ 8 Mg 0.15032 -0.01769 -0.04173
+ 9 Mg 0.00603 -0.15417 0.14700
+ 10 Mg -0.16903 -0.12859 0.05507
+ 11 Mg 0.00765 0.01500 0.17781
+ 12 Mg 0.00343 0.00231 0.04920
+ 13 Mg -0.16272 0.07251 0.12808
+ 14 Mg 0.07109 -0.11845 0.09251
+ 15 Mg 0.02610 -0.11316 -0.02577
+ 16 Mg 0.03136 -0.01581 -0.01319
+ 17 Mg 0.02111 0.00702 0.02116
+ 18 Mg -0.00641 0.04167 0.00115
+ 19 Mg 0.00570 0.11854 0.00822
+ 20 Mg 0.03170 -0.02091 0.05101
+ 21 Mg -0.00893 0.00992 0.04371
+ 22 Mg -0.03844 -0.00823 -0.02987
+ 23 Mg 0.13961 0.03730 0.10496
+ 24 Mg 0.05493 -0.07578 0.07629
+ 25 Mg -0.03815 -0.01788 -0.01772
+ 26 Mg -0.02322 0.04834 0.00784
+ 27 Mg -0.00570 -0.11854 -0.00822
+ 28 Mg 0.00641 -0.04167 -0.00115
+ 29 Mg -0.03136 0.01581 0.01319
+ 30 Mg -0.02610 0.11316 0.02577
+ 31 Mg -0.07109 0.11845 -0.09251
+ 32 Mg 0.15780 -0.12851 0.06322
+ 33 Mg 0.03815 0.01788 0.01772
+ 34 Mg -0.05493 0.07578 -0.07629
+ 35 Mg 0.03844 0.00823 0.02987
+ 36 Mg 0.00893 -0.00992 -0.04371
+ 37 Mg -0.03170 0.02091 -0.05101
+ 38 Mg -0.15032 0.01769 0.04173
+ 39 Mg -0.02260 -0.02493 0.01660
+ 40 Mg 0.02322 -0.04834 -0.00784
+ 41 Mg -0.10523 -0.06089 0.09935
+ 42 Mg 0.16272 -0.07251 -0.12808
+ 43 Mg -0.00343 -0.00231 -0.04920
+ 44 Mg -0.15780 0.12851 -0.06322
+ 45 Mg 0.16903 0.12859 -0.05507
+ 46 Mg -0.02111 -0.00702 -0.02116
+ 47 Mg -0.13961 -0.03730 -0.10496
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.01697 -0.12766 -0.00444
+ 50 O -0.00607 -0.07087 -0.03843
+ 51 O -0.01315 0.01187 0.00225
+ 52 O -0.13784 -0.03042 0.00693
+ 53 O 0.18061 0.03053 -0.09971
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O 0.01391 0.04179 -0.00051
+ 56 O 0.13784 0.03042 -0.00693
+ 57 O -0.09355 -0.02049 0.11012
+ 58 O 0.07635 0.01290 -0.04215
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O 0.01797 -0.03641 -0.01709
+ 61 O 0.00607 0.07087 0.03843
+ 62 O -0.14316 -0.01952 0.02055
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.01697 0.12766 0.00444
+ 65 O -0.06235 -0.01054 0.03442
+ 66 O -0.01797 0.03641 0.01709
+ 67 O 0.02747 -0.03745 0.03829
+ 68 O -0.07437 0.05135 -0.08441
+ 69 O 0.01315 -0.01187 -0.00225
+ 70 O -0.01274 -0.00215 0.00703
+ 71 O -0.01391 -0.04179 0.00051
+ 72 O -0.00522 -0.03688 -0.02075
+ 73 O 0.04573 -0.05619 0.10022
+ 74 O -0.18061 -0.03053 0.09971
+ 75 O -0.02020 0.12712 0.00623
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.08238 -0.00681 0.11464
+ 78 O -0.04573 0.05619 -0.10022
+ 79 O 0.00522 0.03688 0.02075
+ 80 O -0.07635 -0.01290 0.04215
+ 81 O -0.00543 -0.01501 0.00801
+ 82 O 0.00000 0.00000 0.00000
+ 83 O 0.01082 0.07167 0.03580
+ 84 O 0.07437 -0.05135 0.08441
+ 85 O -0.02747 0.03745 -0.03829
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O 0.06235 0.01054 -0.03442
+ 88 O -0.01082 -0.07167 -0.03580
+ 89 O 0.14316 0.01952 -0.02055
+ 90 O -0.00000 -0.00000 0.00000
+ 91 O 0.01274 0.00215 -0.00703
+ 92 O 0.08238 0.00681 -0.11464
+ 93 O 0.09355 0.02049 -0.11012
+ 94 O 0.02020 -0.12712 -0.00623
+ 95 O 0.00543 0.01501 -0.00801
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.283834 0.129823 7.796469 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575929 -2.171454 7.114436 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.171333 5.253069 7.799813 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.420991 2.899917 7.079436 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857204 0.137830 7.829581 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.691648 0.565366 6.351820 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.565109 -2.163446 7.147548 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.015818 -1.726228 5.721471 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.524834 -1.278082 4.278131 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.016459 5.234576 7.864581 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.599896 5.670086 6.436480 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.733883 2.881424 7.144205 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.851036 3.342785 5.681055 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.838846 3.761955 4.269761 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.464058 0.533049 6.438084 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.869025 0.979778 4.995209 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.745965 1.428433 3.553358 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.184712 -1.720653 5.701390 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579685 -1.315238 4.270190 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.016044 -0.835598 2.836133 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571809 5.671538 6.395179 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.131949 6.218617 5.256532 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.563602 6.538670 3.557410 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.318448 3.318295 5.717389 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.851180 3.527169 4.433239 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.123364 4.027830 2.789872 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019961 1.010496 4.979469 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.453494 1.416634 3.568446 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857766 1.896273 2.134389 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.183416 -0.847397 2.851221 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.568426 -0.398743 1.409370 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.026608 0.047987 -0.033505 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.193514 6.115222 4.988403 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.842090 6.721321 3.614707 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.132455 7.221982 1.971340 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.282328 4.210481 2.847169 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.850674 4.530535 1.148047 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.853084 5.077614 0.009400 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.962284 1.859117 2.126448 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.453269 2.307264 0.683108 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.729842 -0.429460 1.425110 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.129099 0.015669 0.052759 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.192231 6.987196 2.134817 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.569761 7.406367 0.723524 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.837563 4.633929 1.416176 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.318621 5.079065 -0.031901 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.565090 2.301688 0.703189 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.712629 7.430856 0.687190 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302287 -0.183099 4.620292 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.459025 7.783755 3.933531 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.397240 4.945164 4.608649 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.112845 2.616276 3.926486 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.837906 -0.141632 4.613684 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.828769 7.670369 3.898350 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.918232 8.132875 2.478093 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.278855 8.551871 1.102403 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.667704 4.947423 4.597363 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.020994 2.651726 3.900990 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.572052 2.965397 2.471048 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.113571 3.494373 1.065890 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.864836 0.764134 1.784287 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.865765 1.160526 0.360854 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.697731 8.097425 2.503589 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.938811 8.722538 0.970137 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.692095 6.394268 8.154779 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.678515 5.803987 1.795930 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014245 6.245910 0.356524 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.547494 3.078782 2.506229 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.014590 3.515656 1.102875 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.589393 1.301858 8.220938 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.275356 0.722667 1.790895 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716205 1.200410 0.359417 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.469120 6.377092 8.212456 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.285508 6.832635 6.723079 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.704135 7.233495 5.301704 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.386430 5.801728 1.807216 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.854849 6.232204 0.397380 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.491669 1.264317 8.026750 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.182806 1.740225 6.789238 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.657536 2.026614 5.434441 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.428314 -0.579491 6.043725 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.945781 6.870176 6.917268 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.394846 7.254779 5.338689 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295520 4.503241 6.048055 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.031669 1.757400 6.731561 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.560130 2.197280 5.302176 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721246 -0.619375 6.045162 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863876 4.516948 6.007199 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:01:44 69.546708 -3.06 +0.0000
+iter: 2 18:01:49 69.545800 -4.10 -3.36 -0.0000
+iter: 3 18:01:53 69.546268c -5.17 -3.37 +0.0000
+iter: 4 18:01:58 69.547501c -5.08 -3.42 +0.0000
+iter: 5 18:02:02 69.547650c -5.72 -3.78 +0.0000
+iter: 6 18:02:07 69.547680c -6.08 -4.14c +0.0000
+iter: 7 18:02:12 69.547687c -6.88 -4.40c +0.0000
+iter: 8 18:02:16 69.547698c -7.21 -4.50c +0.0000
+iter: 9 18:02:21 69.547698c -7.12 -4.81c +0.0000
+iter: 10 18:02:25 69.547701c -7.64c -4.84c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-0.783445, -7.138998, -3.605013) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1196.626586
+Potential: +1763.360317
+External: +0.000000
+XC: -507.589581
+Entropy (-ST): -0.138814
+Local: +10.472958
+SIC: +0.000000
+--------------------------
+Free energy: +69.478294
+Extrapolated: +69.547701
+
+Spin contamination: 0.000002 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74947 1.00000 -68.74947 1.00000
+ 1 -67.25584 1.00000 -67.25584 1.00000
+ 2 -67.25562 1.00000 -67.25562 1.00000
+ 3 -67.23917 1.00000 -67.23917 1.00000
+ 4 -67.23911 1.00000 -67.23911 1.00000
+ 5 -67.23886 1.00000 -67.23886 1.00000
+ 6 -67.23818 1.00000 -67.23818 1.00000
+ 7 -66.75226 1.00000 -66.75226 1.00000
+ 8 -66.75097 1.00000 -66.75097 1.00000
+ 9 -66.75031 1.00000 -66.75031 1.00000
+ 10 -66.74960 1.00000 -66.74960 1.00000
+ 11 -66.73969 1.00000 -66.73969 1.00000
+ 12 -66.73825 1.00000 -66.73825 1.00000
+ 13 -66.73761 1.00000 -66.73761 1.00000
+ 14 -66.73732 1.00000 -66.73732 1.00000
+ 15 -66.73633 1.00000 -66.73633 1.00000
+ 16 -66.73583 1.00000 -66.73583 1.00000
+ 17 -66.73572 1.00000 -66.73572 1.00000
+ 18 -66.73558 1.00000 -66.73558 1.00000
+ 19 -66.72129 1.00000 -66.72129 1.00000
+ 20 -66.72009 1.00000 -66.72009 1.00000
+ 21 -66.71938 1.00000 -66.71938 1.00000
+ 22 -66.71878 1.00000 -66.71878 1.00000
+ 23 -66.70853 1.00000 -66.70853 1.00000
+ 24 -66.70787 1.00000 -66.70787 1.00000
+ 25 -66.70627 1.00000 -66.70627 1.00000
+ 26 -66.70618 1.00000 -66.70618 1.00000
+ 27 -66.69266 1.00000 -66.69266 1.00000
+ 28 -66.69232 1.00000 -66.69232 1.00000
+ 29 -66.69181 1.00000 -66.69181 1.00000
+ 30 -66.69176 1.00000 -66.69176 1.00000
+ 31 -66.61645 1.00000 -66.61645 1.00000
+ 32 -66.61606 1.00000 -66.61606 1.00000
+ 33 -66.61556 1.00000 -66.61556 1.00000
+ 34 -66.61554 1.00000 -66.61554 1.00000
+ 35 -66.61233 1.00000 -66.61233 1.00000
+ 36 -66.61187 1.00000 -66.61187 1.00000
+ 37 -66.61139 1.00000 -66.61139 1.00000
+ 38 -66.61137 1.00000 -66.61137 1.00000
+ 39 -66.60006 1.00000 -66.60006 1.00000
+ 40 -66.59985 1.00000 -66.59985 1.00000
+ 41 -66.57143 1.00000 -66.57143 1.00000
+ 42 -66.57119 1.00000 -66.57119 1.00000
+ 43 -66.46248 1.00000 -66.46248 1.00000
+ 44 -66.46246 1.00000 -66.46246 1.00000
+ 45 -66.44188 1.00000 -66.44188 1.00000
+ 46 -66.44115 1.00000 -66.44115 1.00000
+ 47 -66.43934 1.00000 -66.43934 1.00000
+ 48 -66.43902 1.00000 -66.43902 1.00000
+ 49 -35.50086 1.00000 -35.50086 1.00000
+ 50 -35.49812 1.00000 -35.49812 1.00000
+ 51 -35.49775 1.00000 -35.49775 1.00000
+ 52 -34.05591 1.00000 -34.05591 1.00000
+ 53 -34.04866 1.00000 -34.04866 1.00000
+ 54 -34.03817 1.00000 -34.03817 1.00000
+ 55 -34.03526 1.00000 -34.03526 1.00000
+ 56 -34.03049 1.00000 -34.03049 1.00000
+ 57 -34.03002 1.00000 -34.03002 1.00000
+ 58 -33.96510 1.00000 -33.96510 1.00000
+ 59 -33.96420 1.00000 -33.96420 1.00000
+ 60 -33.96285 1.00000 -33.96285 1.00000
+ 61 -33.96135 1.00000 -33.96135 1.00000
+ 62 -33.95049 1.00000 -33.95049 1.00000
+ 63 -33.94807 1.00000 -33.94807 1.00000
+ 64 -33.94763 1.00000 -33.94763 1.00000
+ 65 -33.94751 1.00000 -33.94751 1.00000
+ 66 -33.94669 1.00000 -33.94669 1.00000
+ 67 -33.94618 1.00000 -33.94618 1.00000
+ 68 -33.94605 1.00000 -33.94605 1.00000
+ 69 -33.94255 1.00000 -33.94255 1.00000
+ 70 -33.53227 1.00000 -33.53227 1.00000
+ 71 -33.52181 1.00000 -33.52181 1.00000
+ 72 -33.51750 1.00000 -33.51750 1.00000
+ 73 -33.50992 1.00000 -33.50992 1.00000
+ 74 -33.50656 1.00000 -33.50656 1.00000
+ 75 -33.50258 1.00000 -33.50258 1.00000
+ 76 -33.50198 1.00000 -33.50198 1.00000
+ 77 -33.50181 1.00000 -33.50181 1.00000
+ 78 -33.50153 1.00000 -33.50153 1.00000
+ 79 -33.50151 1.00000 -33.50151 1.00000
+ 80 -33.49951 1.00000 -33.49951 1.00000
+ 81 -33.49706 1.00000 -33.49706 1.00000
+ 82 -33.49579 1.00000 -33.49579 1.00000
+ 83 -33.49385 1.00000 -33.49385 1.00000
+ 84 -33.48952 1.00000 -33.48952 1.00000
+ 85 -33.48660 1.00000 -33.48660 1.00000
+ 86 -33.48579 1.00000 -33.48579 1.00000
+ 87 -33.48457 1.00000 -33.48457 1.00000
+ 88 -33.48308 1.00000 -33.48308 1.00000
+ 89 -33.48275 1.00000 -33.48275 1.00000
+ 90 -33.48123 1.00000 -33.48123 1.00000
+ 91 -33.47992 1.00000 -33.47992 1.00000
+ 92 -33.47868 1.00000 -33.47868 1.00000
+ 93 -33.47700 1.00000 -33.47700 1.00000
+ 94 -33.47672 1.00000 -33.47672 1.00000
+ 95 -33.47422 1.00000 -33.47422 1.00000
+ 96 -33.47324 1.00000 -33.47324 1.00000
+ 97 -33.47194 1.00000 -33.47194 1.00000
+ 98 -33.47132 1.00000 -33.47132 1.00000
+ 99 -33.46798 1.00000 -33.46798 1.00000
+ 100 -33.46632 1.00000 -33.46632 1.00000
+ 101 -33.46596 1.00000 -33.46596 1.00000
+ 102 -33.46539 1.00000 -33.46539 1.00000
+ 103 -33.46427 1.00000 -33.46427 1.00000
+ 104 -33.46385 1.00000 -33.46385 1.00000
+ 105 -33.46376 1.00000 -33.46376 1.00000
+ 106 -33.46084 1.00000 -33.46084 1.00000
+ 107 -33.46036 1.00000 -33.46036 1.00000
+ 108 -33.45895 1.00000 -33.45895 1.00000
+ 109 -33.45873 1.00000 -33.45873 1.00000
+ 110 -33.45805 1.00000 -33.45805 1.00000
+ 111 -33.45714 1.00000 -33.45714 1.00000
+ 112 -33.45603 1.00000 -33.45603 1.00000
+ 113 -33.45460 1.00000 -33.45460 1.00000
+ 114 -33.45439 1.00000 -33.45439 1.00000
+ 115 -33.45313 1.00000 -33.45313 1.00000
+ 116 -33.45119 1.00000 -33.45119 1.00000
+ 117 -33.44954 1.00000 -33.44954 1.00000
+ 118 -33.44938 1.00000 -33.44938 1.00000
+ 119 -33.44930 1.00000 -33.44930 1.00000
+ 120 -33.44852 1.00000 -33.44852 1.00000
+ 121 -33.44566 1.00000 -33.44566 1.00000
+ 122 -33.44551 1.00000 -33.44551 1.00000
+ 123 -33.44483 1.00000 -33.44483 1.00000
+ 124 -33.44181 1.00000 -33.44181 1.00000
+ 125 -33.44141 1.00000 -33.44141 1.00000
+ 126 -33.43535 1.00000 -33.43535 1.00000
+ 127 -33.43532 1.00000 -33.43532 1.00000
+ 128 -33.43445 1.00000 -33.43445 1.00000
+ 129 -33.43218 1.00000 -33.43218 1.00000
+ 130 -33.43160 1.00000 -33.43160 1.00000
+ 131 -33.42694 1.00000 -33.42694 1.00000
+ 132 -33.42595 1.00000 -33.42595 1.00000
+ 133 -33.42511 1.00000 -33.42511 1.00000
+ 134 -33.41951 1.00000 -33.41951 1.00000
+ 135 -33.41812 1.00000 -33.41812 1.00000
+ 136 -33.41521 1.00000 -33.41521 1.00000
+ 137 -33.41446 1.00000 -33.41446 1.00000
+ 138 -33.41164 1.00000 -33.41164 1.00000
+ 139 -33.41033 1.00000 -33.41033 1.00000
+ 140 -33.41029 1.00000 -33.41029 1.00000
+ 141 -33.40980 1.00000 -33.40980 1.00000
+ 142 -33.35371 1.00000 -33.35371 1.00000
+ 143 -33.35274 1.00000 -33.35274 1.00000
+ 144 -33.35236 1.00000 -33.35236 1.00000
+ 145 -33.35141 1.00000 -33.35141 1.00000
+ 146 -33.35059 1.00000 -33.35059 1.00000
+ 147 -33.35032 1.00000 -33.35032 1.00000
+ 148 -33.35014 1.00000 -33.35014 1.00000
+ 149 -33.34959 1.00000 -33.34959 1.00000
+ 150 -33.34742 1.00000 -33.34742 1.00000
+ 151 -33.34737 1.00000 -33.34737 1.00000
+ 152 -33.34721 1.00000 -33.34721 1.00000
+ 153 -33.34663 1.00000 -33.34663 1.00000
+ 154 -33.34658 1.00000 -33.34658 1.00000
+ 155 -33.34619 1.00000 -33.34619 1.00000
+ 156 -33.34584 1.00000 -33.34584 1.00000
+ 157 -33.34543 1.00000 -33.34543 1.00000
+ 158 -33.34463 1.00000 -33.34463 1.00000
+ 159 -33.34370 1.00000 -33.34370 1.00000
+ 160 -33.34366 1.00000 -33.34366 1.00000
+ 161 -33.34294 1.00000 -33.34294 1.00000
+ 162 -33.34265 1.00000 -33.34265 1.00000
+ 163 -33.34222 1.00000 -33.34222 1.00000
+ 164 -33.34207 1.00000 -33.34207 1.00000
+ 165 -33.34167 1.00000 -33.34167 1.00000
+ 166 -33.33752 1.00000 -33.33752 1.00000
+ 167 -33.33636 1.00000 -33.33636 1.00000
+ 168 -33.33344 1.00000 -33.33344 1.00000
+ 169 -33.33309 1.00000 -33.33309 1.00000
+ 170 -33.33177 1.00000 -33.33177 1.00000
+ 171 -33.33091 1.00000 -33.33091 1.00000
+ 172 -33.30963 1.00000 -33.30963 1.00000
+ 173 -33.30871 1.00000 -33.30871 1.00000
+ 174 -33.30555 1.00000 -33.30555 1.00000
+ 175 -33.30527 1.00000 -33.30527 1.00000
+ 176 -33.30289 1.00000 -33.30289 1.00000
+ 177 -33.30204 1.00000 -33.30204 1.00000
+ 178 -33.20262 1.00000 -33.20262 1.00000
+ 179 -33.20226 1.00000 -33.20226 1.00000
+ 180 -33.19686 1.00000 -33.19686 1.00000
+ 181 -33.19631 1.00000 -33.19631 1.00000
+ 182 -33.19387 1.00000 -33.19387 1.00000
+ 183 -33.19355 1.00000 -33.19355 1.00000
+ 184 -33.19254 1.00000 -33.19254 1.00000
+ 185 -33.19209 1.00000 -33.19209 1.00000
+ 186 -33.17873 1.00000 -33.17873 1.00000
+ 187 -33.17797 1.00000 -33.17797 1.00000
+ 188 -33.17725 1.00000 -33.17725 1.00000
+ 189 -33.17698 1.00000 -33.17698 1.00000
+ 190 -33.17411 1.00000 -33.17411 1.00000
+ 191 -33.17281 1.00000 -33.17281 1.00000
+ 192 -33.17133 1.00000 -33.17133 1.00000
+ 193 -33.17020 1.00000 -33.17020 1.00000
+ 194 -33.16218 1.00000 -33.16218 1.00000
+ 195 -33.16191 1.00000 -33.16191 1.00000
+ 196 -14.36304 1.00000 -14.36304 1.00000
+ 197 -13.95722 1.00000 -13.95722 1.00000
+ 198 -13.88168 1.00000 -13.88168 1.00000
+ 199 -13.88006 1.00000 -13.88006 1.00000
+ 200 -13.87039 1.00000 -13.87039 1.00000
+ 201 -13.84679 1.00000 -13.84679 1.00000
+ 202 -13.84658 1.00000 -13.84658 1.00000
+ 203 -13.75951 1.00000 -13.75951 1.00000
+ 204 -13.75750 1.00000 -13.75750 1.00000
+ 205 -13.70907 1.00000 -13.70907 1.00000
+ 206 -13.70113 1.00000 -13.70113 1.00000
+ 207 -13.68051 1.00000 -13.68051 1.00000
+ 208 -13.63786 1.00000 -13.63786 1.00000
+ 209 -13.61378 1.00000 -13.61378 1.00000
+ 210 -13.56723 1.00000 -13.56723 1.00000
+ 211 -13.51820 1.00000 -13.51820 1.00000
+ 212 -13.51193 1.00000 -13.51193 1.00000
+ 213 -13.44601 1.00000 -13.44601 1.00000
+ 214 -13.40364 1.00000 -13.40364 1.00000
+ 215 -13.39509 1.00000 -13.39509 1.00000
+ 216 -13.38132 1.00000 -13.38132 1.00000
+ 217 -13.35251 1.00000 -13.35251 1.00000
+ 218 -13.35158 1.00000 -13.35158 1.00000
+ 219 -13.34768 1.00000 -13.34768 1.00000
+ 220 -13.31578 1.00000 -13.31578 1.00000
+ 221 -13.31296 1.00000 -13.31296 1.00000
+ 222 -13.30495 1.00000 -13.30495 1.00000
+ 223 -13.29191 1.00000 -13.29191 1.00000
+ 224 -13.27169 1.00000 -13.27169 1.00000
+ 225 -13.23893 1.00000 -13.23893 1.00000
+ 226 -13.20969 1.00000 -13.20969 1.00000
+ 227 -13.20079 1.00000 -13.20079 1.00000
+ 228 -13.18359 1.00000 -13.18359 1.00000
+ 229 -13.17057 1.00000 -13.17057 1.00000
+ 230 -13.16308 1.00000 -13.16308 1.00000
+ 231 -13.15610 1.00000 -13.15610 1.00000
+ 232 -13.14227 1.00000 -13.14227 1.00000
+ 233 -13.12682 1.00000 -13.12682 1.00000
+ 234 -13.11440 1.00000 -13.11440 1.00000
+ 235 -13.11306 1.00000 -13.11306 1.00000
+ 236 -13.09436 1.00000 -13.09436 1.00000
+ 237 -13.09169 1.00000 -13.09169 1.00000
+ 238 -13.08515 1.00000 -13.08515 1.00000
+ 239 -13.05886 1.00000 -13.05886 1.00000
+ 240 -13.05101 1.00000 -13.05101 1.00000
+ 241 -13.03961 1.00000 -13.03961 1.00000
+ 242 -13.01588 1.00000 -13.01588 1.00000
+ 243 0.42257 1.00000 0.42257 1.00000
+ 244 0.42767 1.00000 0.42767 1.00000
+ 245 0.43004 1.00000 0.43004 1.00000
+ 246 0.50638 1.00000 0.50638 1.00000
+ 247 0.90835 1.00000 0.90835 1.00000
+ 248 0.91534 1.00000 0.91534 1.00000
+ 249 0.91645 1.00000 0.91645 1.00000
+ 250 0.91649 1.00000 0.91649 1.00000
+ 251 1.21510 1.00000 1.21510 1.00000
+ 252 1.23624 1.00000 1.23624 1.00000
+ 253 1.37457 1.00000 1.37457 1.00000
+ 254 1.42979 1.00000 1.42979 1.00000
+ 255 1.43106 1.00000 1.43106 1.00000
+ 256 1.46373 1.00000 1.46373 1.00000
+ 257 1.47593 1.00000 1.47593 1.00000
+ 258 1.48103 1.00000 1.48103 1.00000
+ 259 1.53582 1.00000 1.53582 1.00000
+ 260 1.56152 1.00000 1.56152 1.00000
+ 261 1.58556 1.00000 1.58556 1.00000
+ 262 1.59400 1.00000 1.59400 1.00000
+ 263 1.61998 1.00000 1.61998 1.00000
+ 264 1.62903 1.00000 1.62903 1.00000
+ 265 1.65083 1.00000 1.65083 1.00000
+ 266 1.65511 1.00000 1.65511 1.00000
+ 267 1.68718 1.00000 1.68718 1.00000
+ 268 1.70144 1.00000 1.70144 1.00000
+ 269 1.73423 1.00000 1.73423 1.00000
+ 270 1.75193 1.00000 1.75193 1.00000
+ 271 1.79452 1.00000 1.79452 1.00000
+ 272 1.83101 1.00000 1.83101 1.00000
+ 273 1.83545 1.00000 1.83545 1.00000
+ 274 1.85877 1.00000 1.85877 1.00000
+ 275 1.87560 1.00000 1.87560 1.00000
+ 276 1.96970 1.00000 1.96970 1.00000
+ 277 2.05970 1.00000 2.05970 1.00000
+ 278 2.08020 1.00000 2.08020 1.00000
+ 279 2.13256 1.00000 2.13256 1.00000
+ 280 2.16388 1.00000 2.16388 1.00000
+ 281 2.21079 1.00000 2.21079 1.00000
+ 282 2.25683 1.00000 2.25683 1.00000
+ 283 2.30899 1.00000 2.30899 1.00000
+ 284 2.37636 1.00000 2.37636 1.00000
+ 285 2.40979 1.00000 2.40979 1.00000
+ 286 2.48806 1.00000 2.48806 1.00000
+ 287 2.51604 1.00000 2.51604 1.00000
+ 288 2.51866 1.00000 2.51866 1.00000
+ 289 2.55865 1.00000 2.55865 1.00000
+ 290 2.57731 1.00000 2.57731 1.00000
+ 291 2.58637 1.00000 2.58637 1.00000
+ 292 2.68379 1.00000 2.68379 1.00000
+ 293 2.71788 1.00000 2.71788 1.00000
+ 294 2.73251 1.00000 2.73251 1.00000
+ 295 2.79293 1.00000 2.79293 1.00000
+ 296 2.82313 1.00000 2.82313 1.00000
+ 297 2.83042 1.00000 2.83042 1.00000
+ 298 2.88054 1.00000 2.88054 1.00000
+ 299 2.96268 1.00000 2.96268 1.00000
+ 300 3.01471 1.00000 3.01471 1.00000
+ 301 3.04229 1.00000 3.04229 1.00000
+ 302 3.16099 1.00000 3.16099 1.00000
+ 303 3.23780 1.00000 3.23780 1.00000
+ 304 3.23924 1.00000 3.23924 1.00000
+ 305 3.36256 1.00000 3.36256 1.00000
+ 306 3.36332 1.00000 3.36332 1.00000
+ 307 3.43416 1.00000 3.43416 1.00000
+ 308 3.43447 1.00000 3.43447 1.00000
+ 309 3.51663 1.00000 3.51663 1.00000
+ 310 3.61451 1.00000 3.61451 1.00000
+ 311 3.62130 1.00000 3.62130 1.00000
+ 312 3.67223 1.00000 3.67223 1.00000
+ 313 3.74157 1.00000 3.74157 1.00000
+ 314 4.00679 1.00000 4.00679 1.00000
+ 315 4.05483 1.00000 4.05483 1.00000
+ 316 4.08369 1.00000 4.08369 1.00000
+ 317 4.10555 1.00000 4.10555 1.00000
+ 318 4.11636 1.00000 4.11636 1.00000
+ 319 4.11693 1.00000 4.11693 1.00000
+ 320 4.13268 1.00000 4.13268 1.00000
+ 321 4.14450 1.00000 4.14450 1.00000
+ 322 4.17146 1.00000 4.17146 1.00000
+ 323 4.19131 1.00000 4.19131 1.00000
+ 324 4.22814 1.00000 4.22814 1.00000
+ 325 4.22922 1.00000 4.22922 1.00000
+ 326 4.23142 1.00000 4.23142 1.00000
+ 327 4.26344 1.00000 4.26344 1.00000
+ 328 4.33337 1.00000 4.33337 1.00000
+ 329 4.33736 1.00000 4.33736 1.00000
+ 330 4.35636 1.00000 4.35636 1.00000
+ 331 4.36548 1.00000 4.36548 1.00000
+ 332 4.38324 1.00000 4.38324 1.00000
+ 333 4.39829 1.00000 4.39829 1.00000
+ 334 4.41238 1.00000 4.41238 1.00000
+ 335 4.42419 1.00000 4.42419 1.00000
+ 336 4.42434 1.00000 4.42434 1.00000
+ 337 4.43247 1.00000 4.43247 1.00000
+ 338 4.43521 1.00000 4.43521 1.00000
+ 339 4.45395 1.00000 4.45395 1.00000
+ 340 4.46652 1.00000 4.46652 1.00000
+ 341 4.48927 1.00000 4.48927 1.00000
+ 342 4.50554 1.00000 4.50554 1.00000
+ 343 4.53497 1.00000 4.53497 1.00000
+ 344 4.54313 1.00000 4.54313 1.00000
+ 345 4.55164 1.00000 4.55164 1.00000
+ 346 4.56135 1.00000 4.56135 1.00000
+ 347 4.58992 1.00000 4.58992 1.00000
+ 348 4.64814 1.00000 4.64814 1.00000
+ 349 4.65856 1.00000 4.65856 1.00000
+ 350 4.68361 1.00000 4.68361 1.00000
+ 351 4.70141 1.00000 4.70141 1.00000
+ 352 4.70186 1.00000 4.70186 1.00000
+ 353 4.72903 1.00000 4.72903 1.00000
+ 354 4.74164 1.00000 4.74164 1.00000
+ 355 4.74534 1.00000 4.74534 1.00000
+ 356 4.76218 1.00000 4.76218 1.00000
+ 357 4.77764 1.00000 4.77764 1.00000
+ 358 4.79833 1.00000 4.79833 1.00000
+ 359 4.81982 1.00000 4.81982 1.00000
+ 360 4.83178 1.00000 4.83178 1.00000
+ 361 4.84747 1.00000 4.84747 1.00000
+ 362 4.85705 1.00000 4.85705 1.00000
+ 363 4.92141 1.00000 4.92141 1.00000
+ 364 4.97005 1.00000 4.97005 1.00000
+ 365 4.97540 1.00000 4.97540 1.00000
+ 366 4.98490 1.00000 4.98490 1.00000
+ 367 4.98624 1.00000 4.98624 1.00000
+ 368 4.98800 1.00000 4.98800 1.00000
+ 369 5.00561 1.00000 5.00561 1.00000
+ 370 5.07469 1.00000 5.07469 1.00000
+ 371 5.07834 1.00000 5.07834 1.00000
+ 372 5.10766 1.00000 5.10766 1.00000
+ 373 5.18314 1.00000 5.18314 1.00000
+ 374 5.19609 1.00000 5.19609 1.00000
+ 375 5.22878 1.00000 5.22878 1.00000
+ 376 5.24620 1.00000 5.24620 1.00000
+ 377 5.28122 1.00000 5.28122 1.00000
+ 378 5.28171 1.00000 5.28171 1.00000
+ 379 5.35855 1.00000 5.35855 1.00000
+ 380 5.42560 1.00000 5.42560 1.00000
+ 381 5.43071 1.00000 5.43071 1.00000
+ 382 5.45155 1.00000 5.45155 1.00000
+ 383 5.47959 1.00000 5.47959 1.00000
+ 384 6.91447 1.00000 6.91447 1.00000
+ 385 9.37039 0.49992 9.37039 0.49992
+ 386 10.37974 0.00004 10.37974 0.00004
+ 387 10.44699 0.00002 10.44699 0.00002
+ 388 10.46229 0.00002 10.46229 0.00002
+ 389 11.78270 0.00000 11.78270 0.00000
+ 390 12.03422 0.00000 12.03422 0.00000
+ 391 12.31592 0.00000 12.31592 0.00000
+ 392 12.36048 0.00000 12.36048 0.00000
+ 393 12.39454 0.00000 12.39454 0.00000
+ 394 12.54071 0.00000 12.54071 0.00000
+ 395 12.68232 0.00000 12.68232 0.00000
+ 396 12.70539 0.00000 12.70539 0.00000
+ 397 12.70897 0.00000 12.70897 0.00000
+ 398 12.84010 0.00000 12.84010 0.00000
+ 399 12.98039 0.00000 12.98039 0.00000
+ 400 12.99696 0.00000 12.99696 0.00000
+ 401 13.27317 0.00000 13.27317 0.00000
+ 402 13.31858 0.00000 13.31858 0.00000
+ 403 13.46865 0.00000 13.46865 0.00000
+ 404 13.68889 0.00000 13.68889 0.00000
+ 405 13.74079 0.00000 13.74079 0.00000
+ 406 13.99522 0.00000 13.99522 0.00000
+ 407 14.01014 0.00000 14.01014 0.00000
+ 408 14.03381 0.00000 14.03381 0.00000
+ 409 14.04901 0.00000 14.04901 0.00000
+ 410 14.07401 0.00000 14.07401 0.00000
+ 411 14.10553 0.00000 14.10553 0.00000
+ 412 14.15294 0.00000 14.15294 0.00000
+ 413 14.41569 0.00000 14.41569 0.00000
+ 414 14.46786 0.00000 14.46786 0.00000
+ 415 14.49029 0.00000 14.49029 0.00000
+ 416 14.71310 0.00000 14.71310 0.00000
+ 417 14.74167 0.00000 14.74167 0.00000
+ 418 14.82063 0.00000 14.82063 0.00000
+ 419 14.87180 0.00000 14.87180 0.00000
+ 420 14.90697 0.00000 14.90697 0.00000
+ 421 15.01683 0.00000 15.01683 0.00000
+ 422 15.09783 0.00000 15.09783 0.00000
+ 423 15.11953 0.00000 15.11953 0.00000
+ 424 15.21587 0.00000 15.21587 0.00000
+ 425 15.26001 0.00000 15.26001 0.00000
+ 426 15.37234 0.00000 15.37234 0.00000
+ 427 15.38932 0.00000 15.38932 0.00000
+ 428 15.44954 0.00000 15.44954 0.00000
+ 429 15.46329 0.00000 15.46329 0.00000
+ 430 15.56853 0.00000 15.56853 0.00000
+ 431 15.57849 0.00000 15.57849 0.00000
+ 432 15.64652 0.00000 15.64652 0.00000
+ 433 15.70716 0.00000 15.70716 0.00000
+ 434 15.72144 0.00000 15.72144 0.00000
+ 435 15.90162 0.00000 15.90162 0.00000
+ 436 15.94664 0.00000 15.94664 0.00000
+ 437 15.96447 0.00000 15.96447 0.00000
+ 438 16.21387 0.00000 16.21387 0.00000
+ 439 16.27533 0.00000 16.27533 0.00000
+ 440 16.29742 0.00000 16.29742 0.00000
+ 441 16.35574 0.00000 16.35574 0.00000
+ 442 16.36690 0.00000 16.36690 0.00000
+ 443 16.42299 0.00000 16.42299 0.00000
+ 444 16.45139 0.00000 16.45139 0.00000
+ 445 16.50219 0.00000 16.50219 0.00000
+ 446 16.54527 0.00000 16.54527 0.00000
+ 447 16.54697 0.00000 16.54697 0.00000
+ 448 16.60275 0.00000 16.60275 0.00000
+ 449 16.70888 0.00000 16.70888 0.00000
+ 450 16.78960 0.00000 16.78960 0.00000
+ 451 16.82533 0.00000 16.82533 0.00000
+ 452 16.84213 0.00000 16.84213 0.00000
+ 453 16.92844 0.00000 16.92844 0.00000
+ 454 16.96367 0.00000 16.96367 0.00000
+ 455 16.98349 0.00000 16.98349 0.00000
+ 456 17.07916 0.00000 17.07916 0.00000
+ 457 17.10651 0.00000 17.10651 0.00000
+ 458 17.11014 0.00000 17.11014 0.00000
+ 459 17.11098 0.00000 17.11097 0.00000
+ 460 17.18436 0.00000 17.18436 0.00000
+ 461 17.26024 0.00000 17.26022 0.00000
+ 462 17.29240 0.00000 17.29240 0.00000
+ 463 17.31100 0.00000 17.31092 0.00000
+ 464 17.34685 0.00000 17.34685 0.00000
+ 465 17.42305 0.00000 17.42305 0.00000
+ 466 17.60358 0.00000 17.60336 0.00000
+
+Fermi level: 9.37036
+
+Gap: 2.456 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.03089 -0.01706 -0.02406
+ 1 Mg -0.00685 -0.05678 0.01143
+ 2 Mg 0.00130 -0.02594 -0.18466
+ 3 Mg -0.01671 0.17328 -0.14719
+ 4 Mg 0.00685 0.05678 -0.01143
+ 5 Mg 0.07799 0.09301 -0.02723
+ 6 Mg 0.03089 0.01706 0.02406
+ 7 Mg 0.02742 0.04527 -0.04921
+ 8 Mg 0.08513 -0.06544 -0.06282
+ 9 Mg 0.01671 -0.17328 0.14719
+ 10 Mg -0.17899 -0.14197 0.04164
+ 11 Mg -0.00130 0.02594 0.18466
+ 12 Mg 0.00506 0.00252 0.05310
+ 13 Mg -0.15997 0.08468 0.14549
+ 14 Mg 0.02930 -0.05325 0.03678
+ 15 Mg 0.01392 -0.12575 -0.04668
+ 16 Mg 0.06594 -0.02949 -0.00233
+ 17 Mg 0.00015 0.01187 0.04103
+ 18 Mg -0.00972 0.05458 -0.00089
+ 19 Mg 0.01374 0.13042 0.03142
+ 20 Mg 0.03607 -0.02363 0.05810
+ 21 Mg 0.01162 -0.00579 0.00798
+ 22 Mg -0.04080 -0.00856 -0.03337
+ 23 Mg 0.14698 0.05100 0.10280
+ 24 Mg 0.03879 -0.04771 0.05566
+ 25 Mg -0.00227 0.00738 -0.01314
+ 26 Mg -0.02729 0.05101 0.00741
+ 27 Mg -0.01374 -0.13042 -0.03142
+ 28 Mg 0.00972 -0.05458 0.00089
+ 29 Mg -0.06594 0.02949 0.00233
+ 30 Mg -0.01392 0.12575 0.04668
+ 31 Mg -0.02930 0.05325 -0.03678
+ 32 Mg 0.15746 -0.14949 0.06949
+ 33 Mg 0.00227 -0.00738 0.01314
+ 34 Mg -0.03879 0.04771 -0.05566
+ 35 Mg 0.04080 0.00856 0.03337
+ 36 Mg -0.01162 0.00579 -0.00798
+ 37 Mg -0.03607 0.02363 -0.05810
+ 38 Mg -0.08513 0.06544 0.06282
+ 39 Mg -0.02742 -0.04527 0.04921
+ 40 Mg 0.02729 -0.05101 -0.00741
+ 41 Mg -0.07799 -0.09301 0.02723
+ 42 Mg 0.15997 -0.08468 -0.14549
+ 43 Mg -0.00506 -0.00252 -0.05310
+ 44 Mg -0.15746 0.14949 -0.06949
+ 45 Mg 0.17899 0.14197 -0.04164
+ 46 Mg -0.00015 -0.01187 -0.04103
+ 47 Mg -0.14698 -0.05100 -0.10280
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.00968 -0.09644 0.01329
+ 50 O -0.06875 -0.11603 -0.04106
+ 51 O 0.00661 0.00499 0.01628
+ 52 O -0.11004 -0.02936 0.00262
+ 53 O 0.19793 0.03346 -0.10927
+ 54 O -0.00000 0.00000 0.00000
+ 55 O 0.00297 0.04901 -0.00354
+ 56 O 0.11004 0.02936 -0.00262
+ 57 O -0.08450 -0.01332 0.08089
+ 58 O 0.05185 0.00876 -0.02862
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O 0.01684 -0.04566 -0.00739
+ 61 O 0.06875 0.11603 0.04106
+ 62 O -0.11261 -0.02000 0.02793
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O -0.00968 0.09644 -0.01329
+ 65 O -0.07975 -0.01348 0.04402
+ 66 O -0.01684 0.04566 0.00739
+ 67 O 0.05717 -0.11966 0.06693
+ 68 O -0.04536 0.04079 -0.06141
+ 69 O -0.00661 -0.00499 -0.01628
+ 70 O -0.00880 -0.00149 0.00486
+ 71 O -0.00297 -0.04901 0.00354
+ 72 O -0.01301 -0.04421 -0.03710
+ 73 O 0.03851 -0.04195 0.06519
+ 74 O -0.19793 -0.03346 0.10927
+ 75 O -0.03062 0.09290 -0.00174
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.06463 -0.00017 0.09381
+ 78 O -0.03851 0.04195 -0.06519
+ 79 O 0.01301 0.04421 0.03710
+ 80 O -0.05185 -0.00876 0.02862
+ 81 O -0.00891 -0.00538 -0.01500
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.02979 0.09937 0.09546
+ 84 O 0.04536 -0.04079 0.06141
+ 85 O -0.05718 0.11966 -0.06693
+ 86 O 0.00000 0.00000 -0.00000
+ 87 O 0.07975 0.01348 -0.04402
+ 88 O 0.02979 -0.09937 -0.09546
+ 89 O 0.11261 0.02000 -0.02793
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.00880 0.00149 -0.00486
+ 92 O 0.06463 0.00017 -0.09381
+ 93 O 0.08450 0.01332 -0.08089
+ 94 O 0.03062 -0.09290 0.00174
+ 95 O 0.00891 0.00538 0.01500
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.279150 0.131758 7.794853 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575707 -2.172303 7.114353 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.174855 5.254996 7.795135 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.417645 2.902463 7.074211 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856982 0.138680 7.829665 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.683760 0.566372 6.341289 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.560424 -2.165381 7.149165 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.013138 -1.728330 5.724212 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.511914 -1.275570 4.277176 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.019805 5.232029 7.869807 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.603440 5.667274 6.440976 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.737404 2.879496 7.148883 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.848288 3.344629 5.679263 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.832639 3.763119 4.270649 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.470139 0.522314 6.445812 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.874874 0.975393 4.994681 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.747428 1.430740 3.549945 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.188883 -1.721091 5.698118 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579625 -1.317336 4.269439 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.013794 -0.829844 2.832190 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570917 5.671588 6.393577 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.133391 6.220433 5.260663 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.560277 6.537852 3.555849 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.321050 3.316212 5.722575 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.854296 3.522363 4.437412 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.127045 4.025148 2.788569 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019925 1.011377 4.979449 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.451245 1.410880 3.572389 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857826 1.898371 2.135140 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.184878 -0.849705 2.854634 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.562577 -0.394358 1.409898 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032689 0.058721 -0.041233 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.200160 6.114365 4.988112 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845770 6.724003 3.616010 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.135571 7.226788 1.967167 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.279003 4.211300 2.848730 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.852116 4.528718 1.143916 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852191 5.077563 0.011002 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.949365 1.856606 2.127403 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.450588 2.309365 0.680367 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.729877 -0.430342 1.425130 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.121211 0.014663 0.063290 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.198438 6.986032 2.133930 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.567013 7.404522 0.725316 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.830917 4.634787 1.416467 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.322165 5.081878 -0.036397 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.560919 2.302126 0.706461 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.710027 7.432939 0.682004 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303942 -0.192524 4.619598 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.468113 7.782803 3.931782 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.397284 4.945585 4.609688 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.101748 2.614963 3.928766 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.828205 -0.139992 4.608328 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.828236 7.673289 3.897783 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.929329 8.134188 2.475813 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.273101 8.548556 1.110992 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.662715 4.948267 4.594609 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.022470 2.649145 3.900447 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.562964 2.966349 2.472797 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.102742 3.494885 1.066457 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.866491 0.773559 1.784981 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.862410 1.159959 0.362706 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.696255 8.100006 2.504132 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.942499 8.729996 0.965741 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.685661 6.396630 8.148464 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.678558 5.803566 1.794891 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.013778 6.245831 0.356782 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.546961 3.075862 2.506796 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.014017 3.513642 1.101220 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.592004 1.298850 8.229364 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.265655 0.721027 1.796251 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.715217 1.209948 0.359742 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.476889 6.375217 8.220592 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.282897 6.835643 6.714653 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.704708 7.235509 5.303359 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.381440 5.800885 1.809970 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.854117 6.231666 0.396721 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.485919 1.267777 8.020307 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.189241 1.737863 6.795554 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661225 2.019155 5.438838 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.424959 -0.578924 6.041873 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.951532 6.866715 6.923710 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.384017 7.254267 5.338122 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295052 4.503320 6.047797 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.039439 1.759276 6.723426 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.554376 2.200596 5.293587 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.722233 -0.628912 6.044837 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.864608 4.517485 6.007858 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:02:34 69.516968 -3.12 +0.0000
+iter: 2 18:02:39 69.516110 -4.17 -3.39 -0.0000
+iter: 3 18:02:43 69.516249c -5.20 -3.40 +0.0000
+iter: 4 18:02:48 69.517581c -5.13 -3.42 +0.0000
+iter: 5 18:02:52 69.517609c -5.81 -3.89 +0.0000
+iter: 6 18:02:57 69.517650c -5.91 -4.05c +0.0000
+iter: 7 18:03:02 69.517649c -6.57 -4.36c +0.0000
+iter: 8 18:03:06 69.517667c -6.86 -4.37c +0.0000
+iter: 9 18:03:11 69.517672c -7.05 -4.65c +0.0000
+iter: 10 18:03:15 69.517673c -7.75c -4.90c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-0.632301, -7.606932, -3.474501) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1196.034614
+Potential: +1762.947757
+External: +0.000000
+XC: -507.660690
+Entropy (-ST): -0.138772
+Local: +10.334606
+SIC: +0.000000
+--------------------------
+Free energy: +69.448287
+Extrapolated: +69.517673
+
+Spin contamination: 0.000003 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.70681 1.00000 -68.70681 1.00000
+ 1 -67.24777 1.00000 -67.24777 1.00000
+ 2 -67.24757 1.00000 -67.24757 1.00000
+ 3 -67.22829 1.00000 -67.22829 1.00000
+ 4 -67.22820 1.00000 -67.22820 1.00000
+ 5 -67.22795 1.00000 -67.22795 1.00000
+ 6 -67.22727 1.00000 -67.22727 1.00000
+ 7 -66.76916 1.00000 -66.76916 1.00000
+ 8 -66.76793 1.00000 -66.76793 1.00000
+ 9 -66.76721 1.00000 -66.76721 1.00000
+ 10 -66.76650 1.00000 -66.76650 1.00000
+ 11 -66.75333 1.00000 -66.75333 1.00000
+ 12 -66.75221 1.00000 -66.75221 1.00000
+ 13 -66.75162 1.00000 -66.75162 1.00000
+ 14 -66.75138 1.00000 -66.75138 1.00000
+ 15 -66.74668 1.00000 -66.74668 1.00000
+ 16 -66.74645 1.00000 -66.74645 1.00000
+ 17 -66.74612 1.00000 -66.74612 1.00000
+ 18 -66.74599 1.00000 -66.74599 1.00000
+ 19 -66.70306 1.00000 -66.70306 1.00000
+ 20 -66.70169 1.00000 -66.70169 1.00000
+ 21 -66.70110 1.00000 -66.70110 1.00000
+ 22 -66.70035 1.00000 -66.70035 1.00000
+ 23 -66.69506 1.00000 -66.69506 1.00000
+ 24 -66.69449 1.00000 -66.69449 1.00000
+ 25 -66.69283 1.00000 -66.69283 1.00000
+ 26 -66.69280 1.00000 -66.69280 1.00000
+ 27 -66.67727 1.00000 -66.67727 1.00000
+ 28 -66.67688 1.00000 -66.67688 1.00000
+ 29 -66.67638 1.00000 -66.67638 1.00000
+ 30 -66.67633 1.00000 -66.67633 1.00000
+ 31 -66.64258 1.00000 -66.64258 1.00000
+ 32 -66.64229 1.00000 -66.64229 1.00000
+ 33 -66.64176 1.00000 -66.64176 1.00000
+ 34 -66.64173 1.00000 -66.64173 1.00000
+ 35 -66.60221 1.00000 -66.60221 1.00000
+ 36 -66.60174 1.00000 -66.60174 1.00000
+ 37 -66.60129 1.00000 -66.60129 1.00000
+ 38 -66.60126 1.00000 -66.60126 1.00000
+ 39 -66.59187 1.00000 -66.59187 1.00000
+ 40 -66.59167 1.00000 -66.59167 1.00000
+ 41 -66.54219 1.00000 -66.54219 1.00000
+ 42 -66.54194 1.00000 -66.54194 1.00000
+ 43 -66.48208 1.00000 -66.48208 1.00000
+ 44 -66.48204 1.00000 -66.48204 1.00000
+ 45 -66.46116 1.00000 -66.46116 1.00000
+ 46 -66.46046 1.00000 -66.46046 1.00000
+ 47 -66.45849 1.00000 -66.45849 1.00000
+ 48 -66.45821 1.00000 -66.45821 1.00000
+ 49 -35.45771 1.00000 -35.45771 1.00000
+ 50 -35.45535 1.00000 -35.45535 1.00000
+ 51 -35.45486 1.00000 -35.45486 1.00000
+ 52 -34.04662 1.00000 -34.04662 1.00000
+ 53 -34.03968 1.00000 -34.03968 1.00000
+ 54 -34.02637 1.00000 -34.02637 1.00000
+ 55 -34.02351 1.00000 -34.02351 1.00000
+ 56 -34.01885 1.00000 -34.01885 1.00000
+ 57 -34.01834 1.00000 -34.01834 1.00000
+ 58 -33.95745 1.00000 -33.95745 1.00000
+ 59 -33.95671 1.00000 -33.95671 1.00000
+ 60 -33.95496 1.00000 -33.95496 1.00000
+ 61 -33.95366 1.00000 -33.95366 1.00000
+ 62 -33.93971 1.00000 -33.93971 1.00000
+ 63 -33.93773 1.00000 -33.93773 1.00000
+ 64 -33.93734 1.00000 -33.93734 1.00000
+ 65 -33.93728 1.00000 -33.93728 1.00000
+ 66 -33.93657 1.00000 -33.93657 1.00000
+ 67 -33.93554 1.00000 -33.93554 1.00000
+ 68 -33.93535 1.00000 -33.93535 1.00000
+ 69 -33.93192 1.00000 -33.93192 1.00000
+ 70 -33.54778 1.00000 -33.54778 1.00000
+ 71 -33.53791 1.00000 -33.53791 1.00000
+ 72 -33.53324 1.00000 -33.53324 1.00000
+ 73 -33.52614 1.00000 -33.52614 1.00000
+ 74 -33.52069 1.00000 -33.52069 1.00000
+ 75 -33.51642 1.00000 -33.51642 1.00000
+ 76 -33.51613 1.00000 -33.51613 1.00000
+ 77 -33.51512 1.00000 -33.51512 1.00000
+ 78 -33.51476 1.00000 -33.51476 1.00000
+ 79 -33.51388 1.00000 -33.51388 1.00000
+ 80 -33.51171 1.00000 -33.51171 1.00000
+ 81 -33.50852 1.00000 -33.50852 1.00000
+ 82 -33.50804 1.00000 -33.50804 1.00000
+ 83 -33.50753 1.00000 -33.50753 1.00000
+ 84 -33.49960 1.00000 -33.49960 1.00000
+ 85 -33.49583 1.00000 -33.49583 1.00000
+ 86 -33.49354 1.00000 -33.49354 1.00000
+ 87 -33.49245 1.00000 -33.49245 1.00000
+ 88 -33.49133 1.00000 -33.49133 1.00000
+ 89 -33.48707 1.00000 -33.48707 1.00000
+ 90 -33.48675 1.00000 -33.48675 1.00000
+ 91 -33.48629 1.00000 -33.48629 1.00000
+ 92 -33.48282 1.00000 -33.48282 1.00000
+ 93 -33.48073 1.00000 -33.48073 1.00000
+ 94 -33.48049 1.00000 -33.48049 1.00000
+ 95 -33.47847 1.00000 -33.47847 1.00000
+ 96 -33.47757 1.00000 -33.47757 1.00000
+ 97 -33.47506 1.00000 -33.47506 1.00000
+ 98 -33.47501 1.00000 -33.47501 1.00000
+ 99 -33.47391 1.00000 -33.47391 1.00000
+ 100 -33.47330 1.00000 -33.47330 1.00000
+ 101 -33.46978 1.00000 -33.46978 1.00000
+ 102 -33.46804 1.00000 -33.46804 1.00000
+ 103 -33.46645 1.00000 -33.46645 1.00000
+ 104 -33.46609 1.00000 -33.46609 1.00000
+ 105 -33.46576 1.00000 -33.46576 1.00000
+ 106 -33.46503 1.00000 -33.46503 1.00000
+ 107 -33.46219 1.00000 -33.46219 1.00000
+ 108 -33.46120 1.00000 -33.46120 1.00000
+ 109 -33.46081 1.00000 -33.46081 1.00000
+ 110 -33.45904 1.00000 -33.45904 1.00000
+ 111 -33.45794 1.00000 -33.45794 1.00000
+ 112 -33.44916 1.00000 -33.44916 1.00000
+ 113 -33.44749 1.00000 -33.44749 1.00000
+ 114 -33.44721 1.00000 -33.44721 1.00000
+ 115 -33.44478 1.00000 -33.44478 1.00000
+ 116 -33.44378 1.00000 -33.44378 1.00000
+ 117 -33.44299 1.00000 -33.44299 1.00000
+ 118 -33.44094 1.00000 -33.44094 1.00000
+ 119 -33.43794 1.00000 -33.43794 1.00000
+ 120 -33.43549 1.00000 -33.43549 1.00000
+ 121 -33.43547 1.00000 -33.43547 1.00000
+ 122 -33.43467 1.00000 -33.43467 1.00000
+ 123 -33.43310 1.00000 -33.43310 1.00000
+ 124 -33.42762 1.00000 -33.42762 1.00000
+ 125 -33.42478 1.00000 -33.42478 1.00000
+ 126 -33.42460 1.00000 -33.42460 1.00000
+ 127 -33.42306 1.00000 -33.42306 1.00000
+ 128 -33.42258 1.00000 -33.42258 1.00000
+ 129 -33.42104 1.00000 -33.42104 1.00000
+ 130 -33.41589 1.00000 -33.41589 1.00000
+ 131 -33.41529 1.00000 -33.41529 1.00000
+ 132 -33.41364 1.00000 -33.41364 1.00000
+ 133 -33.41151 1.00000 -33.41151 1.00000
+ 134 -33.40567 1.00000 -33.40567 1.00000
+ 135 -33.40433 1.00000 -33.40433 1.00000
+ 136 -33.40116 1.00000 -33.40116 1.00000
+ 137 -33.39989 1.00000 -33.39989 1.00000
+ 138 -33.39953 1.00000 -33.39953 1.00000
+ 139 -33.39880 1.00000 -33.39880 1.00000
+ 140 -33.39726 1.00000 -33.39726 1.00000
+ 141 -33.39614 1.00000 -33.39614 1.00000
+ 142 -33.37645 1.00000 -33.37645 1.00000
+ 143 -33.37490 1.00000 -33.37490 1.00000
+ 144 -33.37422 1.00000 -33.37422 1.00000
+ 145 -33.37241 1.00000 -33.37241 1.00000
+ 146 -33.37153 1.00000 -33.37153 1.00000
+ 147 -33.37030 1.00000 -33.37030 1.00000
+ 148 -33.36994 1.00000 -33.36994 1.00000
+ 149 -33.36975 1.00000 -33.36975 1.00000
+ 150 -33.36959 1.00000 -33.36959 1.00000
+ 151 -33.36818 1.00000 -33.36818 1.00000
+ 152 -33.36818 1.00000 -33.36818 1.00000
+ 153 -33.36765 1.00000 -33.36765 1.00000
+ 154 -33.33868 1.00000 -33.33868 1.00000
+ 155 -33.33794 1.00000 -33.33794 1.00000
+ 156 -33.33781 1.00000 -33.33781 1.00000
+ 157 -33.33715 1.00000 -33.33715 1.00000
+ 158 -33.33624 1.00000 -33.33624 1.00000
+ 159 -33.33548 1.00000 -33.33548 1.00000
+ 160 -33.33440 1.00000 -33.33440 1.00000
+ 161 -33.33387 1.00000 -33.33387 1.00000
+ 162 -33.33379 1.00000 -33.33379 1.00000
+ 163 -33.33371 1.00000 -33.33371 1.00000
+ 164 -33.33353 1.00000 -33.33353 1.00000
+ 165 -33.33320 1.00000 -33.33320 1.00000
+ 166 -33.32965 1.00000 -33.32965 1.00000
+ 167 -33.32885 1.00000 -33.32885 1.00000
+ 168 -33.32508 1.00000 -33.32508 1.00000
+ 169 -33.32477 1.00000 -33.32477 1.00000
+ 170 -33.32475 1.00000 -33.32475 1.00000
+ 171 -33.32385 1.00000 -33.32385 1.00000
+ 172 -33.28085 1.00000 -33.28085 1.00000
+ 173 -33.28003 1.00000 -33.28003 1.00000
+ 174 -33.27653 1.00000 -33.27653 1.00000
+ 175 -33.27622 1.00000 -33.27622 1.00000
+ 176 -33.27531 1.00000 -33.27531 1.00000
+ 177 -33.27431 1.00000 -33.27431 1.00000
+ 178 -33.22310 1.00000 -33.22310 1.00000
+ 179 -33.22266 1.00000 -33.22266 1.00000
+ 180 -33.21515 1.00000 -33.21515 1.00000
+ 181 -33.21471 1.00000 -33.21471 1.00000
+ 182 -33.21358 1.00000 -33.21358 1.00000
+ 183 -33.21197 1.00000 -33.21197 1.00000
+ 184 -33.21101 1.00000 -33.21101 1.00000
+ 185 -33.21011 1.00000 -33.21011 1.00000
+ 186 -33.19772 1.00000 -33.19772 1.00000
+ 187 -33.19741 1.00000 -33.19741 1.00000
+ 188 -33.19668 1.00000 -33.19668 1.00000
+ 189 -33.19624 1.00000 -33.19624 1.00000
+ 190 -33.19251 1.00000 -33.19251 1.00000
+ 191 -33.19091 1.00000 -33.19091 1.00000
+ 192 -33.18932 1.00000 -33.18932 1.00000
+ 193 -33.18827 1.00000 -33.18827 1.00000
+ 194 -33.18109 1.00000 -33.18109 1.00000
+ 195 -33.18074 1.00000 -33.18074 1.00000
+ 196 -14.36018 1.00000 -14.36018 1.00000
+ 197 -13.94387 1.00000 -13.94387 1.00000
+ 198 -13.86954 1.00000 -13.86954 1.00000
+ 199 -13.86760 1.00000 -13.86760 1.00000
+ 200 -13.86358 1.00000 -13.86358 1.00000
+ 201 -13.84755 1.00000 -13.84755 1.00000
+ 202 -13.83666 1.00000 -13.83666 1.00000
+ 203 -13.75802 1.00000 -13.75802 1.00000
+ 204 -13.75710 1.00000 -13.75710 1.00000
+ 205 -13.70282 1.00000 -13.70282 1.00000
+ 206 -13.69895 1.00000 -13.69895 1.00000
+ 207 -13.68763 1.00000 -13.68763 1.00000
+ 208 -13.61950 1.00000 -13.61950 1.00000
+ 209 -13.60226 1.00000 -13.60226 1.00000
+ 210 -13.56263 1.00000 -13.56263 1.00000
+ 211 -13.51587 1.00000 -13.51587 1.00000
+ 212 -13.51307 1.00000 -13.51307 1.00000
+ 213 -13.44809 1.00000 -13.44809 1.00000
+ 214 -13.41008 1.00000 -13.41008 1.00000
+ 215 -13.37573 1.00000 -13.37573 1.00000
+ 216 -13.36071 1.00000 -13.36071 1.00000
+ 217 -13.35083 1.00000 -13.35083 1.00000
+ 218 -13.34332 1.00000 -13.34332 1.00000
+ 219 -13.33676 1.00000 -13.33676 1.00000
+ 220 -13.31904 1.00000 -13.31904 1.00000
+ 221 -13.31014 1.00000 -13.31014 1.00000
+ 222 -13.29459 1.00000 -13.29459 1.00000
+ 223 -13.29286 1.00000 -13.29286 1.00000
+ 224 -13.27594 1.00000 -13.27594 1.00000
+ 225 -13.24305 1.00000 -13.24305 1.00000
+ 226 -13.21103 1.00000 -13.21103 1.00000
+ 227 -13.20406 1.00000 -13.20406 1.00000
+ 228 -13.19955 1.00000 -13.19955 1.00000
+ 229 -13.19230 1.00000 -13.19230 1.00000
+ 230 -13.17275 1.00000 -13.17275 1.00000
+ 231 -13.17164 1.00000 -13.17164 1.00000
+ 232 -13.15058 1.00000 -13.15058 1.00000
+ 233 -13.13694 1.00000 -13.13694 1.00000
+ 234 -13.12557 1.00000 -13.12557 1.00000
+ 235 -13.11954 1.00000 -13.11954 1.00000
+ 236 -13.10235 1.00000 -13.10235 1.00000
+ 237 -13.10133 1.00000 -13.10133 1.00000
+ 238 -13.09757 1.00000 -13.09757 1.00000
+ 239 -13.06592 1.00000 -13.06592 1.00000
+ 240 -13.05639 1.00000 -13.05639 1.00000
+ 241 -13.04173 1.00000 -13.04173 1.00000
+ 242 -13.01672 1.00000 -13.01672 1.00000
+ 243 0.42521 1.00000 0.42521 1.00000
+ 244 0.43221 1.00000 0.43221 1.00000
+ 245 0.43448 1.00000 0.43448 1.00000
+ 246 0.51055 1.00000 0.51055 1.00000
+ 247 0.91477 1.00000 0.91477 1.00000
+ 248 0.91726 1.00000 0.91726 1.00000
+ 249 0.91843 1.00000 0.91843 1.00000
+ 250 0.93903 1.00000 0.93903 1.00000
+ 251 1.22769 1.00000 1.22769 1.00000
+ 252 1.24974 1.00000 1.24974 1.00000
+ 253 1.37060 1.00000 1.37060 1.00000
+ 254 1.41497 1.00000 1.41497 1.00000
+ 255 1.41523 1.00000 1.41523 1.00000
+ 256 1.47847 1.00000 1.47847 1.00000
+ 257 1.48131 1.00000 1.48131 1.00000
+ 258 1.49447 1.00000 1.49447 1.00000
+ 259 1.53471 1.00000 1.53471 1.00000
+ 260 1.56669 1.00000 1.56669 1.00000
+ 261 1.58581 1.00000 1.58581 1.00000
+ 262 1.60107 1.00000 1.60107 1.00000
+ 263 1.61244 1.00000 1.61244 1.00000
+ 264 1.63577 1.00000 1.63577 1.00000
+ 265 1.64561 1.00000 1.64561 1.00000
+ 266 1.65074 1.00000 1.65074 1.00000
+ 267 1.68241 1.00000 1.68241 1.00000
+ 268 1.69062 1.00000 1.69062 1.00000
+ 269 1.73157 1.00000 1.73157 1.00000
+ 270 1.75094 1.00000 1.75094 1.00000
+ 271 1.78961 1.00000 1.78961 1.00000
+ 272 1.83764 1.00000 1.83764 1.00000
+ 273 1.84217 1.00000 1.84217 1.00000
+ 274 1.86042 1.00000 1.86042 1.00000
+ 275 1.87104 1.00000 1.87104 1.00000
+ 276 1.97088 1.00000 1.97088 1.00000
+ 277 2.05892 1.00000 2.05892 1.00000
+ 278 2.09350 1.00000 2.09350 1.00000
+ 279 2.13520 1.00000 2.13520 1.00000
+ 280 2.17482 1.00000 2.17482 1.00000
+ 281 2.19621 1.00000 2.19621 1.00000
+ 282 2.25414 1.00000 2.25414 1.00000
+ 283 2.31096 1.00000 2.31096 1.00000
+ 284 2.37649 1.00000 2.37649 1.00000
+ 285 2.41922 1.00000 2.41922 1.00000
+ 286 2.49137 1.00000 2.49137 1.00000
+ 287 2.50004 1.00000 2.50004 1.00000
+ 288 2.51595 1.00000 2.51595 1.00000
+ 289 2.56097 1.00000 2.56097 1.00000
+ 290 2.56762 1.00000 2.56762 1.00000
+ 291 2.58488 1.00000 2.58488 1.00000
+ 292 2.69618 1.00000 2.69618 1.00000
+ 293 2.70568 1.00000 2.70568 1.00000
+ 294 2.73166 1.00000 2.73166 1.00000
+ 295 2.79478 1.00000 2.79478 1.00000
+ 296 2.82538 1.00000 2.82538 1.00000
+ 297 2.83726 1.00000 2.83726 1.00000
+ 298 2.87971 1.00000 2.87971 1.00000
+ 299 2.96048 1.00000 2.96048 1.00000
+ 300 3.01481 1.00000 3.01481 1.00000
+ 301 3.04373 1.00000 3.04373 1.00000
+ 302 3.16199 1.00000 3.16199 1.00000
+ 303 3.24118 1.00000 3.24118 1.00000
+ 304 3.24967 1.00000 3.24967 1.00000
+ 305 3.36708 1.00000 3.36708 1.00000
+ 306 3.36794 1.00000 3.36794 1.00000
+ 307 3.43602 1.00000 3.43602 1.00000
+ 308 3.43629 1.00000 3.43629 1.00000
+ 309 3.50467 1.00000 3.50467 1.00000
+ 310 3.61021 1.00000 3.61021 1.00000
+ 311 3.62749 1.00000 3.62749 1.00000
+ 312 3.66879 1.00000 3.66879 1.00000
+ 313 3.73834 1.00000 3.73834 1.00000
+ 314 4.00866 1.00000 4.00866 1.00000
+ 315 4.04876 1.00000 4.04876 1.00000
+ 316 4.07499 1.00000 4.07499 1.00000
+ 317 4.11609 1.00000 4.11609 1.00000
+ 318 4.11967 1.00000 4.11967 1.00000
+ 319 4.12621 1.00000 4.12621 1.00000
+ 320 4.13327 1.00000 4.13327 1.00000
+ 321 4.14700 1.00000 4.14700 1.00000
+ 322 4.17143 1.00000 4.17143 1.00000
+ 323 4.19153 1.00000 4.19153 1.00000
+ 324 4.22149 1.00000 4.22149 1.00000
+ 325 4.22811 1.00000 4.22811 1.00000
+ 326 4.23188 1.00000 4.23188 1.00000
+ 327 4.26519 1.00000 4.26519 1.00000
+ 328 4.33172 1.00000 4.33172 1.00000
+ 329 4.33707 1.00000 4.33707 1.00000
+ 330 4.35510 1.00000 4.35510 1.00000
+ 331 4.36624 1.00000 4.36624 1.00000
+ 332 4.39041 1.00000 4.39041 1.00000
+ 333 4.39541 1.00000 4.39541 1.00000
+ 334 4.41123 1.00000 4.41123 1.00000
+ 335 4.41613 1.00000 4.41613 1.00000
+ 336 4.42015 1.00000 4.42015 1.00000
+ 337 4.43295 1.00000 4.43295 1.00000
+ 338 4.43534 1.00000 4.43534 1.00000
+ 339 4.45476 1.00000 4.45476 1.00000
+ 340 4.46156 1.00000 4.46156 1.00000
+ 341 4.49170 1.00000 4.49170 1.00000
+ 342 4.50153 1.00000 4.50153 1.00000
+ 343 4.52887 1.00000 4.52887 1.00000
+ 344 4.54703 1.00000 4.54703 1.00000
+ 345 4.54859 1.00000 4.54859 1.00000
+ 346 4.56575 1.00000 4.56575 1.00000
+ 347 4.59269 1.00000 4.59269 1.00000
+ 348 4.64696 1.00000 4.64696 1.00000
+ 349 4.65372 1.00000 4.65372 1.00000
+ 350 4.67454 1.00000 4.67454 1.00000
+ 351 4.69990 1.00000 4.69990 1.00000
+ 352 4.70018 1.00000 4.70018 1.00000
+ 353 4.73448 1.00000 4.73448 1.00000
+ 354 4.73496 1.00000 4.73496 1.00000
+ 355 4.73545 1.00000 4.73545 1.00000
+ 356 4.76321 1.00000 4.76321 1.00000
+ 357 4.76583 1.00000 4.76583 1.00000
+ 358 4.78632 1.00000 4.78632 1.00000
+ 359 4.81348 1.00000 4.81348 1.00000
+ 360 4.82144 1.00000 4.82144 1.00000
+ 361 4.84275 1.00000 4.84275 1.00000
+ 362 4.85049 1.00000 4.85049 1.00000
+ 363 4.91664 1.00000 4.91664 1.00000
+ 364 4.97572 1.00000 4.97572 1.00000
+ 365 4.98084 1.00000 4.98084 1.00000
+ 366 4.98465 1.00000 4.98465 1.00000
+ 367 4.98681 1.00000 4.98681 1.00000
+ 368 4.99469 1.00000 4.99469 1.00000
+ 369 5.00319 1.00000 5.00319 1.00000
+ 370 5.06682 1.00000 5.06682 1.00000
+ 371 5.06966 1.00000 5.06966 1.00000
+ 372 5.11046 1.00000 5.11046 1.00000
+ 373 5.18473 1.00000 5.18473 1.00000
+ 374 5.19103 1.00000 5.19103 1.00000
+ 375 5.22583 1.00000 5.22583 1.00000
+ 376 5.23240 1.00000 5.23240 1.00000
+ 377 5.28155 1.00000 5.28155 1.00000
+ 378 5.28383 1.00000 5.28383 1.00000
+ 379 5.35238 1.00000 5.35238 1.00000
+ 380 5.42324 1.00000 5.42324 1.00000
+ 381 5.43118 1.00000 5.43118 1.00000
+ 382 5.44785 1.00000 5.44785 1.00000
+ 383 5.46752 1.00000 5.46752 1.00000
+ 384 6.94658 1.00000 6.94658 1.00000
+ 385 9.37490 0.49994 9.37490 0.49994
+ 386 10.41017 0.00003 10.41017 0.00003
+ 387 10.48942 0.00001 10.48942 0.00001
+ 388 10.48948 0.00001 10.48948 0.00001
+ 389 11.78251 0.00000 11.78251 0.00000
+ 390 12.03298 0.00000 12.03298 0.00000
+ 391 12.30403 0.00000 12.30403 0.00000
+ 392 12.37368 0.00000 12.37368 0.00000
+ 393 12.40196 0.00000 12.40196 0.00000
+ 394 12.53137 0.00000 12.53137 0.00000
+ 395 12.65557 0.00000 12.65557 0.00000
+ 396 12.69076 0.00000 12.69076 0.00000
+ 397 12.69810 0.00000 12.69810 0.00000
+ 398 12.84315 0.00000 12.84315 0.00000
+ 399 12.98601 0.00000 12.98601 0.00000
+ 400 13.01482 0.00000 13.01482 0.00000
+ 401 13.27345 0.00000 13.27345 0.00000
+ 402 13.30165 0.00000 13.30165 0.00000
+ 403 13.47366 0.00000 13.47366 0.00000
+ 404 13.69839 0.00000 13.69839 0.00000
+ 405 13.74711 0.00000 13.74711 0.00000
+ 406 13.99301 0.00000 13.99301 0.00000
+ 407 14.00972 0.00000 14.00972 0.00000
+ 408 14.03143 0.00000 14.03143 0.00000
+ 409 14.05159 0.00000 14.05159 0.00000
+ 410 14.07756 0.00000 14.07756 0.00000
+ 411 14.10221 0.00000 14.10221 0.00000
+ 412 14.15715 0.00000 14.15715 0.00000
+ 413 14.39991 0.00000 14.39991 0.00000
+ 414 14.46845 0.00000 14.46845 0.00000
+ 415 14.48754 0.00000 14.48754 0.00000
+ 416 14.71139 0.00000 14.71139 0.00000
+ 417 14.74145 0.00000 14.74145 0.00000
+ 418 14.81403 0.00000 14.81403 0.00000
+ 419 14.87533 0.00000 14.87533 0.00000
+ 420 14.89665 0.00000 14.89665 0.00000
+ 421 15.01837 0.00000 15.01837 0.00000
+ 422 15.07976 0.00000 15.07976 0.00000
+ 423 15.10798 0.00000 15.10798 0.00000
+ 424 15.22286 0.00000 15.22286 0.00000
+ 425 15.25458 0.00000 15.25458 0.00000
+ 426 15.37127 0.00000 15.37127 0.00000
+ 427 15.38411 0.00000 15.38411 0.00000
+ 428 15.45323 0.00000 15.45323 0.00000
+ 429 15.45371 0.00000 15.45371 0.00000
+ 430 15.54597 0.00000 15.54597 0.00000
+ 431 15.56981 0.00000 15.56981 0.00000
+ 432 15.65054 0.00000 15.65054 0.00000
+ 433 15.69515 0.00000 15.69515 0.00000
+ 434 15.72785 0.00000 15.72785 0.00000
+ 435 15.89035 0.00000 15.89035 0.00000
+ 436 15.93322 0.00000 15.93322 0.00000
+ 437 15.96038 0.00000 15.96038 0.00000
+ 438 16.22168 0.00000 16.22168 0.00000
+ 439 16.28066 0.00000 16.28066 0.00000
+ 440 16.30833 0.00000 16.30833 0.00000
+ 441 16.35890 0.00000 16.35890 0.00000
+ 442 16.36654 0.00000 16.36654 0.00000
+ 443 16.43427 0.00000 16.43427 0.00000
+ 444 16.46389 0.00000 16.46389 0.00000
+ 445 16.50424 0.00000 16.50424 0.00000
+ 446 16.54084 0.00000 16.54084 0.00000
+ 447 16.56324 0.00000 16.56324 0.00000
+ 448 16.59756 0.00000 16.59756 0.00000
+ 449 16.70961 0.00000 16.70961 0.00000
+ 450 16.77348 0.00000 16.77348 0.00000
+ 451 16.80416 0.00000 16.80416 0.00000
+ 452 16.85201 0.00000 16.85201 0.00000
+ 453 16.93187 0.00000 16.93186 0.00000
+ 454 16.97354 0.00000 16.97354 0.00000
+ 455 16.98196 0.00000 16.98196 0.00000
+ 456 17.08659 0.00000 17.08659 0.00000
+ 457 17.10583 0.00000 17.10583 0.00000
+ 458 17.10808 0.00000 17.10804 0.00000
+ 459 17.10906 0.00000 17.10906 0.00000
+ 460 17.18686 0.00000 17.18686 0.00000
+ 461 17.24733 0.00000 17.24726 0.00000
+ 462 17.28676 0.00000 17.28668 0.00000
+ 463 17.29829 0.00000 17.29805 0.00000
+ 464 17.32638 0.00000 17.32638 0.00000
+ 465 17.43483 0.00000 17.43482 0.00000
+ 466 17.58331 0.00000 17.57744 0.00000
+
+Fermi level: 9.37487
+
+Gap: 2.428 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.03441 -0.01898 -0.01277
+ 1 Mg -0.00210 -0.03352 0.00772
+ 2 Mg -0.00311 -0.01856 -0.11782
+ 3 Mg -0.00772 0.12136 -0.09279
+ 4 Mg 0.00210 0.03352 -0.00772
+ 5 Mg 0.02936 0.10444 0.05996
+ 6 Mg 0.03441 0.01898 0.01277
+ 7 Mg 0.03312 0.04429 -0.06433
+ 8 Mg -0.00849 -0.10091 -0.07148
+ 9 Mg 0.00772 -0.12136 0.09279
+ 10 Mg -0.11303 -0.09788 0.01935
+ 11 Mg 0.00311 0.01856 0.11782
+ 12 Mg 0.02231 0.01063 0.02001
+ 13 Mg -0.09736 0.06231 0.09680
+ 14 Mg -0.03024 0.03967 -0.04262
+ 15 Mg 0.01700 -0.10006 -0.05609
+ 16 Mg 0.08106 -0.02499 0.00130
+ 17 Mg -0.01144 0.01123 0.03808
+ 18 Mg -0.00898 0.03213 -0.00643
+ 19 Mg 0.02958 0.10793 0.03038
+ 20 Mg 0.01911 -0.01403 0.03032
+ 21 Mg 0.03146 -0.01704 -0.02770
+ 22 Mg -0.00272 -0.00732 -0.03082
+ 23 Mg 0.09130 0.03346 0.06913
+ 24 Mg 0.01104 -0.00646 0.01802
+ 25 Mg 0.03435 0.02817 -0.00863
+ 26 Mg -0.01595 0.03047 0.00224
+ 27 Mg -0.02958 -0.10793 -0.03038
+ 28 Mg 0.00898 -0.03213 0.00643
+ 29 Mg -0.08106 0.02499 -0.00130
+ 30 Mg -0.01700 0.10006 0.05609
+ 31 Mg 0.03024 -0.03967 0.04262
+ 32 Mg 0.10375 -0.10513 0.03978
+ 33 Mg -0.03435 -0.02817 0.00863
+ 34 Mg -0.01104 0.00646 -0.01802
+ 35 Mg 0.00272 0.00732 0.03082
+ 36 Mg -0.03146 0.01704 0.02770
+ 37 Mg -0.01911 0.01403 -0.03032
+ 38 Mg 0.00849 0.10091 0.07148
+ 39 Mg -0.03312 -0.04429 0.06433
+ 40 Mg 0.01595 -0.03047 -0.00224
+ 41 Mg -0.02936 -0.10444 -0.05996
+ 42 Mg 0.09736 -0.06231 -0.09680
+ 43 Mg -0.02231 -0.01063 -0.02001
+ 44 Mg -0.10375 0.10513 -0.03978
+ 45 Mg 0.11303 0.09788 -0.01935
+ 46 Mg 0.01144 -0.01123 -0.03808
+ 47 Mg -0.09130 -0.03346 -0.06913
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.00356 -0.05158 0.04175
+ 50 O -0.03602 -0.11877 -0.03115
+ 51 O 0.04163 -0.00935 0.04476
+ 52 O -0.07800 -0.02176 0.01536
+ 53 O 0.19561 0.03306 -0.10799
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O -0.01269 0.05351 -0.01524
+ 56 O 0.07800 0.02176 -0.01536
+ 57 O -0.06082 -0.01991 0.04619
+ 58 O 0.01332 0.00225 -0.00735
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O 0.01984 -0.05230 0.01130
+ 61 O 0.03602 0.11877 0.03115
+ 62 O -0.07370 -0.00283 0.02808
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.00356 0.05158 -0.04175
+ 65 O -0.10560 -0.01785 0.05829
+ 66 O -0.01984 0.05230 -0.01130
+ 67 O 0.03122 -0.11242 0.02212
+ 68 O -0.01582 0.01451 -0.02688
+ 69 O -0.04163 0.00935 -0.04476
+ 70 O -0.00063 -0.00011 0.00035
+ 71 O 0.01269 -0.05351 0.01524
+ 72 O -0.02343 -0.04224 -0.05537
+ 73 O 0.01803 -0.01414 0.02566
+ 74 O -0.19561 -0.03306 0.10799
+ 75 O -0.04587 0.04443 -0.01840
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.05724 -0.00109 0.05930
+ 78 O -0.01803 0.01414 -0.02566
+ 79 O 0.02343 0.04224 0.05537
+ 80 O -0.01332 -0.00225 0.00735
+ 81 O -0.01862 0.01324 -0.05747
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.02233 0.10890 0.06336
+ 84 O 0.01582 -0.01451 0.02688
+ 85 O -0.03122 0.11242 -0.02212
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O 0.10560 0.01785 -0.05829
+ 88 O 0.02233 -0.10890 -0.06336
+ 89 O 0.07370 0.00283 -0.02808
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.00063 0.00011 -0.00035
+ 92 O 0.05724 0.00109 -0.05930
+ 93 O 0.06082 0.01991 -0.04619
+ 94 O 0.04587 -0.04443 0.01840
+ 95 O 0.01862 -0.01324 0.05747
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMgOO O OMO
+ O Mgg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.275350 0.133469 7.793355 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575526 -2.173821 7.114424 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178236 5.256322 7.788690 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.414660 2.907297 7.067766 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856800 0.140198 7.829594 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.675939 0.569794 6.333250 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.556624 -2.167092 7.150662 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.009595 -1.729715 5.725240 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.500479 -1.275738 4.274584 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.022790 5.227196 7.876252 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.608751 5.662643 6.445365 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.740786 2.878171 7.155328 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.845276 3.346513 5.678115 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.825174 3.765590 4.273312 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.474901 0.513605 6.451771 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.880931 0.969552 4.992856 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.746859 1.432820 3.546647 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.192457 -1.721555 5.695545 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579371 -1.318493 4.268626 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.010736 -0.822462 2.828982 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570581 5.671332 6.392890 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.133404 6.221162 5.262577 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.557343 6.536973 3.553714 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325032 3.314988 5.728688 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.856803 3.518969 4.440914 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.128452 4.024179 2.787440 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019573 1.012866 4.979473 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.448186 1.403497 3.575597 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858079 1.899529 2.135953 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.184309 -0.851785 2.857932 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.556520 -0.388517 1.411722 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.037450 0.067430 -0.047192 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.208215 6.111397 4.988462 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.847177 6.724972 3.617139 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.138078 7.230182 1.963665 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.276068 4.212178 2.850865 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.852129 4.527989 1.142002 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.851855 5.077820 0.011689 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.937930 1.856773 2.129995 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.447046 2.310751 0.679339 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730230 -0.431831 1.425106 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.113390 0.011241 0.071329 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.205903 6.983561 2.131267 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.564001 7.402639 0.726464 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.822862 4.637754 1.416117 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.327476 5.086508 -0.040786 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.557345 2.302590 0.709034 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.706045 7.434163 0.675891 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305482 -0.202290 4.619970 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.473878 7.777910 3.929066 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.398796 4.945677 4.611968 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.089806 2.613279 3.931208 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.814659 -0.137703 4.600851 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.828384 7.677633 3.897030 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.941271 8.135872 2.473371 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.266403 8.545016 1.119844 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.658274 4.949017 4.592157 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.024121 2.645055 3.900371 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.557199 2.971242 2.475513 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.091165 3.495335 1.067693 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.868031 0.783325 1.784609 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.856870 1.159023 0.365764 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.694604 8.104096 2.504208 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.944305 8.732596 0.963265 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.679455 6.399089 8.142112 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.680071 5.803474 1.792611 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.013342 6.245757 0.357022 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.547110 3.071518 2.507549 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.012755 3.510463 1.097960 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.594785 1.295812 8.237607 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.252110 0.718738 1.803728 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.713203 1.219633 0.359632 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.485309 6.373458 8.229390 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.280116 6.838681 6.706411 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.705970 7.238688 5.306619 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.376999 5.800134 1.812422 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.853009 6.231643 0.394218 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.482027 1.274303 8.017692 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.195446 1.735404 6.801906 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.663030 2.016555 5.441314 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.419420 -0.577987 6.038815 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.955424 6.860190 6.926325 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.372440 7.253816 5.336886 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.294617 4.503394 6.047556 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.047859 1.761035 6.714627 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.547678 2.204135 5.284735 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.724248 -0.638598 6.044947 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.865716 4.517508 6.010361 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:03:24 69.495005 -3.11 +0.0000
+iter: 2 18:03:28 69.494056 -4.14 -3.40 -0.0000
+iter: 3 18:03:33 69.493909c -5.11 -3.40 -0.0000
+iter: 4 18:03:37 69.495264c -4.87 -3.39 -0.0000
+iter: 5 18:03:42 69.495321c -6.16 -3.89 -0.0000
+iter: 6 18:03:47 69.495410c -5.91 -3.89 -0.0000
+iter: 7 18:03:51 69.495440c -6.30 -3.95 -0.0000
+iter: 8 18:03:56 69.495481c -6.65 -4.20c -0.0000
+iter: 9 18:04:00 69.495483c -6.84 -4.53c -0.0000
+iter: 10 18:04:05 69.495487c -7.25 -4.59c -0.0000
+iter: 11 18:04:09 69.495489c -7.87c -4.78c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-0.432316, -8.003801, -3.233759) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.474624
+Potential: +1762.590103
+External: +0.000000
+XC: -507.748392
+Entropy (-ST): -0.138758
+Local: +10.197781
+SIC: +0.000000
+--------------------------
+Free energy: +69.426110
+Extrapolated: +69.495489
+
+Spin contamination: 0.000004 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.68705 1.00000 -68.68705 1.00000
+ 1 -67.23154 1.00000 -67.23154 1.00000
+ 2 -67.23136 1.00000 -67.23136 1.00000
+ 3 -67.21208 1.00000 -67.21208 1.00000
+ 4 -67.21198 1.00000 -67.21198 1.00000
+ 5 -67.21173 1.00000 -67.21173 1.00000
+ 6 -67.21105 1.00000 -67.21105 1.00000
+ 7 -66.78832 1.00000 -66.78832 1.00000
+ 8 -66.78712 1.00000 -66.78712 1.00000
+ 9 -66.78628 1.00000 -66.78628 1.00000
+ 10 -66.78557 1.00000 -66.78557 1.00000
+ 11 -66.77226 1.00000 -66.77226 1.00000
+ 12 -66.77133 1.00000 -66.77133 1.00000
+ 13 -66.77074 1.00000 -66.77074 1.00000
+ 14 -66.77052 1.00000 -66.77052 1.00000
+ 15 -66.75977 1.00000 -66.75977 1.00000
+ 16 -66.75975 1.00000 -66.75975 1.00000
+ 17 -66.75921 1.00000 -66.75921 1.00000
+ 18 -66.75912 1.00000 -66.75912 1.00000
+ 19 -66.67953 1.00000 -66.67953 1.00000
+ 20 -66.67741 1.00000 -66.67741 1.00000
+ 21 -66.67738 1.00000 -66.67738 1.00000
+ 22 -66.67727 1.00000 -66.67727 1.00000
+ 23 -66.67694 1.00000 -66.67694 1.00000
+ 24 -66.67596 1.00000 -66.67596 1.00000
+ 25 -66.67557 1.00000 -66.67557 1.00000
+ 26 -66.67538 1.00000 -66.67538 1.00000
+ 27 -66.66866 1.00000 -66.66866 1.00000
+ 28 -66.66833 1.00000 -66.66833 1.00000
+ 29 -66.66794 1.00000 -66.66794 1.00000
+ 30 -66.66776 1.00000 -66.66776 1.00000
+ 31 -66.65858 1.00000 -66.65858 1.00000
+ 32 -66.65853 1.00000 -66.65853 1.00000
+ 33 -66.65802 1.00000 -66.65802 1.00000
+ 34 -66.65784 1.00000 -66.65784 1.00000
+ 35 -66.59321 1.00000 -66.59321 1.00000
+ 36 -66.59273 1.00000 -66.59273 1.00000
+ 37 -66.59230 1.00000 -66.59230 1.00000
+ 38 -66.59226 1.00000 -66.59226 1.00000
+ 39 -66.58386 1.00000 -66.58386 1.00000
+ 40 -66.58365 1.00000 -66.58365 1.00000
+ 41 -66.51422 1.00000 -66.51422 1.00000
+ 42 -66.51391 1.00000 -66.51391 1.00000
+ 43 -66.50500 1.00000 -66.50500 1.00000
+ 44 -66.50485 1.00000 -66.50485 1.00000
+ 45 -66.48423 1.00000 -66.48423 1.00000
+ 46 -66.48355 1.00000 -66.48355 1.00000
+ 47 -66.48151 1.00000 -66.48151 1.00000
+ 48 -66.48128 1.00000 -66.48128 1.00000
+ 49 -35.43779 1.00000 -35.43779 1.00000
+ 50 -35.43568 1.00000 -35.43568 1.00000
+ 51 -35.43455 1.00000 -35.43455 1.00000
+ 52 -34.02957 1.00000 -34.02957 1.00000
+ 53 -34.02291 1.00000 -34.02291 1.00000
+ 54 -34.00974 1.00000 -34.00974 1.00000
+ 55 -34.00691 1.00000 -34.00691 1.00000
+ 56 -34.00235 1.00000 -34.00235 1.00000
+ 57 -34.00181 1.00000 -34.00181 1.00000
+ 58 -33.94164 1.00000 -33.94164 1.00000
+ 59 -33.94093 1.00000 -33.94093 1.00000
+ 60 -33.93895 1.00000 -33.93895 1.00000
+ 61 -33.93767 1.00000 -33.93767 1.00000
+ 62 -33.92332 1.00000 -33.92332 1.00000
+ 63 -33.92189 1.00000 -33.92189 1.00000
+ 64 -33.92153 1.00000 -33.92153 1.00000
+ 65 -33.92142 1.00000 -33.92142 1.00000
+ 66 -33.92077 1.00000 -33.92077 1.00000
+ 67 -33.91921 1.00000 -33.91921 1.00000
+ 68 -33.91898 1.00000 -33.91898 1.00000
+ 69 -33.91558 1.00000 -33.91558 1.00000
+ 70 -33.56675 1.00000 -33.56675 1.00000
+ 71 -33.55696 1.00000 -33.55696 1.00000
+ 72 -33.55214 1.00000 -33.55214 1.00000
+ 73 -33.54486 1.00000 -33.54486 1.00000
+ 74 -33.53877 1.00000 -33.53877 1.00000
+ 75 -33.53457 1.00000 -33.53457 1.00000
+ 76 -33.53438 1.00000 -33.53438 1.00000
+ 77 -33.53328 1.00000 -33.53328 1.00000
+ 78 -33.53209 1.00000 -33.53209 1.00000
+ 79 -33.53045 1.00000 -33.53045 1.00000
+ 80 -33.52736 1.00000 -33.52736 1.00000
+ 81 -33.52644 1.00000 -33.52644 1.00000
+ 82 -33.52439 1.00000 -33.52439 1.00000
+ 83 -33.52264 1.00000 -33.52264 1.00000
+ 84 -33.51837 1.00000 -33.51837 1.00000
+ 85 -33.51373 1.00000 -33.51373 1.00000
+ 86 -33.51050 1.00000 -33.51050 1.00000
+ 87 -33.50934 1.00000 -33.50934 1.00000
+ 88 -33.50797 1.00000 -33.50797 1.00000
+ 89 -33.50361 1.00000 -33.50361 1.00000
+ 90 -33.50322 1.00000 -33.50322 1.00000
+ 91 -33.50239 1.00000 -33.50239 1.00000
+ 92 -33.49809 1.00000 -33.49809 1.00000
+ 93 -33.49740 1.00000 -33.49740 1.00000
+ 94 -33.49677 1.00000 -33.49677 1.00000
+ 95 -33.49557 1.00000 -33.49557 1.00000
+ 96 -33.49299 1.00000 -33.49299 1.00000
+ 97 -33.49252 1.00000 -33.49252 1.00000
+ 98 -33.48315 1.00000 -33.48315 1.00000
+ 99 -33.48241 1.00000 -33.48241 1.00000
+ 100 -33.48208 1.00000 -33.48208 1.00000
+ 101 -33.48122 1.00000 -33.48122 1.00000
+ 102 -33.48023 1.00000 -33.48023 1.00000
+ 103 -33.47661 1.00000 -33.47661 1.00000
+ 104 -33.47429 1.00000 -33.47429 1.00000
+ 105 -33.47405 1.00000 -33.47405 1.00000
+ 106 -33.45968 1.00000 -33.45968 1.00000
+ 107 -33.45536 1.00000 -33.45536 1.00000
+ 108 -33.45297 1.00000 -33.45297 1.00000
+ 109 -33.44625 1.00000 -33.44625 1.00000
+ 110 -33.44218 1.00000 -33.44218 1.00000
+ 111 -33.44012 1.00000 -33.44012 1.00000
+ 112 -33.43559 1.00000 -33.43559 1.00000
+ 113 -33.43497 1.00000 -33.43497 1.00000
+ 114 -33.43179 1.00000 -33.43179 1.00000
+ 115 -33.42795 1.00000 -33.42795 1.00000
+ 116 -33.42589 1.00000 -33.42589 1.00000
+ 117 -33.42476 1.00000 -33.42476 1.00000
+ 118 -33.42330 1.00000 -33.42330 1.00000
+ 119 -33.42166 1.00000 -33.42166 1.00000
+ 120 -33.42125 1.00000 -33.42125 1.00000
+ 121 -33.42066 1.00000 -33.42066 1.00000
+ 122 -33.41976 1.00000 -33.41976 1.00000
+ 123 -33.41881 1.00000 -33.41881 1.00000
+ 124 -33.41727 1.00000 -33.41727 1.00000
+ 125 -33.41689 1.00000 -33.41689 1.00000
+ 126 -33.41341 1.00000 -33.41341 1.00000
+ 127 -33.41005 1.00000 -33.41005 1.00000
+ 128 -33.40945 1.00000 -33.40945 1.00000
+ 129 -33.40893 1.00000 -33.40893 1.00000
+ 130 -33.40574 1.00000 -33.40574 1.00000
+ 131 -33.40333 1.00000 -33.40333 1.00000
+ 132 -33.40292 1.00000 -33.40292 1.00000
+ 133 -33.40253 1.00000 -33.40253 1.00000
+ 134 -33.40184 1.00000 -33.40184 1.00000
+ 135 -33.40096 1.00000 -33.40096 1.00000
+ 136 -33.39931 1.00000 -33.39931 1.00000
+ 137 -33.39318 1.00000 -33.39318 1.00000
+ 138 -33.39044 1.00000 -33.39044 1.00000
+ 139 -33.38937 1.00000 -33.38937 1.00000
+ 140 -33.38815 1.00000 -33.38815 1.00000
+ 141 -33.38700 1.00000 -33.38700 1.00000
+ 142 -33.38637 1.00000 -33.38637 1.00000
+ 143 -33.38580 1.00000 -33.38580 1.00000
+ 144 -33.38356 1.00000 -33.38356 1.00000
+ 145 -33.38114 1.00000 -33.38114 1.00000
+ 146 -33.37941 1.00000 -33.37941 1.00000
+ 147 -33.37792 1.00000 -33.37792 1.00000
+ 148 -33.37783 1.00000 -33.37783 1.00000
+ 149 -33.37386 1.00000 -33.37386 1.00000
+ 150 -33.37359 1.00000 -33.37359 1.00000
+ 151 -33.37201 1.00000 -33.37201 1.00000
+ 152 -33.36964 1.00000 -33.36964 1.00000
+ 153 -33.36904 1.00000 -33.36904 1.00000
+ 154 -33.32960 1.00000 -33.32960 1.00000
+ 155 -33.32909 1.00000 -33.32909 1.00000
+ 156 -33.32901 1.00000 -33.32901 1.00000
+ 157 -33.32842 1.00000 -33.32842 1.00000
+ 158 -33.32745 1.00000 -33.32745 1.00000
+ 159 -33.32630 1.00000 -33.32630 1.00000
+ 160 -33.32626 1.00000 -33.32626 1.00000
+ 161 -33.32612 1.00000 -33.32612 1.00000
+ 162 -33.32505 1.00000 -33.32505 1.00000
+ 163 -33.32478 1.00000 -33.32478 1.00000
+ 164 -33.32475 1.00000 -33.32475 1.00000
+ 165 -33.32425 1.00000 -33.32425 1.00000
+ 166 -33.32157 1.00000 -33.32157 1.00000
+ 167 -33.32102 1.00000 -33.32102 1.00000
+ 168 -33.31817 1.00000 -33.31817 1.00000
+ 169 -33.31705 1.00000 -33.31705 1.00000
+ 170 -33.31669 1.00000 -33.31669 1.00000
+ 171 -33.31638 1.00000 -33.31638 1.00000
+ 172 -33.25547 1.00000 -33.25547 1.00000
+ 173 -33.25315 1.00000 -33.25315 1.00000
+ 174 -33.25241 1.00000 -33.25241 1.00000
+ 175 -33.25230 1.00000 -33.25230 1.00000
+ 176 -33.25004 1.00000 -33.25004 1.00000
+ 177 -33.24832 1.00000 -33.24832 1.00000
+ 178 -33.24587 1.00000 -33.24587 1.00000
+ 179 -33.24523 1.00000 -33.24523 1.00000
+ 180 -33.23637 1.00000 -33.23637 1.00000
+ 181 -33.23455 1.00000 -33.23455 1.00000
+ 182 -33.23184 1.00000 -33.23184 1.00000
+ 183 -33.23115 1.00000 -33.23115 1.00000
+ 184 -33.23054 1.00000 -33.23054 1.00000
+ 185 -33.23004 1.00000 -33.23004 1.00000
+ 186 -33.22041 1.00000 -33.22041 1.00000
+ 187 -33.22034 1.00000 -33.22034 1.00000
+ 188 -33.21963 1.00000 -33.21963 1.00000
+ 189 -33.21908 1.00000 -33.21908 1.00000
+ 190 -33.21430 1.00000 -33.21430 1.00000
+ 191 -33.21238 1.00000 -33.21238 1.00000
+ 192 -33.21091 1.00000 -33.21091 1.00000
+ 193 -33.20996 1.00000 -33.20996 1.00000
+ 194 -33.20394 1.00000 -33.20394 1.00000
+ 195 -33.20348 1.00000 -33.20348 1.00000
+ 196 -14.35797 1.00000 -14.35797 1.00000
+ 197 -13.92704 1.00000 -13.92704 1.00000
+ 198 -13.87884 1.00000 -13.87884 1.00000
+ 199 -13.85021 1.00000 -13.85021 1.00000
+ 200 -13.84523 1.00000 -13.84523 1.00000
+ 201 -13.84408 1.00000 -13.84408 1.00000
+ 202 -13.82112 1.00000 -13.82112 1.00000
+ 203 -13.76242 1.00000 -13.76242 1.00000
+ 204 -13.75560 1.00000 -13.75560 1.00000
+ 205 -13.73423 1.00000 -13.73423 1.00000
+ 206 -13.68796 1.00000 -13.68796 1.00000
+ 207 -13.67250 1.00000 -13.67250 1.00000
+ 208 -13.59546 1.00000 -13.59546 1.00000
+ 209 -13.59294 1.00000 -13.59294 1.00000
+ 210 -13.55423 1.00000 -13.55423 1.00000
+ 211 -13.52255 1.00000 -13.52255 1.00000
+ 212 -13.51148 1.00000 -13.51148 1.00000
+ 213 -13.44979 1.00000 -13.44979 1.00000
+ 214 -13.41873 1.00000 -13.41873 1.00000
+ 215 -13.36255 1.00000 -13.36255 1.00000
+ 216 -13.35862 1.00000 -13.35862 1.00000
+ 217 -13.33985 1.00000 -13.33985 1.00000
+ 218 -13.33556 1.00000 -13.33556 1.00000
+ 219 -13.33430 1.00000 -13.33430 1.00000
+ 220 -13.31755 1.00000 -13.31755 1.00000
+ 221 -13.30954 1.00000 -13.30954 1.00000
+ 222 -13.29629 1.00000 -13.29629 1.00000
+ 223 -13.28002 1.00000 -13.28002 1.00000
+ 224 -13.26569 1.00000 -13.26569 1.00000
+ 225 -13.24511 1.00000 -13.24511 1.00000
+ 226 -13.23298 1.00000 -13.23298 1.00000
+ 227 -13.21388 1.00000 -13.21388 1.00000
+ 228 -13.20303 1.00000 -13.20303 1.00000
+ 229 -13.20124 1.00000 -13.20124 1.00000
+ 230 -13.19111 1.00000 -13.19111 1.00000
+ 231 -13.17872 1.00000 -13.17872 1.00000
+ 232 -13.15705 1.00000 -13.15705 1.00000
+ 233 -13.14730 1.00000 -13.14730 1.00000
+ 234 -13.13570 1.00000 -13.13570 1.00000
+ 235 -13.12580 1.00000 -13.12580 1.00000
+ 236 -13.11301 1.00000 -13.11301 1.00000
+ 237 -13.10935 1.00000 -13.10935 1.00000
+ 238 -13.10929 1.00000 -13.10929 1.00000
+ 239 -13.07120 1.00000 -13.07120 1.00000
+ 240 -13.05766 1.00000 -13.05766 1.00000
+ 241 -13.04062 1.00000 -13.04062 1.00000
+ 242 -13.01166 1.00000 -13.01166 1.00000
+ 243 0.42680 1.00000 0.42680 1.00000
+ 244 0.43650 1.00000 0.43650 1.00000
+ 245 0.43878 1.00000 0.43878 1.00000
+ 246 0.51417 1.00000 0.51417 1.00000
+ 247 0.91248 1.00000 0.91248 1.00000
+ 248 0.91774 1.00000 0.91774 1.00000
+ 249 0.91995 1.00000 0.91995 1.00000
+ 250 0.96399 1.00000 0.96399 1.00000
+ 251 1.24631 1.00000 1.24631 1.00000
+ 252 1.26903 1.00000 1.26903 1.00000
+ 253 1.36751 1.00000 1.36751 1.00000
+ 254 1.39158 1.00000 1.39158 1.00000
+ 255 1.39331 1.00000 1.39331 1.00000
+ 256 1.48400 1.00000 1.48400 1.00000
+ 257 1.49672 1.00000 1.49672 1.00000
+ 258 1.51122 1.00000 1.51122 1.00000
+ 259 1.53625 1.00000 1.53625 1.00000
+ 260 1.57591 1.00000 1.57591 1.00000
+ 261 1.58328 1.00000 1.58328 1.00000
+ 262 1.58907 1.00000 1.58907 1.00000
+ 263 1.60942 1.00000 1.60942 1.00000
+ 264 1.63724 1.00000 1.63724 1.00000
+ 265 1.64357 1.00000 1.64357 1.00000
+ 266 1.64592 1.00000 1.64592 1.00000
+ 267 1.67826 1.00000 1.67826 1.00000
+ 268 1.68690 1.00000 1.68690 1.00000
+ 269 1.73176 1.00000 1.73176 1.00000
+ 270 1.75212 1.00000 1.75212 1.00000
+ 271 1.78483 1.00000 1.78483 1.00000
+ 272 1.84013 1.00000 1.84013 1.00000
+ 273 1.85319 1.00000 1.85319 1.00000
+ 274 1.86471 1.00000 1.86471 1.00000
+ 275 1.86645 1.00000 1.86645 1.00000
+ 276 1.97018 1.00000 1.97018 1.00000
+ 277 2.05416 1.00000 2.05416 1.00000
+ 278 2.10672 1.00000 2.10672 1.00000
+ 279 2.13934 1.00000 2.13934 1.00000
+ 280 2.17362 1.00000 2.17362 1.00000
+ 281 2.19638 1.00000 2.19638 1.00000
+ 282 2.25204 1.00000 2.25204 1.00000
+ 283 2.31479 1.00000 2.31479 1.00000
+ 284 2.37296 1.00000 2.37296 1.00000
+ 285 2.43543 1.00000 2.43543 1.00000
+ 286 2.47420 1.00000 2.47420 1.00000
+ 287 2.49737 1.00000 2.49737 1.00000
+ 288 2.51472 1.00000 2.51472 1.00000
+ 289 2.54724 1.00000 2.54724 1.00000
+ 290 2.56666 1.00000 2.56666 1.00000
+ 291 2.59458 1.00000 2.59458 1.00000
+ 292 2.69100 1.00000 2.69100 1.00000
+ 293 2.71214 1.00000 2.71214 1.00000
+ 294 2.72979 1.00000 2.72979 1.00000
+ 295 2.79546 1.00000 2.79546 1.00000
+ 296 2.82707 1.00000 2.82707 1.00000
+ 297 2.84550 1.00000 2.84550 1.00000
+ 298 2.87931 1.00000 2.87931 1.00000
+ 299 2.95850 1.00000 2.95850 1.00000
+ 300 3.01730 1.00000 3.01730 1.00000
+ 301 3.04434 1.00000 3.04434 1.00000
+ 302 3.16246 1.00000 3.16246 1.00000
+ 303 3.23892 1.00000 3.23892 1.00000
+ 304 3.26570 1.00000 3.26570 1.00000
+ 305 3.37383 1.00000 3.37383 1.00000
+ 306 3.37454 1.00000 3.37454 1.00000
+ 307 3.43563 1.00000 3.43563 1.00000
+ 308 3.43740 1.00000 3.43740 1.00000
+ 309 3.48938 1.00000 3.48938 1.00000
+ 310 3.60784 1.00000 3.60784 1.00000
+ 311 3.63534 1.00000 3.63534 1.00000
+ 312 3.66752 1.00000 3.66752 1.00000
+ 313 3.73424 1.00000 3.73424 1.00000
+ 314 4.01431 1.00000 4.01431 1.00000
+ 315 4.04684 1.00000 4.04684 1.00000
+ 316 4.06725 1.00000 4.06725 1.00000
+ 317 4.12051 1.00000 4.12051 1.00000
+ 318 4.12340 1.00000 4.12340 1.00000
+ 319 4.13604 1.00000 4.13604 1.00000
+ 320 4.14029 1.00000 4.14029 1.00000
+ 321 4.14913 1.00000 4.14913 1.00000
+ 322 4.17715 1.00000 4.17715 1.00000
+ 323 4.19139 1.00000 4.19139 1.00000
+ 324 4.20982 1.00000 4.20982 1.00000
+ 325 4.22231 1.00000 4.22231 1.00000
+ 326 4.23964 1.00000 4.23964 1.00000
+ 327 4.26891 1.00000 4.26891 1.00000
+ 328 4.33084 1.00000 4.33084 1.00000
+ 329 4.33128 1.00000 4.33128 1.00000
+ 330 4.35136 1.00000 4.35136 1.00000
+ 331 4.36699 1.00000 4.36699 1.00000
+ 332 4.39219 1.00000 4.39219 1.00000
+ 333 4.40214 1.00000 4.40214 1.00000
+ 334 4.40410 1.00000 4.40410 1.00000
+ 335 4.40842 1.00000 4.40842 1.00000
+ 336 4.41824 1.00000 4.41824 1.00000
+ 337 4.43173 1.00000 4.43173 1.00000
+ 338 4.43766 1.00000 4.43766 1.00000
+ 339 4.45313 1.00000 4.45313 1.00000
+ 340 4.45673 1.00000 4.45673 1.00000
+ 341 4.49516 1.00000 4.49516 1.00000
+ 342 4.50101 1.00000 4.50101 1.00000
+ 343 4.52264 1.00000 4.52264 1.00000
+ 344 4.54137 1.00000 4.54137 1.00000
+ 345 4.55754 1.00000 4.55754 1.00000
+ 346 4.56853 1.00000 4.56853 1.00000
+ 347 4.59441 1.00000 4.59441 1.00000
+ 348 4.64617 1.00000 4.64617 1.00000
+ 349 4.64957 1.00000 4.64957 1.00000
+ 350 4.66240 1.00000 4.66240 1.00000
+ 351 4.69329 1.00000 4.69329 1.00000
+ 352 4.69626 1.00000 4.69626 1.00000
+ 353 4.72821 1.00000 4.72821 1.00000
+ 354 4.73189 1.00000 4.73189 1.00000
+ 355 4.74046 1.00000 4.74046 1.00000
+ 356 4.75286 1.00000 4.75286 1.00000
+ 357 4.76739 1.00000 4.76739 1.00000
+ 358 4.77607 1.00000 4.77607 1.00000
+ 359 4.80518 1.00000 4.80518 1.00000
+ 360 4.81199 1.00000 4.81199 1.00000
+ 361 4.83990 1.00000 4.83990 1.00000
+ 362 4.84472 1.00000 4.84472 1.00000
+ 363 4.91246 1.00000 4.91246 1.00000
+ 364 4.98148 1.00000 4.98148 1.00000
+ 365 4.98289 1.00000 4.98289 1.00000
+ 366 4.98308 1.00000 4.98308 1.00000
+ 367 4.98953 1.00000 4.98953 1.00000
+ 368 5.00058 1.00000 5.00058 1.00000
+ 369 5.00102 1.00000 5.00102 1.00000
+ 370 5.05602 1.00000 5.05602 1.00000
+ 371 5.06679 1.00000 5.06679 1.00000
+ 372 5.11360 1.00000 5.11360 1.00000
+ 373 5.18628 1.00000 5.18628 1.00000
+ 374 5.18829 1.00000 5.18829 1.00000
+ 375 5.21637 1.00000 5.21637 1.00000
+ 376 5.22161 1.00000 5.22161 1.00000
+ 377 5.28573 1.00000 5.28573 1.00000
+ 378 5.28945 1.00000 5.28945 1.00000
+ 379 5.34638 1.00000 5.34638 1.00000
+ 380 5.42244 1.00000 5.42244 1.00000
+ 381 5.43457 1.00000 5.43457 1.00000
+ 382 5.44478 1.00000 5.44478 1.00000
+ 383 5.45805 1.00000 5.45805 1.00000
+ 384 6.95966 1.00000 6.95966 1.00000
+ 385 9.37714 0.49995 9.37714 0.49995
+ 386 10.42372 0.00003 10.42372 0.00003
+ 387 10.49483 0.00001 10.49483 0.00001
+ 388 10.51243 0.00001 10.51243 0.00001
+ 389 11.78815 0.00000 11.78815 0.00000
+ 390 12.03156 0.00000 12.03156 0.00000
+ 391 12.29776 0.00000 12.29776 0.00000
+ 392 12.39197 0.00000 12.39197 0.00000
+ 393 12.41288 0.00000 12.41288 0.00000
+ 394 12.52025 0.00000 12.52025 0.00000
+ 395 12.62329 0.00000 12.62329 0.00000
+ 396 12.67185 0.00000 12.67185 0.00000
+ 397 12.69204 0.00000 12.69204 0.00000
+ 398 12.85406 0.00000 12.85406 0.00000
+ 399 12.99708 0.00000 12.99708 0.00000
+ 400 13.03901 0.00000 13.03901 0.00000
+ 401 13.27586 0.00000 13.27586 0.00000
+ 402 13.28204 0.00000 13.28204 0.00000
+ 403 13.48793 0.00000 13.48793 0.00000
+ 404 13.70900 0.00000 13.70900 0.00000
+ 405 13.75394 0.00000 13.75394 0.00000
+ 406 13.98643 0.00000 13.98643 0.00000
+ 407 14.01407 0.00000 14.01407 0.00000
+ 408 14.03313 0.00000 14.03313 0.00000
+ 409 14.06160 0.00000 14.06160 0.00000
+ 410 14.08013 0.00000 14.08013 0.00000
+ 411 14.10409 0.00000 14.10409 0.00000
+ 412 14.15674 0.00000 14.15674 0.00000
+ 413 14.38147 0.00000 14.38147 0.00000
+ 414 14.47825 0.00000 14.47825 0.00000
+ 415 14.49351 0.00000 14.49351 0.00000
+ 416 14.70886 0.00000 14.70886 0.00000
+ 417 14.73701 0.00000 14.73701 0.00000
+ 418 14.81083 0.00000 14.81083 0.00000
+ 419 14.87983 0.00000 14.87983 0.00000
+ 420 14.89015 0.00000 14.89015 0.00000
+ 421 15.02384 0.00000 15.02384 0.00000
+ 422 15.05825 0.00000 15.05825 0.00000
+ 423 15.10713 0.00000 15.10713 0.00000
+ 424 15.24073 0.00000 15.24073 0.00000
+ 425 15.24809 0.00000 15.24809 0.00000
+ 426 15.36838 0.00000 15.36838 0.00000
+ 427 15.39433 0.00000 15.39433 0.00000
+ 428 15.43959 0.00000 15.43959 0.00000
+ 429 15.45947 0.00000 15.45947 0.00000
+ 430 15.51277 0.00000 15.51277 0.00000
+ 431 15.56498 0.00000 15.56498 0.00000
+ 432 15.64755 0.00000 15.64755 0.00000
+ 433 15.68960 0.00000 15.68960 0.00000
+ 434 15.73867 0.00000 15.73867 0.00000
+ 435 15.87724 0.00000 15.87724 0.00000
+ 436 15.91128 0.00000 15.91128 0.00000
+ 437 15.95715 0.00000 15.95715 0.00000
+ 438 16.22813 0.00000 16.22813 0.00000
+ 439 16.29064 0.00000 16.29064 0.00000
+ 440 16.31278 0.00000 16.31278 0.00000
+ 441 16.34701 0.00000 16.34701 0.00000
+ 442 16.38425 0.00000 16.38425 0.00000
+ 443 16.44434 0.00000 16.44434 0.00000
+ 444 16.47540 0.00000 16.47540 0.00000
+ 445 16.51470 0.00000 16.51470 0.00000
+ 446 16.53141 0.00000 16.53141 0.00000
+ 447 16.58600 0.00000 16.58600 0.00000
+ 448 16.59103 0.00000 16.59103 0.00000
+ 449 16.71417 0.00000 16.71417 0.00000
+ 450 16.76553 0.00000 16.76553 0.00000
+ 451 16.77733 0.00000 16.77733 0.00000
+ 452 16.87381 0.00000 16.87381 0.00000
+ 453 16.94057 0.00000 16.94056 0.00000
+ 454 16.99221 0.00000 16.99221 0.00000
+ 455 16.99649 0.00000 16.99649 0.00000
+ 456 17.09602 0.00000 17.09602 0.00000
+ 457 17.09867 0.00000 17.09769 0.00000
+ 458 17.10107 0.00000 17.10107 0.00000
+ 459 17.11483 0.00000 17.11483 0.00000
+ 460 17.19077 0.00000 17.19077 0.00000
+ 461 17.23021 0.00000 17.22922 0.00000
+ 462 17.26352 0.00000 17.25566 0.00000
+ 463 17.29012 0.00000 17.29016 0.00000
+ 464 17.30256 0.00000 17.30255 0.00000
+ 465 17.36154 0.00000 17.33760 0.00000
+ 466 17.45190 0.00000 17.45183 0.00000
+
+Fermi level: 9.37711
+
+Gap: 2.417 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.02285 -0.01301 -0.00902
+ 1 Mg 0.00741 0.00559 -0.00387
+ 2 Mg -0.01719 0.00008 -0.00927
+ 3 Mg 0.01159 0.02405 -0.00887
+ 4 Mg -0.00741 -0.00558 0.00387
+ 5 Mg -0.01467 0.08912 0.12085
+ 6 Mg 0.02285 0.01301 0.00902
+ 7 Mg 0.03358 0.02965 -0.06030
+ 8 Mg -0.08481 -0.10594 -0.06593
+ 9 Mg -0.01159 -0.02405 0.00887
+ 10 Mg -0.00355 -0.01681 -0.00350
+ 11 Mg 0.01719 -0.00009 0.00928
+ 12 Mg 0.04458 0.01793 -0.02651
+ 13 Mg -0.00314 0.01567 0.00719
+ 14 Mg -0.08135 0.12582 -0.10884
+ 15 Mg 0.03293 -0.04330 -0.04447
+ 16 Mg 0.07424 -0.01142 0.00077
+ 17 Mg -0.00725 0.00792 0.02564
+ 18 Mg -0.00317 -0.00946 -0.00865
+ 19 Mg 0.04231 0.05602 0.00294
+ 20 Mg -0.00494 0.00283 -0.00809
+ 21 Mg 0.03404 -0.01291 -0.02767
+ 22 Mg 0.04879 -0.00215 -0.02504
+ 23 Mg -0.00089 -0.00314 0.01926
+ 24 Mg -0.00588 0.01613 -0.00571
+ 25 Mg 0.03666 0.02486 -0.01136
+ 26 Mg 0.00833 -0.00292 -0.00482
+ 27 Mg -0.04231 -0.05602 -0.00294
+ 28 Mg 0.00317 0.00946 0.00865
+ 29 Mg -0.07424 0.01142 -0.00077
+ 30 Mg -0.03293 0.04331 0.04447
+ 31 Mg 0.08135 -0.12582 0.10884
+ 32 Mg 0.01924 -0.01884 -0.00815
+ 33 Mg -0.03666 -0.02486 0.01136
+ 34 Mg 0.00588 -0.01613 0.00571
+ 35 Mg -0.04879 0.00215 0.02504
+ 36 Mg -0.03404 0.01291 0.02767
+ 37 Mg 0.00494 -0.00283 0.00809
+ 38 Mg 0.08481 0.10594 0.06593
+ 39 Mg -0.03358 -0.02965 0.06030
+ 40 Mg -0.00833 0.00292 0.00482
+ 41 Mg 0.01467 -0.08912 -0.12085
+ 42 Mg 0.00314 -0.01567 -0.00719
+ 43 Mg -0.04458 -0.01793 0.02651
+ 44 Mg -0.01924 0.01884 0.00815
+ 45 Mg 0.00355 0.01681 0.00350
+ 46 Mg 0.00725 -0.00792 -0.02564
+ 47 Mg 0.00089 0.00314 -0.01926
+ 48 Mg -0.00000 0.00000 0.00000
+ 49 O -0.01169 0.01066 0.06135
+ 50 O 0.01059 -0.09208 -0.01279
+ 51 O 0.06821 -0.02507 0.06688
+ 52 O -0.02336 -0.00429 0.02525
+ 53 O 0.13713 0.02318 -0.07570
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O -0.02258 0.04368 -0.02941
+ 56 O 0.02336 0.00429 -0.02525
+ 57 O -0.02646 -0.02879 -0.00846
+ 58 O -0.01612 -0.00272 0.00890
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O 0.02414 -0.04341 0.02855
+ 61 O -0.01059 0.09208 0.01279
+ 62 O -0.01352 0.02204 0.03053
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O 0.01168 -0.01066 -0.06135
+ 65 O -0.10895 -0.01842 0.06015
+ 66 O -0.02414 0.04341 -0.02855
+ 67 O -0.00377 -0.07434 -0.02959
+ 68 O 0.02452 -0.02416 0.01816
+ 69 O -0.06821 0.02507 -0.06688
+ 70 O 0.00884 0.00149 -0.00488
+ 71 O 0.02258 -0.04368 0.02941
+ 72 O -0.02868 -0.02580 -0.05984
+ 73 O -0.00890 0.02680 -0.02678
+ 74 O -0.13713 -0.02318 0.07570
+ 75 O -0.05394 -0.02175 -0.02512
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.03368 -0.00535 0.00623
+ 78 O 0.00890 -0.02680 0.02678
+ 79 O 0.02867 0.02580 0.05984
+ 80 O 0.01612 0.00272 -0.00890
+ 81 O -0.02763 0.03193 -0.08928
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.00746 0.09261 0.01107
+ 84 O -0.02452 0.02416 -0.01816
+ 85 O 0.00377 0.07434 0.02959
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O 0.10895 0.01842 -0.06015
+ 88 O 0.00746 -0.09261 -0.01107
+ 89 O 0.01352 -0.02203 -0.03053
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O -0.00884 -0.00149 0.00488
+ 92 O 0.03368 0.00535 -0.00624
+ 93 O 0.02646 0.02879 0.00846
+ 94 O 0.05394 0.02175 0.02512
+ 95 O 0.02763 -0.03193 0.08928
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMgOO O OMO
+ O Mgg MOMgMg MgO
+ OMg MOMgg MgO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.275641 0.133507 7.793117 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575445 -2.174470 7.114468 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178755 5.256047 7.786522 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.414437 2.909781 7.065991 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856720 0.140847 7.829550 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.674961 0.572760 6.334904 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.556915 -2.167130 7.150900 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.008167 -1.729207 5.723624 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.500608 -1.278559 4.272460 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023014 5.224712 7.878027 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.610717 5.660587 6.445834 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.741304 2.878446 7.157496 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.844350 3.346856 5.678342 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.823281 3.766995 4.274974 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.473943 0.514974 6.450454 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.882277 0.967487 4.991376 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.744678 1.432922 3.546270 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.192518 -1.721632 5.695909 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579194 -1.317955 4.268469 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.009360 -0.819937 2.828960 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571003 5.671097 6.393584 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.132167 6.220416 5.261211 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.556980 6.536848 3.552776 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.326499 3.315423 5.730333 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.856773 3.519520 4.441028 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.126892 4.025398 2.787261 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019412 1.013501 4.979473 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.446811 1.400973 3.575618 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858257 1.898991 2.136110 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.182129 -0.851887 2.858309 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.555174 -0.386452 1.413203 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.036492 0.066061 -0.045875 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.210426 6.109325 4.988893 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845617 6.723753 3.617318 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.138047 7.229631 1.963551 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.275706 4.212303 2.851803 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.850893 4.528736 1.143368 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852278 5.078054 0.010995 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.938058 1.859595 2.132119 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.445618 2.310242 0.680954 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730390 -0.432466 1.425106 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.112411 0.008276 0.069675 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.207796 6.982157 2.129605 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.563075 7.402295 0.726237 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.820651 4.639827 1.415686 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.329442 5.088565 -0.041255 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.557284 2.302668 0.708670 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704579 7.433728 0.674246 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305386 -0.203666 4.621260 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.471415 7.773167 3.927758 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.400674 4.945224 4.613745 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.087546 2.612798 3.931770 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.809060 -0.136756 4.597760 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.829113 7.679661 3.896570 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.943531 8.136353 2.472809 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.264562 8.544150 1.120987 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.658180 4.949033 4.592105 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.024651 2.642994 3.900940 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.559662 2.975985 2.476821 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.089078 3.495538 1.068718 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867936 0.784702 1.783319 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.853721 1.158490 0.367503 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.694074 8.106157 2.503639 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.942725 8.727995 0.964719 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.679121 6.399237 8.141439 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.681949 5.803927 1.790833 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.013374 6.245762 0.357005 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.547839 3.069490 2.508008 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.011829 3.508939 1.095815 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.595212 1.295679 8.238228 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.246511 0.717791 1.806819 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.711738 1.220746 0.359204 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.487027 6.373267 8.231025 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.279689 6.838814 6.705789 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.706897 7.240213 5.308764 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.376905 5.800118 1.812474 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.852361 6.232304 0.391761 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.483378 1.278401 8.021106 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.195780 1.735255 6.802578 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661450 2.021156 5.439860 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.416270 -0.577455 6.037076 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.954073 6.856092 6.922911 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.370353 7.253614 5.335861 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.294648 4.503389 6.047574 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.049577 1.761226 6.712993 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.545837 2.205002 5.283592 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.725713 -0.639711 6.045375 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.866364 4.516848 6.012818 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:04:18 69.485518 -4.00 -0.0000
+iter: 2 18:04:23 69.485398 -5.05 -3.89 -0.0000
+iter: 3 18:04:27 69.485425c -6.11 -3.89 -0.0000
+iter: 4 18:04:32 69.485546c -5.97 -3.93 -0.0000
+iter: 5 18:04:36 69.485553c -6.75 -4.29c -0.0000
+iter: 6 18:04:41 69.485563c -6.89 -4.46c -0.0000
+iter: 7 18:04:45 69.485562c -7.49c -4.84c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.367470, -7.948026, -3.099220) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.479859
+Potential: +1762.616552
+External: +0.000000
+XC: -507.775513
+Entropy (-ST): -0.138775
+Local: +10.193769
+SIC: +0.000000
+--------------------------
+Free energy: +69.416175
+Extrapolated: +69.485562
+
+Spin contamination: 0.000007 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.70341 1.00000 -68.70341 1.00000
+ 1 -67.22254 1.00000 -67.22254 1.00000
+ 2 -67.22236 1.00000 -67.22236 1.00000
+ 3 -67.20707 1.00000 -67.20707 1.00000
+ 4 -67.20698 1.00000 -67.20698 1.00000
+ 5 -67.20673 1.00000 -67.20673 1.00000
+ 6 -67.20605 1.00000 -67.20605 1.00000
+ 7 -66.78859 1.00000 -66.78859 1.00000
+ 8 -66.78736 1.00000 -66.78736 1.00000
+ 9 -66.78648 1.00000 -66.78648 1.00000
+ 10 -66.78576 1.00000 -66.78576 1.00000
+ 11 -66.77688 1.00000 -66.77688 1.00000
+ 12 -66.77605 1.00000 -66.77605 1.00000
+ 13 -66.77541 1.00000 -66.77541 1.00000
+ 14 -66.77523 1.00000 -66.77523 1.00000
+ 15 -66.76115 1.00000 -66.76115 1.00000
+ 16 -66.76113 1.00000 -66.76113 1.00000
+ 17 -66.76057 1.00000 -66.76057 1.00000
+ 18 -66.76049 1.00000 -66.76049 1.00000
+ 19 -66.67608 1.00000 -66.67608 1.00000
+ 20 -66.67463 1.00000 -66.67463 1.00000
+ 21 -66.67265 1.00000 -66.67265 1.00000
+ 22 -66.67258 1.00000 -66.67258 1.00000
+ 23 -66.67187 1.00000 -66.67187 1.00000
+ 24 -66.67154 1.00000 -66.67154 1.00000
+ 25 -66.67135 1.00000 -66.67135 1.00000
+ 26 -66.67087 1.00000 -66.67087 1.00000
+ 27 -66.66985 1.00000 -66.66985 1.00000
+ 28 -66.66880 1.00000 -66.66880 1.00000
+ 29 -66.66810 1.00000 -66.66810 1.00000
+ 30 -66.66727 1.00000 -66.66727 1.00000
+ 31 -66.65672 1.00000 -66.65672 1.00000
+ 32 -66.65660 1.00000 -66.65660 1.00000
+ 33 -66.65609 1.00000 -66.65609 1.00000
+ 34 -66.65595 1.00000 -66.65595 1.00000
+ 35 -66.59240 1.00000 -66.59240 1.00000
+ 36 -66.59191 1.00000 -66.59191 1.00000
+ 37 -66.59149 1.00000 -66.59149 1.00000
+ 38 -66.59145 1.00000 -66.59145 1.00000
+ 39 -66.58146 1.00000 -66.58146 1.00000
+ 40 -66.58124 1.00000 -66.58124 1.00000
+ 41 -66.51391 1.00000 -66.51391 1.00000
+ 42 -66.51350 1.00000 -66.51350 1.00000
+ 43 -66.51056 1.00000 -66.51056 1.00000
+ 44 -66.51031 1.00000 -66.51031 1.00000
+ 45 -66.49218 1.00000 -66.49218 1.00000
+ 46 -66.49150 1.00000 -66.49150 1.00000
+ 47 -66.48956 1.00000 -66.48956 1.00000
+ 48 -66.48934 1.00000 -66.48934 1.00000
+ 49 -35.45425 1.00000 -35.45425 1.00000
+ 50 -35.45226 1.00000 -35.45226 1.00000
+ 51 -35.45064 1.00000 -35.45064 1.00000
+ 52 -34.02084 1.00000 -34.02084 1.00000
+ 53 -34.01419 1.00000 -34.01419 1.00000
+ 54 -34.00505 1.00000 -34.00505 1.00000
+ 55 -34.00225 1.00000 -34.00225 1.00000
+ 56 -33.99769 1.00000 -33.99769 1.00000
+ 57 -33.99715 1.00000 -33.99715 1.00000
+ 58 -33.93278 1.00000 -33.93278 1.00000
+ 59 -33.93191 1.00000 -33.93191 1.00000
+ 60 -33.93008 1.00000 -33.93008 1.00000
+ 61 -33.92856 1.00000 -33.92856 1.00000
+ 62 -33.91802 1.00000 -33.91802 1.00000
+ 63 -33.91681 1.00000 -33.91681 1.00000
+ 64 -33.91632 1.00000 -33.91632 1.00000
+ 65 -33.91629 1.00000 -33.91629 1.00000
+ 66 -33.91545 1.00000 -33.91545 1.00000
+ 67 -33.91389 1.00000 -33.91389 1.00000
+ 68 -33.91366 1.00000 -33.91366 1.00000
+ 69 -33.91023 1.00000 -33.91023 1.00000
+ 70 -33.56830 1.00000 -33.56830 1.00000
+ 71 -33.55816 1.00000 -33.55816 1.00000
+ 72 -33.55334 1.00000 -33.55334 1.00000
+ 73 -33.54543 1.00000 -33.54543 1.00000
+ 74 -33.54042 1.00000 -33.54042 1.00000
+ 75 -33.53711 1.00000 -33.53711 1.00000
+ 76 -33.53622 1.00000 -33.53622 1.00000
+ 77 -33.53590 1.00000 -33.53590 1.00000
+ 78 -33.53436 1.00000 -33.53436 1.00000
+ 79 -33.53187 1.00000 -33.53187 1.00000
+ 80 -33.52946 1.00000 -33.52946 1.00000
+ 81 -33.52892 1.00000 -33.52892 1.00000
+ 82 -33.52655 1.00000 -33.52655 1.00000
+ 83 -33.52519 1.00000 -33.52519 1.00000
+ 84 -33.52131 1.00000 -33.52131 1.00000
+ 85 -33.51608 1.00000 -33.51608 1.00000
+ 86 -33.51315 1.00000 -33.51315 1.00000
+ 87 -33.51129 1.00000 -33.51129 1.00000
+ 88 -33.51036 1.00000 -33.51036 1.00000
+ 89 -33.50534 1.00000 -33.50534 1.00000
+ 90 -33.50504 1.00000 -33.50504 1.00000
+ 91 -33.50423 1.00000 -33.50423 1.00000
+ 92 -33.50061 1.00000 -33.50061 1.00000
+ 93 -33.49999 1.00000 -33.49999 1.00000
+ 94 -33.49875 1.00000 -33.49875 1.00000
+ 95 -33.49874 1.00000 -33.49874 1.00000
+ 96 -33.49472 1.00000 -33.49472 1.00000
+ 97 -33.49363 1.00000 -33.49363 1.00000
+ 98 -33.48557 1.00000 -33.48557 1.00000
+ 99 -33.48490 1.00000 -33.48490 1.00000
+ 100 -33.48378 1.00000 -33.48378 1.00000
+ 101 -33.48315 1.00000 -33.48315 1.00000
+ 102 -33.48217 1.00000 -33.48217 1.00000
+ 103 -33.47897 1.00000 -33.47897 1.00000
+ 104 -33.47650 1.00000 -33.47650 1.00000
+ 105 -33.47644 1.00000 -33.47644 1.00000
+ 106 -33.45707 1.00000 -33.45707 1.00000
+ 107 -33.45295 1.00000 -33.45295 1.00000
+ 108 -33.44675 1.00000 -33.44675 1.00000
+ 109 -33.44037 1.00000 -33.44037 1.00000
+ 110 -33.43665 1.00000 -33.43665 1.00000
+ 111 -33.43645 1.00000 -33.43645 1.00000
+ 112 -33.43336 1.00000 -33.43336 1.00000
+ 113 -33.43312 1.00000 -33.43312 1.00000
+ 114 -33.42874 1.00000 -33.42874 1.00000
+ 115 -33.42523 1.00000 -33.42523 1.00000
+ 116 -33.42374 1.00000 -33.42374 1.00000
+ 117 -33.42247 1.00000 -33.42247 1.00000
+ 118 -33.42240 1.00000 -33.42240 1.00000
+ 119 -33.41924 1.00000 -33.41924 1.00000
+ 120 -33.41915 1.00000 -33.41915 1.00000
+ 121 -33.41740 1.00000 -33.41740 1.00000
+ 122 -33.41631 1.00000 -33.41631 1.00000
+ 123 -33.41584 1.00000 -33.41584 1.00000
+ 124 -33.41391 1.00000 -33.41391 1.00000
+ 125 -33.41363 1.00000 -33.41363 1.00000
+ 126 -33.41251 1.00000 -33.41251 1.00000
+ 127 -33.41047 1.00000 -33.41047 1.00000
+ 128 -33.40895 1.00000 -33.40895 1.00000
+ 129 -33.40627 1.00000 -33.40627 1.00000
+ 130 -33.40580 1.00000 -33.40580 1.00000
+ 131 -33.40287 1.00000 -33.40287 1.00000
+ 132 -33.40234 1.00000 -33.40234 1.00000
+ 133 -33.40216 1.00000 -33.40216 1.00000
+ 134 -33.39808 1.00000 -33.39808 1.00000
+ 135 -33.39498 1.00000 -33.39498 1.00000
+ 136 -33.39455 1.00000 -33.39455 1.00000
+ 137 -33.39394 1.00000 -33.39394 1.00000
+ 138 -33.38896 1.00000 -33.38896 1.00000
+ 139 -33.38849 1.00000 -33.38849 1.00000
+ 140 -33.38628 1.00000 -33.38628 1.00000
+ 141 -33.38617 1.00000 -33.38617 1.00000
+ 142 -33.38454 1.00000 -33.38454 1.00000
+ 143 -33.38257 1.00000 -33.38257 1.00000
+ 144 -33.38221 1.00000 -33.38221 1.00000
+ 145 -33.37695 1.00000 -33.37695 1.00000
+ 146 -33.37586 1.00000 -33.37586 1.00000
+ 147 -33.37532 1.00000 -33.37532 1.00000
+ 148 -33.37472 1.00000 -33.37472 1.00000
+ 149 -33.37205 1.00000 -33.37205 1.00000
+ 150 -33.37195 1.00000 -33.37195 1.00000
+ 151 -33.36949 1.00000 -33.36949 1.00000
+ 152 -33.36826 1.00000 -33.36826 1.00000
+ 153 -33.36760 1.00000 -33.36760 1.00000
+ 154 -33.32873 1.00000 -33.32873 1.00000
+ 155 -33.32839 1.00000 -33.32839 1.00000
+ 156 -33.32817 1.00000 -33.32817 1.00000
+ 157 -33.32770 1.00000 -33.32770 1.00000
+ 158 -33.32666 1.00000 -33.32666 1.00000
+ 159 -33.32576 1.00000 -33.32576 1.00000
+ 160 -33.32573 1.00000 -33.32573 1.00000
+ 161 -33.32539 1.00000 -33.32539 1.00000
+ 162 -33.32411 1.00000 -33.32411 1.00000
+ 163 -33.32390 1.00000 -33.32390 1.00000
+ 164 -33.32375 1.00000 -33.32375 1.00000
+ 165 -33.32317 1.00000 -33.32317 1.00000
+ 166 -33.31916 1.00000 -33.31916 1.00000
+ 167 -33.31873 1.00000 -33.31873 1.00000
+ 168 -33.31624 1.00000 -33.31624 1.00000
+ 169 -33.31499 1.00000 -33.31499 1.00000
+ 170 -33.31417 1.00000 -33.31417 1.00000
+ 171 -33.31384 1.00000 -33.31384 1.00000
+ 172 -33.25714 1.00000 -33.25714 1.00000
+ 173 -33.25491 1.00000 -33.25491 1.00000
+ 174 -33.25332 1.00000 -33.25332 1.00000
+ 175 -33.25236 1.00000 -33.25236 1.00000
+ 176 -33.25200 1.00000 -33.25200 1.00000
+ 177 -33.25162 1.00000 -33.25162 1.00000
+ 178 -33.24756 1.00000 -33.24756 1.00000
+ 179 -33.24731 1.00000 -33.24731 1.00000
+ 180 -33.24340 1.00000 -33.24340 1.00000
+ 181 -33.24179 1.00000 -33.24179 1.00000
+ 182 -33.23703 1.00000 -33.23703 1.00000
+ 183 -33.23607 1.00000 -33.23607 1.00000
+ 184 -33.23324 1.00000 -33.23324 1.00000
+ 185 -33.23300 1.00000 -33.23300 1.00000
+ 186 -33.22821 1.00000 -33.22821 1.00000
+ 187 -33.22807 1.00000 -33.22807 1.00000
+ 188 -33.22738 1.00000 -33.22738 1.00000
+ 189 -33.22684 1.00000 -33.22684 1.00000
+ 190 -33.22192 1.00000 -33.22192 1.00000
+ 191 -33.21997 1.00000 -33.21997 1.00000
+ 192 -33.21857 1.00000 -33.21857 1.00000
+ 193 -33.21760 1.00000 -33.21760 1.00000
+ 194 -33.21213 1.00000 -33.21213 1.00000
+ 195 -33.21168 1.00000 -33.21168 1.00000
+ 196 -14.35789 1.00000 -14.35789 1.00000
+ 197 -13.92317 1.00000 -13.92317 1.00000
+ 198 -13.88485 1.00000 -13.88485 1.00000
+ 199 -13.84741 1.00000 -13.84741 1.00000
+ 200 -13.84190 1.00000 -13.84190 1.00000
+ 201 -13.84112 1.00000 -13.84112 1.00000
+ 202 -13.81642 1.00000 -13.81642 1.00000
+ 203 -13.77496 1.00000 -13.77496 1.00000
+ 204 -13.75267 1.00000 -13.75267 1.00000
+ 205 -13.73260 1.00000 -13.73260 1.00000
+ 206 -13.68612 1.00000 -13.68612 1.00000
+ 207 -13.66928 1.00000 -13.66928 1.00000
+ 208 -13.59134 1.00000 -13.59134 1.00000
+ 209 -13.58948 1.00000 -13.58948 1.00000
+ 210 -13.54968 1.00000 -13.54968 1.00000
+ 211 -13.52767 1.00000 -13.52767 1.00000
+ 212 -13.50836 1.00000 -13.50836 1.00000
+ 213 -13.44989 1.00000 -13.44989 1.00000
+ 214 -13.41965 1.00000 -13.41965 1.00000
+ 215 -13.36754 1.00000 -13.36754 1.00000
+ 216 -13.35681 1.00000 -13.35681 1.00000
+ 217 -13.33614 1.00000 -13.33614 1.00000
+ 218 -13.33546 1.00000 -13.33546 1.00000
+ 219 -13.33457 1.00000 -13.33457 1.00000
+ 220 -13.31987 1.00000 -13.31987 1.00000
+ 221 -13.30829 1.00000 -13.30829 1.00000
+ 222 -13.29704 1.00000 -13.29704 1.00000
+ 223 -13.28016 1.00000 -13.28016 1.00000
+ 224 -13.26118 1.00000 -13.26118 1.00000
+ 225 -13.24919 1.00000 -13.24919 1.00000
+ 226 -13.23507 1.00000 -13.23507 1.00000
+ 227 -13.21445 1.00000 -13.21445 1.00000
+ 228 -13.20393 1.00000 -13.20393 1.00000
+ 229 -13.20331 1.00000 -13.20331 1.00000
+ 230 -13.19520 1.00000 -13.19520 1.00000
+ 231 -13.17851 1.00000 -13.17851 1.00000
+ 232 -13.15735 1.00000 -13.15735 1.00000
+ 233 -13.14918 1.00000 -13.14918 1.00000
+ 234 -13.13729 1.00000 -13.13729 1.00000
+ 235 -13.12779 1.00000 -13.12779 1.00000
+ 236 -13.11429 1.00000 -13.11429 1.00000
+ 237 -13.11173 1.00000 -13.11173 1.00000
+ 238 -13.11135 1.00000 -13.11135 1.00000
+ 239 -13.07134 1.00000 -13.07134 1.00000
+ 240 -13.05622 1.00000 -13.05622 1.00000
+ 241 -13.03889 1.00000 -13.03889 1.00000
+ 242 -13.00710 1.00000 -13.00710 1.00000
+ 243 0.42632 1.00000 0.42632 1.00000
+ 244 0.43663 1.00000 0.43663 1.00000
+ 245 0.43902 1.00000 0.43902 1.00000
+ 246 0.51416 1.00000 0.51416 1.00000
+ 247 0.91099 1.00000 0.91099 1.00000
+ 248 0.91708 1.00000 0.91708 1.00000
+ 249 0.91915 1.00000 0.91915 1.00000
+ 250 0.96310 1.00000 0.96310 1.00000
+ 251 1.25203 1.00000 1.25203 1.00000
+ 252 1.27474 1.00000 1.27474 1.00000
+ 253 1.36710 1.00000 1.36710 1.00000
+ 254 1.38472 1.00000 1.38472 1.00000
+ 255 1.38736 1.00000 1.38736 1.00000
+ 256 1.48280 1.00000 1.48280 1.00000
+ 257 1.50150 1.00000 1.50150 1.00000
+ 258 1.51474 1.00000 1.51474 1.00000
+ 259 1.53827 1.00000 1.53827 1.00000
+ 260 1.57418 1.00000 1.57418 1.00000
+ 261 1.57981 1.00000 1.57981 1.00000
+ 262 1.59090 1.00000 1.59090 1.00000
+ 263 1.61121 1.00000 1.61121 1.00000
+ 264 1.63581 1.00000 1.63581 1.00000
+ 265 1.63956 1.00000 1.63956 1.00000
+ 266 1.64892 1.00000 1.64892 1.00000
+ 267 1.67608 1.00000 1.67608 1.00000
+ 268 1.68674 1.00000 1.68674 1.00000
+ 269 1.73166 1.00000 1.73166 1.00000
+ 270 1.75549 1.00000 1.75549 1.00000
+ 271 1.78509 1.00000 1.78509 1.00000
+ 272 1.84033 1.00000 1.84033 1.00000
+ 273 1.85371 1.00000 1.85371 1.00000
+ 274 1.86332 1.00000 1.86332 1.00000
+ 275 1.87042 1.00000 1.87042 1.00000
+ 276 1.96866 1.00000 1.96866 1.00000
+ 277 2.05032 1.00000 2.05032 1.00000
+ 278 2.10687 1.00000 2.10687 1.00000
+ 279 2.14019 1.00000 2.14019 1.00000
+ 280 2.17008 1.00000 2.17008 1.00000
+ 281 2.20100 1.00000 2.20100 1.00000
+ 282 2.25192 1.00000 2.25192 1.00000
+ 283 2.31589 1.00000 2.31589 1.00000
+ 284 2.37143 1.00000 2.37143 1.00000
+ 285 2.44183 1.00000 2.44183 1.00000
+ 286 2.46694 1.00000 2.46694 1.00000
+ 287 2.50014 1.00000 2.50014 1.00000
+ 288 2.51285 1.00000 2.51285 1.00000
+ 289 2.54412 1.00000 2.54412 1.00000
+ 290 2.56987 1.00000 2.56987 1.00000
+ 291 2.59692 1.00000 2.59692 1.00000
+ 292 2.68781 1.00000 2.68781 1.00000
+ 293 2.71551 1.00000 2.71551 1.00000
+ 294 2.72867 1.00000 2.72867 1.00000
+ 295 2.79480 1.00000 2.79480 1.00000
+ 296 2.82622 1.00000 2.82622 1.00000
+ 297 2.84676 1.00000 2.84676 1.00000
+ 298 2.87993 1.00000 2.87993 1.00000
+ 299 2.95959 1.00000 2.95959 1.00000
+ 300 3.01959 1.00000 3.01959 1.00000
+ 301 3.04308 1.00000 3.04308 1.00000
+ 302 3.16204 1.00000 3.16204 1.00000
+ 303 3.23516 1.00000 3.23516 1.00000
+ 304 3.26876 1.00000 3.26876 1.00000
+ 305 3.37650 1.00000 3.37650 1.00000
+ 306 3.37714 1.00000 3.37714 1.00000
+ 307 3.43466 1.00000 3.43466 1.00000
+ 308 3.43712 1.00000 3.43712 1.00000
+ 309 3.48655 1.00000 3.48655 1.00000
+ 310 3.60984 1.00000 3.60984 1.00000
+ 311 3.63740 1.00000 3.63740 1.00000
+ 312 3.66854 1.00000 3.66854 1.00000
+ 313 3.73413 1.00000 3.73413 1.00000
+ 314 4.01832 1.00000 4.01832 1.00000
+ 315 4.05001 1.00000 4.05001 1.00000
+ 316 4.06744 1.00000 4.06744 1.00000
+ 317 4.11991 1.00000 4.11991 1.00000
+ 318 4.12378 1.00000 4.12378 1.00000
+ 319 4.13740 1.00000 4.13740 1.00000
+ 320 4.14342 1.00000 4.14342 1.00000
+ 321 4.14922 1.00000 4.14922 1.00000
+ 322 4.18321 1.00000 4.18321 1.00000
+ 323 4.19172 1.00000 4.19172 1.00000
+ 324 4.20635 1.00000 4.20635 1.00000
+ 325 4.22012 1.00000 4.22012 1.00000
+ 326 4.24401 1.00000 4.24401 1.00000
+ 327 4.27091 1.00000 4.27091 1.00000
+ 328 4.32684 1.00000 4.32684 1.00000
+ 329 4.33391 1.00000 4.33391 1.00000
+ 330 4.34977 1.00000 4.34977 1.00000
+ 331 4.36709 1.00000 4.36709 1.00000
+ 332 4.39279 1.00000 4.39279 1.00000
+ 333 4.40066 1.00000 4.40066 1.00000
+ 334 4.40484 1.00000 4.40484 1.00000
+ 335 4.40741 1.00000 4.40741 1.00000
+ 336 4.41802 1.00000 4.41802 1.00000
+ 337 4.43171 1.00000 4.43171 1.00000
+ 338 4.43826 1.00000 4.43826 1.00000
+ 339 4.45145 1.00000 4.45145 1.00000
+ 340 4.45632 1.00000 4.45632 1.00000
+ 341 4.49579 1.00000 4.49579 1.00000
+ 342 4.50295 1.00000 4.50295 1.00000
+ 343 4.52150 1.00000 4.52150 1.00000
+ 344 4.53990 1.00000 4.53990 1.00000
+ 345 4.56184 1.00000 4.56184 1.00000
+ 346 4.56768 1.00000 4.56768 1.00000
+ 347 4.59317 1.00000 4.59317 1.00000
+ 348 4.64658 1.00000 4.64658 1.00000
+ 349 4.64995 1.00000 4.64995 1.00000
+ 350 4.65861 1.00000 4.65861 1.00000
+ 351 4.69196 1.00000 4.69196 1.00000
+ 352 4.69383 1.00000 4.69383 1.00000
+ 353 4.72726 1.00000 4.72726 1.00000
+ 354 4.73414 1.00000 4.73414 1.00000
+ 355 4.74215 1.00000 4.74215 1.00000
+ 356 4.75241 1.00000 4.75241 1.00000
+ 357 4.76845 1.00000 4.76845 1.00000
+ 358 4.77481 1.00000 4.77481 1.00000
+ 359 4.80203 1.00000 4.80203 1.00000
+ 360 4.81049 1.00000 4.81049 1.00000
+ 361 4.83987 1.00000 4.83987 1.00000
+ 362 4.84504 1.00000 4.84504 1.00000
+ 363 4.91199 1.00000 4.91199 1.00000
+ 364 4.98203 1.00000 4.98203 1.00000
+ 365 4.98220 1.00000 4.98220 1.00000
+ 366 4.98229 1.00000 4.98229 1.00000
+ 367 4.98903 1.00000 4.98903 1.00000
+ 368 5.00057 1.00000 5.00057 1.00000
+ 369 5.00087 1.00000 5.00087 1.00000
+ 370 5.05584 1.00000 5.05584 1.00000
+ 371 5.06692 1.00000 5.06692 1.00000
+ 372 5.11396 1.00000 5.11396 1.00000
+ 373 5.18634 1.00000 5.18634 1.00000
+ 374 5.18950 1.00000 5.18950 1.00000
+ 375 5.21261 1.00000 5.21261 1.00000
+ 376 5.22027 1.00000 5.22027 1.00000
+ 377 5.28772 1.00000 5.28772 1.00000
+ 378 5.29183 1.00000 5.29183 1.00000
+ 379 5.34441 1.00000 5.34441 1.00000
+ 380 5.42250 1.00000 5.42250 1.00000
+ 381 5.43619 1.00000 5.43619 1.00000
+ 382 5.44442 1.00000 5.44442 1.00000
+ 383 5.45852 1.00000 5.45852 1.00000
+ 384 6.94473 1.00000 6.94473 1.00000
+ 385 9.37527 0.49994 9.37527 0.49994
+ 386 10.40969 0.00003 10.40969 0.00003
+ 387 10.47496 0.00002 10.47496 0.00002
+ 388 10.49815 0.00001 10.49815 0.00001
+ 389 11.79599 0.00000 11.79599 0.00000
+ 390 12.03150 0.00000 12.03150 0.00000
+ 391 12.30362 0.00000 12.30362 0.00000
+ 392 12.39913 0.00000 12.39913 0.00000
+ 393 12.41774 0.00000 12.41774 0.00000
+ 394 12.51783 0.00000 12.51783 0.00000
+ 395 12.61788 0.00000 12.61788 0.00000
+ 396 12.67075 0.00000 12.67075 0.00000
+ 397 12.69335 0.00000 12.69335 0.00000
+ 398 12.86237 0.00000 12.86237 0.00000
+ 399 13.00361 0.00000 13.00361 0.00000
+ 400 13.04725 0.00000 13.04725 0.00000
+ 401 13.27814 0.00000 13.27814 0.00000
+ 402 13.27913 0.00000 13.27913 0.00000
+ 403 13.49876 0.00000 13.49876 0.00000
+ 404 13.71194 0.00000 13.71194 0.00000
+ 405 13.75518 0.00000 13.75518 0.00000
+ 406 13.98522 0.00000 13.98522 0.00000
+ 407 14.01840 0.00000 14.01840 0.00000
+ 408 14.03678 0.00000 14.03678 0.00000
+ 409 14.07041 0.00000 14.07041 0.00000
+ 410 14.08053 0.00000 14.08053 0.00000
+ 411 14.11083 0.00000 14.11083 0.00000
+ 412 14.15290 0.00000 14.15290 0.00000
+ 413 14.37574 0.00000 14.37574 0.00000
+ 414 14.48651 0.00000 14.48651 0.00000
+ 415 14.50117 0.00000 14.50117 0.00000
+ 416 14.70831 0.00000 14.70831 0.00000
+ 417 14.73337 0.00000 14.73337 0.00000
+ 418 14.81489 0.00000 14.81489 0.00000
+ 419 14.88109 0.00000 14.88109 0.00000
+ 420 14.89349 0.00000 14.89349 0.00000
+ 421 15.02928 0.00000 15.02928 0.00000
+ 422 15.05409 0.00000 15.05409 0.00000
+ 423 15.11720 0.00000 15.11720 0.00000
+ 424 15.24733 0.00000 15.24733 0.00000
+ 425 15.25451 0.00000 15.25451 0.00000
+ 426 15.37012 0.00000 15.37012 0.00000
+ 427 15.40869 0.00000 15.40869 0.00000
+ 428 15.43622 0.00000 15.43622 0.00000
+ 429 15.46189 0.00000 15.46189 0.00000
+ 430 15.50776 0.00000 15.50776 0.00000
+ 431 15.56761 0.00000 15.56761 0.00000
+ 432 15.63909 0.00000 15.63909 0.00000
+ 433 15.68953 0.00000 15.68953 0.00000
+ 434 15.74296 0.00000 15.74296 0.00000
+ 435 15.87437 0.00000 15.87437 0.00000
+ 436 15.90039 0.00000 15.90039 0.00000
+ 437 15.95827 0.00000 15.95827 0.00000
+ 438 16.22942 0.00000 16.22942 0.00000
+ 439 16.29627 0.00000 16.29627 0.00000
+ 440 16.30808 0.00000 16.30808 0.00000
+ 441 16.34681 0.00000 16.34681 0.00000
+ 442 16.39092 0.00000 16.39092 0.00000
+ 443 16.45044 0.00000 16.45044 0.00000
+ 444 16.47631 0.00000 16.47631 0.00000
+ 445 16.52164 0.00000 16.52164 0.00000
+ 446 16.52506 0.00000 16.52506 0.00000
+ 447 16.58835 0.00000 16.58835 0.00000
+ 448 16.59378 0.00000 16.59378 0.00000
+ 449 16.71969 0.00000 16.71969 0.00000
+ 450 16.77048 0.00000 16.77048 0.00000
+ 451 16.77269 0.00000 16.77269 0.00000
+ 452 16.88735 0.00000 16.88735 0.00000
+ 453 16.94472 0.00000 16.94472 0.00000
+ 454 17.00522 0.00000 17.00522 0.00000
+ 455 17.01070 0.00000 17.01070 0.00000
+ 456 17.08005 0.00000 17.07833 0.00000
+ 457 17.09942 0.00000 17.09942 0.00000
+ 458 17.10162 0.00000 17.10162 0.00000
+ 459 17.11693 0.00000 17.11693 0.00000
+ 460 17.16720 0.00000 17.16122 0.00000
+ 461 17.19278 0.00000 17.19278 0.00000
+ 462 17.23106 0.00000 17.23093 0.00000
+ 463 17.28791 0.00000 17.28763 0.00000
+ 464 17.30009 0.00000 17.29893 0.00000
+ 465 17.30169 0.00000 17.30166 0.00000
+ 466 17.45848 0.00000 17.45847 0.00000
+
+Fermi level: 9.37524
+
+Gap: 2.431 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01448 -0.00820 -0.01547
+ 1 Mg 0.01178 0.01953 -0.01233
+ 2 Mg -0.02126 0.00908 0.03435
+ 3 Mg 0.01719 -0.02044 0.02397
+ 4 Mg -0.01178 -0.01953 0.01233
+ 5 Mg -0.01605 0.05725 0.09822
+ 6 Mg 0.01448 0.00820 0.01547
+ 7 Mg 0.02212 0.01810 -0.04288
+ 8 Mg -0.07485 -0.07261 -0.04804
+ 9 Mg -0.01719 0.02044 -0.02397
+ 10 Mg 0.04163 0.02053 -0.01140
+ 11 Mg 0.02126 -0.00908 -0.03435
+ 12 Mg 0.04787 0.01935 -0.03968
+ 13 Mg 0.03546 -0.00750 -0.03116
+ 14 Mg -0.07489 0.12166 -0.09841
+ 15 Mg 0.03828 -0.00745 -0.02074
+ 16 Mg 0.05116 -0.00572 0.00243
+ 17 Mg 0.00349 0.00635 0.02153
+ 18 Mg 0.00219 -0.03190 -0.00581
+ 19 Mg 0.03442 0.01974 -0.01940
+ 20 Mg -0.01245 0.00692 -0.02043
+ 21 Mg 0.02448 -0.00356 -0.00667
+ 22 Mg 0.06170 -0.00083 -0.02081
+ 23 Mg -0.03677 -0.01889 -0.00232
+ 24 Mg -0.00402 0.01378 -0.00306
+ 25 Mg 0.01686 0.01055 -0.01615
+ 26 Mg 0.02105 -0.01398 -0.00579
+ 27 Mg -0.03442 -0.01974 0.01940
+ 28 Mg -0.00219 0.03190 0.00581
+ 29 Mg -0.05116 0.00572 -0.00243
+ 30 Mg -0.03828 0.00745 0.02074
+ 31 Mg 0.07489 -0.12166 0.09841
+ 32 Mg -0.01644 0.02056 -0.02439
+ 33 Mg -0.01686 -0.01055 0.01615
+ 34 Mg 0.00402 -0.01378 0.00306
+ 35 Mg -0.06170 0.00083 0.02081
+ 36 Mg -0.02448 0.00356 0.00667
+ 37 Mg 0.01245 -0.00692 0.02043
+ 38 Mg 0.07485 0.07261 0.04804
+ 39 Mg -0.02212 -0.01810 0.04288
+ 40 Mg -0.02105 0.01398 0.00579
+ 41 Mg 0.01605 -0.05725 -0.09822
+ 42 Mg -0.03546 0.00750 0.03116
+ 43 Mg -0.04787 -0.01935 0.03968
+ 44 Mg 0.01644 -0.02056 0.02439
+ 45 Mg -0.04163 -0.02053 0.01140
+ 46 Mg -0.00349 -0.00635 -0.02153
+ 47 Mg 0.03677 0.01889 0.00232
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.01544 0.02340 0.06895
+ 50 O 0.05473 -0.06756 -0.00838
+ 51 O 0.07257 -0.02823 0.07645
+ 52 O -0.01854 -0.00030 0.04313
+ 53 O 0.09282 0.01569 -0.05124
+ 54 O -0.00000 0.00000 0.00000
+ 55 O -0.01178 0.03460 -0.04101
+ 56 O 0.01854 0.00030 -0.04313
+ 57 O -0.01600 -0.04062 -0.01193
+ 58 O -0.01764 -0.00298 0.00974
+ 59 O -0.00000 0.00000 0.00000
+ 60 O 0.03685 -0.03036 0.02718
+ 61 O -0.05473 0.06756 0.00838
+ 62 O -0.00842 0.03649 0.02541
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.01544 -0.02340 -0.06895
+ 65 O -0.11502 -0.01944 0.06350
+ 66 O -0.03685 0.03036 -0.02718
+ 67 O -0.03010 -0.02559 -0.06237
+ 68 O 0.02475 -0.03579 0.03243
+ 69 O -0.07257 0.02823 -0.07645
+ 70 O 0.01184 0.00200 -0.00654
+ 71 O 0.01178 -0.03460 0.04102
+ 72 O -0.02536 -0.01523 -0.05061
+ 73 O -0.02356 0.03599 -0.03310
+ 74 O -0.09282 -0.01569 0.05124
+ 75 O -0.05889 -0.03597 -0.02792
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.04506 -0.01045 -0.00802
+ 78 O 0.02356 -0.03599 0.03310
+ 79 O 0.02536 0.01523 0.05061
+ 80 O 0.01764 0.00298 -0.00974
+ 81 O -0.03418 0.03472 -0.09764
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.01718 0.07972 -0.03132
+ 84 O -0.02475 0.03579 -0.03243
+ 85 O 0.03010 0.02559 0.06237
+ 86 O 0.00000 0.00000 0.00000
+ 87 O 0.11502 0.01944 -0.06350
+ 88 O -0.01718 -0.07972 0.03132
+ 89 O 0.00842 -0.03650 -0.02541
+ 90 O 0.00000 0.00000 0.00000
+ 91 O -0.01184 -0.00200 0.00654
+ 92 O 0.04506 0.01045 0.00802
+ 93 O 0.01600 0.04062 0.01193
+ 94 O 0.05889 0.03597 0.02792
+ 95 O 0.03418 -0.03472 0.09764
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO O OMO
+ O Mgg MOMgMg MgO
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.275636 0.133777 7.792215 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.574988 -2.174987 7.114157 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.180514 5.256162 7.783982 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.413217 2.912882 7.063621 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856262 0.141363 7.829860 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.672822 0.578268 6.337930 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.556911 -2.167400 7.151803 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.005235 -1.728556 5.720794 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.500647 -1.283713 4.268276 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.024233 5.221611 7.880396 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.612634 5.658001 6.446746 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.743063 2.878331 7.160036 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.841522 3.348047 5.677453 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.820912 3.768856 4.276428 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.471728 0.518251 6.447445 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.886021 0.964146 4.988866 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.740703 1.433438 3.545287 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.193336 -1.721763 5.696358 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579025 -1.318359 4.268040 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006257 -0.815438 2.827690 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571179 5.670942 6.393855 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.129757 6.219282 5.259139 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.554528 6.536549 3.550751 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327751 3.315223 5.733152 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.856761 3.520579 4.441331 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.124258 4.027385 2.786548 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019767 1.014155 4.979335 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443707 1.396474 3.576889 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858425 1.899394 2.136539 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.178154 -0.852403 2.859292 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.551429 -0.383111 1.415713 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.034277 0.062784 -0.042866 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.213785 6.106998 4.988735 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.842983 6.721767 3.618031 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.138036 7.228573 1.963248 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.273254 4.212602 2.853828 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.848482 4.529869 1.145440 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852454 5.078209 0.010724 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.938098 1.864748 2.136303 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442686 2.309591 0.683785 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730036 -0.433120 1.425244 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.110273 0.002767 0.066649 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.210165 6.980295 2.128151 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.560248 7.401104 0.727126 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.817292 4.642154 1.415843 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.331360 5.091150 -0.042167 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.556466 2.302798 0.708221 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703326 7.433928 0.671427 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305072 -0.206307 4.624703 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.470079 7.764346 3.925319 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.405248 4.943936 4.618386 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.082346 2.611936 3.934052 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.797821 -0.134856 4.591555 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.830347 7.683843 3.894813 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.948732 8.137215 2.470526 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.260804 8.541395 1.123519 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.657880 4.949084 4.591940 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.026550 2.638924 3.902331 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.560998 2.984805 2.479260 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.084404 3.496867 1.070841 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867621 0.787342 1.779876 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.845971 1.157180 0.371781 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.692175 8.110227 2.502248 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.941533 8.721561 0.964909 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.678327 6.398862 8.140483 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.686523 5.805215 1.786193 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.013655 6.245810 0.356850 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.549072 3.065308 2.509766 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.009801 3.506073 1.091265 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.595512 1.295971 8.239458 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.235271 0.715891 1.813024 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.708060 1.222712 0.357965 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.491736 6.372454 8.234212 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.279389 6.838522 6.704560 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.708924 7.243078 5.313314 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.376606 5.800067 1.812639 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.850479 6.234047 0.385635 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484263 1.286846 8.024771 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.196574 1.735631 6.803535 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.660258 2.027590 5.439670 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.408521 -0.576145 6.032798 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953188 6.847647 6.919246 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.365679 7.252284 5.333738 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.294930 4.503341 6.047729 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.054285 1.762039 6.709805 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.542079 2.207756 5.281060 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.729390 -0.641676 6.046614 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.868247 4.515105 6.018944 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:04:53 69.475113 -3.44 -0.0000
+iter: 2 18:04:58 69.474613 -4.46 -3.64 -0.0000
+iter: 3 18:05:03 69.474603c -5.47 -3.64 -0.0000
+iter: 4 18:05:07 69.474992c -5.70 -3.64 -0.0000
+iter: 5 18:05:12 69.475021c -5.76 -3.92 +0.0000
+iter: 6 18:05:16 69.475061c -6.17 -4.17c +0.0000
+iter: 7 18:05:21 69.475064c -6.60 -4.40c +0.0000
+iter: 8 18:05:25 69.475074c -7.32 -4.53c +0.0000
+iter: 9 18:05:30 69.475077c -7.34 -4.85c +0.0000
+iter: 10 18:05:35 69.475076c -8.17c -5.13c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-0.339630, -7.710505, -2.976063) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.554990
+Potential: +1762.734131
+External: +0.000000
+XC: -507.806001
+Entropy (-ST): -0.138824
+Local: +10.171348
+SIC: +0.000000
+--------------------------
+Free energy: +69.405665
+Extrapolated: +69.475076
+
+Spin contamination: 0.000003 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.73529 1.00000 -68.73529 1.00000
+ 1 -67.21960 1.00000 -67.21960 1.00000
+ 2 -67.21948 1.00000 -67.21948 1.00000
+ 3 -67.21376 1.00000 -67.21376 1.00000
+ 4 -67.21375 1.00000 -67.21375 1.00000
+ 5 -67.21349 1.00000 -67.21349 1.00000
+ 6 -67.21282 1.00000 -67.21282 1.00000
+ 7 -66.77970 1.00000 -66.77970 1.00000
+ 8 -66.77801 1.00000 -66.77801 1.00000
+ 9 -66.77773 1.00000 -66.77773 1.00000
+ 10 -66.77695 1.00000 -66.77695 1.00000
+ 11 -66.77676 1.00000 -66.77676 1.00000
+ 12 -66.77643 1.00000 -66.77643 1.00000
+ 13 -66.77514 1.00000 -66.77514 1.00000
+ 14 -66.77501 1.00000 -66.77501 1.00000
+ 15 -66.75513 1.00000 -66.75513 1.00000
+ 16 -66.75506 1.00000 -66.75506 1.00000
+ 17 -66.75450 1.00000 -66.75450 1.00000
+ 18 -66.75443 1.00000 -66.75443 1.00000
+ 19 -66.68059 1.00000 -66.68059 1.00000
+ 20 -66.67948 1.00000 -66.67948 1.00000
+ 21 -66.67920 1.00000 -66.67920 1.00000
+ 22 -66.67901 1.00000 -66.67901 1.00000
+ 23 -66.67296 1.00000 -66.67296 1.00000
+ 24 -66.67263 1.00000 -66.67263 1.00000
+ 25 -66.67125 1.00000 -66.67125 1.00000
+ 26 -66.67118 1.00000 -66.67118 1.00000
+ 27 -66.65904 1.00000 -66.65904 1.00000
+ 28 -66.65845 1.00000 -66.65845 1.00000
+ 29 -66.65804 1.00000 -66.65804 1.00000
+ 30 -66.65787 1.00000 -66.65787 1.00000
+ 31 -66.65422 1.00000 -66.65422 1.00000
+ 32 -66.65302 1.00000 -66.65302 1.00000
+ 33 -66.65257 1.00000 -66.65257 1.00000
+ 34 -66.65152 1.00000 -66.65152 1.00000
+ 35 -66.58993 1.00000 -66.58993 1.00000
+ 36 -66.58946 1.00000 -66.58946 1.00000
+ 37 -66.58905 1.00000 -66.58905 1.00000
+ 38 -66.58901 1.00000 -66.58901 1.00000
+ 39 -66.57421 1.00000 -66.57421 1.00000
+ 40 -66.57399 1.00000 -66.57399 1.00000
+ 41 -66.51689 1.00000 -66.51689 1.00000
+ 42 -66.51649 1.00000 -66.51649 1.00000
+ 43 -66.51320 1.00000 -66.51320 1.00000
+ 44 -66.51298 1.00000 -66.51298 1.00000
+ 45 -66.50494 1.00000 -66.50494 1.00000
+ 46 -66.50427 1.00000 -66.50427 1.00000
+ 47 -66.50250 1.00000 -66.50250 1.00000
+ 48 -66.50231 1.00000 -66.50231 1.00000
+ 49 -35.48648 1.00000 -35.48648 1.00000
+ 50 -35.48438 1.00000 -35.48438 1.00000
+ 51 -35.48202 1.00000 -35.48202 1.00000
+ 52 -34.01873 1.00000 -34.01873 1.00000
+ 53 -34.01181 1.00000 -34.01181 1.00000
+ 54 -34.01170 1.00000 -34.01170 1.00000
+ 55 -34.00942 1.00000 -34.00942 1.00000
+ 56 -34.00483 1.00000 -34.00483 1.00000
+ 57 -34.00429 1.00000 -34.00429 1.00000
+ 58 -33.93081 1.00000 -33.93081 1.00000
+ 59 -33.92890 1.00000 -33.92890 1.00000
+ 60 -33.92844 1.00000 -33.92844 1.00000
+ 61 -33.92526 1.00000 -33.92526 1.00000
+ 62 -33.92411 1.00000 -33.92411 1.00000
+ 63 -33.92347 1.00000 -33.92347 1.00000
+ 64 -33.92296 1.00000 -33.92296 1.00000
+ 65 -33.92192 1.00000 -33.92192 1.00000
+ 66 -33.92041 1.00000 -33.92041 1.00000
+ 67 -33.91991 1.00000 -33.91991 1.00000
+ 68 -33.91969 1.00000 -33.91969 1.00000
+ 69 -33.91624 1.00000 -33.91624 1.00000
+ 70 -33.56225 1.00000 -33.56225 1.00000
+ 71 -33.55186 1.00000 -33.55186 1.00000
+ 72 -33.54711 1.00000 -33.54711 1.00000
+ 73 -33.53908 1.00000 -33.53908 1.00000
+ 74 -33.53641 1.00000 -33.53641 1.00000
+ 75 -33.53341 1.00000 -33.53341 1.00000
+ 76 -33.53171 1.00000 -33.53171 1.00000
+ 77 -33.53056 1.00000 -33.53056 1.00000
+ 78 -33.52925 1.00000 -33.52925 1.00000
+ 79 -33.52864 1.00000 -33.52864 1.00000
+ 80 -33.52587 1.00000 -33.52587 1.00000
+ 81 -33.52553 1.00000 -33.52553 1.00000
+ 82 -33.52279 1.00000 -33.52279 1.00000
+ 83 -33.51861 1.00000 -33.51861 1.00000
+ 84 -33.51595 1.00000 -33.51595 1.00000
+ 85 -33.51097 1.00000 -33.51097 1.00000
+ 86 -33.50864 1.00000 -33.50864 1.00000
+ 87 -33.50691 1.00000 -33.50691 1.00000
+ 88 -33.50672 1.00000 -33.50672 1.00000
+ 89 -33.50395 1.00000 -33.50395 1.00000
+ 90 -33.50118 1.00000 -33.50118 1.00000
+ 91 -33.50049 1.00000 -33.50049 1.00000
+ 92 -33.49427 1.00000 -33.49427 1.00000
+ 93 -33.49414 1.00000 -33.49414 1.00000
+ 94 -33.49395 1.00000 -33.49395 1.00000
+ 95 -33.49264 1.00000 -33.49264 1.00000
+ 96 -33.49017 1.00000 -33.49017 1.00000
+ 97 -33.48404 1.00000 -33.48404 1.00000
+ 98 -33.48189 1.00000 -33.48189 1.00000
+ 99 -33.48076 1.00000 -33.48076 1.00000
+ 100 -33.47906 1.00000 -33.47906 1.00000
+ 101 -33.47851 1.00000 -33.47851 1.00000
+ 102 -33.47647 1.00000 -33.47647 1.00000
+ 103 -33.47417 1.00000 -33.47417 1.00000
+ 104 -33.47242 1.00000 -33.47242 1.00000
+ 105 -33.47196 1.00000 -33.47196 1.00000
+ 106 -33.45652 1.00000 -33.45652 1.00000
+ 107 -33.45286 1.00000 -33.45286 1.00000
+ 108 -33.44038 1.00000 -33.44038 1.00000
+ 109 -33.43923 1.00000 -33.43923 1.00000
+ 110 -33.43636 1.00000 -33.43636 1.00000
+ 111 -33.43493 1.00000 -33.43493 1.00000
+ 112 -33.43314 1.00000 -33.43314 1.00000
+ 113 -33.43089 1.00000 -33.43089 1.00000
+ 114 -33.42850 1.00000 -33.42850 1.00000
+ 115 -33.42579 1.00000 -33.42579 1.00000
+ 116 -33.42431 1.00000 -33.42431 1.00000
+ 117 -33.42381 1.00000 -33.42381 1.00000
+ 118 -33.42279 1.00000 -33.42279 1.00000
+ 119 -33.41913 1.00000 -33.41913 1.00000
+ 120 -33.41901 1.00000 -33.41901 1.00000
+ 121 -33.41857 1.00000 -33.41857 1.00000
+ 122 -33.41712 1.00000 -33.41712 1.00000
+ 123 -33.41522 1.00000 -33.41522 1.00000
+ 124 -33.41355 1.00000 -33.41355 1.00000
+ 125 -33.41197 1.00000 -33.41197 1.00000
+ 126 -33.41045 1.00000 -33.41045 1.00000
+ 127 -33.40708 1.00000 -33.40708 1.00000
+ 128 -33.40456 1.00000 -33.40456 1.00000
+ 129 -33.40437 1.00000 -33.40437 1.00000
+ 130 -33.40316 1.00000 -33.40316 1.00000
+ 131 -33.40256 1.00000 -33.40256 1.00000
+ 132 -33.40109 1.00000 -33.40109 1.00000
+ 133 -33.40106 1.00000 -33.40106 1.00000
+ 134 -33.39312 1.00000 -33.39312 1.00000
+ 135 -33.39146 1.00000 -33.39146 1.00000
+ 136 -33.38962 1.00000 -33.38962 1.00000
+ 137 -33.38937 1.00000 -33.38937 1.00000
+ 138 -33.38888 1.00000 -33.38888 1.00000
+ 139 -33.38849 1.00000 -33.38849 1.00000
+ 140 -33.38648 1.00000 -33.38648 1.00000
+ 141 -33.38620 1.00000 -33.38620 1.00000
+ 142 -33.38088 1.00000 -33.38088 1.00000
+ 143 -33.38026 1.00000 -33.38026 1.00000
+ 144 -33.37697 1.00000 -33.37697 1.00000
+ 145 -33.37693 1.00000 -33.37693 1.00000
+ 146 -33.37252 1.00000 -33.37252 1.00000
+ 147 -33.37241 1.00000 -33.37241 1.00000
+ 148 -33.36993 1.00000 -33.36993 1.00000
+ 149 -33.36948 1.00000 -33.36948 1.00000
+ 150 -33.36914 1.00000 -33.36914 1.00000
+ 151 -33.36897 1.00000 -33.36897 1.00000
+ 152 -33.36288 1.00000 -33.36288 1.00000
+ 153 -33.35781 1.00000 -33.35781 1.00000
+ 154 -33.32654 1.00000 -33.32654 1.00000
+ 155 -33.32647 1.00000 -33.32647 1.00000
+ 156 -33.32588 1.00000 -33.32588 1.00000
+ 157 -33.32573 1.00000 -33.32573 1.00000
+ 158 -33.32407 1.00000 -33.32407 1.00000
+ 159 -33.32394 1.00000 -33.32394 1.00000
+ 160 -33.32386 1.00000 -33.32386 1.00000
+ 161 -33.32269 1.00000 -33.32269 1.00000
+ 162 -33.32136 1.00000 -33.32136 1.00000
+ 163 -33.32116 1.00000 -33.32116 1.00000
+ 164 -33.32072 1.00000 -33.32072 1.00000
+ 165 -33.32017 1.00000 -33.32017 1.00000
+ 166 -33.31217 1.00000 -33.31217 1.00000
+ 167 -33.31187 1.00000 -33.31187 1.00000
+ 168 -33.30983 1.00000 -33.30983 1.00000
+ 169 -33.30836 1.00000 -33.30836 1.00000
+ 170 -33.30661 1.00000 -33.30661 1.00000
+ 171 -33.30626 1.00000 -33.30626 1.00000
+ 172 -33.25930 1.00000 -33.25930 1.00000
+ 173 -33.25726 1.00000 -33.25726 1.00000
+ 174 -33.25638 1.00000 -33.25638 1.00000
+ 175 -33.25573 1.00000 -33.25573 1.00000
+ 176 -33.25568 1.00000 -33.25568 1.00000
+ 177 -33.25489 1.00000 -33.25489 1.00000
+ 178 -33.25437 1.00000 -33.25437 1.00000
+ 179 -33.25327 1.00000 -33.25327 1.00000
+ 180 -33.25056 1.00000 -33.25056 1.00000
+ 181 -33.24944 1.00000 -33.24944 1.00000
+ 182 -33.24076 1.00000 -33.24076 1.00000
+ 183 -33.24049 1.00000 -33.24049 1.00000
+ 184 -33.24033 1.00000 -33.24033 1.00000
+ 185 -33.23995 1.00000 -33.23995 1.00000
+ 186 -33.23856 1.00000 -33.23856 1.00000
+ 187 -33.23823 1.00000 -33.23823 1.00000
+ 188 -33.23556 1.00000 -33.23556 1.00000
+ 189 -33.23540 1.00000 -33.23540 1.00000
+ 190 -33.23404 1.00000 -33.23404 1.00000
+ 191 -33.23202 1.00000 -33.23202 1.00000
+ 192 -33.23082 1.00000 -33.23082 1.00000
+ 193 -33.22978 1.00000 -33.22978 1.00000
+ 194 -33.22527 1.00000 -33.22527 1.00000
+ 195 -33.22489 1.00000 -33.22489 1.00000
+ 196 -14.35828 1.00000 -14.35828 1.00000
+ 197 -13.92166 1.00000 -13.92166 1.00000
+ 198 -13.89168 1.00000 -13.89168 1.00000
+ 199 -13.84836 1.00000 -13.84836 1.00000
+ 200 -13.84087 1.00000 -13.84087 1.00000
+ 201 -13.83789 1.00000 -13.83789 1.00000
+ 202 -13.81269 1.00000 -13.81269 1.00000
+ 203 -13.78817 1.00000 -13.78817 1.00000
+ 204 -13.74771 1.00000 -13.74771 1.00000
+ 205 -13.72323 1.00000 -13.72323 1.00000
+ 206 -13.68438 1.00000 -13.68438 1.00000
+ 207 -13.66842 1.00000 -13.66842 1.00000
+ 208 -13.59029 1.00000 -13.59029 1.00000
+ 209 -13.58705 1.00000 -13.58705 1.00000
+ 210 -13.54337 1.00000 -13.54337 1.00000
+ 211 -13.53265 1.00000 -13.53265 1.00000
+ 212 -13.50256 1.00000 -13.50256 1.00000
+ 213 -13.44895 1.00000 -13.44895 1.00000
+ 214 -13.41642 1.00000 -13.41642 1.00000
+ 215 -13.37020 1.00000 -13.37020 1.00000
+ 216 -13.35863 1.00000 -13.35863 1.00000
+ 217 -13.33540 1.00000 -13.33540 1.00000
+ 218 -13.33491 1.00000 -13.33491 1.00000
+ 219 -13.33471 1.00000 -13.33471 1.00000
+ 220 -13.32081 1.00000 -13.32081 1.00000
+ 221 -13.31448 1.00000 -13.31448 1.00000
+ 222 -13.29664 1.00000 -13.29664 1.00000
+ 223 -13.28089 1.00000 -13.28089 1.00000
+ 224 -13.25821 1.00000 -13.25821 1.00000
+ 225 -13.25310 1.00000 -13.25310 1.00000
+ 226 -13.23004 1.00000 -13.23004 1.00000
+ 227 -13.21539 1.00000 -13.21539 1.00000
+ 228 -13.20610 1.00000 -13.20610 1.00000
+ 229 -13.20587 1.00000 -13.20587 1.00000
+ 230 -13.19887 1.00000 -13.19887 1.00000
+ 231 -13.17551 1.00000 -13.17551 1.00000
+ 232 -13.15656 1.00000 -13.15656 1.00000
+ 233 -13.14857 1.00000 -13.14857 1.00000
+ 234 -13.13712 1.00000 -13.13712 1.00000
+ 235 -13.13008 1.00000 -13.13008 1.00000
+ 236 -13.11377 1.00000 -13.11377 1.00000
+ 237 -13.11321 1.00000 -13.11321 1.00000
+ 238 -13.11203 1.00000 -13.11203 1.00000
+ 239 -13.07137 1.00000 -13.07137 1.00000
+ 240 -13.05493 1.00000 -13.05493 1.00000
+ 241 -13.03813 1.00000 -13.03813 1.00000
+ 242 -13.00160 1.00000 -13.00160 1.00000
+ 243 0.42590 1.00000 0.42590 1.00000
+ 244 0.43685 1.00000 0.43685 1.00000
+ 245 0.43985 1.00000 0.43985 1.00000
+ 246 0.51359 1.00000 0.51359 1.00000
+ 247 0.91138 1.00000 0.91138 1.00000
+ 248 0.91763 1.00000 0.91763 1.00000
+ 249 0.91940 1.00000 0.91940 1.00000
+ 250 0.95705 1.00000 0.95705 1.00000
+ 251 1.25500 1.00000 1.25500 1.00000
+ 252 1.27856 1.00000 1.27856 1.00000
+ 253 1.36265 1.00000 1.36265 1.00000
+ 254 1.38125 1.00000 1.38125 1.00000
+ 255 1.38502 1.00000 1.38502 1.00000
+ 256 1.47986 1.00000 1.47986 1.00000
+ 257 1.50592 1.00000 1.50592 1.00000
+ 258 1.51614 1.00000 1.51614 1.00000
+ 259 1.53976 1.00000 1.53976 1.00000
+ 260 1.56840 1.00000 1.56840 1.00000
+ 261 1.58458 1.00000 1.58458 1.00000
+ 262 1.59352 1.00000 1.59352 1.00000
+ 263 1.61180 1.00000 1.61180 1.00000
+ 264 1.63521 1.00000 1.63521 1.00000
+ 265 1.63891 1.00000 1.63891 1.00000
+ 266 1.65310 1.00000 1.65310 1.00000
+ 267 1.67451 1.00000 1.67451 1.00000
+ 268 1.68637 1.00000 1.68637 1.00000
+ 269 1.72984 1.00000 1.72984 1.00000
+ 270 1.76301 1.00000 1.76301 1.00000
+ 271 1.78849 1.00000 1.78849 1.00000
+ 272 1.83920 1.00000 1.83920 1.00000
+ 273 1.85434 1.00000 1.85434 1.00000
+ 274 1.86309 1.00000 1.86309 1.00000
+ 275 1.87400 1.00000 1.87400 1.00000
+ 276 1.96722 1.00000 1.96722 1.00000
+ 277 2.04743 1.00000 2.04743 1.00000
+ 278 2.10558 1.00000 2.10558 1.00000
+ 279 2.14055 1.00000 2.14055 1.00000
+ 280 2.16894 1.00000 2.16894 1.00000
+ 281 2.20471 1.00000 2.20471 1.00000
+ 282 2.25157 1.00000 2.25157 1.00000
+ 283 2.31365 1.00000 2.31365 1.00000
+ 284 2.37180 1.00000 2.37180 1.00000
+ 285 2.44857 1.00000 2.44857 1.00000
+ 286 2.46156 1.00000 2.46156 1.00000
+ 287 2.50343 1.00000 2.50343 1.00000
+ 288 2.50717 1.00000 2.50717 1.00000
+ 289 2.54126 1.00000 2.54126 1.00000
+ 290 2.57399 1.00000 2.57399 1.00000
+ 291 2.59819 1.00000 2.59819 1.00000
+ 292 2.68460 1.00000 2.68460 1.00000
+ 293 2.71864 1.00000 2.71864 1.00000
+ 294 2.72623 1.00000 2.72623 1.00000
+ 295 2.79462 1.00000 2.79462 1.00000
+ 296 2.82387 1.00000 2.82387 1.00000
+ 297 2.84667 1.00000 2.84667 1.00000
+ 298 2.88158 1.00000 2.88158 1.00000
+ 299 2.96459 1.00000 2.96459 1.00000
+ 300 3.02204 1.00000 3.02204 1.00000
+ 301 3.04080 1.00000 3.04080 1.00000
+ 302 3.16278 1.00000 3.16278 1.00000
+ 303 3.23115 1.00000 3.23115 1.00000
+ 304 3.27034 1.00000 3.27034 1.00000
+ 305 3.37846 1.00000 3.37846 1.00000
+ 306 3.37913 1.00000 3.37913 1.00000
+ 307 3.43471 1.00000 3.43471 1.00000
+ 308 3.43748 1.00000 3.43748 1.00000
+ 309 3.48954 1.00000 3.48954 1.00000
+ 310 3.61333 1.00000 3.61333 1.00000
+ 311 3.63811 1.00000 3.63811 1.00000
+ 312 3.66921 1.00000 3.66921 1.00000
+ 313 3.73454 1.00000 3.73454 1.00000
+ 314 4.01931 1.00000 4.01931 1.00000
+ 315 4.05057 1.00000 4.05057 1.00000
+ 316 4.06859 1.00000 4.06859 1.00000
+ 317 4.11927 1.00000 4.11927 1.00000
+ 318 4.12310 1.00000 4.12310 1.00000
+ 319 4.13775 1.00000 4.13775 1.00000
+ 320 4.14504 1.00000 4.14504 1.00000
+ 321 4.14893 1.00000 4.14893 1.00000
+ 322 4.18844 1.00000 4.18844 1.00000
+ 323 4.19226 1.00000 4.19226 1.00000
+ 324 4.20470 1.00000 4.20470 1.00000
+ 325 4.22002 1.00000 4.22002 1.00000
+ 326 4.24754 1.00000 4.24754 1.00000
+ 327 4.27253 1.00000 4.27253 1.00000
+ 328 4.32077 1.00000 4.32077 1.00000
+ 329 4.33864 1.00000 4.33864 1.00000
+ 330 4.34865 1.00000 4.34865 1.00000
+ 331 4.36574 1.00000 4.36574 1.00000
+ 332 4.39457 1.00000 4.39457 1.00000
+ 333 4.39989 1.00000 4.39989 1.00000
+ 334 4.40624 1.00000 4.40624 1.00000
+ 335 4.40792 1.00000 4.40792 1.00000
+ 336 4.41825 1.00000 4.41825 1.00000
+ 337 4.43332 1.00000 4.43332 1.00000
+ 338 4.43940 1.00000 4.43940 1.00000
+ 339 4.44899 1.00000 4.44899 1.00000
+ 340 4.45875 1.00000 4.45875 1.00000
+ 341 4.49744 1.00000 4.49744 1.00000
+ 342 4.50503 1.00000 4.50503 1.00000
+ 343 4.52207 1.00000 4.52207 1.00000
+ 344 4.53857 1.00000 4.53857 1.00000
+ 345 4.56558 1.00000 4.56558 1.00000
+ 346 4.56580 1.00000 4.56580 1.00000
+ 347 4.59032 1.00000 4.59032 1.00000
+ 348 4.64471 1.00000 4.64471 1.00000
+ 349 4.65157 1.00000 4.65157 1.00000
+ 350 4.65409 1.00000 4.65409 1.00000
+ 351 4.68992 1.00000 4.68992 1.00000
+ 352 4.69117 1.00000 4.69117 1.00000
+ 353 4.72749 1.00000 4.72749 1.00000
+ 354 4.73635 1.00000 4.73635 1.00000
+ 355 4.74446 1.00000 4.74446 1.00000
+ 356 4.75383 1.00000 4.75383 1.00000
+ 357 4.76893 1.00000 4.76893 1.00000
+ 358 4.77286 1.00000 4.77286 1.00000
+ 359 4.79832 1.00000 4.79832 1.00000
+ 360 4.81187 1.00000 4.81187 1.00000
+ 361 4.83925 1.00000 4.83925 1.00000
+ 362 4.84965 1.00000 4.84965 1.00000
+ 363 4.91264 1.00000 4.91264 1.00000
+ 364 4.97994 1.00000 4.97994 1.00000
+ 365 4.98009 1.00000 4.98009 1.00000
+ 366 4.98098 1.00000 4.98098 1.00000
+ 367 4.98692 1.00000 4.98692 1.00000
+ 368 5.00015 1.00000 5.00015 1.00000
+ 369 5.00082 1.00000 5.00082 1.00000
+ 370 5.05872 1.00000 5.05872 1.00000
+ 371 5.06700 1.00000 5.06700 1.00000
+ 372 5.11217 1.00000 5.11217 1.00000
+ 373 5.18776 1.00000 5.18776 1.00000
+ 374 5.19062 1.00000 5.19062 1.00000
+ 375 5.21119 1.00000 5.21119 1.00000
+ 376 5.22046 1.00000 5.22046 1.00000
+ 377 5.29103 1.00000 5.29103 1.00000
+ 378 5.29495 1.00000 5.29495 1.00000
+ 379 5.34153 1.00000 5.34153 1.00000
+ 380 5.42302 1.00000 5.42302 1.00000
+ 381 5.43938 1.00000 5.43938 1.00000
+ 382 5.44321 1.00000 5.44321 1.00000
+ 383 5.46164 1.00000 5.46164 1.00000
+ 384 6.91191 1.00000 6.91191 1.00000
+ 385 9.36886 0.49991 9.36886 0.49991
+ 386 10.37424 0.00004 10.37424 0.00004
+ 387 10.42896 0.00002 10.42896 0.00002
+ 388 10.46518 0.00002 10.46518 0.00002
+ 389 11.81001 0.00000 11.81001 0.00000
+ 390 12.02870 0.00000 12.02870 0.00000
+ 391 12.31132 0.00000 12.31132 0.00000
+ 392 12.40737 0.00000 12.40737 0.00000
+ 393 12.42303 0.00000 12.42303 0.00000
+ 394 12.51557 0.00000 12.51557 0.00000
+ 395 12.61419 0.00000 12.61419 0.00000
+ 396 12.67388 0.00000 12.67388 0.00000
+ 397 12.69504 0.00000 12.69504 0.00000
+ 398 12.86934 0.00000 12.86934 0.00000
+ 399 13.01165 0.00000 13.01165 0.00000
+ 400 13.05573 0.00000 13.05573 0.00000
+ 401 13.27117 0.00000 13.27117 0.00000
+ 402 13.28236 0.00000 13.28236 0.00000
+ 403 13.51231 0.00000 13.51231 0.00000
+ 404 13.71499 0.00000 13.71499 0.00000
+ 405 13.75033 0.00000 13.75033 0.00000
+ 406 13.98098 0.00000 13.98098 0.00000
+ 407 14.02812 0.00000 14.02812 0.00000
+ 408 14.04140 0.00000 14.04140 0.00000
+ 409 14.08046 0.00000 14.08046 0.00000
+ 410 14.08348 0.00000 14.08348 0.00000
+ 411 14.11968 0.00000 14.11968 0.00000
+ 412 14.14624 0.00000 14.14624 0.00000
+ 413 14.36366 0.00000 14.36366 0.00000
+ 414 14.49194 0.00000 14.49194 0.00000
+ 415 14.51057 0.00000 14.51057 0.00000
+ 416 14.70691 0.00000 14.70691 0.00000
+ 417 14.72743 0.00000 14.72743 0.00000
+ 418 14.82299 0.00000 14.82299 0.00000
+ 419 14.87931 0.00000 14.87931 0.00000
+ 420 14.89850 0.00000 14.89850 0.00000
+ 421 15.03412 0.00000 15.03412 0.00000
+ 422 15.04640 0.00000 15.04640 0.00000
+ 423 15.13443 0.00000 15.13443 0.00000
+ 424 15.24730 0.00000 15.24730 0.00000
+ 425 15.27796 0.00000 15.27796 0.00000
+ 426 15.37270 0.00000 15.37270 0.00000
+ 427 15.43266 0.00000 15.43266 0.00000
+ 428 15.43305 0.00000 15.43305 0.00000
+ 429 15.46498 0.00000 15.46498 0.00000
+ 430 15.50640 0.00000 15.50640 0.00000
+ 431 15.56745 0.00000 15.56745 0.00000
+ 432 15.62040 0.00000 15.62040 0.00000
+ 433 15.69156 0.00000 15.69156 0.00000
+ 434 15.74693 0.00000 15.74693 0.00000
+ 435 15.86825 0.00000 15.86825 0.00000
+ 436 15.88650 0.00000 15.88650 0.00000
+ 437 15.96059 0.00000 15.96059 0.00000
+ 438 16.23207 0.00000 16.23207 0.00000
+ 439 16.29562 0.00000 16.29562 0.00000
+ 440 16.30572 0.00000 16.30572 0.00000
+ 441 16.34536 0.00000 16.34536 0.00000
+ 442 16.39899 0.00000 16.39899 0.00000
+ 443 16.46567 0.00000 16.46567 0.00000
+ 444 16.47776 0.00000 16.47776 0.00000
+ 445 16.51509 0.00000 16.51509 0.00000
+ 446 16.53363 0.00000 16.53363 0.00000
+ 447 16.58459 0.00000 16.58459 0.00000
+ 448 16.60675 0.00000 16.60675 0.00000
+ 449 16.72499 0.00000 16.72499 0.00000
+ 450 16.76509 0.00000 16.76509 0.00000
+ 451 16.78316 0.00000 16.78316 0.00000
+ 452 16.90813 0.00000 16.90813 0.00000
+ 453 16.95050 0.00000 16.95050 0.00000
+ 454 17.02801 0.00000 17.02801 0.00000
+ 455 17.03345 0.00000 17.03345 0.00000
+ 456 17.06024 0.00000 17.06003 0.00000
+ 457 17.10273 0.00000 17.10273 0.00000
+ 458 17.10766 0.00000 17.10766 0.00000
+ 459 17.11950 0.00000 17.11950 0.00000
+ 460 17.13772 0.00000 17.13734 0.00000
+ 461 17.19379 0.00000 17.19379 0.00000
+ 462 17.23647 0.00000 17.23645 0.00000
+ 463 17.27979 0.00000 17.27973 0.00000
+ 464 17.30531 0.00000 17.30519 0.00000
+ 465 17.30938 0.00000 17.30938 0.00000
+ 466 17.47244 0.00000 17.47244 0.00000
+
+Fermi level: 9.36882
+
+Gap: 2.457 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00822 -0.00264 -0.03873
+ 1 Mg 0.01825 0.03128 -0.02636
+ 2 Mg -0.01938 0.00977 0.06645
+ 3 Mg 0.01301 -0.05772 0.04796
+ 4 Mg -0.01825 -0.03128 0.02636
+ 5 Mg 0.00391 0.00882 0.03664
+ 6 Mg 0.00822 0.00264 0.03873
+ 7 Mg 0.00096 0.00726 -0.01486
+ 8 Mg -0.02615 -0.01258 -0.02436
+ 9 Mg -0.01301 0.05772 -0.04796
+ 10 Mg 0.07414 0.05207 -0.01856
+ 11 Mg 0.01938 -0.00977 -0.06645
+ 12 Mg 0.04426 0.01374 -0.03788
+ 13 Mg 0.06564 -0.02844 -0.05860
+ 14 Mg -0.04097 0.08858 -0.04708
+ 15 Mg 0.03545 0.04031 0.02318
+ 16 Mg 0.01463 -0.00463 0.00625
+ 17 Mg 0.02729 0.00587 0.02820
+ 18 Mg 0.01134 -0.05100 0.00492
+ 19 Mg 0.00875 -0.03284 -0.04758
+ 20 Mg -0.01138 0.00936 -0.01775
+ 21 Mg 0.00965 0.00718 0.02799
+ 22 Mg 0.05698 0.00338 -0.01801
+ 23 Mg -0.06224 -0.02357 -0.02139
+ 24 Mg 0.00584 0.01155 0.01411
+ 25 Mg -0.01653 -0.00834 -0.02419
+ 26 Mg 0.03888 -0.02162 -0.00519
+ 27 Mg -0.00875 0.03284 0.04758
+ 28 Mg -0.01134 0.05100 -0.00492
+ 29 Mg -0.01463 0.00463 -0.00625
+ 30 Mg -0.03545 -0.04031 -0.02318
+ 31 Mg 0.04097 -0.08858 0.04708
+ 32 Mg -0.04784 0.05183 -0.02873
+ 33 Mg 0.01653 0.00834 0.02419
+ 34 Mg -0.00584 -0.01155 -0.01411
+ 35 Mg -0.05698 -0.00338 0.01801
+ 36 Mg -0.00965 -0.00718 -0.02799
+ 37 Mg 0.01138 -0.00936 0.01776
+ 38 Mg 0.02615 0.01258 0.02436
+ 39 Mg -0.00096 -0.00726 0.01486
+ 40 Mg -0.03888 0.02162 0.00519
+ 41 Mg -0.00391 -0.00882 -0.03664
+ 42 Mg -0.06564 0.02844 0.05860
+ 43 Mg -0.04426 -0.01374 0.03788
+ 44 Mg 0.04784 -0.05183 0.02873
+ 45 Mg -0.07413 -0.05207 0.01856
+ 46 Mg -0.02729 -0.00587 -0.02820
+ 47 Mg 0.06224 0.02357 0.02139
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O -0.02096 0.03861 0.05432
+ 50 O 0.08837 0.01165 0.01285
+ 51 O 0.05412 -0.02531 0.06425
+ 52 O 0.00928 0.00368 0.03915
+ 53 O 0.00345 0.00058 -0.00191
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O 0.00816 0.01127 -0.04372
+ 56 O -0.00928 -0.00368 -0.03915
+ 57 O -0.00580 -0.03649 -0.02491
+ 58 O 0.00188 0.00032 -0.00104
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O 0.04314 -0.00260 0.01540
+ 61 O -0.08837 -0.01165 -0.01285
+ 62 O 0.00848 0.03694 0.02343
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.02096 -0.03861 -0.05432
+ 65 O -0.08970 -0.01516 0.04952
+ 66 O -0.04314 0.00260 -0.01540
+ 67 O -0.04669 0.03703 -0.07325
+ 68 O 0.02904 -0.03599 0.04439
+ 69 O -0.05412 0.02531 -0.06425
+ 70 O 0.00933 0.00158 -0.00515
+ 71 O -0.00816 -0.01127 0.04372
+ 72 O -0.01389 0.00369 -0.02402
+ 73 O -0.03136 0.03560 -0.04310
+ 74 O -0.00345 -0.00058 0.00191
+ 75 O -0.04567 -0.04987 -0.01754
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.02684 -0.00665 -0.02946
+ 78 O 0.03136 -0.03560 0.04310
+ 79 O 0.01389 -0.00369 0.02402
+ 80 O -0.00188 -0.00032 0.00104
+ 81 O -0.03256 0.02895 -0.07615
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.03649 0.00945 -0.08178
+ 84 O -0.02904 0.03599 -0.04439
+ 85 O 0.04669 -0.03703 0.07325
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O 0.08970 0.01516 -0.04952
+ 88 O -0.03649 -0.00945 0.08178
+ 89 O -0.00848 -0.03694 -0.02343
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O -0.00933 -0.00158 0.00515
+ 92 O 0.02684 0.00665 0.02946
+ 93 O 0.00580 0.03649 0.02491
+ 94 O 0.04567 0.04987 0.01754
+ 95 O 0.03256 -0.02895 0.07615
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO O OMO
+ O Mgg MOMgMg MgO
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.276106 0.133551 7.791257 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.574565 -2.174570 7.113649 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.181194 5.256291 7.784306 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.412797 2.912850 7.063737 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.855840 0.140947 7.830368 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.672463 0.580039 6.339916 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.557380 -2.167175 7.152760 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.004573 -1.727918 5.719554 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.501663 -1.285595 4.266653 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.024654 5.221643 7.880281 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.612035 5.658140 6.446602 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.743743 2.878201 7.159711 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.839998 3.348606 5.676547 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.821366 3.768894 4.275991 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.470097 0.521180 6.445388 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.887351 0.963749 4.988496 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.739184 1.433169 3.545323 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.193837 -1.721532 5.697298 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579157 -1.319290 4.267993 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005386 -0.814670 2.826845 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571020 5.671060 6.393603 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.128983 6.219163 5.259183 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.552874 6.536527 3.549902 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327175 3.314881 5.733521 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.856906 3.520918 4.441698 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.123938 4.027688 2.785900 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.020505 1.013934 4.979202 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442836 1.395705 3.577734 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858294 1.900325 2.136586 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.176634 -0.852134 2.859256 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.550099 -0.382714 1.416083 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032646 0.059855 -0.040809 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.213891 6.107119 4.988329 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.842663 6.721463 3.618679 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.138181 7.228233 1.962881 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.271600 4.212624 2.854677 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.847708 4.529988 1.145396 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852295 5.078092 0.010976 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.939114 1.866630 2.137926 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442024 2.308953 0.685025 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.729298 -0.432899 1.425376 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.109913 0.000997 0.064663 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.209711 6.980257 2.128588 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.558723 7.400545 0.728032 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.817186 4.642032 1.416250 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.330761 5.091011 -0.042023 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.555965 2.302567 0.707281 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703902 7.434270 0.671058 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304594 -0.206057 4.626643 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.471744 7.762659 3.925118 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.407278 4.943139 4.620649 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.081443 2.611792 3.935254 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.794809 -0.134347 4.589892 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.830479 7.684950 3.893541 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.949634 8.137360 2.469325 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.259851 8.540144 1.123497 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.657769 4.949103 4.591878 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.027818 2.638009 3.902976 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.559333 2.986492 2.479461 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.083629 3.497826 1.071818 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867143 0.787093 1.777936 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.842326 1.156564 0.373793 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.690907 8.111142 2.501603 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.942285 8.720837 0.963324 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.678850 6.398062 8.141179 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.688553 5.806012 1.783930 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.013912 6.245853 0.356708 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.549204 3.064202 2.511038 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.009069 3.505540 1.089776 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.594994 1.296772 8.238758 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.232260 0.715382 1.814687 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.706278 1.222080 0.357272 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.493219 6.372195 8.234327 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.279907 6.837721 6.705259 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.709656 7.243611 5.314803 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.376494 5.800048 1.812701 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.849418 6.235008 0.382837 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.483692 1.288911 8.023737 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.196051 1.736431 6.802838 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661011 2.028314 5.441255 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.404876 -0.575529 6.030786 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953759 6.845582 6.920280 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.364904 7.251325 5.332761 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295187 4.503298 6.047871 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.055769 1.762298 6.709690 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.541125 2.209007 5.281082 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.731172 -0.641045 6.047306 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.869308 4.514143 6.021742 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:05:43 69.469607 -4.30 +0.0000
+iter: 2 18:05:47 69.469560 -5.35 -3.99 +0.0000
+iter: 3 18:05:52 69.469601c -6.36 -4.01c -0.0000
+iter: 4 18:05:57 69.469641c -6.21 -4.10c -0.0000
+iter: 5 18:06:01 69.469654c -7.15 -4.43c -0.0000
+iter: 6 18:06:06 69.469658c -7.58c -4.74c -0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (-0.416335, -7.522964, -3.057586) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.564946
+Potential: +1762.749407
+External: +0.000000
+XC: -507.808905
+Entropy (-ST): -0.138849
+Local: +10.163526
+SIC: +0.000000
+--------------------------
+Free energy: +69.400234
+Extrapolated: +69.469658
+
+Spin contamination: 0.000004 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74699 1.00000 -68.74699 1.00000
+ 1 -67.22814 1.00000 -67.22814 1.00000
+ 2 -67.22752 1.00000 -67.22752 1.00000
+ 3 -67.22743 1.00000 -67.22743 1.00000
+ 4 -67.22707 1.00000 -67.22707 1.00000
+ 5 -67.22658 1.00000 -67.22658 1.00000
+ 6 -67.22651 1.00000 -67.22651 1.00000
+ 7 -66.77399 1.00000 -66.77399 1.00000
+ 8 -66.77291 1.00000 -66.77291 1.00000
+ 9 -66.77244 1.00000 -66.77244 1.00000
+ 10 -66.77205 1.00000 -66.77205 1.00000
+ 11 -66.76516 1.00000 -66.76516 1.00000
+ 12 -66.76421 1.00000 -66.76421 1.00000
+ 13 -66.76314 1.00000 -66.76314 1.00000
+ 14 -66.76258 1.00000 -66.76258 1.00000
+ 15 -66.74706 1.00000 -66.74706 1.00000
+ 16 -66.74698 1.00000 -66.74698 1.00000
+ 17 -66.74643 1.00000 -66.74643 1.00000
+ 18 -66.74636 1.00000 -66.74636 1.00000
+ 19 -66.68152 1.00000 -66.68152 1.00000
+ 20 -66.67988 1.00000 -66.67988 1.00000
+ 21 -66.67944 1.00000 -66.67944 1.00000
+ 22 -66.67900 1.00000 -66.67900 1.00000
+ 23 -66.67751 1.00000 -66.67751 1.00000
+ 24 -66.67740 1.00000 -66.67740 1.00000
+ 25 -66.67670 1.00000 -66.67670 1.00000
+ 26 -66.67664 1.00000 -66.67664 1.00000
+ 27 -66.66566 1.00000 -66.66566 1.00000
+ 28 -66.66535 1.00000 -66.66535 1.00000
+ 29 -66.66488 1.00000 -66.66488 1.00000
+ 30 -66.66474 1.00000 -66.66474 1.00000
+ 31 -66.65217 1.00000 -66.65217 1.00000
+ 32 -66.65076 1.00000 -66.65076 1.00000
+ 33 -66.65030 1.00000 -66.65030 1.00000
+ 34 -66.64921 1.00000 -66.64921 1.00000
+ 35 -66.58975 1.00000 -66.58975 1.00000
+ 36 -66.58927 1.00000 -66.58927 1.00000
+ 37 -66.58888 1.00000 -66.58888 1.00000
+ 38 -66.58883 1.00000 -66.58883 1.00000
+ 39 -66.57094 1.00000 -66.57094 1.00000
+ 40 -66.57071 1.00000 -66.57071 1.00000
+ 41 -66.52227 1.00000 -66.52227 1.00000
+ 42 -66.52200 1.00000 -66.52200 1.00000
+ 43 -66.50526 1.00000 -66.50526 1.00000
+ 44 -66.50523 1.00000 -66.50523 1.00000
+ 45 -66.50346 1.00000 -66.50346 1.00000
+ 46 -66.50283 1.00000 -66.50283 1.00000
+ 47 -66.50114 1.00000 -66.50114 1.00000
+ 48 -66.50094 1.00000 -66.50094 1.00000
+ 49 -35.49832 1.00000 -35.49832 1.00000
+ 50 -35.49605 1.00000 -35.49605 1.00000
+ 51 -35.49368 1.00000 -35.49368 1.00000
+ 52 -34.02814 1.00000 -34.02814 1.00000
+ 53 -34.02371 1.00000 -34.02371 1.00000
+ 54 -34.02304 1.00000 -34.02304 1.00000
+ 55 -34.01940 1.00000 -34.01940 1.00000
+ 56 -34.01843 1.00000 -34.01843 1.00000
+ 57 -34.01789 1.00000 -34.01789 1.00000
+ 58 -33.94076 1.00000 -33.94076 1.00000
+ 59 -33.93932 1.00000 -33.93932 1.00000
+ 60 -33.93760 1.00000 -33.93760 1.00000
+ 61 -33.93727 1.00000 -33.93727 1.00000
+ 62 -33.93676 1.00000 -33.93676 1.00000
+ 63 -33.93658 1.00000 -33.93658 1.00000
+ 64 -33.93346 1.00000 -33.93346 1.00000
+ 65 -33.93344 1.00000 -33.93344 1.00000
+ 66 -33.93339 1.00000 -33.93339 1.00000
+ 67 -33.93246 1.00000 -33.93246 1.00000
+ 68 -33.93078 1.00000 -33.93078 1.00000
+ 69 -33.92975 1.00000 -33.92975 1.00000
+ 70 -33.55353 1.00000 -33.55353 1.00000
+ 71 -33.54338 1.00000 -33.54338 1.00000
+ 72 -33.53914 1.00000 -33.53914 1.00000
+ 73 -33.53227 1.00000 -33.53227 1.00000
+ 74 -33.53020 1.00000 -33.53020 1.00000
+ 75 -33.52615 1.00000 -33.52615 1.00000
+ 76 -33.52179 1.00000 -33.52179 1.00000
+ 77 -33.52148 1.00000 -33.52148 1.00000
+ 78 -33.52131 1.00000 -33.52131 1.00000
+ 79 -33.52041 1.00000 -33.52041 1.00000
+ 80 -33.51812 1.00000 -33.51812 1.00000
+ 81 -33.51777 1.00000 -33.51777 1.00000
+ 82 -33.51648 1.00000 -33.51648 1.00000
+ 83 -33.50946 1.00000 -33.50946 1.00000
+ 84 -33.50536 1.00000 -33.50536 1.00000
+ 85 -33.50169 1.00000 -33.50169 1.00000
+ 86 -33.50002 1.00000 -33.50002 1.00000
+ 87 -33.49923 1.00000 -33.49923 1.00000
+ 88 -33.49842 1.00000 -33.49842 1.00000
+ 89 -33.49808 1.00000 -33.49808 1.00000
+ 90 -33.49480 1.00000 -33.49480 1.00000
+ 91 -33.49315 1.00000 -33.49315 1.00000
+ 92 -33.48696 1.00000 -33.48696 1.00000
+ 93 -33.48449 1.00000 -33.48449 1.00000
+ 94 -33.48366 1.00000 -33.48366 1.00000
+ 95 -33.48333 1.00000 -33.48333 1.00000
+ 96 -33.47976 1.00000 -33.47976 1.00000
+ 97 -33.47492 1.00000 -33.47492 1.00000
+ 98 -33.47354 1.00000 -33.47354 1.00000
+ 99 -33.47211 1.00000 -33.47211 1.00000
+ 100 -33.47203 1.00000 -33.47203 1.00000
+ 101 -33.47147 1.00000 -33.47147 1.00000
+ 102 -33.46795 1.00000 -33.46795 1.00000
+ 103 -33.46617 1.00000 -33.46617 1.00000
+ 104 -33.46505 1.00000 -33.46505 1.00000
+ 105 -33.46421 1.00000 -33.46421 1.00000
+ 106 -33.46124 1.00000 -33.46124 1.00000
+ 107 -33.45749 1.00000 -33.45749 1.00000
+ 108 -33.44330 1.00000 -33.44330 1.00000
+ 109 -33.44252 1.00000 -33.44252 1.00000
+ 110 -33.43944 1.00000 -33.43944 1.00000
+ 111 -33.43654 1.00000 -33.43654 1.00000
+ 112 -33.43618 1.00000 -33.43618 1.00000
+ 113 -33.43266 1.00000 -33.43266 1.00000
+ 114 -33.43150 1.00000 -33.43150 1.00000
+ 115 -33.42835 1.00000 -33.42835 1.00000
+ 116 -33.42648 1.00000 -33.42648 1.00000
+ 117 -33.42598 1.00000 -33.42598 1.00000
+ 118 -33.42418 1.00000 -33.42418 1.00000
+ 119 -33.42339 1.00000 -33.42339 1.00000
+ 120 -33.42167 1.00000 -33.42167 1.00000
+ 121 -33.42003 1.00000 -33.42003 1.00000
+ 122 -33.41930 1.00000 -33.41930 1.00000
+ 123 -33.41700 1.00000 -33.41700 1.00000
+ 124 -33.41683 1.00000 -33.41683 1.00000
+ 125 -33.41424 1.00000 -33.41424 1.00000
+ 126 -33.41137 1.00000 -33.41137 1.00000
+ 127 -33.40758 1.00000 -33.40758 1.00000
+ 128 -33.40733 1.00000 -33.40733 1.00000
+ 129 -33.40571 1.00000 -33.40571 1.00000
+ 130 -33.40495 1.00000 -33.40495 1.00000
+ 131 -33.40250 1.00000 -33.40250 1.00000
+ 132 -33.40102 1.00000 -33.40102 1.00000
+ 133 -33.40012 1.00000 -33.40012 1.00000
+ 134 -33.39574 1.00000 -33.39574 1.00000
+ 135 -33.39358 1.00000 -33.39358 1.00000
+ 136 -33.39274 1.00000 -33.39274 1.00000
+ 137 -33.39250 1.00000 -33.39250 1.00000
+ 138 -33.39145 1.00000 -33.39145 1.00000
+ 139 -33.39106 1.00000 -33.39106 1.00000
+ 140 -33.39078 1.00000 -33.39078 1.00000
+ 141 -33.39016 1.00000 -33.39016 1.00000
+ 142 -33.38427 1.00000 -33.38427 1.00000
+ 143 -33.38350 1.00000 -33.38350 1.00000
+ 144 -33.38028 1.00000 -33.38028 1.00000
+ 145 -33.37751 1.00000 -33.37751 1.00000
+ 146 -33.37722 1.00000 -33.37722 1.00000
+ 147 -33.37580 1.00000 -33.37580 1.00000
+ 148 -33.37364 1.00000 -33.37364 1.00000
+ 149 -33.37349 1.00000 -33.37349 1.00000
+ 150 -33.37103 1.00000 -33.37103 1.00000
+ 151 -33.36994 1.00000 -33.36994 1.00000
+ 152 -33.36068 1.00000 -33.36068 1.00000
+ 153 -33.35542 1.00000 -33.35542 1.00000
+ 154 -33.32649 1.00000 -33.32649 1.00000
+ 155 -33.32637 1.00000 -33.32637 1.00000
+ 156 -33.32572 1.00000 -33.32572 1.00000
+ 157 -33.32565 1.00000 -33.32565 1.00000
+ 158 -33.32389 1.00000 -33.32389 1.00000
+ 159 -33.32388 1.00000 -33.32388 1.00000
+ 160 -33.32386 1.00000 -33.32386 1.00000
+ 161 -33.32254 1.00000 -33.32254 1.00000
+ 162 -33.32111 1.00000 -33.32111 1.00000
+ 163 -33.32082 1.00000 -33.32082 1.00000
+ 164 -33.32031 1.00000 -33.32031 1.00000
+ 165 -33.31981 1.00000 -33.31981 1.00000
+ 166 -33.30904 1.00000 -33.30904 1.00000
+ 167 -33.30868 1.00000 -33.30868 1.00000
+ 168 -33.30658 1.00000 -33.30658 1.00000
+ 169 -33.30518 1.00000 -33.30518 1.00000
+ 170 -33.30325 1.00000 -33.30325 1.00000
+ 171 -33.30289 1.00000 -33.30289 1.00000
+ 172 -33.26123 1.00000 -33.26123 1.00000
+ 173 -33.26059 1.00000 -33.26059 1.00000
+ 174 -33.25962 1.00000 -33.25962 1.00000
+ 175 -33.25731 1.00000 -33.25731 1.00000
+ 176 -33.25729 1.00000 -33.25729 1.00000
+ 177 -33.25624 1.00000 -33.25624 1.00000
+ 178 -33.25389 1.00000 -33.25389 1.00000
+ 179 -33.25176 1.00000 -33.25176 1.00000
+ 180 -33.24662 1.00000 -33.24662 1.00000
+ 181 -33.24659 1.00000 -33.24659 1.00000
+ 182 -33.23940 1.00000 -33.23940 1.00000
+ 183 -33.23919 1.00000 -33.23919 1.00000
+ 184 -33.23865 1.00000 -33.23865 1.00000
+ 185 -33.23836 1.00000 -33.23836 1.00000
+ 186 -33.23331 1.00000 -33.23331 1.00000
+ 187 -33.23274 1.00000 -33.23274 1.00000
+ 188 -33.23258 1.00000 -33.23258 1.00000
+ 189 -33.23193 1.00000 -33.23193 1.00000
+ 190 -33.23084 1.00000 -33.23084 1.00000
+ 191 -33.22996 1.00000 -33.22996 1.00000
+ 192 -33.22961 1.00000 -33.22961 1.00000
+ 193 -33.22842 1.00000 -33.22842 1.00000
+ 194 -33.22396 1.00000 -33.22396 1.00000
+ 195 -33.22365 1.00000 -33.22365 1.00000
+ 196 -14.35841 1.00000 -14.35841 1.00000
+ 197 -13.92541 1.00000 -13.92541 1.00000
+ 198 -13.88919 1.00000 -13.88919 1.00000
+ 199 -13.85361 1.00000 -13.85361 1.00000
+ 200 -13.84312 1.00000 -13.84312 1.00000
+ 201 -13.83856 1.00000 -13.83856 1.00000
+ 202 -13.81457 1.00000 -13.81457 1.00000
+ 203 -13.77928 1.00000 -13.77928 1.00000
+ 204 -13.74694 1.00000 -13.74694 1.00000
+ 205 -13.72185 1.00000 -13.72185 1.00000
+ 206 -13.68604 1.00000 -13.68604 1.00000
+ 207 -13.67244 1.00000 -13.67244 1.00000
+ 208 -13.59291 1.00000 -13.59291 1.00000
+ 209 -13.59130 1.00000 -13.59130 1.00000
+ 210 -13.54307 1.00000 -13.54307 1.00000
+ 211 -13.52919 1.00000 -13.52919 1.00000
+ 212 -13.50076 1.00000 -13.50076 1.00000
+ 213 -13.44741 1.00000 -13.44741 1.00000
+ 214 -13.41514 1.00000 -13.41514 1.00000
+ 215 -13.36603 1.00000 -13.36603 1.00000
+ 216 -13.36370 1.00000 -13.36370 1.00000
+ 217 -13.33916 1.00000 -13.33916 1.00000
+ 218 -13.33678 1.00000 -13.33678 1.00000
+ 219 -13.33346 1.00000 -13.33346 1.00000
+ 220 -13.31794 1.00000 -13.31794 1.00000
+ 221 -13.31716 1.00000 -13.31716 1.00000
+ 222 -13.30020 1.00000 -13.30020 1.00000
+ 223 -13.28301 1.00000 -13.28301 1.00000
+ 224 -13.26267 1.00000 -13.26267 1.00000
+ 225 -13.24736 1.00000 -13.24736 1.00000
+ 226 -13.22707 1.00000 -13.22707 1.00000
+ 227 -13.21622 1.00000 -13.21622 1.00000
+ 228 -13.20538 1.00000 -13.20538 1.00000
+ 229 -13.20484 1.00000 -13.20484 1.00000
+ 230 -13.19566 1.00000 -13.19566 1.00000
+ 231 -13.17196 1.00000 -13.17196 1.00000
+ 232 -13.15453 1.00000 -13.15453 1.00000
+ 233 -13.14470 1.00000 -13.14470 1.00000
+ 234 -13.13443 1.00000 -13.13443 1.00000
+ 235 -13.12941 1.00000 -13.12941 1.00000
+ 236 -13.11185 1.00000 -13.11185 1.00000
+ 237 -13.10970 1.00000 -13.10970 1.00000
+ 238 -13.10951 1.00000 -13.10951 1.00000
+ 239 -13.06998 1.00000 -13.06998 1.00000
+ 240 -13.05448 1.00000 -13.05448 1.00000
+ 241 -13.03900 1.00000 -13.03900 1.00000
+ 242 -13.00138 1.00000 -13.00138 1.00000
+ 243 0.42609 1.00000 0.42609 1.00000
+ 244 0.43688 1.00000 0.43688 1.00000
+ 245 0.44023 1.00000 0.44023 1.00000
+ 246 0.51299 1.00000 0.51299 1.00000
+ 247 0.91349 1.00000 0.91349 1.00000
+ 248 0.91891 1.00000 0.91891 1.00000
+ 249 0.92046 1.00000 0.92046 1.00000
+ 250 0.95118 1.00000 0.95118 1.00000
+ 251 1.25041 1.00000 1.25041 1.00000
+ 252 1.27472 1.00000 1.27472 1.00000
+ 253 1.35970 1.00000 1.35970 1.00000
+ 254 1.38702 1.00000 1.38702 1.00000
+ 255 1.39049 1.00000 1.39049 1.00000
+ 256 1.47847 1.00000 1.47847 1.00000
+ 257 1.50409 1.00000 1.50409 1.00000
+ 258 1.51235 1.00000 1.51235 1.00000
+ 259 1.53873 1.00000 1.53873 1.00000
+ 260 1.57563 1.00000 1.57563 1.00000
+ 261 1.58433 1.00000 1.58433 1.00000
+ 262 1.59399 1.00000 1.59399 1.00000
+ 263 1.61017 1.00000 1.61017 1.00000
+ 264 1.63693 1.00000 1.63693 1.00000
+ 265 1.64315 1.00000 1.64315 1.00000
+ 266 1.65341 1.00000 1.65341 1.00000
+ 267 1.67674 1.00000 1.67674 1.00000
+ 268 1.68518 1.00000 1.68518 1.00000
+ 269 1.72802 1.00000 1.72802 1.00000
+ 270 1.76528 1.00000 1.76528 1.00000
+ 271 1.79210 1.00000 1.79210 1.00000
+ 272 1.83833 1.00000 1.83833 1.00000
+ 273 1.85356 1.00000 1.85356 1.00000
+ 274 1.86494 1.00000 1.86494 1.00000
+ 275 1.87233 1.00000 1.87233 1.00000
+ 276 1.96785 1.00000 1.96785 1.00000
+ 277 2.04953 1.00000 2.04953 1.00000
+ 278 2.10357 1.00000 2.10357 1.00000
+ 279 2.13984 1.00000 2.13984 1.00000
+ 280 2.17236 1.00000 2.17236 1.00000
+ 281 2.20215 1.00000 2.20215 1.00000
+ 282 2.25210 1.00000 2.25210 1.00000
+ 283 2.31024 1.00000 2.31024 1.00000
+ 284 2.37384 1.00000 2.37384 1.00000
+ 285 2.44704 1.00000 2.44704 1.00000
+ 286 2.46617 1.00000 2.46617 1.00000
+ 287 2.50319 1.00000 2.50319 1.00000
+ 288 2.50446 1.00000 2.50446 1.00000
+ 289 2.54343 1.00000 2.54343 1.00000
+ 290 2.57390 1.00000 2.57390 1.00000
+ 291 2.59688 1.00000 2.59688 1.00000
+ 292 2.68603 1.00000 2.68603 1.00000
+ 293 2.71686 1.00000 2.71686 1.00000
+ 294 2.72565 1.00000 2.72565 1.00000
+ 295 2.79510 1.00000 2.79510 1.00000
+ 296 2.82347 1.00000 2.82347 1.00000
+ 297 2.84466 1.00000 2.84466 1.00000
+ 298 2.88260 1.00000 2.88260 1.00000
+ 299 2.96781 1.00000 2.96781 1.00000
+ 300 3.02147 1.00000 3.02147 1.00000
+ 301 3.03989 1.00000 3.03989 1.00000
+ 302 3.16398 1.00000 3.16398 1.00000
+ 303 3.23195 1.00000 3.23195 1.00000
+ 304 3.26746 1.00000 3.26746 1.00000
+ 305 3.37701 1.00000 3.37701 1.00000
+ 306 3.37788 1.00000 3.37788 1.00000
+ 307 3.43569 1.00000 3.43569 1.00000
+ 308 3.43814 1.00000 3.43814 1.00000
+ 309 3.49597 1.00000 3.49597 1.00000
+ 310 3.61446 1.00000 3.61446 1.00000
+ 311 3.63580 1.00000 3.63580 1.00000
+ 312 3.66878 1.00000 3.66878 1.00000
+ 313 3.73597 1.00000 3.73597 1.00000
+ 314 4.01521 1.00000 4.01521 1.00000
+ 315 4.04769 1.00000 4.04769 1.00000
+ 316 4.06963 1.00000 4.06963 1.00000
+ 317 4.12007 1.00000 4.12007 1.00000
+ 318 4.12199 1.00000 4.12199 1.00000
+ 319 4.13669 1.00000 4.13669 1.00000
+ 320 4.14158 1.00000 4.14158 1.00000
+ 321 4.14925 1.00000 4.14925 1.00000
+ 322 4.18526 1.00000 4.18526 1.00000
+ 323 4.19290 1.00000 4.19290 1.00000
+ 324 4.20830 1.00000 4.20830 1.00000
+ 325 4.22305 1.00000 4.22305 1.00000
+ 326 4.24516 1.00000 4.24516 1.00000
+ 327 4.27148 1.00000 4.27148 1.00000
+ 328 4.32061 1.00000 4.32061 1.00000
+ 329 4.34032 1.00000 4.34032 1.00000
+ 330 4.34985 1.00000 4.34985 1.00000
+ 331 4.36478 1.00000 4.36478 1.00000
+ 332 4.39576 1.00000 4.39576 1.00000
+ 333 4.40475 1.00000 4.40475 1.00000
+ 334 4.40673 1.00000 4.40673 1.00000
+ 335 4.40709 1.00000 4.40709 1.00000
+ 336 4.41888 1.00000 4.41888 1.00000
+ 337 4.43519 1.00000 4.43519 1.00000
+ 338 4.43970 1.00000 4.43970 1.00000
+ 339 4.44896 1.00000 4.44896 1.00000
+ 340 4.46196 1.00000 4.46196 1.00000
+ 341 4.49748 1.00000 4.49748 1.00000
+ 342 4.50474 1.00000 4.50474 1.00000
+ 343 4.52402 1.00000 4.52402 1.00000
+ 344 4.53991 1.00000 4.53991 1.00000
+ 345 4.56267 1.00000 4.56267 1.00000
+ 346 4.56423 1.00000 4.56423 1.00000
+ 347 4.58952 1.00000 4.58952 1.00000
+ 348 4.64332 1.00000 4.64332 1.00000
+ 349 4.65259 1.00000 4.65259 1.00000
+ 350 4.65482 1.00000 4.65482 1.00000
+ 351 4.68941 1.00000 4.68941 1.00000
+ 352 4.69194 1.00000 4.69194 1.00000
+ 353 4.72927 1.00000 4.72927 1.00000
+ 354 4.73581 1.00000 4.73581 1.00000
+ 355 4.74477 1.00000 4.74477 1.00000
+ 356 4.75714 1.00000 4.75714 1.00000
+ 357 4.76757 1.00000 4.76757 1.00000
+ 358 4.77356 1.00000 4.77356 1.00000
+ 359 4.79882 1.00000 4.79882 1.00000
+ 360 4.81517 1.00000 4.81517 1.00000
+ 361 4.84099 1.00000 4.84099 1.00000
+ 362 4.85203 1.00000 4.85203 1.00000
+ 363 4.91427 1.00000 4.91427 1.00000
+ 364 4.97723 1.00000 4.97723 1.00000
+ 365 4.97855 1.00000 4.97855 1.00000
+ 366 4.98126 1.00000 4.98126 1.00000
+ 367 4.98587 1.00000 4.98587 1.00000
+ 368 4.99919 1.00000 4.99919 1.00000
+ 369 5.00203 1.00000 5.00203 1.00000
+ 370 5.06320 1.00000 5.06320 1.00000
+ 371 5.06749 1.00000 5.06749 1.00000
+ 372 5.10991 1.00000 5.10991 1.00000
+ 373 5.18941 1.00000 5.18941 1.00000
+ 374 5.19086 1.00000 5.19086 1.00000
+ 375 5.21429 1.00000 5.21429 1.00000
+ 376 5.22211 1.00000 5.22211 1.00000
+ 377 5.29124 1.00000 5.29124 1.00000
+ 378 5.29514 1.00000 5.29514 1.00000
+ 379 5.34117 1.00000 5.34117 1.00000
+ 380 5.42386 1.00000 5.42386 1.00000
+ 381 5.44038 1.00000 5.44038 1.00000
+ 382 5.44260 1.00000 5.44260 1.00000
+ 383 5.46477 1.00000 5.46477 1.00000
+ 384 6.89919 1.00000 6.89919 1.00000
+ 385 9.36551 0.49990 9.36551 0.49990
+ 386 10.35828 0.00005 10.35828 0.00005
+ 387 10.40940 0.00003 10.40940 0.00003
+ 388 10.45092 0.00002 10.45092 0.00002
+ 389 11.81343 0.00000 11.81343 0.00000
+ 390 12.02685 0.00000 12.02685 0.00000
+ 391 12.31154 0.00000 12.31154 0.00000
+ 392 12.40553 0.00000 12.40553 0.00000
+ 393 12.42165 0.00000 12.42165 0.00000
+ 394 12.51765 0.00000 12.51765 0.00000
+ 395 12.61975 0.00000 12.61975 0.00000
+ 396 12.67954 0.00000 12.67954 0.00000
+ 397 12.69550 0.00000 12.69550 0.00000
+ 398 12.86587 0.00000 12.86587 0.00000
+ 399 13.01042 0.00000 13.01042 0.00000
+ 400 13.05192 0.00000 13.05192 0.00000
+ 401 13.27127 0.00000 13.27127 0.00000
+ 402 13.28181 0.00000 13.28181 0.00000
+ 403 13.51026 0.00000 13.51026 0.00000
+ 404 13.71385 0.00000 13.71385 0.00000
+ 405 13.74282 0.00000 13.74282 0.00000
+ 406 13.97945 0.00000 13.97945 0.00000
+ 407 14.03072 0.00000 14.03072 0.00000
+ 408 14.04047 0.00000 14.04047 0.00000
+ 409 14.08008 0.00000 14.08008 0.00000
+ 410 14.08319 0.00000 14.08319 0.00000
+ 411 14.12079 0.00000 14.12079 0.00000
+ 412 14.14465 0.00000 14.14465 0.00000
+ 413 14.36173 0.00000 14.36173 0.00000
+ 414 14.48649 0.00000 14.48649 0.00000
+ 415 14.50979 0.00000 14.50979 0.00000
+ 416 14.70613 0.00000 14.70613 0.00000
+ 417 14.72624 0.00000 14.72624 0.00000
+ 418 14.82588 0.00000 14.82588 0.00000
+ 419 14.87742 0.00000 14.87742 0.00000
+ 420 14.89906 0.00000 14.89906 0.00000
+ 421 15.03324 0.00000 15.03324 0.00000
+ 422 15.04580 0.00000 15.04580 0.00000
+ 423 15.13670 0.00000 15.13670 0.00000
+ 424 15.24893 0.00000 15.24893 0.00000
+ 425 15.28299 0.00000 15.28299 0.00000
+ 426 15.37524 0.00000 15.37524 0.00000
+ 427 15.43432 0.00000 15.43432 0.00000
+ 428 15.43677 0.00000 15.43677 0.00000
+ 429 15.46652 0.00000 15.46652 0.00000
+ 430 15.51231 0.00000 15.51231 0.00000
+ 431 15.56517 0.00000 15.56517 0.00000
+ 432 15.61419 0.00000 15.61419 0.00000
+ 433 15.69212 0.00000 15.69212 0.00000
+ 434 15.74601 0.00000 15.74601 0.00000
+ 435 15.86569 0.00000 15.86569 0.00000
+ 436 15.88958 0.00000 15.88958 0.00000
+ 437 15.96109 0.00000 15.96109 0.00000
+ 438 16.23344 0.00000 16.23344 0.00000
+ 439 16.29006 0.00000 16.29006 0.00000
+ 440 16.30626 0.00000 16.30626 0.00000
+ 441 16.34539 0.00000 16.34539 0.00000
+ 442 16.39649 0.00000 16.39649 0.00000
+ 443 16.47266 0.00000 16.47266 0.00000
+ 444 16.47612 0.00000 16.47612 0.00000
+ 445 16.51317 0.00000 16.51317 0.00000
+ 446 16.53588 0.00000 16.53588 0.00000
+ 447 16.58506 0.00000 16.58506 0.00000
+ 448 16.60710 0.00000 16.60710 0.00000
+ 449 16.72401 0.00000 16.72401 0.00000
+ 450 16.76870 0.00000 16.76870 0.00000
+ 451 16.78659 0.00000 16.78659 0.00000
+ 452 16.90803 0.00000 16.90803 0.00000
+ 453 16.95104 0.00000 16.95104 0.00000
+ 454 17.03235 0.00000 17.03235 0.00000
+ 455 17.03412 0.00000 17.03412 0.00000
+ 456 17.05382 0.00000 17.05378 0.00000
+ 457 17.10310 0.00000 17.10310 0.00000
+ 458 17.11063 0.00000 17.11063 0.00000
+ 459 17.12095 0.00000 17.12095 0.00000
+ 460 17.13592 0.00000 17.13583 0.00000
+ 461 17.19102 0.00000 17.19102 0.00000
+ 462 17.24380 0.00000 17.24379 0.00000
+ 463 17.27965 0.00000 17.27962 0.00000
+ 464 17.30743 0.00000 17.30738 0.00000
+ 465 17.31874 0.00000 17.31874 0.00000
+ 466 17.47488 0.00000 17.47488 0.00000
+
+Fermi level: 9.36547
+
+Gap: 2.466 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00616 -0.00140 -0.04656
+ 1 Mg 0.01816 0.02244 -0.02818
+ 2 Mg -0.01153 0.00189 0.04427
+ 3 Mg 0.00325 -0.04100 0.03114
+ 4 Mg -0.01816 -0.02244 0.02818
+ 5 Mg 0.02565 -0.00747 -0.00744
+ 6 Mg 0.00616 0.00140 0.04656
+ 7 Mg -0.00479 0.00513 -0.00364
+ 8 Mg 0.01709 0.01470 -0.01616
+ 9 Mg -0.00325 0.04100 -0.03114
+ 10 Mg 0.05196 0.03801 -0.01598
+ 11 Mg 0.01153 -0.00189 -0.04427
+ 12 Mg 0.03224 0.00696 -0.01786
+ 13 Mg 0.04885 -0.02097 -0.03967
+ 14 Mg -0.00962 0.04528 -0.00357
+ 15 Mg 0.02839 0.04408 0.03563
+ 16 Mg 0.00192 -0.00561 0.00522
+ 17 Mg 0.03512 0.00630 0.03057
+ 18 Mg 0.01272 -0.03881 0.01116
+ 19 Mg -0.00413 -0.03998 -0.04902
+ 20 Mg -0.00057 0.00471 0.00040
+ 21 Mg 0.00487 0.00789 0.03708
+ 22 Mg 0.03267 0.00402 -0.01798
+ 23 Mg -0.04194 -0.01093 -0.01475
+ 24 Mg 0.01246 0.01084 0.02588
+ 25 Mg -0.02627 -0.01150 -0.02526
+ 26 Mg 0.03811 -0.01293 -0.00288
+ 27 Mg 0.00413 0.03998 0.04902
+ 28 Mg -0.01272 0.03881 -0.01116
+ 29 Mg -0.00192 0.00561 -0.00522
+ 30 Mg -0.02839 -0.04408 -0.03563
+ 31 Mg 0.00962 -0.04528 0.00356
+ 32 Mg -0.03456 0.03570 -0.01385
+ 33 Mg 0.02627 0.01150 0.02526
+ 34 Mg -0.01246 -0.01084 -0.02588
+ 35 Mg -0.03267 -0.00402 0.01798
+ 36 Mg -0.00487 -0.00789 -0.03708
+ 37 Mg 0.00057 -0.00471 -0.00040
+ 38 Mg -0.01709 -0.01470 0.01616
+ 39 Mg 0.00479 -0.00513 0.00364
+ 40 Mg -0.03811 0.01293 0.00288
+ 41 Mg -0.02565 0.00747 0.00744
+ 42 Mg -0.04885 0.02097 0.03967
+ 43 Mg -0.03224 -0.00696 0.01786
+ 44 Mg 0.03456 -0.03570 0.01385
+ 45 Mg -0.05196 -0.03801 0.01598
+ 46 Mg -0.03512 -0.00630 -0.03057
+ 47 Mg 0.04194 0.01093 0.01475
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.01681 0.02864 0.04030
+ 50 O 0.05421 0.02997 0.01675
+ 51 O 0.03658 -0.01745 0.05048
+ 52 O 0.01438 0.00041 0.03081
+ 53 O -0.02132 -0.00360 0.01177
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O 0.01926 0.00166 -0.03694
+ 56 O -0.01438 -0.00041 -0.03081
+ 57 O -0.01288 -0.02781 -0.01887
+ 58 O 0.02132 0.00360 -0.01177
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O 0.04064 0.00847 0.00388
+ 61 O -0.05421 -0.02997 -0.01675
+ 62 O 0.00214 0.02600 0.02480
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.01681 -0.02864 -0.04029
+ 65 O -0.07530 -0.01273 0.04157
+ 66 O -0.04064 -0.00847 -0.00388
+ 67 O -0.02608 0.02155 -0.04065
+ 68 O 0.02152 -0.02332 0.03812
+ 69 O -0.03658 0.01745 -0.05048
+ 70 O 0.00403 0.00068 -0.00223
+ 71 O -0.01926 -0.00166 0.03694
+ 72 O -0.00915 0.00612 -0.01469
+ 73 O -0.02672 0.02244 -0.03525
+ 74 O 0.02132 0.00360 -0.01177
+ 75 O -0.03451 -0.03731 -0.01196
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.01822 -0.00106 -0.02869
+ 78 O 0.02672 -0.02244 0.03525
+ 79 O 0.00915 -0.00612 0.01469
+ 80 O -0.02132 -0.00360 0.01177
+ 81 O -0.02793 0.01891 -0.05525
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.02084 -0.01729 -0.05817
+ 84 O -0.02152 0.02332 -0.03812
+ 85 O 0.02608 -0.02154 0.04065
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.07530 0.01273 -0.04157
+ 88 O -0.02084 0.01729 0.05817
+ 89 O -0.00214 -0.02600 -0.02480
+ 90 O -0.00000 0.00000 0.00000
+ 91 O -0.00403 -0.00068 0.00223
+ 92 O 0.01822 0.00106 0.02869
+ 93 O 0.01288 0.02781 0.01887
+ 94 O 0.03451 0.03731 0.01196
+ 95 O 0.02793 -0.01891 0.05525
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMgOO O OMO
+ O Mgg MOMgMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.276361 0.133301 7.788715 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.573592 -2.173552 7.112350 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182615 5.256729 7.785227 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.411880 2.912001 7.064015 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.854866 0.139929 7.831668 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.670615 0.581898 6.340890 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.557636 -2.166924 7.155303 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.003772 -1.727104 5.718382 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.501074 -1.287042 4.264333 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.025571 5.222492 7.880003 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.610475 5.659012 6.446559 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.745164 2.877764 7.158791 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.837100 3.349660 5.674753 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.822403 3.768462 4.274600 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.468613 0.524544 6.443730 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.890084 0.963803 4.988930 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.737606 1.432757 3.545182 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.195751 -1.721001 5.698925 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579621 -1.321624 4.268119 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004366 -0.814089 2.824339 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570651 5.671352 6.393023 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.128386 6.219672 5.261146 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.549673 6.536504 3.548329 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325814 3.313974 5.734137 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.857943 3.520625 4.443486 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.125135 4.027078 2.784269 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.022325 1.013389 4.978959 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.441816 1.395124 3.580240 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857830 1.902659 2.136460 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.175057 -0.851722 2.859397 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.547367 -0.382767 1.415649 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.031162 0.056492 -0.039151 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.213904 6.108125 4.987538 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.843861 6.722074 3.620310 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.139218 7.228526 1.961093 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.268398 4.212647 2.856250 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.847111 4.529479 1.143433 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.851925 5.077799 0.011556 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.938525 1.868078 2.140246 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.441222 2.308139 0.686197 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.727477 -0.432354 1.425620 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.108065 -0.000863 0.063689 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.208674 6.980689 2.129979 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.555825 7.399491 0.729826 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.817173 4.641026 1.417041 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.329200 5.090139 -0.041980 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.554051 2.302036 0.705654 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705263 7.435178 0.670442 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303853 -0.205980 4.629775 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.476902 7.762219 3.925427 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.410281 4.941865 4.624470 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.079751 2.611516 3.937618 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.791058 -0.133713 4.587822 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.829948 7.686294 3.891057 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.951326 8.137635 2.466961 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.257892 8.537715 1.123836 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.656376 4.949338 4.591109 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.030481 2.637205 3.903696 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.554175 2.986932 2.479152 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.081753 3.499607 1.073596 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.866402 0.787015 1.774804 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.835960 1.155488 0.377308 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.688244 8.111946 2.500883 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.944679 8.722234 0.959416 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.679347 6.396794 8.142304 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.691556 5.807286 1.780109 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014253 6.245911 0.356520 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.548674 3.062857 2.513522 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.008018 3.505090 1.087733 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.593989 1.297955 8.237914 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.228509 0.714748 1.816757 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.703334 1.221380 0.356175 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.496092 6.371699 8.234484 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.280912 6.836538 6.706104 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.710708 7.244061 5.316846 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.375101 5.799813 1.813470 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.847433 6.236454 0.378454 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.481481 1.290597 8.019360 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.195554 1.737699 6.801713 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.663404 2.026917 5.445163 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.398509 -0.574453 6.027271 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.955970 6.843896 6.924658 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.363027 7.249544 5.330983 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295528 4.503240 6.048059 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.058642 1.762793 6.709533 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.539167 2.211436 5.280743 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.734117 -0.640345 6.048404 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.871293 4.512698 6.026124 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:06:14 69.463033 -3.85 -0.0000
+iter: 2 18:06:18 69.462937 -4.87 -3.73 +0.0000
+iter: 3 18:06:23 69.463105c -5.87 -3.75 +0.0000
+iter: 4 18:06:28 69.463285c -5.72 -3.83 +0.0000
+iter: 5 18:06:32 69.463310c -6.50 -4.14c +0.0000
+iter: 6 18:06:37 69.463324c -7.08 -4.48c +0.0000
+iter: 7 18:06:41 69.463324c -7.54c -4.68c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.572501, -7.266179, -3.261845) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.459629
+Potential: +1762.684202
+External: +0.000000
+XC: -507.815975
+Entropy (-ST): -0.138869
+Local: +10.124162
+SIC: +0.000000
+--------------------------
+Free energy: +69.393890
+Extrapolated: +69.463324
+
+Spin contamination: 0.000003 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74916 1.00000 -68.74916 1.00000
+ 1 -67.25126 1.00000 -67.25126 1.00000
+ 2 -67.25112 1.00000 -67.25112 1.00000
+ 3 -67.25085 1.00000 -67.25085 1.00000
+ 4 -67.25018 1.00000 -67.25018 1.00000
+ 5 -67.24031 1.00000 -67.24031 1.00000
+ 6 -67.24005 1.00000 -67.24005 1.00000
+ 7 -66.76597 1.00000 -66.76597 1.00000
+ 8 -66.76500 1.00000 -66.76500 1.00000
+ 9 -66.76452 1.00000 -66.76452 1.00000
+ 10 -66.76420 1.00000 -66.76420 1.00000
+ 11 -66.74484 1.00000 -66.74484 1.00000
+ 12 -66.74368 1.00000 -66.74368 1.00000
+ 13 -66.74270 1.00000 -66.74270 1.00000
+ 14 -66.74202 1.00000 -66.74202 1.00000
+ 15 -66.73404 1.00000 -66.73404 1.00000
+ 16 -66.73399 1.00000 -66.73399 1.00000
+ 17 -66.73345 1.00000 -66.73345 1.00000
+ 18 -66.73337 1.00000 -66.73337 1.00000
+ 19 -66.69135 1.00000 -66.69135 1.00000
+ 20 -66.69051 1.00000 -66.69051 1.00000
+ 21 -66.68869 1.00000 -66.68869 1.00000
+ 22 -66.68858 1.00000 -66.68858 1.00000
+ 23 -66.68250 1.00000 -66.68250 1.00000
+ 24 -66.68179 1.00000 -66.68179 1.00000
+ 25 -66.68155 1.00000 -66.68155 1.00000
+ 26 -66.68118 1.00000 -66.68118 1.00000
+ 27 -66.67835 1.00000 -66.67835 1.00000
+ 28 -66.67809 1.00000 -66.67809 1.00000
+ 29 -66.67781 1.00000 -66.67781 1.00000
+ 30 -66.67751 1.00000 -66.67751 1.00000
+ 31 -66.64913 1.00000 -66.64913 1.00000
+ 32 -66.64760 1.00000 -66.64760 1.00000
+ 33 -66.64723 1.00000 -66.64723 1.00000
+ 34 -66.64607 1.00000 -66.64607 1.00000
+ 35 -66.58841 1.00000 -66.58841 1.00000
+ 36 -66.58793 1.00000 -66.58793 1.00000
+ 37 -66.58755 1.00000 -66.58755 1.00000
+ 38 -66.58750 1.00000 -66.58750 1.00000
+ 39 -66.56539 1.00000 -66.56539 1.00000
+ 40 -66.56516 1.00000 -66.56516 1.00000
+ 41 -66.52537 1.00000 -66.52537 1.00000
+ 42 -66.52511 1.00000 -66.52511 1.00000
+ 43 -66.50002 1.00000 -66.50002 1.00000
+ 44 -66.49932 1.00000 -66.49932 1.00000
+ 45 -66.49769 1.00000 -66.49769 1.00000
+ 46 -66.49750 1.00000 -66.49750 1.00000
+ 47 -66.49039 1.00000 -66.49039 1.00000
+ 48 -66.49033 1.00000 -66.49033 1.00000
+ 49 -35.50055 1.00000 -35.50055 1.00000
+ 50 -35.49799 1.00000 -35.49799 1.00000
+ 51 -35.49587 1.00000 -35.49587 1.00000
+ 52 -34.04958 1.00000 -34.04958 1.00000
+ 53 -34.04602 1.00000 -34.04602 1.00000
+ 54 -34.04139 1.00000 -34.04139 1.00000
+ 55 -34.04085 1.00000 -34.04085 1.00000
+ 56 -34.03808 1.00000 -34.03808 1.00000
+ 57 -34.03232 1.00000 -34.03232 1.00000
+ 58 -33.96256 1.00000 -33.96256 1.00000
+ 59 -33.96190 1.00000 -33.96190 1.00000
+ 60 -33.96121 1.00000 -33.96121 1.00000
+ 61 -33.96086 1.00000 -33.96086 1.00000
+ 62 -33.96071 1.00000 -33.96071 1.00000
+ 63 -33.95680 1.00000 -33.95680 1.00000
+ 64 -33.95665 1.00000 -33.95665 1.00000
+ 65 -33.95319 1.00000 -33.95319 1.00000
+ 66 -33.94984 1.00000 -33.94984 1.00000
+ 67 -33.94886 1.00000 -33.94886 1.00000
+ 68 -33.94545 1.00000 -33.94545 1.00000
+ 69 -33.94501 1.00000 -33.94501 1.00000
+ 70 -33.54068 1.00000 -33.54068 1.00000
+ 71 -33.53141 1.00000 -33.53141 1.00000
+ 72 -33.52851 1.00000 -33.52851 1.00000
+ 73 -33.52311 1.00000 -33.52311 1.00000
+ 74 -33.52141 1.00000 -33.52141 1.00000
+ 75 -33.51676 1.00000 -33.51676 1.00000
+ 76 -33.50939 1.00000 -33.50939 1.00000
+ 77 -33.50905 1.00000 -33.50905 1.00000
+ 78 -33.50807 1.00000 -33.50807 1.00000
+ 79 -33.50544 1.00000 -33.50544 1.00000
+ 80 -33.50456 1.00000 -33.50456 1.00000
+ 81 -33.50248 1.00000 -33.50248 1.00000
+ 82 -33.50221 1.00000 -33.50221 1.00000
+ 83 -33.49780 1.00000 -33.49780 1.00000
+ 84 -33.49104 1.00000 -33.49104 1.00000
+ 85 -33.49057 1.00000 -33.49057 1.00000
+ 86 -33.48725 1.00000 -33.48725 1.00000
+ 87 -33.48382 1.00000 -33.48382 1.00000
+ 88 -33.48362 1.00000 -33.48362 1.00000
+ 89 -33.48315 1.00000 -33.48315 1.00000
+ 90 -33.48302 1.00000 -33.48302 1.00000
+ 91 -33.48055 1.00000 -33.48055 1.00000
+ 92 -33.47690 1.00000 -33.47690 1.00000
+ 93 -33.47297 1.00000 -33.47297 1.00000
+ 94 -33.47137 1.00000 -33.47137 1.00000
+ 95 -33.47051 1.00000 -33.47051 1.00000
+ 96 -33.46718 1.00000 -33.46718 1.00000
+ 97 -33.46564 1.00000 -33.46564 1.00000
+ 98 -33.46531 1.00000 -33.46531 1.00000
+ 99 -33.46132 1.00000 -33.46132 1.00000
+ 100 -33.46032 1.00000 -33.46032 1.00000
+ 101 -33.45990 1.00000 -33.45990 1.00000
+ 102 -33.45869 1.00000 -33.45869 1.00000
+ 103 -33.45421 1.00000 -33.45421 1.00000
+ 104 -33.45332 1.00000 -33.45332 1.00000
+ 105 -33.45308 1.00000 -33.45308 1.00000
+ 106 -33.45286 1.00000 -33.45286 1.00000
+ 107 -33.45207 1.00000 -33.45207 1.00000
+ 108 -33.45149 1.00000 -33.45149 1.00000
+ 109 -33.45043 1.00000 -33.45043 1.00000
+ 110 -33.44946 1.00000 -33.44946 1.00000
+ 111 -33.44582 1.00000 -33.44582 1.00000
+ 112 -33.44181 1.00000 -33.44181 1.00000
+ 113 -33.43857 1.00000 -33.43857 1.00000
+ 114 -33.43794 1.00000 -33.43794 1.00000
+ 115 -33.43494 1.00000 -33.43494 1.00000
+ 116 -33.43454 1.00000 -33.43454 1.00000
+ 117 -33.43269 1.00000 -33.43269 1.00000
+ 118 -33.43243 1.00000 -33.43243 1.00000
+ 119 -33.43021 1.00000 -33.43021 1.00000
+ 120 -33.42834 1.00000 -33.42834 1.00000
+ 121 -33.42489 1.00000 -33.42489 1.00000
+ 122 -33.42348 1.00000 -33.42348 1.00000
+ 123 -33.42265 1.00000 -33.42265 1.00000
+ 124 -33.42116 1.00000 -33.42116 1.00000
+ 125 -33.42042 1.00000 -33.42042 1.00000
+ 126 -33.41509 1.00000 -33.41509 1.00000
+ 127 -33.41332 1.00000 -33.41332 1.00000
+ 128 -33.41046 1.00000 -33.41046 1.00000
+ 129 -33.40975 1.00000 -33.40975 1.00000
+ 130 -33.40859 1.00000 -33.40859 1.00000
+ 131 -33.40469 1.00000 -33.40469 1.00000
+ 132 -33.40298 1.00000 -33.40298 1.00000
+ 133 -33.40246 1.00000 -33.40246 1.00000
+ 134 -33.40223 1.00000 -33.40223 1.00000
+ 135 -33.40160 1.00000 -33.40160 1.00000
+ 136 -33.39990 1.00000 -33.39990 1.00000
+ 137 -33.39892 1.00000 -33.39892 1.00000
+ 138 -33.39862 1.00000 -33.39862 1.00000
+ 139 -33.39846 1.00000 -33.39846 1.00000
+ 140 -33.39841 1.00000 -33.39841 1.00000
+ 141 -33.39297 1.00000 -33.39297 1.00000
+ 142 -33.39182 1.00000 -33.39182 1.00000
+ 143 -33.39000 1.00000 -33.39000 1.00000
+ 144 -33.38650 1.00000 -33.38650 1.00000
+ 145 -33.38530 1.00000 -33.38530 1.00000
+ 146 -33.38424 1.00000 -33.38424 1.00000
+ 147 -33.38063 1.00000 -33.38063 1.00000
+ 148 -33.37788 1.00000 -33.37788 1.00000
+ 149 -33.37390 1.00000 -33.37390 1.00000
+ 150 -33.37074 1.00000 -33.37074 1.00000
+ 151 -33.36893 1.00000 -33.36893 1.00000
+ 152 -33.35726 1.00000 -33.35726 1.00000
+ 153 -33.35188 1.00000 -33.35188 1.00000
+ 154 -33.32523 1.00000 -33.32523 1.00000
+ 155 -33.32511 1.00000 -33.32511 1.00000
+ 156 -33.32437 1.00000 -33.32437 1.00000
+ 157 -33.32437 1.00000 -33.32437 1.00000
+ 158 -33.32284 1.00000 -33.32284 1.00000
+ 159 -33.32277 1.00000 -33.32277 1.00000
+ 160 -33.32271 1.00000 -33.32271 1.00000
+ 161 -33.32142 1.00000 -33.32142 1.00000
+ 162 -33.31961 1.00000 -33.31961 1.00000
+ 163 -33.31919 1.00000 -33.31919 1.00000
+ 164 -33.31862 1.00000 -33.31862 1.00000
+ 165 -33.31821 1.00000 -33.31821 1.00000
+ 166 -33.30362 1.00000 -33.30362 1.00000
+ 167 -33.30315 1.00000 -33.30315 1.00000
+ 168 -33.30108 1.00000 -33.30108 1.00000
+ 169 -33.29977 1.00000 -33.29977 1.00000
+ 170 -33.29757 1.00000 -33.29757 1.00000
+ 171 -33.29720 1.00000 -33.29720 1.00000
+ 172 -33.26449 1.00000 -33.26449 1.00000
+ 173 -33.26362 1.00000 -33.26362 1.00000
+ 174 -33.26042 1.00000 -33.26042 1.00000
+ 175 -33.25981 1.00000 -33.25981 1.00000
+ 176 -33.25919 1.00000 -33.25919 1.00000
+ 177 -33.25729 1.00000 -33.25729 1.00000
+ 178 -33.25024 1.00000 -33.25024 1.00000
+ 179 -33.24820 1.00000 -33.24820 1.00000
+ 180 -33.23672 1.00000 -33.23672 1.00000
+ 181 -33.23661 1.00000 -33.23661 1.00000
+ 182 -33.23556 1.00000 -33.23556 1.00000
+ 183 -33.23518 1.00000 -33.23518 1.00000
+ 184 -33.23210 1.00000 -33.23210 1.00000
+ 185 -33.23163 1.00000 -33.23163 1.00000
+ 186 -33.22932 1.00000 -33.22932 1.00000
+ 187 -33.22809 1.00000 -33.22809 1.00000
+ 188 -33.22645 1.00000 -33.22645 1.00000
+ 189 -33.22560 1.00000 -33.22560 1.00000
+ 190 -33.22120 1.00000 -33.22120 1.00000
+ 191 -33.22109 1.00000 -33.22109 1.00000
+ 192 -33.22047 1.00000 -33.22047 1.00000
+ 193 -33.22000 1.00000 -33.22000 1.00000
+ 194 -33.21723 1.00000 -33.21723 1.00000
+ 195 -33.21661 1.00000 -33.21661 1.00000
+ 196 -14.35891 1.00000 -14.35891 1.00000
+ 197 -13.93262 1.00000 -13.93262 1.00000
+ 198 -13.88459 1.00000 -13.88459 1.00000
+ 199 -13.86259 1.00000 -13.86259 1.00000
+ 200 -13.84725 1.00000 -13.84725 1.00000
+ 201 -13.84194 1.00000 -13.84194 1.00000
+ 202 -13.82035 1.00000 -13.82035 1.00000
+ 203 -13.76155 1.00000 -13.76155 1.00000
+ 204 -13.74699 1.00000 -13.74699 1.00000
+ 205 -13.72290 1.00000 -13.72290 1.00000
+ 206 -13.68834 1.00000 -13.68834 1.00000
+ 207 -13.67825 1.00000 -13.67825 1.00000
+ 208 -13.60270 1.00000 -13.60270 1.00000
+ 209 -13.59214 1.00000 -13.59214 1.00000
+ 210 -13.54335 1.00000 -13.54335 1.00000
+ 211 -13.52310 1.00000 -13.52310 1.00000
+ 212 -13.49971 1.00000 -13.49971 1.00000
+ 213 -13.44589 1.00000 -13.44589 1.00000
+ 214 -13.41287 1.00000 -13.41287 1.00000
+ 215 -13.37042 1.00000 -13.37042 1.00000
+ 216 -13.35971 1.00000 -13.35971 1.00000
+ 217 -13.34499 1.00000 -13.34499 1.00000
+ 218 -13.33971 1.00000 -13.33971 1.00000
+ 219 -13.33009 1.00000 -13.33009 1.00000
+ 220 -13.31835 1.00000 -13.31835 1.00000
+ 221 -13.31210 1.00000 -13.31210 1.00000
+ 222 -13.30265 1.00000 -13.30265 1.00000
+ 223 -13.28376 1.00000 -13.28376 1.00000
+ 224 -13.26714 1.00000 -13.26715 1.00000
+ 225 -13.23823 1.00000 -13.23823 1.00000
+ 226 -13.22231 1.00000 -13.22231 1.00000
+ 227 -13.21718 1.00000 -13.21718 1.00000
+ 228 -13.20370 1.00000 -13.20370 1.00000
+ 229 -13.20194 1.00000 -13.20194 1.00000
+ 230 -13.18988 1.00000 -13.18988 1.00000
+ 231 -13.16767 1.00000 -13.16767 1.00000
+ 232 -13.15253 1.00000 -13.15253 1.00000
+ 233 -13.13921 1.00000 -13.13921 1.00000
+ 234 -13.13057 1.00000 -13.13057 1.00000
+ 235 -13.12821 1.00000 -13.12821 1.00000
+ 236 -13.10891 1.00000 -13.10891 1.00000
+ 237 -13.10580 1.00000 -13.10580 1.00000
+ 238 -13.10474 1.00000 -13.10474 1.00000
+ 239 -13.06870 1.00000 -13.06870 1.00000
+ 240 -13.05551 1.00000 -13.05551 1.00000
+ 241 -13.04262 1.00000 -13.04262 1.00000
+ 242 -13.00468 1.00000 -13.00468 1.00000
+ 243 0.42616 1.00000 0.42616 1.00000
+ 244 0.43702 1.00000 0.43702 1.00000
+ 245 0.44072 1.00000 0.44072 1.00000
+ 246 0.51294 1.00000 0.51294 1.00000
+ 247 0.91760 1.00000 0.91760 1.00000
+ 248 0.92163 1.00000 0.92163 1.00000
+ 249 0.92319 1.00000 0.92319 1.00000
+ 250 0.94845 1.00000 0.94845 1.00000
+ 251 1.24174 1.00000 1.24174 1.00000
+ 252 1.26744 1.00000 1.26744 1.00000
+ 253 1.35503 1.00000 1.35503 1.00000
+ 254 1.39796 1.00000 1.39796 1.00000
+ 255 1.40036 1.00000 1.40036 1.00000
+ 256 1.47736 1.00000 1.47736 1.00000
+ 257 1.49910 1.00000 1.49910 1.00000
+ 258 1.50552 1.00000 1.50552 1.00000
+ 259 1.53482 1.00000 1.53482 1.00000
+ 260 1.58180 1.00000 1.58180 1.00000
+ 261 1.58745 1.00000 1.58745 1.00000
+ 262 1.59397 1.00000 1.59397 1.00000
+ 263 1.60897 1.00000 1.60897 1.00000
+ 264 1.64094 1.00000 1.64094 1.00000
+ 265 1.64894 1.00000 1.64894 1.00000
+ 266 1.65288 1.00000 1.65288 1.00000
+ 267 1.67935 1.00000 1.67935 1.00000
+ 268 1.68482 1.00000 1.68482 1.00000
+ 269 1.72532 1.00000 1.72532 1.00000
+ 270 1.76674 1.00000 1.76674 1.00000
+ 271 1.79705 1.00000 1.79705 1.00000
+ 272 1.83650 1.00000 1.83650 1.00000
+ 273 1.85360 1.00000 1.85360 1.00000
+ 274 1.86707 1.00000 1.86707 1.00000
+ 275 1.86836 1.00000 1.86836 1.00000
+ 276 1.97111 1.00000 1.97111 1.00000
+ 277 2.05549 1.00000 2.05549 1.00000
+ 278 2.10194 1.00000 2.10194 1.00000
+ 279 2.13802 1.00000 2.13802 1.00000
+ 280 2.17840 1.00000 2.17840 1.00000
+ 281 2.19631 1.00000 2.19631 1.00000
+ 282 2.25292 1.00000 2.25292 1.00000
+ 283 2.30339 1.00000 2.30339 1.00000
+ 284 2.37818 1.00000 2.37818 1.00000
+ 285 2.44168 1.00000 2.44168 1.00000
+ 286 2.47475 1.00000 2.47475 1.00000
+ 287 2.50101 1.00000 2.50101 1.00000
+ 288 2.50119 1.00000 2.50119 1.00000
+ 289 2.54618 1.00000 2.54618 1.00000
+ 290 2.57216 1.00000 2.57216 1.00000
+ 291 2.59438 1.00000 2.59438 1.00000
+ 292 2.68837 1.00000 2.68837 1.00000
+ 293 2.71350 1.00000 2.71350 1.00000
+ 294 2.72562 1.00000 2.72562 1.00000
+ 295 2.79686 1.00000 2.79686 1.00000
+ 296 2.82253 1.00000 2.82253 1.00000
+ 297 2.84307 1.00000 2.84307 1.00000
+ 298 2.88351 1.00000 2.88351 1.00000
+ 299 2.97228 1.00000 2.97228 1.00000
+ 300 3.01935 1.00000 3.01935 1.00000
+ 301 3.03952 1.00000 3.03952 1.00000
+ 302 3.16635 1.00000 3.16635 1.00000
+ 303 3.23604 1.00000 3.23604 1.00000
+ 304 3.26172 1.00000 3.26172 1.00000
+ 305 3.37405 1.00000 3.37405 1.00000
+ 306 3.37560 1.00000 3.37560 1.00000
+ 307 3.43817 1.00000 3.43817 1.00000
+ 308 3.43993 1.00000 3.43993 1.00000
+ 309 3.50634 1.00000 3.50634 1.00000
+ 310 3.61325 1.00000 3.61325 1.00000
+ 311 3.63264 1.00000 3.63264 1.00000
+ 312 3.66769 1.00000 3.66769 1.00000
+ 313 3.73779 1.00000 3.73779 1.00000
+ 314 4.00633 1.00000 4.00633 1.00000
+ 315 4.04019 1.00000 4.04019 1.00000
+ 316 4.06887 1.00000 4.06887 1.00000
+ 317 4.11972 1.00000 4.11972 1.00000
+ 318 4.12153 1.00000 4.12153 1.00000
+ 319 4.13393 1.00000 4.13393 1.00000
+ 320 4.13727 1.00000 4.13727 1.00000
+ 321 4.14954 1.00000 4.14954 1.00000
+ 322 4.17669 1.00000 4.17669 1.00000
+ 323 4.19357 1.00000 4.19357 1.00000
+ 324 4.21459 1.00000 4.21459 1.00000
+ 325 4.22815 1.00000 4.22815 1.00000
+ 326 4.23895 1.00000 4.23895 1.00000
+ 327 4.26940 1.00000 4.26940 1.00000
+ 328 4.32142 1.00000 4.32142 1.00000
+ 329 4.34061 1.00000 4.34061 1.00000
+ 330 4.35196 1.00000 4.35196 1.00000
+ 331 4.36282 1.00000 4.36282 1.00000
+ 332 4.39605 1.00000 4.39605 1.00000
+ 333 4.40550 1.00000 4.40550 1.00000
+ 334 4.40699 1.00000 4.40699 1.00000
+ 335 4.41342 1.00000 4.41342 1.00000
+ 336 4.41955 1.00000 4.41955 1.00000
+ 337 4.43770 1.00000 4.43770 1.00000
+ 338 4.44103 1.00000 4.44103 1.00000
+ 339 4.45050 1.00000 4.45050 1.00000
+ 340 4.46684 1.00000 4.46684 1.00000
+ 341 4.49760 1.00000 4.49760 1.00000
+ 342 4.50225 1.00000 4.50225 1.00000
+ 343 4.52664 1.00000 4.52664 1.00000
+ 344 4.54200 1.00000 4.54200 1.00000
+ 345 4.55681 1.00000 4.55681 1.00000
+ 346 4.56307 1.00000 4.56307 1.00000
+ 347 4.58878 1.00000 4.58878 1.00000
+ 348 4.63976 1.00000 4.63976 1.00000
+ 349 4.65357 1.00000 4.65357 1.00000
+ 350 4.65698 1.00000 4.65698 1.00000
+ 351 4.68990 1.00000 4.68990 1.00000
+ 352 4.69255 1.00000 4.69255 1.00000
+ 353 4.73157 1.00000 4.73157 1.00000
+ 354 4.73373 1.00000 4.73373 1.00000
+ 355 4.74522 1.00000 4.74522 1.00000
+ 356 4.76029 1.00000 4.76029 1.00000
+ 357 4.76643 1.00000 4.76643 1.00000
+ 358 4.77414 1.00000 4.77414 1.00000
+ 359 4.80080 1.00000 4.80080 1.00000
+ 360 4.82015 1.00000 4.82015 1.00000
+ 361 4.84365 1.00000 4.84365 1.00000
+ 362 4.85382 1.00000 4.85382 1.00000
+ 363 4.91583 1.00000 4.91583 1.00000
+ 364 4.97416 1.00000 4.97416 1.00000
+ 365 4.97672 1.00000 4.97672 1.00000
+ 366 4.98264 1.00000 4.98264 1.00000
+ 367 4.98628 1.00000 4.98628 1.00000
+ 368 4.99883 1.00000 4.99883 1.00000
+ 369 5.00416 1.00000 5.00416 1.00000
+ 370 5.06794 1.00000 5.06794 1.00000
+ 371 5.06868 1.00000 5.06868 1.00000
+ 372 5.10708 1.00000 5.10708 1.00000
+ 373 5.19010 1.00000 5.19010 1.00000
+ 374 5.19137 1.00000 5.19137 1.00000
+ 375 5.21981 1.00000 5.21981 1.00000
+ 376 5.22508 1.00000 5.22508 1.00000
+ 377 5.29061 1.00000 5.29061 1.00000
+ 378 5.29451 1.00000 5.29451 1.00000
+ 379 5.34137 1.00000 5.34137 1.00000
+ 380 5.42472 1.00000 5.42472 1.00000
+ 381 5.44147 1.00000 5.44147 1.00000
+ 382 5.44149 1.00000 5.44149 1.00000
+ 383 5.46803 1.00000 5.46803 1.00000
+ 384 6.89197 1.00000 6.89197 1.00000
+ 385 9.36140 0.49989 9.36140 0.49989
+ 386 10.34445 0.00005 10.34445 0.00005
+ 387 10.39127 0.00003 10.39127 0.00003
+ 388 10.44301 0.00002 10.44301 0.00002
+ 389 11.81514 0.00000 11.81514 0.00000
+ 390 12.02333 0.00000 12.02333 0.00000
+ 391 12.30733 0.00000 12.30733 0.00000
+ 392 12.40126 0.00000 12.40126 0.00000
+ 393 12.41789 0.00000 12.41789 0.00000
+ 394 12.52120 0.00000 12.52120 0.00000
+ 395 12.62685 0.00000 12.62685 0.00000
+ 396 12.68613 0.00000 12.68613 0.00000
+ 397 12.69307 0.00000 12.69307 0.00000
+ 398 12.85680 0.00000 12.85680 0.00000
+ 399 13.00606 0.00000 13.00606 0.00000
+ 400 13.04342 0.00000 13.04342 0.00000
+ 401 13.27010 0.00000 13.27010 0.00000
+ 402 13.27808 0.00000 13.27808 0.00000
+ 403 13.50216 0.00000 13.50216 0.00000
+ 404 13.71230 0.00000 13.71230 0.00000
+ 405 13.72985 0.00000 13.72985 0.00000
+ 406 13.97681 0.00000 13.97681 0.00000
+ 407 14.03295 0.00000 14.03295 0.00000
+ 408 14.03574 0.00000 14.03574 0.00000
+ 409 14.07742 0.00000 14.07742 0.00000
+ 410 14.08055 0.00000 14.08055 0.00000
+ 411 14.11876 0.00000 14.11876 0.00000
+ 412 14.14423 0.00000 14.14423 0.00000
+ 413 14.35996 0.00000 14.35996 0.00000
+ 414 14.47259 0.00000 14.47259 0.00000
+ 415 14.50584 0.00000 14.50584 0.00000
+ 416 14.70479 0.00000 14.70479 0.00000
+ 417 14.72552 0.00000 14.72552 0.00000
+ 418 14.82728 0.00000 14.82728 0.00000
+ 419 14.87244 0.00000 14.87244 0.00000
+ 420 14.89963 0.00000 14.89963 0.00000
+ 421 15.02719 0.00000 15.02719 0.00000
+ 422 15.04189 0.00000 15.04189 0.00000
+ 423 15.13413 0.00000 15.13413 0.00000
+ 424 15.25115 0.00000 15.25115 0.00000
+ 425 15.28702 0.00000 15.28702 0.00000
+ 426 15.37784 0.00000 15.37784 0.00000
+ 427 15.43721 0.00000 15.43721 0.00000
+ 428 15.43764 0.00000 15.43764 0.00000
+ 429 15.46671 0.00000 15.46671 0.00000
+ 430 15.52154 0.00000 15.52154 0.00000
+ 431 15.55793 0.00000 15.55793 0.00000
+ 432 15.61073 0.00000 15.61073 0.00000
+ 433 15.69139 0.00000 15.69139 0.00000
+ 434 15.74402 0.00000 15.74402 0.00000
+ 435 15.86016 0.00000 15.86016 0.00000
+ 436 15.89801 0.00000 15.89801 0.00000
+ 437 15.96074 0.00000 15.96074 0.00000
+ 438 16.23698 0.00000 16.23698 0.00000
+ 439 16.28428 0.00000 16.28428 0.00000
+ 440 16.30636 0.00000 16.30636 0.00000
+ 441 16.34353 0.00000 16.34353 0.00000
+ 442 16.38871 0.00000 16.38871 0.00000
+ 443 16.47399 0.00000 16.47399 0.00000
+ 444 16.48143 0.00000 16.48143 0.00000
+ 445 16.51165 0.00000 16.51165 0.00000
+ 446 16.53839 0.00000 16.53839 0.00000
+ 447 16.58568 0.00000 16.58568 0.00000
+ 448 16.60569 0.00000 16.60569 0.00000
+ 449 16.71863 0.00000 16.71863 0.00000
+ 450 16.77360 0.00000 16.77360 0.00000
+ 451 16.78787 0.00000 16.78787 0.00000
+ 452 16.90244 0.00000 16.90244 0.00000
+ 453 16.95222 0.00000 16.95222 0.00000
+ 454 17.02789 0.00000 17.02789 0.00000
+ 455 17.03465 0.00000 17.03465 0.00000
+ 456 17.04627 0.00000 17.04626 0.00000
+ 457 17.10210 0.00000 17.10210 0.00000
+ 458 17.11476 0.00000 17.11476 0.00000
+ 459 17.12369 0.00000 17.12369 0.00000
+ 460 17.13776 0.00000 17.13774 0.00000
+ 461 17.18412 0.00000 17.18412 0.00000
+ 462 17.25363 0.00000 17.25363 0.00000
+ 463 17.28165 0.00000 17.28165 0.00000
+ 464 17.30762 0.00000 17.30760 0.00000
+ 465 17.33187 0.00000 17.33187 0.00000
+ 466 17.47814 0.00000 17.47813 0.00000
+
+Fermi level: 9.36135
+
+Gap: 2.469 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00474 -0.00315 -0.04850
+ 1 Mg 0.01534 0.00212 -0.02493
+ 2 Mg 0.00545 -0.01252 -0.00713
+ 3 Mg -0.01221 0.00177 -0.00678
+ 4 Mg -0.01534 -0.00212 0.02493
+ 5 Mg 0.05265 -0.01769 -0.05549
+ 6 Mg 0.00473 0.00315 0.04850
+ 7 Mg -0.00499 0.00659 0.00337
+ 8 Mg 0.06780 0.03805 -0.01100
+ 9 Mg 0.01221 -0.00177 0.00678
+ 10 Mg 0.00277 0.00259 -0.01135
+ 11 Mg -0.00545 0.01252 0.00713
+ 12 Mg 0.01182 -0.00233 0.01601
+ 13 Mg 0.01144 -0.00019 0.00351
+ 14 Mg 0.02820 -0.01457 0.04663
+ 15 Mg 0.01276 0.03079 0.03642
+ 16 Mg -0.00362 -0.00805 0.00138
+ 17 Mg 0.03700 0.00861 0.03069
+ 18 Mg 0.01041 -0.00797 0.01642
+ 19 Mg -0.01597 -0.03134 -0.03465
+ 20 Mg 0.01719 -0.00365 0.03002
+ 21 Mg 0.00874 0.00110 0.02808
+ 22 Mg -0.00793 0.00298 -0.01815
+ 23 Mg 0.00546 0.01436 0.00111
+ 24 Mg 0.01282 0.02249 0.03011
+ 25 Mg -0.01861 -0.00277 -0.02263
+ 26 Mg 0.02885 0.00535 0.00054
+ 27 Mg 0.01597 0.03134 0.03465
+ 28 Mg -0.01041 0.00797 -0.01642
+ 29 Mg 0.00362 0.00805 -0.00138
+ 30 Mg -0.01276 -0.03079 -0.03642
+ 31 Mg -0.02820 0.01457 -0.04663
+ 32 Mg -0.00005 -0.00384 0.01354
+ 33 Mg 0.01861 0.00277 0.02263
+ 34 Mg -0.01282 -0.02249 -0.03011
+ 35 Mg 0.00793 -0.00298 0.01815
+ 36 Mg -0.00874 -0.00110 -0.02808
+ 37 Mg -0.01719 0.00365 -0.03002
+ 38 Mg -0.06780 -0.03805 0.01100
+ 39 Mg 0.00499 -0.00659 -0.00337
+ 40 Mg -0.02885 -0.00535 -0.00054
+ 41 Mg -0.05265 0.01769 0.05549
+ 42 Mg -0.01144 0.00019 -0.00350
+ 43 Mg -0.01182 0.00233 -0.01601
+ 44 Mg 0.00005 0.00384 -0.01354
+ 45 Mg -0.00277 -0.00259 0.01135
+ 46 Mg -0.03700 -0.00861 -0.03069
+ 47 Mg -0.00546 -0.01436 -0.00111
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.00663 0.01526 0.02434
+ 50 O -0.01050 0.03585 0.01687
+ 51 O 0.01938 -0.00547 0.03435
+ 52 O 0.01778 -0.00335 0.01967
+ 53 O -0.03758 -0.00635 0.02075
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.02782 -0.00994 -0.02577
+ 56 O -0.01778 0.00335 -0.01967
+ 57 O -0.02301 -0.01512 -0.00851
+ 58 O 0.04224 0.00714 -0.02332
+ 59 O -0.00000 0.00000 -0.00000
+ 60 O 0.03273 0.02017 -0.00766
+ 61 O 0.01050 -0.03585 -0.01687
+ 62 O -0.00829 0.00983 0.02579
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.00663 -0.01526 -0.02434
+ 65 O -0.05938 -0.01004 0.03278
+ 66 O -0.03273 -0.02017 0.00766
+ 67 O 0.01183 -0.02579 0.01354
+ 68 O 0.00945 -0.00362 0.02645
+ 69 O -0.01938 0.00547 -0.03435
+ 70 O -0.00197 -0.00033 0.00109
+ 71 O -0.02782 0.00994 0.02577
+ 72 O -0.00708 0.00593 -0.01101
+ 73 O -0.01809 0.00215 -0.02167
+ 74 O 0.03758 0.00635 -0.02075
+ 75 O -0.01960 -0.01969 -0.00986
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.00825 0.00496 -0.02493
+ 78 O 0.01809 -0.00215 0.02167
+ 79 O 0.00708 -0.00593 0.01101
+ 80 O -0.04224 -0.00714 0.02332
+ 81 O -0.02014 0.00534 -0.03393
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.01013 -0.03934 -0.00548
+ 84 O -0.00945 0.00362 -0.02645
+ 85 O -0.01183 0.02579 -0.01354
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.05938 0.01004 -0.03278
+ 88 O 0.01013 0.03934 0.00548
+ 89 O 0.00829 -0.00983 -0.02579
+ 90 O -0.00000 0.00000 -0.00000
+ 91 O 0.00197 0.00033 -0.00109
+ 92 O 0.00825 -0.00496 0.02493
+ 93 O 0.02301 0.01512 0.00851
+ 94 O 0.01960 0.01969 0.00986
+ 95 O 0.02014 -0.00534 0.03393
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.276135 0.133281 7.786194 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.572699 -2.172988 7.111126 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.183771 5.256971 7.785155 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.411156 2.911847 7.063511 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.853974 0.139365 7.832892 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.667823 0.583058 6.339767 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.557409 -2.166905 7.157824 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.002969 -1.726674 5.717861 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.498455 -1.287287 4.262469 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.026294 5.222645 7.880507 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.609847 5.659243 6.446778 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.746321 2.877522 7.158862 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.834766 3.350486 5.673712 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.822594 3.768369 4.273929 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.468616 0.525526 6.444037 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.892646 0.963807 4.989617 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.736665 1.432623 3.544740 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.197947 -1.720572 5.700108 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580057 -1.323371 4.268374 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003652 -0.813540 2.821843 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570629 5.671478 6.393023 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.127900 6.220124 5.263095 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.547434 6.536451 3.546846 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325356 3.313458 5.735099 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.859054 3.520457 4.445447 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.126392 4.026496 2.782746 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.023928 1.013247 4.978806 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.441102 1.394575 3.582735 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857394 1.904406 2.136205 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.174115 -0.851587 2.859839 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.544804 -0.382772 1.414962 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.031165 0.055509 -0.039458 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.214645 6.108526 4.987234 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845117 6.722656 3.621833 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.140329 7.228695 1.959131 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.266160 4.212700 2.857733 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.846625 4.529027 1.141484 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.851904 5.077673 0.011556 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.935906 1.868323 2.142110 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.440420 2.307710 0.686718 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.725874 -0.432211 1.425773 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.105274 -0.002023 0.064812 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.208483 6.980782 2.130649 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.553492 7.398665 0.730867 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.816433 4.640626 1.417345 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.328573 5.089908 -0.042199 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.551855 2.301607 0.704471 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705721 7.435693 0.669480 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303448 -0.206601 4.632185 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.480638 7.762124 3.925659 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.412667 4.940981 4.627682 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.077834 2.611154 3.939697 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.788073 -0.133209 4.586174 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.829187 7.687367 3.888988 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.953243 8.137997 2.464882 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.255656 8.535565 1.124757 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.654380 4.949676 4.590007 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.032847 2.636661 3.904038 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.550439 2.987028 2.478920 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.079326 3.500968 1.075248 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865997 0.787636 1.772394 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.830454 1.154557 0.380347 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.685878 8.112491 2.500540 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.946232 8.723040 0.956849 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.679204 6.396149 8.142837 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.693942 5.808170 1.776897 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014405 6.245937 0.356436 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.547912 3.061784 2.515591 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.007100 3.504621 1.085928 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.593313 1.298461 8.237833 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.225524 0.714244 1.818405 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.700978 1.221534 0.355289 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.498864 6.371269 8.234994 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.281588 6.836032 6.706184 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.711625 7.244530 5.318650 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.373105 5.799476 1.814572 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.845742 6.237455 0.374858 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.479829 1.291603 8.016154 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.195697 1.738344 6.801181 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.664957 2.026111 5.447730 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.393004 -0.573522 6.024232 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.957622 6.842890 6.927864 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.360601 7.248183 5.329331 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295679 4.503214 6.048143 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.061413 1.763224 6.709024 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.536931 2.213586 5.279822 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.736472 -0.640499 6.049290 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.872984 4.511696 6.029720 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:06:49 69.460264 -4.02 +0.0000
+iter: 2 18:06:54 69.460186 -5.05 -3.84 +0.0000
+iter: 3 18:06:59 69.460216c -6.07 -3.85 -0.0000
+iter: 4 18:07:03 69.460397c -5.96 -3.87 -0.0000
+iter: 5 18:07:08 69.460394c -6.26 -4.21c -0.0000
+iter: 6 18:07:12 69.460418c -6.82 -4.42c -0.0000
+iter: 7 18:07:17 69.460417c -8.08c -4.80c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.663187, -7.148834, -3.390186) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.288850
+Potential: +1762.571662
+External: +0.000000
+XC: -507.832440
+Entropy (-ST): -0.138879
+Local: +10.079485
+SIC: +0.000000
+--------------------------
+Free energy: +69.390977
+Extrapolated: +69.460417
+
+Spin contamination: 0.000003 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74675 1.00000 -68.74675 1.00000
+ 1 -67.26458 1.00000 -67.26458 1.00000
+ 2 -67.26445 1.00000 -67.26445 1.00000
+ 3 -67.26419 1.00000 -67.26419 1.00000
+ 4 -67.26352 1.00000 -67.26352 1.00000
+ 5 -67.24523 1.00000 -67.24523 1.00000
+ 6 -67.24500 1.00000 -67.24500 1.00000
+ 7 -66.76413 1.00000 -66.76413 1.00000
+ 8 -66.76320 1.00000 -66.76320 1.00000
+ 9 -66.76272 1.00000 -66.76272 1.00000
+ 10 -66.76241 1.00000 -66.76241 1.00000
+ 11 -66.73285 1.00000 -66.73285 1.00000
+ 12 -66.73150 1.00000 -66.73150 1.00000
+ 13 -66.73051 1.00000 -66.73051 1.00000
+ 14 -66.72977 1.00000 -66.72977 1.00000
+ 15 -66.72751 1.00000 -66.72751 1.00000
+ 16 -66.72741 1.00000 -66.72741 1.00000
+ 17 -66.72698 1.00000 -66.72698 1.00000
+ 18 -66.72686 1.00000 -66.72686 1.00000
+ 19 -66.69825 1.00000 -66.69825 1.00000
+ 20 -66.69752 1.00000 -66.69752 1.00000
+ 21 -66.69569 1.00000 -66.69569 1.00000
+ 22 -66.69555 1.00000 -66.69555 1.00000
+ 23 -66.68758 1.00000 -66.68758 1.00000
+ 24 -66.68622 1.00000 -66.68622 1.00000
+ 25 -66.68576 1.00000 -66.68576 1.00000
+ 26 -66.68563 1.00000 -66.68563 1.00000
+ 27 -66.68560 1.00000 -66.68560 1.00000
+ 28 -66.68462 1.00000 -66.68462 1.00000
+ 29 -66.68432 1.00000 -66.68432 1.00000
+ 30 -66.68407 1.00000 -66.68407 1.00000
+ 31 -66.64559 1.00000 -66.64559 1.00000
+ 32 -66.64399 1.00000 -66.64399 1.00000
+ 33 -66.64370 1.00000 -66.64370 1.00000
+ 34 -66.64248 1.00000 -66.64248 1.00000
+ 35 -66.58775 1.00000 -66.58775 1.00000
+ 36 -66.58727 1.00000 -66.58727 1.00000
+ 37 -66.58690 1.00000 -66.58690 1.00000
+ 38 -66.58685 1.00000 -66.58685 1.00000
+ 39 -66.56132 1.00000 -66.56132 1.00000
+ 40 -66.56110 1.00000 -66.56110 1.00000
+ 41 -66.52278 1.00000 -66.52278 1.00000
+ 42 -66.52252 1.00000 -66.52252 1.00000
+ 43 -66.49886 1.00000 -66.49886 1.00000
+ 44 -66.49817 1.00000 -66.49817 1.00000
+ 45 -66.49655 1.00000 -66.49655 1.00000
+ 46 -66.49638 1.00000 -66.49638 1.00000
+ 47 -66.48265 1.00000 -66.48265 1.00000
+ 48 -66.48260 1.00000 -66.48260 1.00000
+ 49 -35.49817 1.00000 -35.49817 1.00000
+ 50 -35.49535 1.00000 -35.49535 1.00000
+ 51 -35.49346 1.00000 -35.49346 1.00000
+ 52 -34.06219 1.00000 -34.06219 1.00000
+ 53 -34.05884 1.00000 -34.05884 1.00000
+ 54 -34.05422 1.00000 -34.05422 1.00000
+ 55 -34.05368 1.00000 -34.05368 1.00000
+ 56 -34.04300 1.00000 -34.04300 1.00000
+ 57 -34.03712 1.00000 -34.03712 1.00000
+ 58 -33.97586 1.00000 -33.97586 1.00000
+ 59 -33.97533 1.00000 -33.97533 1.00000
+ 60 -33.97491 1.00000 -33.97491 1.00000
+ 61 -33.97441 1.00000 -33.97441 1.00000
+ 62 -33.97397 1.00000 -33.97397 1.00000
+ 63 -33.96998 1.00000 -33.96998 1.00000
+ 64 -33.96984 1.00000 -33.96984 1.00000
+ 65 -33.96640 1.00000 -33.96640 1.00000
+ 66 -33.95507 1.00000 -33.95507 1.00000
+ 67 -33.95450 1.00000 -33.95450 1.00000
+ 68 -33.95019 1.00000 -33.95019 1.00000
+ 69 -33.95007 1.00000 -33.95007 1.00000
+ 70 -33.53585 1.00000 -33.53585 1.00000
+ 71 -33.52739 1.00000 -33.52739 1.00000
+ 72 -33.52562 1.00000 -33.52562 1.00000
+ 73 -33.52079 1.00000 -33.52079 1.00000
+ 74 -33.51917 1.00000 -33.51917 1.00000
+ 75 -33.51425 1.00000 -33.51425 1.00000
+ 76 -33.50582 1.00000 -33.50582 1.00000
+ 77 -33.50558 1.00000 -33.50558 1.00000
+ 78 -33.50476 1.00000 -33.50476 1.00000
+ 79 -33.49602 1.00000 -33.49602 1.00000
+ 80 -33.49543 1.00000 -33.49543 1.00000
+ 81 -33.49435 1.00000 -33.49435 1.00000
+ 82 -33.49411 1.00000 -33.49411 1.00000
+ 83 -33.49280 1.00000 -33.49280 1.00000
+ 84 -33.48800 1.00000 -33.48800 1.00000
+ 85 -33.48728 1.00000 -33.48728 1.00000
+ 86 -33.48266 1.00000 -33.48266 1.00000
+ 87 -33.48019 1.00000 -33.48019 1.00000
+ 88 -33.47801 1.00000 -33.47801 1.00000
+ 89 -33.47701 1.00000 -33.47701 1.00000
+ 90 -33.47583 1.00000 -33.47583 1.00000
+ 91 -33.47403 1.00000 -33.47403 1.00000
+ 92 -33.47330 1.00000 -33.47330 1.00000
+ 93 -33.47079 1.00000 -33.47079 1.00000
+ 94 -33.46753 1.00000 -33.46753 1.00000
+ 95 -33.46734 1.00000 -33.46734 1.00000
+ 96 -33.46155 1.00000 -33.46155 1.00000
+ 97 -33.46125 1.00000 -33.46125 1.00000
+ 98 -33.45967 1.00000 -33.45967 1.00000
+ 99 -33.45950 1.00000 -33.45950 1.00000
+ 100 -33.45747 1.00000 -33.45747 1.00000
+ 101 -33.45603 1.00000 -33.45603 1.00000
+ 102 -33.45484 1.00000 -33.45484 1.00000
+ 103 -33.45328 1.00000 -33.45328 1.00000
+ 104 -33.45229 1.00000 -33.45229 1.00000
+ 105 -33.45206 1.00000 -33.45206 1.00000
+ 106 -33.44983 1.00000 -33.44983 1.00000
+ 107 -33.44734 1.00000 -33.44734 1.00000
+ 108 -33.44636 1.00000 -33.44636 1.00000
+ 109 -33.44615 1.00000 -33.44615 1.00000
+ 110 -33.44455 1.00000 -33.44455 1.00000
+ 111 -33.44428 1.00000 -33.44428 1.00000
+ 112 -33.44360 1.00000 -33.44360 1.00000
+ 113 -33.44257 1.00000 -33.44257 1.00000
+ 114 -33.44256 1.00000 -33.44256 1.00000
+ 115 -33.44091 1.00000 -33.44091 1.00000
+ 116 -33.43838 1.00000 -33.43838 1.00000
+ 117 -33.43711 1.00000 -33.43711 1.00000
+ 118 -33.43681 1.00000 -33.43681 1.00000
+ 119 -33.43376 1.00000 -33.43376 1.00000
+ 120 -33.43102 1.00000 -33.43102 1.00000
+ 121 -33.42890 1.00000 -33.42890 1.00000
+ 122 -33.42684 1.00000 -33.42684 1.00000
+ 123 -33.42546 1.00000 -33.42546 1.00000
+ 124 -33.42442 1.00000 -33.42442 1.00000
+ 125 -33.42441 1.00000 -33.42441 1.00000
+ 126 -33.41849 1.00000 -33.41849 1.00000
+ 127 -33.41728 1.00000 -33.41728 1.00000
+ 128 -33.41365 1.00000 -33.41365 1.00000
+ 129 -33.41364 1.00000 -33.41364 1.00000
+ 130 -33.41195 1.00000 -33.41195 1.00000
+ 131 -33.40885 1.00000 -33.40885 1.00000
+ 132 -33.40707 1.00000 -33.40707 1.00000
+ 133 -33.40626 1.00000 -33.40626 1.00000
+ 134 -33.40512 1.00000 -33.40512 1.00000
+ 135 -33.40423 1.00000 -33.40423 1.00000
+ 136 -33.40380 1.00000 -33.40380 1.00000
+ 137 -33.40348 1.00000 -33.40348 1.00000
+ 138 -33.40310 1.00000 -33.40310 1.00000
+ 139 -33.40272 1.00000 -33.40272 1.00000
+ 140 -33.40130 1.00000 -33.40130 1.00000
+ 141 -33.39755 1.00000 -33.39755 1.00000
+ 142 -33.39405 1.00000 -33.39405 1.00000
+ 143 -33.39213 1.00000 -33.39213 1.00000
+ 144 -33.38776 1.00000 -33.38776 1.00000
+ 145 -33.38722 1.00000 -33.38722 1.00000
+ 146 -33.38557 1.00000 -33.38557 1.00000
+ 147 -33.38183 1.00000 -33.38183 1.00000
+ 148 -33.37637 1.00000 -33.37637 1.00000
+ 149 -33.37097 1.00000 -33.37097 1.00000
+ 150 -33.36812 1.00000 -33.36812 1.00000
+ 151 -33.36625 1.00000 -33.36625 1.00000
+ 152 -33.35343 1.00000 -33.35343 1.00000
+ 153 -33.34804 1.00000 -33.34804 1.00000
+ 154 -33.32463 1.00000 -33.32463 1.00000
+ 155 -33.32446 1.00000 -33.32446 1.00000
+ 156 -33.32373 1.00000 -33.32373 1.00000
+ 157 -33.32369 1.00000 -33.32369 1.00000
+ 158 -33.32238 1.00000 -33.32238 1.00000
+ 159 -33.32232 1.00000 -33.32232 1.00000
+ 160 -33.32214 1.00000 -33.32214 1.00000
+ 161 -33.32084 1.00000 -33.32084 1.00000
+ 162 -33.31872 1.00000 -33.31872 1.00000
+ 163 -33.31823 1.00000 -33.31823 1.00000
+ 164 -33.31766 1.00000 -33.31766 1.00000
+ 165 -33.31729 1.00000 -33.31729 1.00000
+ 166 -33.29960 1.00000 -33.29960 1.00000
+ 167 -33.29909 1.00000 -33.29909 1.00000
+ 168 -33.29719 1.00000 -33.29719 1.00000
+ 169 -33.29589 1.00000 -33.29589 1.00000
+ 170 -33.29337 1.00000 -33.29337 1.00000
+ 171 -33.29299 1.00000 -33.29299 1.00000
+ 172 -33.26212 1.00000 -33.26212 1.00000
+ 173 -33.26125 1.00000 -33.26125 1.00000
+ 174 -33.25831 1.00000 -33.25831 1.00000
+ 175 -33.25771 1.00000 -33.25771 1.00000
+ 176 -33.25570 1.00000 -33.25570 1.00000
+ 177 -33.25385 1.00000 -33.25385 1.00000
+ 178 -33.24898 1.00000 -33.24898 1.00000
+ 179 -33.24701 1.00000 -33.24701 1.00000
+ 180 -33.23565 1.00000 -33.23565 1.00000
+ 181 -33.23561 1.00000 -33.23561 1.00000
+ 182 -33.23473 1.00000 -33.23473 1.00000
+ 183 -33.23432 1.00000 -33.23432 1.00000
+ 184 -33.22842 1.00000 -33.22842 1.00000
+ 185 -33.22696 1.00000 -33.22696 1.00000
+ 186 -33.22536 1.00000 -33.22536 1.00000
+ 187 -33.22448 1.00000 -33.22448 1.00000
+ 188 -33.22446 1.00000 -33.22446 1.00000
+ 189 -33.22425 1.00000 -33.22425 1.00000
+ 190 -33.21920 1.00000 -33.21920 1.00000
+ 191 -33.21909 1.00000 -33.21909 1.00000
+ 192 -33.21408 1.00000 -33.21408 1.00000
+ 193 -33.21388 1.00000 -33.21388 1.00000
+ 194 -33.20982 1.00000 -33.20982 1.00000
+ 195 -33.20916 1.00000 -33.20916 1.00000
+ 196 -14.35900 1.00000 -14.35900 1.00000
+ 197 -13.93491 1.00000 -13.93491 1.00000
+ 198 -13.88297 1.00000 -13.88297 1.00000
+ 199 -13.86576 1.00000 -13.86576 1.00000
+ 200 -13.84792 1.00000 -13.84792 1.00000
+ 201 -13.84340 1.00000 -13.84340 1.00000
+ 202 -13.82166 1.00000 -13.82166 1.00000
+ 203 -13.75524 1.00000 -13.75524 1.00000
+ 204 -13.74758 1.00000 -13.74758 1.00000
+ 205 -13.72279 1.00000 -13.72279 1.00000
+ 206 -13.68890 1.00000 -13.68890 1.00000
+ 207 -13.68028 1.00000 -13.68028 1.00000
+ 208 -13.60573 1.00000 -13.60573 1.00000
+ 209 -13.59146 1.00000 -13.59146 1.00000
+ 210 -13.54330 1.00000 -13.54330 1.00000
+ 211 -13.52036 1.00000 -13.52036 1.00000
+ 212 -13.49994 1.00000 -13.49994 1.00000
+ 213 -13.44548 1.00000 -13.44548 1.00000
+ 214 -13.41149 1.00000 -13.41149 1.00000
+ 215 -13.37263 1.00000 -13.37263 1.00000
+ 216 -13.35719 1.00000 -13.35719 1.00000
+ 217 -13.34668 1.00000 -13.34668 1.00000
+ 218 -13.34062 1.00000 -13.34062 1.00000
+ 219 -13.32854 1.00000 -13.32854 1.00000
+ 220 -13.31750 1.00000 -13.31750 1.00000
+ 221 -13.30905 1.00000 -13.30905 1.00000
+ 222 -13.30190 1.00000 -13.30190 1.00000
+ 223 -13.28359 1.00000 -13.28359 1.00000
+ 224 -13.26730 1.00000 -13.26730 1.00000
+ 225 -13.23594 1.00000 -13.23594 1.00000
+ 226 -13.21876 1.00000 -13.21876 1.00000
+ 227 -13.21724 1.00000 -13.21724 1.00000
+ 228 -13.20286 1.00000 -13.20286 1.00000
+ 229 -13.20004 1.00000 -13.20004 1.00000
+ 230 -13.18745 1.00000 -13.18745 1.00000
+ 231 -13.16636 1.00000 -13.16636 1.00000
+ 232 -13.15224 1.00000 -13.15224 1.00000
+ 233 -13.13751 1.00000 -13.13751 1.00000
+ 234 -13.12877 1.00000 -13.12877 1.00000
+ 235 -13.12738 1.00000 -13.12738 1.00000
+ 236 -13.10862 1.00000 -13.10862 1.00000
+ 237 -13.10408 1.00000 -13.10408 1.00000
+ 238 -13.10318 1.00000 -13.10318 1.00000
+ 239 -13.06839 1.00000 -13.06839 1.00000
+ 240 -13.05642 1.00000 -13.05642 1.00000
+ 241 -13.04471 1.00000 -13.04471 1.00000
+ 242 -13.00663 1.00000 -13.00663 1.00000
+ 243 0.42629 1.00000 0.42629 1.00000
+ 244 0.43768 1.00000 0.43768 1.00000
+ 245 0.44137 1.00000 0.44137 1.00000
+ 246 0.51337 1.00000 0.51337 1.00000
+ 247 0.91971 1.00000 0.91971 1.00000
+ 248 0.92342 1.00000 0.92342 1.00000
+ 249 0.92515 1.00000 0.92515 1.00000
+ 250 0.94978 1.00000 0.94978 1.00000
+ 251 1.23873 1.00000 1.23873 1.00000
+ 252 1.26546 1.00000 1.26546 1.00000
+ 253 1.35306 1.00000 1.35306 1.00000
+ 254 1.40252 1.00000 1.40252 1.00000
+ 255 1.40427 1.00000 1.40427 1.00000
+ 256 1.47654 1.00000 1.47654 1.00000
+ 257 1.49729 1.00000 1.49729 1.00000
+ 258 1.50298 1.00000 1.50298 1.00000
+ 259 1.53319 1.00000 1.53319 1.00000
+ 260 1.58160 1.00000 1.58160 1.00000
+ 261 1.59091 1.00000 1.59091 1.00000
+ 262 1.59449 1.00000 1.59449 1.00000
+ 263 1.60948 1.00000 1.60948 1.00000
+ 264 1.64226 1.00000 1.64226 1.00000
+ 265 1.65097 1.00000 1.65097 1.00000
+ 266 1.65337 1.00000 1.65337 1.00000
+ 267 1.67907 1.00000 1.67907 1.00000
+ 268 1.68585 1.00000 1.68585 1.00000
+ 269 1.72466 1.00000 1.72466 1.00000
+ 270 1.76635 1.00000 1.76635 1.00000
+ 271 1.79963 1.00000 1.79963 1.00000
+ 272 1.83550 1.00000 1.83550 1.00000
+ 273 1.85476 1.00000 1.85476 1.00000
+ 274 1.86385 1.00000 1.86385 1.00000
+ 275 1.86970 1.00000 1.86970 1.00000
+ 276 1.97340 1.00000 1.97340 1.00000
+ 277 2.05929 1.00000 2.05929 1.00000
+ 278 2.10254 1.00000 2.10254 1.00000
+ 279 2.13784 1.00000 2.13784 1.00000
+ 280 2.18079 1.00000 2.18079 1.00000
+ 281 2.19377 1.00000 2.19377 1.00000
+ 282 2.25362 1.00000 2.25362 1.00000
+ 283 2.29974 1.00000 2.29974 1.00000
+ 284 2.38034 1.00000 2.38034 1.00000
+ 285 2.44004 1.00000 2.44004 1.00000
+ 286 2.47747 1.00000 2.47747 1.00000
+ 287 2.49977 1.00000 2.49977 1.00000
+ 288 2.50035 1.00000 2.50035 1.00000
+ 289 2.54587 1.00000 2.54587 1.00000
+ 290 2.57145 1.00000 2.57145 1.00000
+ 291 2.59388 1.00000 2.59388 1.00000
+ 292 2.68840 1.00000 2.68840 1.00000
+ 293 2.71332 1.00000 2.71332 1.00000
+ 294 2.72545 1.00000 2.72545 1.00000
+ 295 2.79788 1.00000 2.79788 1.00000
+ 296 2.82242 1.00000 2.82242 1.00000
+ 297 2.84348 1.00000 2.84348 1.00000
+ 298 2.88376 1.00000 2.88376 1.00000
+ 299 2.97406 1.00000 2.97406 1.00000
+ 300 3.01851 1.00000 3.01851 1.00000
+ 301 3.03955 1.00000 3.03955 1.00000
+ 302 3.16766 1.00000 3.16766 1.00000
+ 303 3.23908 1.00000 3.23908 1.00000
+ 304 3.26048 1.00000 3.26048 1.00000
+ 305 3.37276 1.00000 3.37276 1.00000
+ 306 3.37533 1.00000 3.37533 1.00000
+ 307 3.43930 1.00000 3.43930 1.00000
+ 308 3.44076 1.00000 3.44076 1.00000
+ 309 3.51032 1.00000 3.51032 1.00000
+ 310 3.61182 1.00000 3.61182 1.00000
+ 311 3.63141 1.00000 3.63141 1.00000
+ 312 3.66775 1.00000 3.66775 1.00000
+ 313 3.73848 1.00000 3.73848 1.00000
+ 314 4.00181 1.00000 4.00181 1.00000
+ 315 4.03593 1.00000 4.03593 1.00000
+ 316 4.06775 1.00000 4.06775 1.00000
+ 317 4.11906 1.00000 4.11906 1.00000
+ 318 4.12193 1.00000 4.12193 1.00000
+ 319 4.13225 1.00000 4.13225 1.00000
+ 320 4.13622 1.00000 4.13622 1.00000
+ 321 4.14959 1.00000 4.14959 1.00000
+ 322 4.17246 1.00000 4.17246 1.00000
+ 323 4.19359 1.00000 4.19359 1.00000
+ 324 4.21738 1.00000 4.21738 1.00000
+ 325 4.23041 1.00000 4.23041 1.00000
+ 326 4.23638 1.00000 4.23638 1.00000
+ 327 4.26842 1.00000 4.26842 1.00000
+ 328 4.32130 1.00000 4.32130 1.00000
+ 329 4.34028 1.00000 4.34028 1.00000
+ 330 4.35317 1.00000 4.35317 1.00000
+ 331 4.36201 1.00000 4.36201 1.00000
+ 332 4.39526 1.00000 4.39526 1.00000
+ 333 4.40585 1.00000 4.40585 1.00000
+ 334 4.40736 1.00000 4.40736 1.00000
+ 335 4.41751 1.00000 4.41751 1.00000
+ 336 4.41974 1.00000 4.41974 1.00000
+ 337 4.43894 1.00000 4.43894 1.00000
+ 338 4.44266 1.00000 4.44266 1.00000
+ 339 4.45196 1.00000 4.45196 1.00000
+ 340 4.46924 1.00000 4.46924 1.00000
+ 341 4.49760 1.00000 4.49760 1.00000
+ 342 4.49948 1.00000 4.49948 1.00000
+ 343 4.52801 1.00000 4.52801 1.00000
+ 344 4.54261 1.00000 4.54261 1.00000
+ 345 4.55507 1.00000 4.55507 1.00000
+ 346 4.56285 1.00000 4.56285 1.00000
+ 347 4.58781 1.00000 4.58781 1.00000
+ 348 4.63749 1.00000 4.63749 1.00000
+ 349 4.65353 1.00000 4.65353 1.00000
+ 350 4.65797 1.00000 4.65797 1.00000
+ 351 4.69065 1.00000 4.69065 1.00000
+ 352 4.69179 1.00000 4.69179 1.00000
+ 353 4.73232 1.00000 4.73232 1.00000
+ 354 4.73259 1.00000 4.73259 1.00000
+ 355 4.74578 1.00000 4.74578 1.00000
+ 356 4.75988 1.00000 4.75988 1.00000
+ 357 4.76639 1.00000 4.76639 1.00000
+ 358 4.77377 1.00000 4.77377 1.00000
+ 359 4.80154 1.00000 4.80154 1.00000
+ 360 4.82294 1.00000 4.82294 1.00000
+ 361 4.84516 1.00000 4.84516 1.00000
+ 362 4.85475 1.00000 4.85475 1.00000
+ 363 4.91646 1.00000 4.91646 1.00000
+ 364 4.97290 1.00000 4.97290 1.00000
+ 365 4.97587 1.00000 4.97587 1.00000
+ 366 4.98355 1.00000 4.98355 1.00000
+ 367 4.98712 1.00000 4.98712 1.00000
+ 368 4.99951 1.00000 4.99951 1.00000
+ 369 5.00538 1.00000 5.00538 1.00000
+ 370 5.06795 1.00000 5.06795 1.00000
+ 371 5.07064 1.00000 5.07064 1.00000
+ 372 5.10618 1.00000 5.10618 1.00000
+ 373 5.18993 1.00000 5.18993 1.00000
+ 374 5.19187 1.00000 5.19187 1.00000
+ 375 5.22222 1.00000 5.22222 1.00000
+ 376 5.22689 1.00000 5.22689 1.00000
+ 377 5.29066 1.00000 5.29066 1.00000
+ 378 5.29475 1.00000 5.29475 1.00000
+ 379 5.34131 1.00000 5.34131 1.00000
+ 380 5.42538 1.00000 5.42538 1.00000
+ 381 5.44034 1.00000 5.44034 1.00000
+ 382 5.44286 1.00000 5.44286 1.00000
+ 383 5.46911 1.00000 5.46911 1.00000
+ 384 6.89027 1.00000 6.89027 1.00000
+ 385 9.35920 0.49989 9.35920 0.49989
+ 386 10.33659 0.00006 10.33659 0.00006
+ 387 10.38254 0.00004 10.38254 0.00004
+ 388 10.44317 0.00002 10.44317 0.00002
+ 389 11.81545 0.00000 11.81545 0.00000
+ 390 12.02139 0.00000 12.02139 0.00000
+ 391 12.30416 0.00000 12.30416 0.00000
+ 392 12.40035 0.00000 12.40035 0.00000
+ 393 12.41614 0.00000 12.41614 0.00000
+ 394 12.52227 0.00000 12.52227 0.00000
+ 395 12.62774 0.00000 12.62774 0.00000
+ 396 12.68740 0.00000 12.68740 0.00000
+ 397 12.68966 0.00000 12.68966 0.00000
+ 398 12.85220 0.00000 12.85220 0.00000
+ 399 13.00398 0.00000 13.00398 0.00000
+ 400 13.03933 0.00000 13.03933 0.00000
+ 401 13.26732 0.00000 13.26732 0.00000
+ 402 13.27461 0.00000 13.27461 0.00000
+ 403 13.49843 0.00000 13.49843 0.00000
+ 404 13.71241 0.00000 13.71241 0.00000
+ 405 13.72115 0.00000 13.72115 0.00000
+ 406 13.97400 0.00000 13.97400 0.00000
+ 407 14.03169 0.00000 14.03169 0.00000
+ 408 14.03403 0.00000 14.03403 0.00000
+ 409 14.07351 0.00000 14.07351 0.00000
+ 410 14.08200 0.00000 14.08200 0.00000
+ 411 14.11739 0.00000 14.11739 0.00000
+ 412 14.14378 0.00000 14.14378 0.00000
+ 413 14.35856 0.00000 14.35856 0.00000
+ 414 14.46411 0.00000 14.46411 0.00000
+ 415 14.50517 0.00000 14.50517 0.00000
+ 416 14.70331 0.00000 14.70331 0.00000
+ 417 14.72444 0.00000 14.72444 0.00000
+ 418 14.82672 0.00000 14.82672 0.00000
+ 419 14.86825 0.00000 14.86825 0.00000
+ 420 14.90151 0.00000 14.90151 0.00000
+ 421 15.02182 0.00000 15.02182 0.00000
+ 422 15.03576 0.00000 15.03576 0.00000
+ 423 15.13276 0.00000 15.13276 0.00000
+ 424 15.25150 0.00000 15.25150 0.00000
+ 425 15.29160 0.00000 15.29160 0.00000
+ 426 15.37863 0.00000 15.37863 0.00000
+ 427 15.43827 0.00000 15.43827 0.00000
+ 428 15.43903 0.00000 15.43903 0.00000
+ 429 15.46561 0.00000 15.46561 0.00000
+ 430 15.52480 0.00000 15.52480 0.00000
+ 431 15.55226 0.00000 15.55226 0.00000
+ 432 15.61058 0.00000 15.61058 0.00000
+ 433 15.68959 0.00000 15.68959 0.00000
+ 434 15.74364 0.00000 15.74364 0.00000
+ 435 15.85512 0.00000 15.85512 0.00000
+ 436 15.90177 0.00000 15.90177 0.00000
+ 437 15.95938 0.00000 15.95938 0.00000
+ 438 16.23940 0.00000 16.23940 0.00000
+ 439 16.28238 0.00000 16.28238 0.00000
+ 440 16.30670 0.00000 16.30670 0.00000
+ 441 16.34190 0.00000 16.34190 0.00000
+ 442 16.38329 0.00000 16.38329 0.00000
+ 443 16.47340 0.00000 16.47340 0.00000
+ 444 16.48731 0.00000 16.48731 0.00000
+ 445 16.50933 0.00000 16.50933 0.00000
+ 446 16.54030 0.00000 16.54030 0.00000
+ 447 16.58516 0.00000 16.58516 0.00000
+ 448 16.60581 0.00000 16.60581 0.00000
+ 449 16.71437 0.00000 16.71437 0.00000
+ 450 16.77307 0.00000 16.77307 0.00000
+ 451 16.78766 0.00000 16.78766 0.00000
+ 452 16.90012 0.00000 16.90012 0.00000
+ 453 16.95490 0.00000 16.95490 0.00000
+ 454 17.02474 0.00000 17.02474 0.00000
+ 455 17.03568 0.00000 17.03568 0.00000
+ 456 17.04240 0.00000 17.04240 0.00000
+ 457 17.10039 0.00000 17.10039 0.00000
+ 458 17.11905 0.00000 17.11905 0.00000
+ 459 17.12723 0.00000 17.12723 0.00000
+ 460 17.13994 0.00000 17.13994 0.00000
+ 461 17.17973 0.00000 17.17973 0.00000
+ 462 17.25686 0.00000 17.25686 0.00000
+ 463 17.28375 0.00000 17.28375 0.00000
+ 464 17.30590 0.00000 17.30589 0.00000
+ 465 17.33806 0.00000 17.33806 0.00000
+ 466 17.48241 0.00000 17.48241 0.00000
+
+Fermi level: 9.35916
+
+Gap: 2.469 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00158 -0.00393 -0.04053
+ 1 Mg 0.01280 -0.00692 -0.02054
+ 2 Mg 0.01408 -0.01828 -0.02941
+ 3 Mg -0.01763 0.01872 -0.02287
+ 4 Mg -0.01280 0.00692 0.02054
+ 5 Mg 0.05498 -0.01875 -0.06275
+ 6 Mg -0.00158 0.00393 0.04053
+ 7 Mg 0.00064 0.00476 0.00687
+ 8 Mg 0.07470 0.04067 -0.00884
+ 9 Mg 0.01763 -0.01872 0.02287
+ 10 Mg -0.01707 -0.01244 -0.01013
+ 11 Mg -0.01408 0.01828 0.02941
+ 12 Mg 0.00070 -0.00637 0.03042
+ 13 Mg -0.00331 0.00899 0.02137
+ 14 Mg 0.03851 -0.03609 0.05872
+ 15 Mg 0.00260 0.02111 0.02854
+ 16 Mg -0.00416 -0.00536 -0.00493
+ 17 Mg 0.03335 0.00984 0.02124
+ 18 Mg 0.00750 0.01164 0.01714
+ 19 Mg -0.01698 -0.02354 -0.02060
+ 20 Mg 0.02431 -0.00566 0.04231
+ 21 Mg 0.01416 -0.00250 0.01667
+ 22 Mg -0.02645 0.00202 -0.01620
+ 23 Mg 0.02676 0.02519 0.00687
+ 24 Mg 0.00870 0.03318 0.02592
+ 25 Mg -0.00736 0.00365 -0.02043
+ 26 Mg 0.02165 0.01275 0.00151
+ 27 Mg 0.01698 0.02354 0.02060
+ 28 Mg -0.00750 -0.01164 -0.01714
+ 29 Mg 0.00416 0.00536 0.00493
+ 30 Mg -0.00260 -0.02111 -0.02854
+ 31 Mg -0.03851 0.03609 -0.05872
+ 32 Mg 0.01487 -0.01919 0.02440
+ 33 Mg 0.00736 -0.00365 0.02042
+ 34 Mg -0.00870 -0.03318 -0.02592
+ 35 Mg 0.02645 -0.00202 0.01620
+ 36 Mg -0.01416 0.00250 -0.01667
+ 37 Mg -0.02431 0.00566 -0.04231
+ 38 Mg -0.07470 -0.04067 0.00884
+ 39 Mg -0.00064 -0.00476 -0.00687
+ 40 Mg -0.02165 -0.01275 -0.00151
+ 41 Mg -0.05498 0.01876 0.06275
+ 42 Mg 0.00331 -0.00899 -0.02137
+ 43 Mg -0.00070 0.00637 -0.03042
+ 44 Mg -0.01487 0.01919 -0.02440
+ 45 Mg 0.01707 0.01244 0.01013
+ 46 Mg -0.03335 -0.00984 -0.02124
+ 47 Mg -0.02676 -0.02519 -0.00687
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.00651 0.00805 0.02425
+ 50 O -0.03437 0.04180 0.02056
+ 51 O 0.01638 0.00242 0.03420
+ 52 O 0.02107 -0.00624 0.01994
+ 53 O -0.03491 -0.00590 0.01927
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.03197 -0.01824 -0.02150
+ 56 O -0.02107 0.00624 -0.01994
+ 57 O -0.03245 -0.01008 -0.00184
+ 58 O 0.05721 0.00967 -0.03158
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.02916 0.02857 -0.01225
+ 61 O 0.03437 -0.04180 -0.02056
+ 62 O -0.01726 0.00167 0.02928
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O -0.00651 -0.00805 -0.02425
+ 65 O -0.06332 -0.01070 0.03495
+ 66 O -0.02916 -0.02857 0.01225
+ 67 O 0.02373 -0.04851 0.02814
+ 68 O 0.00046 0.00695 0.02367
+ 69 O -0.01638 -0.00242 -0.03420
+ 70 O -0.00589 -0.00100 0.00325
+ 71 O -0.03197 0.01824 0.02150
+ 72 O -0.01223 0.00552 -0.02047
+ 73 O -0.01761 -0.00985 -0.01420
+ 74 O 0.03491 0.00590 -0.01927
+ 75 O -0.01479 -0.00945 -0.01968
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.00756 0.00852 -0.02740
+ 78 O 0.01761 0.00985 0.01420
+ 79 O 0.01223 -0.00552 0.02047
+ 80 O -0.05721 -0.00967 0.03158
+ 81 O -0.01951 -0.00295 -0.03247
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.02361 -0.05160 0.01145
+ 84 O -0.00046 -0.00695 -0.02367
+ 85 O -0.02373 0.04851 -0.02814
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.06332 0.01070 -0.03495
+ 88 O 0.02361 0.05160 -0.01145
+ 89 O 0.01726 -0.00167 -0.02928
+ 90 O -0.00000 0.00000 0.00000
+ 91 O 0.00589 0.00100 -0.00325
+ 92 O 0.00756 -0.00852 0.02740
+ 93 O 0.03245 0.01008 0.00184
+ 94 O 0.01479 0.00944 0.01968
+ 95 O 0.01951 0.00295 0.03247
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MgMO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.274162 0.133550 7.774857 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568686 -2.171200 7.105684 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.188939 5.257790 7.782773 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.407871 2.912789 7.059531 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.849961 0.137576 7.838334 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.653614 0.588616 6.332769 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.555437 -2.167173 7.169161 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.001562 -1.725205 5.715854 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.484146 -1.288025 4.253723 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.029580 5.221704 7.884486 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.608729 5.658801 6.448289 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.751488 2.876703 7.161245 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.824426 3.354185 5.669888 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.821790 3.768864 4.272245 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.470103 0.527404 6.447304 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.904687 0.962892 4.992258 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.732365 1.432646 3.541872 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.208389 -1.718742 5.704592 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581897 -1.330295 4.269588 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000050 -0.809980 2.810567 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571077 5.671843 6.393945 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.125004 6.221732 5.270969 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.538159 6.536068 3.539841 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.324953 3.311698 5.740558 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.863936 3.520642 4.454348 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.131056 4.024589 2.775848 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.030894 1.013314 4.978187 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437501 1.391015 3.594012 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855553 1.911330 2.134991 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.169815 -0.851611 2.862707 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.532763 -0.381857 1.412321 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032652 0.053632 -0.042725 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.219821 6.109015 4.986541 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.849782 6.724562 3.628731 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.145211 7.228509 1.950231 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.256885 4.213083 2.864738 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.843729 4.527420 1.133610 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852351 5.077308 0.010634 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.921597 1.869060 2.150856 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.435889 2.306241 0.688725 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.718908 -0.432279 1.426392 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.091065 -0.007581 0.071809 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.209287 6.980287 2.132334 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.543151 7.394966 0.734691 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.811256 4.640137 1.418038 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.327454 5.090350 -0.043710 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.541413 2.299777 0.699987 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.706124 7.437453 0.664021 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302476 -0.211058 4.643253 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.495763 7.760805 3.926385 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.423834 4.937385 4.642825 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.067810 2.609102 3.949542 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.772805 -0.130628 4.577745 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.825508 7.692515 3.879694 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.963267 8.140049 2.455036 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.243932 8.525554 1.130449 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.643850 4.951455 4.584194 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.043688 2.633967 3.905317 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.535314 2.988346 2.478194 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.066213 3.506782 1.083268 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865026 0.792094 1.761326 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.804261 1.150130 0.394807 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.675037 8.115184 2.499261 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.952166 8.724566 0.946568 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.677265 6.394160 8.144381 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.705108 5.811766 1.761754 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014795 6.246003 0.356220 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.544234 3.056636 2.524885 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.002373 3.501878 1.076525 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.590561 1.299657 8.238879 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.210256 0.711663 1.826834 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.690197 1.224005 0.350709 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.512550 6.369313 8.238237 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.284340 6.834836 6.705139 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.716352 7.247273 5.328054 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.362575 5.797696 1.820385 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.837873 6.241608 0.357894 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.473201 1.296598 8.003419 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.197636 1.740333 6.799637 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.670891 2.024585 5.458011 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.366811 -0.569095 6.009772 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.964249 6.837895 6.940598 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.347487 7.242369 5.321311 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296070 4.503149 6.048358 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.075099 1.765180 6.705781 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.525207 2.223598 5.274130 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.747254 -0.642970 6.053870 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.880852 4.507543 6.046685 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:07:25 69.463195 -2.69 -0.0000
+iter: 2 18:07:30 69.460977 -3.72 -3.20 -0.0000
+iter: 3 18:07:34 69.460456c -4.70 -3.20 -0.0000
+iter: 4 18:07:39 69.464239c -4.48 -3.18 +0.0000
+iter: 5 18:07:43 69.464432c -5.76 -3.56 +0.0000
+iter: 6 18:07:48 69.464764c -5.29 -3.57 +0.0000
+iter: 7 18:07:53 69.464953c -5.94 -3.81 -0.0000
+iter: 8 18:07:57 69.464976c -6.52 -4.11c -0.0000
+iter: 9 18:08:02 69.464989c -6.81 -4.30c -0.0000
+iter: 10 18:08:06 69.464990c -7.00 -4.53c -0.0000
+iter: 11 18:08:11 69.464995c -7.67c -4.68c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-0.982202, -6.759029, -3.848704) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1194.343319
+Potential: +1761.972039
+External: +0.000000
+XC: -507.923314
+Entropy (-ST): -0.138946
+Local: +9.829063
+SIC: +0.000000
+--------------------------
+Free energy: +69.395522
+Extrapolated: +69.464995
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74143 1.00000 -68.74143 1.00000
+ 1 -67.31205 1.00000 -67.31205 1.00000
+ 2 -67.31191 1.00000 -67.31191 1.00000
+ 3 -67.31164 1.00000 -67.31164 1.00000
+ 4 -67.31099 1.00000 -67.31099 1.00000
+ 5 -67.25476 1.00000 -67.25476 1.00000
+ 6 -67.25457 1.00000 -67.25457 1.00000
+ 7 -66.76431 1.00000 -66.76431 1.00000
+ 8 -66.76344 1.00000 -66.76344 1.00000
+ 9 -66.76300 1.00000 -66.76300 1.00000
+ 10 -66.76270 1.00000 -66.76270 1.00000
+ 11 -66.72464 1.00000 -66.72464 1.00000
+ 12 -66.72399 1.00000 -66.72399 1.00000
+ 13 -66.72198 1.00000 -66.72198 1.00000
+ 14 -66.72173 1.00000 -66.72173 1.00000
+ 15 -66.71381 1.00000 -66.71381 1.00000
+ 16 -66.71295 1.00000 -66.71295 1.00000
+ 17 -66.71266 1.00000 -66.71266 1.00000
+ 18 -66.71254 1.00000 -66.71254 1.00000
+ 19 -66.70786 1.00000 -66.70786 1.00000
+ 20 -66.70770 1.00000 -66.70770 1.00000
+ 21 -66.70724 1.00000 -66.70724 1.00000
+ 22 -66.70710 1.00000 -66.70710 1.00000
+ 23 -66.70595 1.00000 -66.70595 1.00000
+ 24 -66.70584 1.00000 -66.70584 1.00000
+ 25 -66.70523 1.00000 -66.70523 1.00000
+ 26 -66.70522 1.00000 -66.70522 1.00000
+ 27 -66.68509 1.00000 -66.68509 1.00000
+ 28 -66.68399 1.00000 -66.68399 1.00000
+ 29 -66.68317 1.00000 -66.68317 1.00000
+ 30 -66.68235 1.00000 -66.68235 1.00000
+ 31 -66.62508 1.00000 -66.62508 1.00000
+ 32 -66.62331 1.00000 -66.62331 1.00000
+ 33 -66.62319 1.00000 -66.62319 1.00000
+ 34 -66.62179 1.00000 -66.62179 1.00000
+ 35 -66.58359 1.00000 -66.58359 1.00000
+ 36 -66.58311 1.00000 -66.58311 1.00000
+ 37 -66.58280 1.00000 -66.58280 1.00000
+ 38 -66.58273 1.00000 -66.58273 1.00000
+ 39 -66.54335 1.00000 -66.54335 1.00000
+ 40 -66.54313 1.00000 -66.54313 1.00000
+ 41 -66.50438 1.00000 -66.50438 1.00000
+ 42 -66.50409 1.00000 -66.50409 1.00000
+ 43 -66.49947 1.00000 -66.49947 1.00000
+ 44 -66.49885 1.00000 -66.49885 1.00000
+ 45 -66.49722 1.00000 -66.49722 1.00000
+ 46 -66.49714 1.00000 -66.49714 1.00000
+ 47 -66.45766 1.00000 -66.45766 1.00000
+ 48 -66.45762 1.00000 -66.45762 1.00000
+ 49 -35.49335 1.00000 -35.49335 1.00000
+ 50 -35.48911 1.00000 -35.48911 1.00000
+ 51 -35.48787 1.00000 -35.48787 1.00000
+ 52 -34.10731 1.00000 -34.10731 1.00000
+ 53 -34.10424 1.00000 -34.10424 1.00000
+ 54 -34.09971 1.00000 -34.09971 1.00000
+ 55 -34.09915 1.00000 -34.09915 1.00000
+ 56 -34.05197 1.00000 -34.05197 1.00000
+ 57 -34.04624 1.00000 -34.04624 1.00000
+ 58 -34.02450 1.00000 -34.02450 1.00000
+ 59 -34.02412 1.00000 -34.02412 1.00000
+ 60 -34.02392 1.00000 -34.02392 1.00000
+ 61 -34.02349 1.00000 -34.02349 1.00000
+ 62 -34.02043 1.00000 -34.02043 1.00000
+ 63 -34.01661 1.00000 -34.01661 1.00000
+ 64 -34.01650 1.00000 -34.01650 1.00000
+ 65 -34.01315 1.00000 -34.01315 1.00000
+ 66 -33.96591 1.00000 -33.96591 1.00000
+ 67 -33.96574 1.00000 -33.96574 1.00000
+ 68 -33.95905 1.00000 -33.95905 1.00000
+ 69 -33.95885 1.00000 -33.95885 1.00000
+ 70 -33.52954 1.00000 -33.52954 1.00000
+ 71 -33.52493 1.00000 -33.52493 1.00000
+ 72 -33.52361 1.00000 -33.52361 1.00000
+ 73 -33.52055 1.00000 -33.52055 1.00000
+ 74 -33.51922 1.00000 -33.51922 1.00000
+ 75 -33.51290 1.00000 -33.51290 1.00000
+ 76 -33.51003 1.00000 -33.51003 1.00000
+ 77 -33.50739 1.00000 -33.50739 1.00000
+ 78 -33.50223 1.00000 -33.50223 1.00000
+ 79 -33.50176 1.00000 -33.50176 1.00000
+ 80 -33.50092 1.00000 -33.50092 1.00000
+ 81 -33.49228 1.00000 -33.49228 1.00000
+ 82 -33.49200 1.00000 -33.49200 1.00000
+ 83 -33.48905 1.00000 -33.48905 1.00000
+ 84 -33.48608 1.00000 -33.48608 1.00000
+ 85 -33.48486 1.00000 -33.48486 1.00000
+ 86 -33.48376 1.00000 -33.48376 1.00000
+ 87 -33.47988 1.00000 -33.47988 1.00000
+ 88 -33.47353 1.00000 -33.47353 1.00000
+ 89 -33.47171 1.00000 -33.47171 1.00000
+ 90 -33.47095 1.00000 -33.47095 1.00000
+ 91 -33.47059 1.00000 -33.47059 1.00000
+ 92 -33.47022 1.00000 -33.47022 1.00000
+ 93 -33.46950 1.00000 -33.46950 1.00000
+ 94 -33.46922 1.00000 -33.46922 1.00000
+ 95 -33.46257 1.00000 -33.46257 1.00000
+ 96 -33.46239 1.00000 -33.46239 1.00000
+ 97 -33.46058 1.00000 -33.46058 1.00000
+ 98 -33.45895 1.00000 -33.45895 1.00000
+ 99 -33.45735 1.00000 -33.45735 1.00000
+ 100 -33.45621 1.00000 -33.45621 1.00000
+ 101 -33.45544 1.00000 -33.45544 1.00000
+ 102 -33.45523 1.00000 -33.45523 1.00000
+ 103 -33.45320 1.00000 -33.45320 1.00000
+ 104 -33.45316 1.00000 -33.45316 1.00000
+ 105 -33.45244 1.00000 -33.45244 1.00000
+ 106 -33.45031 1.00000 -33.45031 1.00000
+ 107 -33.44988 1.00000 -33.44988 1.00000
+ 108 -33.44811 1.00000 -33.44811 1.00000
+ 109 -33.44564 1.00000 -33.44564 1.00000
+ 110 -33.44385 1.00000 -33.44385 1.00000
+ 111 -33.44201 1.00000 -33.44201 1.00000
+ 112 -33.43802 1.00000 -33.43802 1.00000
+ 113 -33.43706 1.00000 -33.43706 1.00000
+ 114 -33.43674 1.00000 -33.43674 1.00000
+ 115 -33.43648 1.00000 -33.43648 1.00000
+ 116 -33.43561 1.00000 -33.43561 1.00000
+ 117 -33.43531 1.00000 -33.43531 1.00000
+ 118 -33.43185 1.00000 -33.43185 1.00000
+ 119 -33.43044 1.00000 -33.43044 1.00000
+ 120 -33.42992 1.00000 -33.42992 1.00000
+ 121 -33.42847 1.00000 -33.42847 1.00000
+ 122 -33.42825 1.00000 -33.42825 1.00000
+ 123 -33.42679 1.00000 -33.42679 1.00000
+ 124 -33.42606 1.00000 -33.42606 1.00000
+ 125 -33.42472 1.00000 -33.42472 1.00000
+ 126 -33.42439 1.00000 -33.42439 1.00000
+ 127 -33.42248 1.00000 -33.42248 1.00000
+ 128 -33.42191 1.00000 -33.42191 1.00000
+ 129 -33.42113 1.00000 -33.42113 1.00000
+ 130 -33.42103 1.00000 -33.42103 1.00000
+ 131 -33.41988 1.00000 -33.41988 1.00000
+ 132 -33.41953 1.00000 -33.41953 1.00000
+ 133 -33.41914 1.00000 -33.41914 1.00000
+ 134 -33.41609 1.00000 -33.41609 1.00000
+ 135 -33.41494 1.00000 -33.41494 1.00000
+ 136 -33.41127 1.00000 -33.41127 1.00000
+ 137 -33.40813 1.00000 -33.40813 1.00000
+ 138 -33.40293 1.00000 -33.40293 1.00000
+ 139 -33.40246 1.00000 -33.40246 1.00000
+ 140 -33.39685 1.00000 -33.39685 1.00000
+ 141 -33.38963 1.00000 -33.38963 1.00000
+ 142 -33.38798 1.00000 -33.38798 1.00000
+ 143 -33.38403 1.00000 -33.38403 1.00000
+ 144 -33.37544 1.00000 -33.37544 1.00000
+ 145 -33.37320 1.00000 -33.37320 1.00000
+ 146 -33.37140 1.00000 -33.37140 1.00000
+ 147 -33.36828 1.00000 -33.36828 1.00000
+ 148 -33.35730 1.00000 -33.35730 1.00000
+ 149 -33.35220 1.00000 -33.35220 1.00000
+ 150 -33.34889 1.00000 -33.34889 1.00000
+ 151 -33.34871 1.00000 -33.34871 1.00000
+ 152 -33.33169 1.00000 -33.33169 1.00000
+ 153 -33.32691 1.00000 -33.32691 1.00000
+ 154 -33.32100 1.00000 -33.32100 1.00000
+ 155 -33.32042 1.00000 -33.32042 1.00000
+ 156 -33.31993 1.00000 -33.31993 1.00000
+ 157 -33.31970 1.00000 -33.31970 1.00000
+ 158 -33.31891 1.00000 -33.31891 1.00000
+ 159 -33.31851 1.00000 -33.31851 1.00000
+ 160 -33.31783 1.00000 -33.31783 1.00000
+ 161 -33.31563 1.00000 -33.31563 1.00000
+ 162 -33.31316 1.00000 -33.31316 1.00000
+ 163 -33.31225 1.00000 -33.31225 1.00000
+ 164 -33.31198 1.00000 -33.31198 1.00000
+ 165 -33.31178 1.00000 -33.31178 1.00000
+ 166 -33.28241 1.00000 -33.28241 1.00000
+ 167 -33.28162 1.00000 -33.28162 1.00000
+ 168 -33.27953 1.00000 -33.27953 1.00000
+ 169 -33.27817 1.00000 -33.27817 1.00000
+ 170 -33.27465 1.00000 -33.27465 1.00000
+ 171 -33.27420 1.00000 -33.27420 1.00000
+ 172 -33.24923 1.00000 -33.24923 1.00000
+ 173 -33.24731 1.00000 -33.24731 1.00000
+ 174 -33.24495 1.00000 -33.24495 1.00000
+ 175 -33.24418 1.00000 -33.24418 1.00000
+ 176 -33.24186 1.00000 -33.24186 1.00000
+ 177 -33.24149 1.00000 -33.24149 1.00000
+ 178 -33.23724 1.00000 -33.23724 1.00000
+ 179 -33.23713 1.00000 -33.23713 1.00000
+ 180 -33.23686 1.00000 -33.23686 1.00000
+ 181 -33.23621 1.00000 -33.23621 1.00000
+ 182 -33.23451 1.00000 -33.23451 1.00000
+ 183 -33.23263 1.00000 -33.23263 1.00000
+ 184 -33.22847 1.00000 -33.22847 1.00000
+ 185 -33.22737 1.00000 -33.22737 1.00000
+ 186 -33.22588 1.00000 -33.22588 1.00000
+ 187 -33.22516 1.00000 -33.22516 1.00000
+ 188 -33.21899 1.00000 -33.21899 1.00000
+ 189 -33.21890 1.00000 -33.21890 1.00000
+ 190 -33.20006 1.00000 -33.20006 1.00000
+ 191 -33.19982 1.00000 -33.19982 1.00000
+ 192 -33.19095 1.00000 -33.19095 1.00000
+ 193 -33.19046 1.00000 -33.19046 1.00000
+ 194 -33.18487 1.00000 -33.18487 1.00000
+ 195 -33.18423 1.00000 -33.18423 1.00000
+ 196 -14.35881 1.00000 -14.35881 1.00000
+ 197 -13.93872 1.00000 -13.93872 1.00000
+ 198 -13.88084 1.00000 -13.88084 1.00000
+ 199 -13.87122 1.00000 -13.87122 1.00000
+ 200 -13.84774 1.00000 -13.84774 1.00000
+ 201 -13.84526 1.00000 -13.84526 1.00000
+ 202 -13.82244 1.00000 -13.82244 1.00000
+ 203 -13.74841 1.00000 -13.74841 1.00000
+ 204 -13.74574 1.00000 -13.74574 1.00000
+ 205 -13.72123 1.00000 -13.72123 1.00000
+ 206 -13.68631 1.00000 -13.68631 1.00000
+ 207 -13.68223 1.00000 -13.68223 1.00000
+ 208 -13.60858 1.00000 -13.60858 1.00000
+ 209 -13.58512 1.00000 -13.58512 1.00000
+ 210 -13.54105 1.00000 -13.54105 1.00000
+ 211 -13.51536 1.00000 -13.51536 1.00000
+ 212 -13.50031 1.00000 -13.50031 1.00000
+ 213 -13.44510 1.00000 -13.44510 1.00000
+ 214 -13.40582 1.00000 -13.40582 1.00000
+ 215 -13.37487 1.00000 -13.37487 1.00000
+ 216 -13.35258 1.00000 -13.35258 1.00000
+ 217 -13.34654 1.00000 -13.34654 1.00000
+ 218 -13.34158 1.00000 -13.34158 1.00000
+ 219 -13.32196 1.00000 -13.32196 1.00000
+ 220 -13.31404 1.00000 -13.31404 1.00000
+ 221 -13.29918 1.00000 -13.29918 1.00000
+ 222 -13.29190 1.00000 -13.29190 1.00000
+ 223 -13.28159 1.00000 -13.28159 1.00000
+ 224 -13.25785 1.00000 -13.25785 1.00000
+ 225 -13.23424 1.00000 -13.23424 1.00000
+ 226 -13.21604 1.00000 -13.21604 1.00000
+ 227 -13.20688 1.00000 -13.20688 1.00000
+ 228 -13.19989 1.00000 -13.19989 1.00000
+ 229 -13.19451 1.00000 -13.19451 1.00000
+ 230 -13.18268 1.00000 -13.18268 1.00000
+ 231 -13.16453 1.00000 -13.16453 1.00000
+ 232 -13.15297 1.00000 -13.15297 1.00000
+ 233 -13.13694 1.00000 -13.13694 1.00000
+ 234 -13.12439 1.00000 -13.12439 1.00000
+ 235 -13.12078 1.00000 -13.12078 1.00000
+ 236 -13.11095 1.00000 -13.11095 1.00000
+ 237 -13.10074 1.00000 -13.10074 1.00000
+ 238 -13.09886 1.00000 -13.09886 1.00000
+ 239 -13.06850 1.00000 -13.06850 1.00000
+ 240 -13.06013 1.00000 -13.06013 1.00000
+ 241 -13.05119 1.00000 -13.05119 1.00000
+ 242 -13.01190 1.00000 -13.01190 1.00000
+ 243 0.42739 1.00000 0.42739 1.00000
+ 244 0.44230 1.00000 0.44230 1.00000
+ 245 0.44540 1.00000 0.44540 1.00000
+ 246 0.51700 1.00000 0.51700 1.00000
+ 247 0.92754 1.00000 0.92754 1.00000
+ 248 0.93195 1.00000 0.93195 1.00000
+ 249 0.93487 1.00000 0.93487 1.00000
+ 250 0.95946 1.00000 0.95946 1.00000
+ 251 1.23409 1.00000 1.23409 1.00000
+ 252 1.26497 1.00000 1.26497 1.00000
+ 253 1.34642 1.00000 1.34642 1.00000
+ 254 1.41255 1.00000 1.41255 1.00000
+ 255 1.41286 1.00000 1.41286 1.00000
+ 256 1.47358 1.00000 1.47358 1.00000
+ 257 1.49457 1.00000 1.49457 1.00000
+ 258 1.49875 1.00000 1.49875 1.00000
+ 259 1.52960 1.00000 1.52960 1.00000
+ 260 1.58356 1.00000 1.58356 1.00000
+ 261 1.59452 1.00000 1.59452 1.00000
+ 262 1.59908 1.00000 1.59908 1.00000
+ 263 1.61417 1.00000 1.61417 1.00000
+ 264 1.64361 1.00000 1.64361 1.00000
+ 265 1.65480 1.00000 1.65480 1.00000
+ 266 1.65835 1.00000 1.65835 1.00000
+ 267 1.67385 1.00000 1.67385 1.00000
+ 268 1.69311 1.00000 1.69311 1.00000
+ 269 1.72459 1.00000 1.72459 1.00000
+ 270 1.76514 1.00000 1.76514 1.00000
+ 271 1.80884 1.00000 1.80884 1.00000
+ 272 1.83244 1.00000 1.83244 1.00000
+ 273 1.85376 1.00000 1.85376 1.00000
+ 274 1.86194 1.00000 1.86194 1.00000
+ 275 1.87418 1.00000 1.87418 1.00000
+ 276 1.98354 1.00000 1.98354 1.00000
+ 277 2.07264 1.00000 2.07264 1.00000
+ 278 2.10922 1.00000 2.10922 1.00000
+ 279 2.13872 1.00000 2.13872 1.00000
+ 280 2.18421 1.00000 2.18421 1.00000
+ 281 2.18977 1.00000 2.18977 1.00000
+ 282 2.25674 1.00000 2.25674 1.00000
+ 283 2.28579 1.00000 2.28579 1.00000
+ 284 2.38854 1.00000 2.38854 1.00000
+ 285 2.43724 1.00000 2.43724 1.00000
+ 286 2.48043 1.00000 2.48043 1.00000
+ 287 2.49674 1.00000 2.49674 1.00000
+ 288 2.49917 1.00000 2.49917 1.00000
+ 289 2.54020 1.00000 2.54020 1.00000
+ 290 2.56995 1.00000 2.56995 1.00000
+ 291 2.59472 1.00000 2.59472 1.00000
+ 292 2.68300 1.00000 2.68300 1.00000
+ 293 2.71865 1.00000 2.71865 1.00000
+ 294 2.72370 1.00000 2.72370 1.00000
+ 295 2.80240 1.00000 2.80240 1.00000
+ 296 2.82243 1.00000 2.82243 1.00000
+ 297 2.84950 1.00000 2.84950 1.00000
+ 298 2.88519 1.00000 2.88519 1.00000
+ 299 2.98030 1.00000 2.98030 1.00000
+ 300 3.01728 1.00000 3.01728 1.00000
+ 301 3.04054 1.00000 3.04054 1.00000
+ 302 3.17296 1.00000 3.17296 1.00000
+ 303 3.24986 1.00000 3.24986 1.00000
+ 304 3.26087 1.00000 3.26087 1.00000
+ 305 3.37039 1.00000 3.37039 1.00000
+ 306 3.37807 1.00000 3.37807 1.00000
+ 307 3.44389 1.00000 3.44389 1.00000
+ 308 3.44406 1.00000 3.44406 1.00000
+ 309 3.52040 1.00000 3.52040 1.00000
+ 310 3.60412 1.00000 3.60412 1.00000
+ 311 3.62923 1.00000 3.62923 1.00000
+ 312 3.66977 1.00000 3.66977 1.00000
+ 313 3.73967 1.00000 3.73967 1.00000
+ 314 3.98594 1.00000 3.98594 1.00000
+ 315 4.01963 1.00000 4.01963 1.00000
+ 316 4.06154 1.00000 4.06154 1.00000
+ 317 4.11826 1.00000 4.11826 1.00000
+ 318 4.12202 1.00000 4.12202 1.00000
+ 319 4.12610 1.00000 4.12610 1.00000
+ 320 4.13920 1.00000 4.13920 1.00000
+ 321 4.14928 1.00000 4.14928 1.00000
+ 322 4.15845 1.00000 4.15845 1.00000
+ 323 4.19237 1.00000 4.19237 1.00000
+ 324 4.22442 1.00000 4.22442 1.00000
+ 325 4.23026 1.00000 4.23026 1.00000
+ 326 4.23740 1.00000 4.23740 1.00000
+ 327 4.26564 1.00000 4.26564 1.00000
+ 328 4.31837 1.00000 4.31837 1.00000
+ 329 4.33955 1.00000 4.33955 1.00000
+ 330 4.35736 1.00000 4.35736 1.00000
+ 331 4.35908 1.00000 4.35908 1.00000
+ 332 4.38931 1.00000 4.38931 1.00000
+ 333 4.41017 1.00000 4.41017 1.00000
+ 334 4.41134 1.00000 4.41134 1.00000
+ 335 4.41777 1.00000 4.41777 1.00000
+ 336 4.42824 1.00000 4.42824 1.00000
+ 337 4.44342 1.00000 4.44342 1.00000
+ 338 4.45127 1.00000 4.45127 1.00000
+ 339 4.45743 1.00000 4.45743 1.00000
+ 340 4.47837 1.00000 4.47837 1.00000
+ 341 4.48674 1.00000 4.48674 1.00000
+ 342 4.49722 1.00000 4.49722 1.00000
+ 343 4.53405 1.00000 4.53405 1.00000
+ 344 4.54344 1.00000 4.54344 1.00000
+ 345 4.55604 1.00000 4.55604 1.00000
+ 346 4.56317 1.00000 4.56317 1.00000
+ 347 4.58125 1.00000 4.58125 1.00000
+ 348 4.62764 1.00000 4.62764 1.00000
+ 349 4.65327 1.00000 4.65327 1.00000
+ 350 4.65912 1.00000 4.65912 1.00000
+ 351 4.68453 1.00000 4.68453 1.00000
+ 352 4.69302 1.00000 4.69302 1.00000
+ 353 4.73005 1.00000 4.73005 1.00000
+ 354 4.73361 1.00000 4.73361 1.00000
+ 355 4.74847 1.00000 4.74847 1.00000
+ 356 4.75272 1.00000 4.75272 1.00000
+ 357 4.76982 1.00000 4.76982 1.00000
+ 358 4.77084 1.00000 4.77084 1.00000
+ 359 4.80193 1.00000 4.80193 1.00000
+ 360 4.83265 1.00000 4.83265 1.00000
+ 361 4.84881 1.00000 4.84881 1.00000
+ 362 4.85823 1.00000 4.85823 1.00000
+ 363 4.91647 1.00000 4.91647 1.00000
+ 364 4.96994 1.00000 4.96994 1.00000
+ 365 4.97421 1.00000 4.97421 1.00000
+ 366 4.98695 1.00000 4.98695 1.00000
+ 367 4.99195 1.00000 4.99195 1.00000
+ 368 5.00439 1.00000 5.00439 1.00000
+ 369 5.01055 1.00000 5.01055 1.00000
+ 370 5.06870 1.00000 5.06870 1.00000
+ 371 5.07410 1.00000 5.07410 1.00000
+ 372 5.10408 1.00000 5.10408 1.00000
+ 373 5.18973 1.00000 5.18973 1.00000
+ 374 5.19207 1.00000 5.19207 1.00000
+ 375 5.22871 1.00000 5.22871 1.00000
+ 376 5.23446 1.00000 5.23446 1.00000
+ 377 5.29350 1.00000 5.29350 1.00000
+ 378 5.29779 1.00000 5.29779 1.00000
+ 379 5.34039 1.00000 5.34039 1.00000
+ 380 5.42909 1.00000 5.42909 1.00000
+ 381 5.43389 1.00000 5.43389 1.00000
+ 382 5.45146 1.00000 5.45146 1.00000
+ 383 5.47060 1.00000 5.47060 1.00000
+ 384 6.88149 1.00000 6.88149 1.00000
+ 385 9.34962 0.49985 9.34962 0.49985
+ 386 10.27898 0.00009 10.27898 0.00009
+ 387 10.36535 0.00004 10.36535 0.00004
+ 388 10.44789 0.00002 10.44789 0.00002
+ 389 11.81522 0.00000 11.81522 0.00000
+ 390 12.01191 0.00000 12.01191 0.00000
+ 391 12.28998 0.00000 12.28998 0.00000
+ 392 12.40197 0.00000 12.40197 0.00000
+ 393 12.41165 0.00000 12.41165 0.00000
+ 394 12.52297 0.00000 12.52297 0.00000
+ 395 12.61958 0.00000 12.61958 0.00000
+ 396 12.67061 0.00000 12.67061 0.00000
+ 397 12.68357 0.00000 12.68357 0.00000
+ 398 12.83807 0.00000 12.83807 0.00000
+ 399 12.99809 0.00000 12.99809 0.00000
+ 400 13.02735 0.00000 13.02735 0.00000
+ 401 13.24995 0.00000 13.24995 0.00000
+ 402 13.25852 0.00000 13.25852 0.00000
+ 403 13.49002 0.00000 13.49002 0.00000
+ 404 13.68409 0.00000 13.68409 0.00000
+ 405 13.71300 0.00000 13.71300 0.00000
+ 406 13.95690 0.00000 13.95690 0.00000
+ 407 14.01337 0.00000 14.01337 0.00000
+ 408 14.03765 0.00000 14.03765 0.00000
+ 409 14.05921 0.00000 14.05921 0.00000
+ 410 14.09380 0.00000 14.09380 0.00000
+ 411 14.11377 0.00000 14.11377 0.00000
+ 412 14.13946 0.00000 14.13946 0.00000
+ 413 14.34826 0.00000 14.34826 0.00000
+ 414 14.43093 0.00000 14.43093 0.00000
+ 415 14.50693 0.00000 14.50693 0.00000
+ 416 14.69482 0.00000 14.69482 0.00000
+ 417 14.71407 0.00000 14.71407 0.00000
+ 418 14.82247 0.00000 14.82247 0.00000
+ 419 14.85115 0.00000 14.85115 0.00000
+ 420 14.91248 0.00000 14.91248 0.00000
+ 421 14.99818 0.00000 14.99818 0.00000
+ 422 15.00134 0.00000 15.00134 0.00000
+ 423 15.13320 0.00000 15.13320 0.00000
+ 424 15.24793 0.00000 15.24793 0.00000
+ 425 15.31753 0.00000 15.31753 0.00000
+ 426 15.38037 0.00000 15.38037 0.00000
+ 427 15.43459 0.00000 15.43459 0.00000
+ 428 15.45434 0.00000 15.45434 0.00000
+ 429 15.45489 0.00000 15.45489 0.00000
+ 430 15.52929 0.00000 15.52929 0.00000
+ 431 15.53362 0.00000 15.53362 0.00000
+ 432 15.61046 0.00000 15.61046 0.00000
+ 433 15.67980 0.00000 15.67980 0.00000
+ 434 15.74157 0.00000 15.74157 0.00000
+ 435 15.82913 0.00000 15.82913 0.00000
+ 436 15.91020 0.00000 15.91020 0.00000
+ 437 15.95172 0.00000 15.95172 0.00000
+ 438 16.24731 0.00000 16.24731 0.00000
+ 439 16.27592 0.00000 16.27592 0.00000
+ 440 16.31040 0.00000 16.31040 0.00000
+ 441 16.33362 0.00000 16.33362 0.00000
+ 442 16.36322 0.00000 16.36322 0.00000
+ 443 16.47665 0.00000 16.47665 0.00000
+ 444 16.49612 0.00000 16.49612 0.00000
+ 445 16.51136 0.00000 16.51136 0.00000
+ 446 16.54825 0.00000 16.54825 0.00000
+ 447 16.57676 0.00000 16.57676 0.00000
+ 448 16.61136 0.00000 16.61136 0.00000
+ 449 16.69732 0.00000 16.69732 0.00000
+ 450 16.76539 0.00000 16.76539 0.00000
+ 451 16.78328 0.00000 16.78328 0.00000
+ 452 16.89604 0.00000 16.89604 0.00000
+ 453 16.96808 0.00000 16.96808 0.00000
+ 454 17.01374 0.00000 17.01374 0.00000
+ 455 17.03196 0.00000 17.03196 0.00000
+ 456 17.03245 0.00000 17.03245 0.00000
+ 457 17.09783 0.00000 17.09783 0.00000
+ 458 17.14195 0.00000 17.14195 0.00000
+ 459 17.14360 0.00000 17.14360 0.00000
+ 460 17.15148 0.00000 17.15148 0.00000
+ 461 17.16582 0.00000 17.16582 0.00000
+ 462 17.25933 0.00000 17.25933 0.00000
+ 463 17.29772 0.00000 17.29772 0.00000
+ 464 17.29896 0.00000 17.29896 0.00000
+ 465 17.35997 0.00000 17.35997 0.00000
+ 466 17.50557 0.00000 17.50556 0.00000
+
+Fermi level: 9.34956
+
+Gap: 2.468 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03262 -0.00350 -0.01049
+ 1 Mg 0.00683 -0.03013 -0.00902
+ 2 Mg 0.03742 -0.03163 -0.08338
+ 3 Mg -0.02466 0.05064 -0.06084
+ 4 Mg -0.00683 0.03013 0.00902
+ 5 Mg 0.05394 -0.01801 -0.06687
+ 6 Mg -0.03262 0.00350 0.01049
+ 7 Mg 0.02858 -0.00619 0.01830
+ 8 Mg 0.07778 0.04028 -0.00584
+ 9 Mg 0.02466 -0.05064 0.06084
+ 10 Mg -0.05412 -0.04375 -0.01077
+ 11 Mg -0.03742 0.03163 0.08338
+ 12 Mg -0.02765 -0.01658 0.07053
+ 13 Mg -0.02923 0.02966 0.05679
+ 14 Mg 0.05905 -0.08926 0.07964
+ 15 Mg -0.02432 -0.00209 -0.00297
+ 16 Mg -0.00243 0.01061 -0.03274
+ 17 Mg 0.02411 0.01309 -0.02082
+ 18 Mg -0.00189 0.07707 0.02018
+ 19 Mg -0.01022 -0.00375 0.02204
+ 20 Mg 0.04562 -0.00528 0.08103
+ 21 Mg 0.03263 -0.00583 -0.00853
+ 22 Mg -0.07643 -0.00102 -0.01308
+ 23 Mg 0.07973 0.05144 0.01871
+ 24 Mg -0.00352 0.06513 0.01356
+ 25 Mg 0.02190 0.01505 -0.02157
+ 26 Mg 0.00324 0.03183 0.00346
+ 27 Mg 0.01022 0.00375 -0.02204
+ 28 Mg 0.00189 -0.07707 -0.02018
+ 29 Mg 0.00243 -0.01061 0.03274
+ 30 Mg 0.02432 0.00209 0.00298
+ 31 Mg -0.05905 0.08926 -0.07964
+ 32 Mg 0.05089 -0.04620 0.04636
+ 33 Mg -0.02190 -0.01505 0.02157
+ 34 Mg 0.00352 -0.06513 -0.01356
+ 35 Mg 0.07643 0.00102 0.01308
+ 36 Mg -0.03263 0.00583 0.00853
+ 37 Mg -0.04562 0.00528 -0.08103
+ 38 Mg -0.07778 -0.04028 0.00584
+ 39 Mg -0.02858 0.00619 -0.01830
+ 40 Mg -0.00324 -0.03183 -0.00346
+ 41 Mg -0.05394 0.01802 0.06687
+ 42 Mg 0.02923 -0.02966 -0.05679
+ 43 Mg 0.02765 0.01658 -0.07053
+ 44 Mg -0.05089 0.04620 -0.04636
+ 45 Mg 0.05412 0.04375 0.01077
+ 46 Mg -0.02411 -0.01309 0.02082
+ 47 Mg -0.07973 -0.05144 -0.01871
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.03716 0.01973 -0.02007
+ 50 O -0.15512 0.05491 0.02761
+ 51 O -0.00749 0.02740 -0.01180
+ 52 O 0.08065 -0.00042 -0.02076
+ 53 O -0.09151 -0.01547 0.05052
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O 0.01945 -0.06460 0.01973
+ 56 O -0.08065 0.00042 0.02076
+ 57 O -0.01666 0.03678 -0.01588
+ 58 O 0.07293 0.01233 -0.04026
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O -0.02300 0.06400 -0.01778
+ 61 O 0.15513 -0.05491 -0.02761
+ 62 O 0.01414 -0.03721 0.01727
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O -0.03716 -0.01973 0.02007
+ 65 O 0.00044 0.00007 -0.00024
+ 66 O 0.02300 -0.06400 0.01777
+ 67 O 0.08012 -0.12030 0.10829
+ 68 O -0.01125 0.03788 0.01385
+ 69 O 0.00749 -0.02740 0.01180
+ 70 O -0.01531 -0.00259 0.00845
+ 71 O -0.01945 0.06460 -0.01973
+ 72 O -0.00999 0.01151 -0.01458
+ 73 O -0.00749 -0.04105 -0.00350
+ 74 O 0.09151 0.01547 -0.05052
+ 75 O 0.04020 -0.00666 -0.02264
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O 0.05741 0.02376 -0.05545
+ 78 O 0.00749 0.04105 0.00350
+ 79 O 0.00999 -0.01151 0.01458
+ 80 O -0.07293 -0.01233 0.04026
+ 81 O 0.01297 -0.02647 0.00877
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O -0.08650 -0.09575 0.10578
+ 84 O 0.01125 -0.03788 -0.01385
+ 85 O -0.08012 0.12030 -0.10829
+ 86 O -0.00000 0.00000 0.00000
+ 87 O -0.00044 -0.00007 0.00024
+ 88 O 0.08650 0.09575 -0.10578
+ 89 O -0.01414 0.03721 -0.01727
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O 0.01531 0.00259 -0.00845
+ 92 O -0.05741 -0.02376 0.05545
+ 93 O 0.01666 -0.03678 0.01588
+ 94 O -0.04020 0.00666 0.02264
+ 95 O -0.01297 0.02647 -0.00877
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.275620 0.133078 7.779594 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.570329 -2.172061 7.107786 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.185534 5.256689 7.784079 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.410367 2.912139 7.061814 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.851604 0.138438 7.836232 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.660326 0.585070 6.335998 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.556895 -2.166701 7.164424 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.001036 -1.725599 5.716771 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.491074 -1.286785 4.258025 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.027084 5.222354 7.882204 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.608915 5.659342 6.446585 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.748084 2.877804 7.159938 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.829897 3.351912 5.672810 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.823245 3.768538 4.273248 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469548 0.527025 6.446183 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.897998 0.964737 4.991881 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.734523 1.432236 3.543581 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.203618 -1.719323 5.703294 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581220 -1.326280 4.269590 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002615 -0.813389 2.816052 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571623 5.671570 6.394852 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.126043 6.220837 5.267417 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.543892 6.536448 3.543104 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325294 3.313432 5.737183 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.861480 3.521833 4.450263 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.128862 4.025679 2.778762 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.028114 1.013428 4.978527 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.440065 1.394424 3.588526 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856230 1.907315 2.134988 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.171973 -0.851201 2.860998 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.539452 -0.383701 1.412698 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032097 0.054010 -0.041604 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.216519 6.108684 4.987461 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.847587 6.723472 3.625817 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.142755 7.227318 1.954316 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.262617 4.212704 2.861475 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.844768 4.528314 1.137162 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852898 5.077582 0.009727 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.928525 1.867820 2.146554 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.438487 2.306634 0.687808 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.721689 -0.432393 1.426052 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.097776 -0.004035 0.068581 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.207832 6.980613 2.131330 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.548623 7.397240 0.731769 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.814559 4.640467 1.417118 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.327641 5.089809 -0.042006 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.546184 2.300358 0.701285 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705783 7.435719 0.667396 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302841 -0.207046 4.638255 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.485965 7.762920 3.926862 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.418626 4.939186 4.635837 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.075281 2.610249 3.944674 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.783338 -0.132408 4.583560 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.826628 7.688849 3.883933 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.955796 8.138903 2.459905 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.249975 8.530873 1.126128 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.648349 4.950695 4.586678 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.038688 2.636599 3.904456 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.545112 2.986232 2.477717 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.074161 3.503827 1.079865 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865391 0.788081 1.766324 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.816483 1.152196 0.388060 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.680037 8.112552 2.500123 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.948059 8.721688 0.953126 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.679240 6.394964 8.145193 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.699901 5.809966 1.768742 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014522 6.245957 0.356371 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.545353 3.060303 2.520646 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.004592 3.503788 1.081129 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.591080 1.299275 8.236691 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.220789 0.713443 1.821019 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.695535 1.220956 0.352558 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.504492 6.370791 8.234533 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.283821 6.835218 6.707327 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.714134 7.245363 5.323450 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.367075 5.798456 1.817901 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.841513 6.239543 0.365748 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.477960 1.292023 8.010978 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.195662 1.739529 6.798825 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.666784 2.027463 5.451453 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.379033 -0.571161 6.016519 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.959491 6.842469 6.933040 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.355436 7.245324 5.324714 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295797 4.503195 6.048208 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.067041 1.763702 6.709485 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.531250 2.218278 5.278451 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.741915 -0.639921 6.052021 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.877212 4.509608 6.038831 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:08:19 69.453885 -3.21 -0.0000
+iter: 2 18:08:24 69.453207 -4.23 -3.47 -0.0000
+iter: 3 18:08:28 69.453092c -5.19 -3.47 +0.0000
+iter: 4 18:08:33 69.454088c -4.98 -3.46 +0.0000
+iter: 5 18:08:37 69.454158c -6.26 -3.80 +0.0000
+iter: 6 18:08:42 69.454260c -5.83 -3.81 +0.0000
+iter: 7 18:08:46 69.454334c -6.59 -3.97 +0.0000
+iter: 8 18:08:51 69.454349c -6.71 -4.24c +0.0000
+iter: 9 18:08:56 69.454356c -7.25 -4.44c +0.0000
+iter: 10 18:09:00 69.454355c -6.94 -4.54c +0.0000
+iter: 11 18:09:05 69.454364c -7.53c -4.73c +0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-0.836046, -6.945650, -3.641095) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.018873
+Potential: +1762.410898
+External: +0.000000
+XC: -507.853822
+Entropy (-ST): -0.138904
+Local: +9.985613
+SIC: +0.000000
+--------------------------
+Free energy: +69.384912
+Extrapolated: +69.454364
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74258 1.00000 -68.74258 1.00000
+ 1 -67.28366 1.00000 -67.28366 1.00000
+ 2 -67.28353 1.00000 -67.28353 1.00000
+ 3 -67.28326 1.00000 -67.28326 1.00000
+ 4 -67.28260 1.00000 -67.28260 1.00000
+ 5 -67.24366 1.00000 -67.24366 1.00000
+ 6 -67.24345 1.00000 -67.24345 1.00000
+ 7 -66.76641 1.00000 -66.76641 1.00000
+ 8 -66.76552 1.00000 -66.76552 1.00000
+ 9 -66.76506 1.00000 -66.76506 1.00000
+ 10 -66.76476 1.00000 -66.76476 1.00000
+ 11 -66.71982 1.00000 -66.71982 1.00000
+ 12 -66.71920 1.00000 -66.71920 1.00000
+ 13 -66.71877 1.00000 -66.71877 1.00000
+ 14 -66.71864 1.00000 -66.71864 1.00000
+ 15 -66.71414 1.00000 -66.71414 1.00000
+ 16 -66.71362 1.00000 -66.71362 1.00000
+ 17 -66.71174 1.00000 -66.71174 1.00000
+ 18 -66.71155 1.00000 -66.71155 1.00000
+ 19 -66.70852 1.00000 -66.70852 1.00000
+ 20 -66.70752 1.00000 -66.70752 1.00000
+ 21 -66.70669 1.00000 -66.70669 1.00000
+ 22 -66.70596 1.00000 -66.70596 1.00000
+ 23 -66.70176 1.00000 -66.70176 1.00000
+ 24 -66.70104 1.00000 -66.70104 1.00000
+ 25 -66.70065 1.00000 -66.70065 1.00000
+ 26 -66.70059 1.00000 -66.70059 1.00000
+ 27 -66.69281 1.00000 -66.69281 1.00000
+ 28 -66.69271 1.00000 -66.69271 1.00000
+ 29 -66.69219 1.00000 -66.69219 1.00000
+ 30 -66.69213 1.00000 -66.69213 1.00000
+ 31 -66.63980 1.00000 -66.63980 1.00000
+ 32 -66.63808 1.00000 -66.63808 1.00000
+ 33 -66.63800 1.00000 -66.63800 1.00000
+ 34 -66.63666 1.00000 -66.63666 1.00000
+ 35 -66.58770 1.00000 -66.58770 1.00000
+ 36 -66.58722 1.00000 -66.58722 1.00000
+ 37 -66.58687 1.00000 -66.58687 1.00000
+ 38 -66.58681 1.00000 -66.58681 1.00000
+ 39 -66.55460 1.00000 -66.55460 1.00000
+ 40 -66.55438 1.00000 -66.55438 1.00000
+ 41 -66.51348 1.00000 -66.51348 1.00000
+ 42 -66.51321 1.00000 -66.51321 1.00000
+ 43 -66.49476 1.00000 -66.49476 1.00000
+ 44 -66.49409 1.00000 -66.49409 1.00000
+ 45 -66.49245 1.00000 -66.49245 1.00000
+ 46 -66.49232 1.00000 -66.49232 1.00000
+ 47 -66.46986 1.00000 -66.46986 1.00000
+ 48 -66.46983 1.00000 -66.46983 1.00000
+ 49 -35.49408 1.00000 -35.49408 1.00000
+ 50 -35.49059 1.00000 -35.49059 1.00000
+ 51 -35.48943 1.00000 -35.48943 1.00000
+ 52 -34.08009 1.00000 -34.08009 1.00000
+ 53 -34.07692 1.00000 -34.07692 1.00000
+ 54 -34.07236 1.00000 -34.07236 1.00000
+ 55 -34.07182 1.00000 -34.07182 1.00000
+ 56 -34.04136 1.00000 -34.04136 1.00000
+ 57 -34.03548 1.00000 -34.03548 1.00000
+ 58 -33.99549 1.00000 -33.99549 1.00000
+ 59 -33.99509 1.00000 -33.99509 1.00000
+ 60 -33.99485 1.00000 -33.99485 1.00000
+ 61 -33.99437 1.00000 -33.99437 1.00000
+ 62 -33.99258 1.00000 -33.99258 1.00000
+ 63 -33.98870 1.00000 -33.98870 1.00000
+ 64 -33.98858 1.00000 -33.98858 1.00000
+ 65 -33.98518 1.00000 -33.98518 1.00000
+ 66 -33.95426 1.00000 -33.95426 1.00000
+ 67 -33.95400 1.00000 -33.95400 1.00000
+ 68 -33.94828 1.00000 -33.94828 1.00000
+ 69 -33.94815 1.00000 -33.94815 1.00000
+ 70 -33.53350 1.00000 -33.53350 1.00000
+ 71 -33.52673 1.00000 -33.52673 1.00000
+ 72 -33.52654 1.00000 -33.52654 1.00000
+ 73 -33.52234 1.00000 -33.52234 1.00000
+ 74 -33.52072 1.00000 -33.52072 1.00000
+ 75 -33.51544 1.00000 -33.51544 1.00000
+ 76 -33.50573 1.00000 -33.50573 1.00000
+ 77 -33.50493 1.00000 -33.50493 1.00000
+ 78 -33.50462 1.00000 -33.50462 1.00000
+ 79 -33.49825 1.00000 -33.49825 1.00000
+ 80 -33.49679 1.00000 -33.49679 1.00000
+ 81 -33.49366 1.00000 -33.49366 1.00000
+ 82 -33.49289 1.00000 -33.49289 1.00000
+ 83 -33.49006 1.00000 -33.49006 1.00000
+ 84 -33.48055 1.00000 -33.48055 1.00000
+ 85 -33.47936 1.00000 -33.47936 1.00000
+ 86 -33.47740 1.00000 -33.47740 1.00000
+ 87 -33.47395 1.00000 -33.47395 1.00000
+ 88 -33.47331 1.00000 -33.47331 1.00000
+ 89 -33.47276 1.00000 -33.47276 1.00000
+ 90 -33.47077 1.00000 -33.47077 1.00000
+ 91 -33.46865 1.00000 -33.46865 1.00000
+ 92 -33.46736 1.00000 -33.46736 1.00000
+ 93 -33.46730 1.00000 -33.46730 1.00000
+ 94 -33.46641 1.00000 -33.46641 1.00000
+ 95 -33.46515 1.00000 -33.46515 1.00000
+ 96 -33.46349 1.00000 -33.46349 1.00000
+ 97 -33.46265 1.00000 -33.46265 1.00000
+ 98 -33.46247 1.00000 -33.46247 1.00000
+ 99 -33.46240 1.00000 -33.46240 1.00000
+ 100 -33.46051 1.00000 -33.46051 1.00000
+ 101 -33.45696 1.00000 -33.45696 1.00000
+ 102 -33.45453 1.00000 -33.45453 1.00000
+ 103 -33.45448 1.00000 -33.45448 1.00000
+ 104 -33.45322 1.00000 -33.45322 1.00000
+ 105 -33.45144 1.00000 -33.45144 1.00000
+ 106 -33.44996 1.00000 -33.44996 1.00000
+ 107 -33.44875 1.00000 -33.44875 1.00000
+ 108 -33.44782 1.00000 -33.44782 1.00000
+ 109 -33.44692 1.00000 -33.44692 1.00000
+ 110 -33.44176 1.00000 -33.44176 1.00000
+ 111 -33.44115 1.00000 -33.44115 1.00000
+ 112 -33.44038 1.00000 -33.44038 1.00000
+ 113 -33.44015 1.00000 -33.44015 1.00000
+ 114 -33.43789 1.00000 -33.43789 1.00000
+ 115 -33.43694 1.00000 -33.43694 1.00000
+ 116 -33.43533 1.00000 -33.43533 1.00000
+ 117 -33.43391 1.00000 -33.43391 1.00000
+ 118 -33.43353 1.00000 -33.43353 1.00000
+ 119 -33.43257 1.00000 -33.43257 1.00000
+ 120 -33.43251 1.00000 -33.43251 1.00000
+ 121 -33.43212 1.00000 -33.43212 1.00000
+ 122 -33.43006 1.00000 -33.43006 1.00000
+ 123 -33.42804 1.00000 -33.42804 1.00000
+ 124 -33.42663 1.00000 -33.42663 1.00000
+ 125 -33.42554 1.00000 -33.42554 1.00000
+ 126 -33.42356 1.00000 -33.42356 1.00000
+ 127 -33.42328 1.00000 -33.42328 1.00000
+ 128 -33.42207 1.00000 -33.42207 1.00000
+ 129 -33.42100 1.00000 -33.42100 1.00000
+ 130 -33.42075 1.00000 -33.42075 1.00000
+ 131 -33.42073 1.00000 -33.42073 1.00000
+ 132 -33.41775 1.00000 -33.41775 1.00000
+ 133 -33.41435 1.00000 -33.41435 1.00000
+ 134 -33.41268 1.00000 -33.41268 1.00000
+ 135 -33.41248 1.00000 -33.41248 1.00000
+ 136 -33.41116 1.00000 -33.41116 1.00000
+ 137 -33.41046 1.00000 -33.41046 1.00000
+ 138 -33.40978 1.00000 -33.40978 1.00000
+ 139 -33.40970 1.00000 -33.40970 1.00000
+ 140 -33.40867 1.00000 -33.40867 1.00000
+ 141 -33.40452 1.00000 -33.40452 1.00000
+ 142 -33.39711 1.00000 -33.39711 1.00000
+ 143 -33.39397 1.00000 -33.39397 1.00000
+ 144 -33.38691 1.00000 -33.38691 1.00000
+ 145 -33.38472 1.00000 -33.38472 1.00000
+ 146 -33.38451 1.00000 -33.38451 1.00000
+ 147 -33.38020 1.00000 -33.38020 1.00000
+ 148 -33.37154 1.00000 -33.37154 1.00000
+ 149 -33.36583 1.00000 -33.36583 1.00000
+ 150 -33.36311 1.00000 -33.36311 1.00000
+ 151 -33.36188 1.00000 -33.36188 1.00000
+ 152 -33.34695 1.00000 -33.34695 1.00000
+ 153 -33.34165 1.00000 -33.34165 1.00000
+ 154 -33.32450 1.00000 -33.32450 1.00000
+ 155 -33.32426 1.00000 -33.32426 1.00000
+ 156 -33.32354 1.00000 -33.32354 1.00000
+ 157 -33.32350 1.00000 -33.32350 1.00000
+ 158 -33.32271 1.00000 -33.32271 1.00000
+ 159 -33.32270 1.00000 -33.32270 1.00000
+ 160 -33.32230 1.00000 -33.32230 1.00000
+ 161 -33.32089 1.00000 -33.32089 1.00000
+ 162 -33.31813 1.00000 -33.31813 1.00000
+ 163 -33.31755 1.00000 -33.31755 1.00000
+ 164 -33.31704 1.00000 -33.31704 1.00000
+ 165 -33.31670 1.00000 -33.31670 1.00000
+ 166 -33.29290 1.00000 -33.29290 1.00000
+ 167 -33.29226 1.00000 -33.29226 1.00000
+ 168 -33.29083 1.00000 -33.29083 1.00000
+ 169 -33.28950 1.00000 -33.28950 1.00000
+ 170 -33.28637 1.00000 -33.28637 1.00000
+ 171 -33.28596 1.00000 -33.28596 1.00000
+ 172 -33.25334 1.00000 -33.25334 1.00000
+ 173 -33.25255 1.00000 -33.25255 1.00000
+ 174 -33.25033 1.00000 -33.25033 1.00000
+ 175 -33.24971 1.00000 -33.24971 1.00000
+ 176 -33.24507 1.00000 -33.24507 1.00000
+ 177 -33.24463 1.00000 -33.24463 1.00000
+ 178 -33.24335 1.00000 -33.24335 1.00000
+ 179 -33.24271 1.00000 -33.24271 1.00000
+ 180 -33.23225 1.00000 -33.23225 1.00000
+ 181 -33.23218 1.00000 -33.23218 1.00000
+ 182 -33.23143 1.00000 -33.23143 1.00000
+ 183 -33.23099 1.00000 -33.23099 1.00000
+ 184 -33.22434 1.00000 -33.22434 1.00000
+ 185 -33.22310 1.00000 -33.22310 1.00000
+ 186 -33.22144 1.00000 -33.22144 1.00000
+ 187 -33.22065 1.00000 -33.22065 1.00000
+ 188 -33.21463 1.00000 -33.21463 1.00000
+ 189 -33.21453 1.00000 -33.21453 1.00000
+ 190 -33.21179 1.00000 -33.21179 1.00000
+ 191 -33.21154 1.00000 -33.21154 1.00000
+ 192 -33.20233 1.00000 -33.20233 1.00000
+ 193 -33.20198 1.00000 -33.20198 1.00000
+ 194 -33.19732 1.00000 -33.19732 1.00000
+ 195 -33.19669 1.00000 -33.19669 1.00000
+ 196 -14.35880 1.00000 -14.35880 1.00000
+ 197 -13.93583 1.00000 -13.93583 1.00000
+ 198 -13.88005 1.00000 -13.88005 1.00000
+ 199 -13.86771 1.00000 -13.86771 1.00000
+ 200 -13.84692 1.00000 -13.84692 1.00000
+ 201 -13.84595 1.00000 -13.84595 1.00000
+ 202 -13.82141 1.00000 -13.82141 1.00000
+ 203 -13.75117 1.00000 -13.75117 1.00000
+ 204 -13.74893 1.00000 -13.74893 1.00000
+ 205 -13.72343 1.00000 -13.72343 1.00000
+ 206 -13.68691 1.00000 -13.68691 1.00000
+ 207 -13.68060 1.00000 -13.68060 1.00000
+ 208 -13.60529 1.00000 -13.60529 1.00000
+ 209 -13.58775 1.00000 -13.58775 1.00000
+ 210 -13.54325 1.00000 -13.54325 1.00000
+ 211 -13.51796 1.00000 -13.51796 1.00000
+ 212 -13.50237 1.00000 -13.50237 1.00000
+ 213 -13.44662 1.00000 -13.44662 1.00000
+ 214 -13.40949 1.00000 -13.40949 1.00000
+ 215 -13.37265 1.00000 -13.37265 1.00000
+ 216 -13.35558 1.00000 -13.35558 1.00000
+ 217 -13.34655 1.00000 -13.34655 1.00000
+ 218 -13.34204 1.00000 -13.34204 1.00000
+ 219 -13.32499 1.00000 -13.32499 1.00000
+ 220 -13.31476 1.00000 -13.31476 1.00000
+ 221 -13.30445 1.00000 -13.30445 1.00000
+ 222 -13.29532 1.00000 -13.29532 1.00000
+ 223 -13.28365 1.00000 -13.28365 1.00000
+ 224 -13.26185 1.00000 -13.26185 1.00000
+ 225 -13.23589 1.00000 -13.23589 1.00000
+ 226 -13.21600 1.00000 -13.21600 1.00000
+ 227 -13.21454 1.00000 -13.21454 1.00000
+ 228 -13.20252 1.00000 -13.20252 1.00000
+ 229 -13.19601 1.00000 -13.19601 1.00000
+ 230 -13.18498 1.00000 -13.18498 1.00000
+ 231 -13.16711 1.00000 -13.16711 1.00000
+ 232 -13.15382 1.00000 -13.15382 1.00000
+ 233 -13.13869 1.00000 -13.13869 1.00000
+ 234 -13.12744 1.00000 -13.12744 1.00000
+ 235 -13.12404 1.00000 -13.12404 1.00000
+ 236 -13.11091 1.00000 -13.11091 1.00000
+ 237 -13.10339 1.00000 -13.10339 1.00000
+ 238 -13.10235 1.00000 -13.10235 1.00000
+ 239 -13.06910 1.00000 -13.06910 1.00000
+ 240 -13.05856 1.00000 -13.05856 1.00000
+ 241 -13.04821 1.00000 -13.04821 1.00000
+ 242 -13.00997 1.00000 -13.00997 1.00000
+ 243 0.42613 1.00000 0.42613 1.00000
+ 244 0.43963 1.00000 0.43963 1.00000
+ 245 0.44230 1.00000 0.44230 1.00000
+ 246 0.51484 1.00000 0.51484 1.00000
+ 247 0.92175 1.00000 0.92175 1.00000
+ 248 0.92615 1.00000 0.92615 1.00000
+ 249 0.92869 1.00000 0.92869 1.00000
+ 250 0.95502 1.00000 0.95502 1.00000
+ 251 1.23782 1.00000 1.23782 1.00000
+ 252 1.26657 1.00000 1.26657 1.00000
+ 253 1.35313 1.00000 1.35313 1.00000
+ 254 1.40738 1.00000 1.40738 1.00000
+ 255 1.40747 1.00000 1.40747 1.00000
+ 256 1.47487 1.00000 1.47487 1.00000
+ 257 1.49509 1.00000 1.49509 1.00000
+ 258 1.50049 1.00000 1.50049 1.00000
+ 259 1.53181 1.00000 1.53181 1.00000
+ 260 1.58239 1.00000 1.58239 1.00000
+ 261 1.59180 1.00000 1.59180 1.00000
+ 262 1.59698 1.00000 1.59698 1.00000
+ 263 1.61228 1.00000 1.61228 1.00000
+ 264 1.64293 1.00000 1.64293 1.00000
+ 265 1.65105 1.00000 1.65105 1.00000
+ 266 1.65443 1.00000 1.65443 1.00000
+ 267 1.67543 1.00000 1.67543 1.00000
+ 268 1.68807 1.00000 1.68807 1.00000
+ 269 1.72562 1.00000 1.72562 1.00000
+ 270 1.76320 1.00000 1.76320 1.00000
+ 271 1.80379 1.00000 1.80379 1.00000
+ 272 1.83352 1.00000 1.83352 1.00000
+ 273 1.85680 1.00000 1.85680 1.00000
+ 274 1.85815 1.00000 1.85815 1.00000
+ 275 1.87115 1.00000 1.87115 1.00000
+ 276 1.97835 1.00000 1.97835 1.00000
+ 277 2.06588 1.00000 2.06588 1.00000
+ 278 2.10481 1.00000 2.10481 1.00000
+ 279 2.13870 1.00000 2.13870 1.00000
+ 280 2.18300 1.00000 2.18300 1.00000
+ 281 2.19008 1.00000 2.19008 1.00000
+ 282 2.25569 1.00000 2.25569 1.00000
+ 283 2.29436 1.00000 2.29436 1.00000
+ 284 2.38391 1.00000 2.38391 1.00000
+ 285 2.43873 1.00000 2.43873 1.00000
+ 286 2.47867 1.00000 2.47867 1.00000
+ 287 2.49937 1.00000 2.49937 1.00000
+ 288 2.49994 1.00000 2.49994 1.00000
+ 289 2.54406 1.00000 2.54406 1.00000
+ 290 2.57088 1.00000 2.57088 1.00000
+ 291 2.59438 1.00000 2.59438 1.00000
+ 292 2.68697 1.00000 2.68697 1.00000
+ 293 2.71542 1.00000 2.71542 1.00000
+ 294 2.72518 1.00000 2.72518 1.00000
+ 295 2.79898 1.00000 2.79898 1.00000
+ 296 2.82195 1.00000 2.82195 1.00000
+ 297 2.84714 1.00000 2.84714 1.00000
+ 298 2.88370 1.00000 2.88370 1.00000
+ 299 2.97512 1.00000 2.97512 1.00000
+ 300 3.01852 1.00000 3.01852 1.00000
+ 301 3.03981 1.00000 3.03981 1.00000
+ 302 3.16896 1.00000 3.16896 1.00000
+ 303 3.24441 1.00000 3.24441 1.00000
+ 304 3.26018 1.00000 3.26018 1.00000
+ 305 3.37164 1.00000 3.37164 1.00000
+ 306 3.37744 1.00000 3.37744 1.00000
+ 307 3.44043 1.00000 3.44043 1.00000
+ 308 3.44146 1.00000 3.44146 1.00000
+ 309 3.51286 1.00000 3.51286 1.00000
+ 310 3.60813 1.00000 3.60813 1.00000
+ 311 3.63090 1.00000 3.63090 1.00000
+ 312 3.67043 1.00000 3.67043 1.00000
+ 313 3.73954 1.00000 3.73954 1.00000
+ 314 3.99686 1.00000 3.99686 1.00000
+ 315 4.03108 1.00000 4.03108 1.00000
+ 316 4.06540 1.00000 4.06540 1.00000
+ 317 4.11942 1.00000 4.11942 1.00000
+ 318 4.12191 1.00000 4.12191 1.00000
+ 319 4.12973 1.00000 4.12973 1.00000
+ 320 4.13839 1.00000 4.13839 1.00000
+ 321 4.14958 1.00000 4.14958 1.00000
+ 322 4.16768 1.00000 4.16768 1.00000
+ 323 4.19269 1.00000 4.19269 1.00000
+ 324 4.22060 1.00000 4.22060 1.00000
+ 325 4.23255 1.00000 4.23255 1.00000
+ 326 4.23507 1.00000 4.23507 1.00000
+ 327 4.26695 1.00000 4.26695 1.00000
+ 328 4.32042 1.00000 4.32042 1.00000
+ 329 4.33970 1.00000 4.33970 1.00000
+ 330 4.35509 1.00000 4.35509 1.00000
+ 331 4.36121 1.00000 4.36121 1.00000
+ 332 4.39193 1.00000 4.39193 1.00000
+ 333 4.40737 1.00000 4.40737 1.00000
+ 334 4.40877 1.00000 4.40877 1.00000
+ 335 4.41785 1.00000 4.41785 1.00000
+ 336 4.42217 1.00000 4.42217 1.00000
+ 337 4.44087 1.00000 4.44087 1.00000
+ 338 4.44701 1.00000 4.44701 1.00000
+ 339 4.45530 1.00000 4.45530 1.00000
+ 340 4.47213 1.00000 4.47213 1.00000
+ 341 4.49239 1.00000 4.49239 1.00000
+ 342 4.49668 1.00000 4.49668 1.00000
+ 343 4.52928 1.00000 4.52928 1.00000
+ 344 4.54289 1.00000 4.54289 1.00000
+ 345 4.55648 1.00000 4.55648 1.00000
+ 346 4.56296 1.00000 4.56296 1.00000
+ 347 4.58480 1.00000 4.58480 1.00000
+ 348 4.63251 1.00000 4.63251 1.00000
+ 349 4.65221 1.00000 4.65221 1.00000
+ 350 4.65995 1.00000 4.65995 1.00000
+ 351 4.68859 1.00000 4.68859 1.00000
+ 352 4.69202 1.00000 4.69202 1.00000
+ 353 4.73152 1.00000 4.73152 1.00000
+ 354 4.73258 1.00000 4.73258 1.00000
+ 355 4.74722 1.00000 4.74722 1.00000
+ 356 4.75613 1.00000 4.75613 1.00000
+ 357 4.76778 1.00000 4.76778 1.00000
+ 358 4.77310 1.00000 4.77310 1.00000
+ 359 4.80165 1.00000 4.80165 1.00000
+ 360 4.82674 1.00000 4.82674 1.00000
+ 361 4.84679 1.00000 4.84679 1.00000
+ 362 4.85522 1.00000 4.85522 1.00000
+ 363 4.91599 1.00000 4.91599 1.00000
+ 364 4.97236 1.00000 4.97236 1.00000
+ 365 4.97556 1.00000 4.97556 1.00000
+ 366 4.98552 1.00000 4.98552 1.00000
+ 367 4.98978 1.00000 4.98978 1.00000
+ 368 5.00236 1.00000 5.00236 1.00000
+ 369 5.00729 1.00000 5.00729 1.00000
+ 370 5.06813 1.00000 5.06813 1.00000
+ 371 5.07159 1.00000 5.07159 1.00000
+ 372 5.10647 1.00000 5.10647 1.00000
+ 373 5.18951 1.00000 5.18951 1.00000
+ 374 5.19135 1.00000 5.19135 1.00000
+ 375 5.22457 1.00000 5.22457 1.00000
+ 376 5.23019 1.00000 5.23019 1.00000
+ 377 5.29088 1.00000 5.29088 1.00000
+ 378 5.29571 1.00000 5.29571 1.00000
+ 379 5.34072 1.00000 5.34072 1.00000
+ 380 5.42675 1.00000 5.42675 1.00000
+ 381 5.43748 1.00000 5.43748 1.00000
+ 382 5.44576 1.00000 5.44576 1.00000
+ 383 5.46884 1.00000 5.46884 1.00000
+ 384 6.88850 1.00000 6.88850 1.00000
+ 385 9.35592 0.49987 9.35592 0.49987
+ 386 10.31211 0.00007 10.31211 0.00007
+ 387 10.37504 0.00004 10.37504 0.00004
+ 388 10.45041 0.00002 10.45041 0.00002
+ 389 11.81449 0.00000 11.81449 0.00000
+ 390 12.02027 0.00000 12.02027 0.00000
+ 391 12.30114 0.00000 12.30114 0.00000
+ 392 12.40181 0.00000 12.40181 0.00000
+ 393 12.41423 0.00000 12.41423 0.00000
+ 394 12.52309 0.00000 12.52309 0.00000
+ 395 12.62685 0.00000 12.62685 0.00000
+ 396 12.68072 0.00000 12.68072 0.00000
+ 397 12.68564 0.00000 12.68564 0.00000
+ 398 12.84729 0.00000 12.84729 0.00000
+ 399 13.00165 0.00000 13.00165 0.00000
+ 400 13.03283 0.00000 13.03283 0.00000
+ 401 13.26115 0.00000 13.26115 0.00000
+ 402 13.26599 0.00000 13.26599 0.00000
+ 403 13.49576 0.00000 13.49576 0.00000
+ 404 13.70438 0.00000 13.70438 0.00000
+ 405 13.71354 0.00000 13.71354 0.00000
+ 406 13.96812 0.00000 13.96812 0.00000
+ 407 14.02268 0.00000 14.02268 0.00000
+ 408 14.03449 0.00000 14.03449 0.00000
+ 409 14.06534 0.00000 14.06534 0.00000
+ 410 14.08822 0.00000 14.08822 0.00000
+ 411 14.11801 0.00000 14.11801 0.00000
+ 412 14.14136 0.00000 14.14136 0.00000
+ 413 14.35891 0.00000 14.35891 0.00000
+ 414 14.45084 0.00000 14.45084 0.00000
+ 415 14.50955 0.00000 14.50955 0.00000
+ 416 14.69999 0.00000 14.69999 0.00000
+ 417 14.72078 0.00000 14.72078 0.00000
+ 418 14.82333 0.00000 14.82333 0.00000
+ 419 14.86306 0.00000 14.86306 0.00000
+ 420 14.90701 0.00000 14.90701 0.00000
+ 421 15.01134 0.00000 15.01134 0.00000
+ 422 15.01994 0.00000 15.01994 0.00000
+ 423 15.13326 0.00000 15.13326 0.00000
+ 424 15.25046 0.00000 15.25046 0.00000
+ 425 15.30533 0.00000 15.30533 0.00000
+ 426 15.38165 0.00000 15.38165 0.00000
+ 427 15.43745 0.00000 15.43745 0.00000
+ 428 15.44520 0.00000 15.44520 0.00000
+ 429 15.46034 0.00000 15.46034 0.00000
+ 430 15.53096 0.00000 15.53096 0.00000
+ 431 15.54252 0.00000 15.54252 0.00000
+ 432 15.61463 0.00000 15.61463 0.00000
+ 433 15.68203 0.00000 15.68203 0.00000
+ 434 15.74255 0.00000 15.74255 0.00000
+ 435 15.84467 0.00000 15.84467 0.00000
+ 436 15.90650 0.00000 15.90650 0.00000
+ 437 15.95451 0.00000 15.95451 0.00000
+ 438 16.24289 0.00000 16.24289 0.00000
+ 439 16.28238 0.00000 16.28238 0.00000
+ 440 16.30736 0.00000 16.30736 0.00000
+ 441 16.34293 0.00000 16.34293 0.00000
+ 442 16.36963 0.00000 16.36963 0.00000
+ 443 16.47272 0.00000 16.47272 0.00000
+ 444 16.49991 0.00000 16.49991 0.00000
+ 445 16.50238 0.00000 16.50238 0.00000
+ 446 16.54237 0.00000 16.54237 0.00000
+ 447 16.58220 0.00000 16.58220 0.00000
+ 448 16.60436 0.00000 16.60436 0.00000
+ 449 16.70752 0.00000 16.70752 0.00000
+ 450 16.76617 0.00000 16.76617 0.00000
+ 451 16.78869 0.00000 16.78869 0.00000
+ 452 16.89537 0.00000 16.89537 0.00000
+ 453 16.96327 0.00000 16.96327 0.00000
+ 454 17.01858 0.00000 17.01858 0.00000
+ 455 17.03432 0.00000 17.03432 0.00000
+ 456 17.03732 0.00000 17.03732 0.00000
+ 457 17.09663 0.00000 17.09663 0.00000
+ 458 17.12983 0.00000 17.12983 0.00000
+ 459 17.13888 0.00000 17.13888 0.00000
+ 460 17.14383 0.00000 17.14383 0.00000
+ 461 17.17145 0.00000 17.17145 0.00000
+ 462 17.25912 0.00000 17.25912 0.00000
+ 463 17.29018 0.00000 17.29018 0.00000
+ 464 17.29861 0.00000 17.29861 0.00000
+ 465 17.34888 0.00000 17.34888 0.00000
+ 466 17.49412 0.00000 17.49412 0.00000
+
+Fermi level: 9.35587
+
+Gap: 2.467 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02539 -0.00312 -0.01375
+ 1 Mg 0.00885 -0.01712 -0.01131
+ 2 Mg 0.02197 -0.02007 -0.05406
+ 3 Mg -0.01276 0.03083 -0.04204
+ 4 Mg -0.00885 0.01712 0.01131
+ 5 Mg 0.04126 -0.00799 -0.04224
+ 6 Mg -0.02539 0.00312 0.01375
+ 7 Mg 0.02463 -0.00513 0.01126
+ 8 Mg 0.05359 0.02402 -0.01012
+ 9 Mg 0.01276 -0.03083 0.04204
+ 10 Mg -0.03036 -0.02742 -0.00981
+ 11 Mg -0.02197 0.02007 0.05406
+ 12 Mg -0.01083 -0.00733 0.04256
+ 13 Mg -0.01400 0.01992 0.03430
+ 14 Mg 0.03588 -0.05083 0.04943
+ 15 Mg -0.00970 -0.00132 -0.00194
+ 16 Mg 0.00169 0.00958 -0.02579
+ 17 Mg 0.02329 0.01135 -0.01312
+ 18 Mg 0.00067 0.04543 0.01513
+ 19 Mg -0.00358 -0.00092 0.00927
+ 20 Mg 0.03007 -0.00088 0.05420
+ 21 Mg 0.02710 -0.00162 -0.00400
+ 22 Mg -0.04251 -0.00168 -0.01310
+ 23 Mg 0.05066 0.03235 0.01397
+ 24 Mg -0.00078 0.04888 0.01355
+ 25 Mg 0.01645 0.00898 -0.02004
+ 26 Mg 0.00945 0.02021 0.00121
+ 27 Mg 0.00358 0.00092 -0.00927
+ 28 Mg -0.00067 -0.04543 -0.01513
+ 29 Mg -0.00169 -0.00958 0.02579
+ 30 Mg 0.00970 0.00132 0.00194
+ 31 Mg -0.03588 0.05083 -0.04943
+ 32 Mg 0.03625 -0.02686 0.02908
+ 33 Mg -0.01645 -0.00898 0.02004
+ 34 Mg 0.00078 -0.04888 -0.01355
+ 35 Mg 0.04251 0.00168 0.01310
+ 36 Mg -0.02710 0.00162 0.00400
+ 37 Mg -0.03007 0.00088 -0.05420
+ 38 Mg -0.05359 -0.02402 0.01012
+ 39 Mg -0.02463 0.00513 -0.01126
+ 40 Mg -0.00945 -0.02021 -0.00121
+ 41 Mg -0.04126 0.00799 0.04224
+ 42 Mg 0.01400 -0.01992 -0.03431
+ 43 Mg 0.01083 0.00733 -0.04256
+ 44 Mg -0.03625 0.02686 -0.02908
+ 45 Mg 0.03036 0.02742 0.00981
+ 46 Mg -0.02329 -0.01135 0.01312
+ 47 Mg -0.05066 -0.03235 -0.01397
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.02937 0.00809 0.00050
+ 50 O -0.07550 0.04474 0.02012
+ 51 O 0.00579 0.01846 0.00926
+ 52 O 0.04291 -0.00077 0.00132
+ 53 O -0.03281 -0.00555 0.01811
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O 0.01843 -0.04104 0.00530
+ 56 O -0.04291 0.00076 -0.00133
+ 57 O -0.02447 0.01428 -0.00168
+ 58 O 0.05609 0.00948 -0.03097
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O -0.00558 0.04321 -0.01239
+ 61 O 0.07550 -0.04475 -0.02012
+ 62 O -0.00722 -0.01963 0.01918
+ 63 O 0.00000 0.00000 0.00000
+ 64 O -0.02937 -0.00809 -0.00050
+ 65 O -0.03097 -0.00523 0.01710
+ 66 O 0.00558 -0.04321 0.01239
+ 67 O 0.03872 -0.06645 0.04979
+ 68 O -0.01195 0.02467 0.01392
+ 69 O -0.00579 -0.01846 -0.00926
+ 70 O -0.01204 -0.00204 0.00665
+ 71 O -0.01843 0.04104 -0.00530
+ 72 O -0.01307 0.00385 -0.02250
+ 73 O -0.01125 -0.02860 -0.00111
+ 74 O 0.03281 0.00555 -0.01811
+ 75 O 0.01632 -0.00036 -0.02572
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O 0.02017 0.01143 -0.03615
+ 78 O 0.01125 0.02860 0.00111
+ 79 O 0.01307 -0.00385 0.02250
+ 80 O -0.05609 -0.00948 0.03097
+ 81 O -0.00010 -0.01750 -0.01240
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.04306 -0.06479 0.04534
+ 84 O 0.01195 -0.02467 -0.01392
+ 85 O -0.03872 0.06645 -0.04979
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O 0.03097 0.00523 -0.01710
+ 88 O 0.04306 0.06478 -0.04534
+ 89 O 0.00722 0.01963 -0.01918
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.01204 0.00204 -0.00665
+ 92 O -0.02017 -0.01143 0.03615
+ 93 O 0.02447 -0.01428 0.00168
+ 94 O -0.01632 0.00036 0.02572
+ 95 O 0.00010 0.01750 0.01240
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.275860 0.132786 7.779417 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.570164 -2.172269 7.107474 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.184400 5.255906 7.783923 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.411316 2.912161 7.061976 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.851438 0.138646 7.836543 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.660546 0.584187 6.336072 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.557134 -2.166409 7.164600 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.001237 -1.725500 5.716839 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.491470 -1.286006 4.258290 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.026134 5.222331 7.882041 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.608819 5.659414 6.445571 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.746950 2.878587 7.160095 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.830781 3.351315 5.674195 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.824151 3.768636 4.273709 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469766 0.527180 6.446626 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.896730 0.965925 4.992390 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.734654 1.432080 3.543696 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.203570 -1.719079 5.703629 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581320 -1.325030 4.270154 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003370 -0.814919 2.816660 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.572491 5.671500 6.396403 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.125475 6.220583 5.266999 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.545631 6.536600 3.543167 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325792 3.314491 5.736439 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.861070 3.523527 4.450038 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.128296 4.026125 2.778554 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.028402 1.013712 4.978588 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.440820 1.395955 3.587919 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856131 1.906066 2.134425 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.172105 -0.851045 2.860883 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.540720 -0.384890 1.412188 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032315 0.053855 -0.042047 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.215915 6.108399 4.988155 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.847021 6.723026 3.626025 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.142344 7.225625 1.954541 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.264357 4.212551 2.861412 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.844200 4.528569 1.137580 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.853766 5.077651 0.008176 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.928920 1.867041 2.146288 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.438688 2.306535 0.687740 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.721400 -0.432677 1.425991 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.097996 -0.003152 0.068507 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.206926 6.980516 2.130870 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.549506 7.397836 0.730384 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.815162 4.640752 1.416424 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.327544 5.089738 -0.040992 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.546232 2.300115 0.700950 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705285 7.434660 0.668140 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303061 -0.205212 4.638095 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.482448 7.764334 3.927592 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.418473 4.939549 4.635593 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.078250 2.610489 3.944185 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.786636 -0.132966 4.585380 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.826184 7.687362 3.884214 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.952827 8.138662 2.460394 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.250591 8.531828 1.124562 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.647987 4.950756 4.586478 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.038301 2.638095 3.904145 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.548629 2.984817 2.476987 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.076009 3.503288 1.080071 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865611 0.786248 1.766484 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.816920 1.152270 0.387818 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.680424 8.111056 2.500434 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.946389 8.719106 0.955359 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.680090 6.395121 8.146563 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.699748 5.809602 1.768986 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014325 6.245923 0.356480 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.544909 3.061789 2.520365 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.004590 3.504327 1.081291 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.590410 1.299148 8.235221 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.224086 0.714001 1.819199 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.696243 1.219280 0.352206 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.502541 6.371382 8.232306 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.284491 6.835345 6.708797 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.714135 7.244825 5.323288 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.366713 5.798395 1.818101 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.841730 6.239190 0.365956 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.479964 1.289676 8.013296 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.194811 1.739372 6.797455 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.665115 2.030045 5.449219 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.379470 -0.571235 6.016760 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.957487 6.844817 6.930721 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.357283 7.245863 5.324507 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295600 4.503228 6.048099 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.065091 1.763111 6.711711 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.531866 2.217323 5.280017 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.741208 -0.638245 6.052372 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.876995 4.509961 6.038622 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:09:13 69.450691 -4.34 -0.0000
+iter: 2 18:09:18 69.450647 -5.38 -4.01c -0.0000
+iter: 3 18:09:22 69.450684c -6.41 -4.03c +0.0000
+iter: 4 18:09:27 69.450743c -6.27 -4.09c +0.0000
+iter: 5 18:09:31 69.450750c -7.06 -4.40c +0.0000
+iter: 6 18:09:36 69.450752c -7.43c -4.70c -0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (-0.817076, -6.970948, -3.614478) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.232352
+Potential: +1762.564819
+External: +0.000000
+XC: -507.825499
+Entropy (-ST): -0.138900
+Local: +10.013234
+SIC: +0.000000
+--------------------------
+Free energy: +69.381302
+Extrapolated: +69.450752
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74349 1.00000 -68.74349 1.00000
+ 1 -67.27431 1.00000 -67.27431 1.00000
+ 2 -67.27418 1.00000 -67.27418 1.00000
+ 3 -67.27391 1.00000 -67.27391 1.00000
+ 4 -67.27326 1.00000 -67.27326 1.00000
+ 5 -67.23518 1.00000 -67.23518 1.00000
+ 6 -67.23496 1.00000 -67.23496 1.00000
+ 7 -66.77066 1.00000 -66.77066 1.00000
+ 8 -66.76977 1.00000 -66.76977 1.00000
+ 9 -66.76929 1.00000 -66.76929 1.00000
+ 10 -66.76899 1.00000 -66.76899 1.00000
+ 11 -66.72443 1.00000 -66.72443 1.00000
+ 12 -66.72391 1.00000 -66.72391 1.00000
+ 13 -66.72344 1.00000 -66.72344 1.00000
+ 14 -66.72335 1.00000 -66.72335 1.00000
+ 15 -66.71388 1.00000 -66.71388 1.00000
+ 16 -66.71319 1.00000 -66.71319 1.00000
+ 17 -66.71241 1.00000 -66.71241 1.00000
+ 18 -66.71155 1.00000 -66.71155 1.00000
+ 19 -66.71130 1.00000 -66.71130 1.00000
+ 20 -66.71119 1.00000 -66.71119 1.00000
+ 21 -66.71061 1.00000 -66.71061 1.00000
+ 22 -66.70998 1.00000 -66.70998 1.00000
+ 23 -66.70089 1.00000 -66.70089 1.00000
+ 24 -66.70026 1.00000 -66.70026 1.00000
+ 25 -66.69983 1.00000 -66.69983 1.00000
+ 26 -66.69980 1.00000 -66.69980 1.00000
+ 27 -66.68751 1.00000 -66.68751 1.00000
+ 28 -66.68747 1.00000 -66.68747 1.00000
+ 29 -66.68687 1.00000 -66.68687 1.00000
+ 30 -66.68684 1.00000 -66.68684 1.00000
+ 31 -66.64527 1.00000 -66.64527 1.00000
+ 32 -66.64359 1.00000 -66.64359 1.00000
+ 33 -66.64349 1.00000 -66.64349 1.00000
+ 34 -66.64219 1.00000 -66.64219 1.00000
+ 35 -66.59011 1.00000 -66.59011 1.00000
+ 36 -66.58962 1.00000 -66.58962 1.00000
+ 37 -66.58927 1.00000 -66.58927 1.00000
+ 38 -66.58922 1.00000 -66.58922 1.00000
+ 39 -66.55789 1.00000 -66.55789 1.00000
+ 40 -66.55767 1.00000 -66.55767 1.00000
+ 41 -66.51559 1.00000 -66.51559 1.00000
+ 42 -66.51533 1.00000 -66.51533 1.00000
+ 43 -66.49053 1.00000 -66.49053 1.00000
+ 44 -66.48985 1.00000 -66.48985 1.00000
+ 45 -66.48820 1.00000 -66.48820 1.00000
+ 46 -66.48807 1.00000 -66.48807 1.00000
+ 47 -66.47174 1.00000 -66.47174 1.00000
+ 48 -66.47170 1.00000 -66.47170 1.00000
+ 49 -35.49494 1.00000 -35.49494 1.00000
+ 50 -35.49138 1.00000 -35.49138 1.00000
+ 51 -35.49062 1.00000 -35.49062 1.00000
+ 52 -34.07096 1.00000 -34.07096 1.00000
+ 53 -34.06777 1.00000 -34.06777 1.00000
+ 54 -34.06321 1.00000 -34.06321 1.00000
+ 55 -34.06269 1.00000 -34.06269 1.00000
+ 56 -34.03312 1.00000 -34.03312 1.00000
+ 57 -34.02720 1.00000 -34.02720 1.00000
+ 58 -33.98610 1.00000 -33.98610 1.00000
+ 59 -33.98572 1.00000 -33.98572 1.00000
+ 60 -33.98545 1.00000 -33.98545 1.00000
+ 61 -33.98497 1.00000 -33.98497 1.00000
+ 62 -33.98326 1.00000 -33.98326 1.00000
+ 63 -33.97938 1.00000 -33.97938 1.00000
+ 64 -33.97926 1.00000 -33.97926 1.00000
+ 65 -33.97584 1.00000 -33.97584 1.00000
+ 66 -33.94577 1.00000 -33.94577 1.00000
+ 67 -33.94550 1.00000 -33.94550 1.00000
+ 68 -33.93973 1.00000 -33.93973 1.00000
+ 69 -33.93961 1.00000 -33.93961 1.00000
+ 70 -33.53760 1.00000 -33.53760 1.00000
+ 71 -33.53070 1.00000 -33.53070 1.00000
+ 72 -33.53048 1.00000 -33.53048 1.00000
+ 73 -33.52628 1.00000 -33.52628 1.00000
+ 74 -33.52468 1.00000 -33.52468 1.00000
+ 75 -33.51966 1.00000 -33.51966 1.00000
+ 76 -33.50917 1.00000 -33.50917 1.00000
+ 77 -33.50912 1.00000 -33.50912 1.00000
+ 78 -33.50859 1.00000 -33.50859 1.00000
+ 79 -33.49902 1.00000 -33.49902 1.00000
+ 80 -33.49795 1.00000 -33.49795 1.00000
+ 81 -33.49669 1.00000 -33.49669 1.00000
+ 82 -33.49472 1.00000 -33.49472 1.00000
+ 83 -33.49408 1.00000 -33.49408 1.00000
+ 84 -33.48461 1.00000 -33.48461 1.00000
+ 85 -33.48251 1.00000 -33.48251 1.00000
+ 86 -33.48134 1.00000 -33.48134 1.00000
+ 87 -33.47589 1.00000 -33.47589 1.00000
+ 88 -33.47300 1.00000 -33.47300 1.00000
+ 89 -33.47275 1.00000 -33.47275 1.00000
+ 90 -33.47221 1.00000 -33.47221 1.00000
+ 91 -33.47095 1.00000 -33.47095 1.00000
+ 92 -33.47049 1.00000 -33.47049 1.00000
+ 93 -33.47043 1.00000 -33.47043 1.00000
+ 94 -33.46910 1.00000 -33.46910 1.00000
+ 95 -33.46596 1.00000 -33.46596 1.00000
+ 96 -33.46498 1.00000 -33.46498 1.00000
+ 97 -33.46480 1.00000 -33.46480 1.00000
+ 98 -33.46367 1.00000 -33.46367 1.00000
+ 99 -33.46324 1.00000 -33.46324 1.00000
+ 100 -33.46146 1.00000 -33.46146 1.00000
+ 101 -33.45728 1.00000 -33.45728 1.00000
+ 102 -33.45550 1.00000 -33.45550 1.00000
+ 103 -33.45459 1.00000 -33.45459 1.00000
+ 104 -33.45401 1.00000 -33.45401 1.00000
+ 105 -33.45319 1.00000 -33.45319 1.00000
+ 106 -33.44991 1.00000 -33.44991 1.00000
+ 107 -33.44965 1.00000 -33.44965 1.00000
+ 108 -33.44859 1.00000 -33.44859 1.00000
+ 109 -33.44768 1.00000 -33.44768 1.00000
+ 110 -33.44309 1.00000 -33.44309 1.00000
+ 111 -33.44278 1.00000 -33.44278 1.00000
+ 112 -33.44121 1.00000 -33.44121 1.00000
+ 113 -33.44077 1.00000 -33.44077 1.00000
+ 114 -33.44049 1.00000 -33.44049 1.00000
+ 115 -33.43994 1.00000 -33.43994 1.00000
+ 116 -33.43840 1.00000 -33.43840 1.00000
+ 117 -33.43629 1.00000 -33.43629 1.00000
+ 118 -33.43497 1.00000 -33.43497 1.00000
+ 119 -33.43347 1.00000 -33.43347 1.00000
+ 120 -33.43199 1.00000 -33.43199 1.00000
+ 121 -33.43169 1.00000 -33.43169 1.00000
+ 122 -33.43161 1.00000 -33.43161 1.00000
+ 123 -33.43008 1.00000 -33.43008 1.00000
+ 124 -33.42829 1.00000 -33.42829 1.00000
+ 125 -33.42820 1.00000 -33.42820 1.00000
+ 126 -33.42349 1.00000 -33.42349 1.00000
+ 127 -33.42322 1.00000 -33.42322 1.00000
+ 128 -33.42276 1.00000 -33.42276 1.00000
+ 129 -33.42032 1.00000 -33.42032 1.00000
+ 130 -33.42014 1.00000 -33.42014 1.00000
+ 131 -33.41757 1.00000 -33.41757 1.00000
+ 132 -33.41751 1.00000 -33.41751 1.00000
+ 133 -33.41159 1.00000 -33.41159 1.00000
+ 134 -33.41070 1.00000 -33.41070 1.00000
+ 135 -33.41014 1.00000 -33.41014 1.00000
+ 136 -33.40938 1.00000 -33.40938 1.00000
+ 137 -33.40775 1.00000 -33.40775 1.00000
+ 138 -33.40744 1.00000 -33.40744 1.00000
+ 139 -33.40738 1.00000 -33.40738 1.00000
+ 140 -33.40675 1.00000 -33.40675 1.00000
+ 141 -33.40328 1.00000 -33.40328 1.00000
+ 142 -33.39993 1.00000 -33.39993 1.00000
+ 143 -33.39660 1.00000 -33.39660 1.00000
+ 144 -33.39069 1.00000 -33.39069 1.00000
+ 145 -33.38935 1.00000 -33.38935 1.00000
+ 146 -33.38872 1.00000 -33.38872 1.00000
+ 147 -33.38455 1.00000 -33.38455 1.00000
+ 148 -33.37626 1.00000 -33.37626 1.00000
+ 149 -33.37087 1.00000 -33.37087 1.00000
+ 150 -33.36820 1.00000 -33.36820 1.00000
+ 151 -33.36708 1.00000 -33.36708 1.00000
+ 152 -33.35242 1.00000 -33.35242 1.00000
+ 153 -33.34709 1.00000 -33.34709 1.00000
+ 154 -33.32663 1.00000 -33.32663 1.00000
+ 155 -33.32661 1.00000 -33.32661 1.00000
+ 156 -33.32591 1.00000 -33.32591 1.00000
+ 157 -33.32572 1.00000 -33.32572 1.00000
+ 158 -33.32501 1.00000 -33.32501 1.00000
+ 159 -33.32490 1.00000 -33.32490 1.00000
+ 160 -33.32485 1.00000 -33.32485 1.00000
+ 161 -33.32349 1.00000 -33.32349 1.00000
+ 162 -33.32068 1.00000 -33.32068 1.00000
+ 163 -33.32017 1.00000 -33.32017 1.00000
+ 164 -33.31966 1.00000 -33.31966 1.00000
+ 165 -33.31927 1.00000 -33.31927 1.00000
+ 166 -33.29601 1.00000 -33.29601 1.00000
+ 167 -33.29537 1.00000 -33.29537 1.00000
+ 168 -33.29413 1.00000 -33.29413 1.00000
+ 169 -33.29280 1.00000 -33.29280 1.00000
+ 170 -33.28977 1.00000 -33.28977 1.00000
+ 171 -33.28935 1.00000 -33.28935 1.00000
+ 172 -33.25532 1.00000 -33.25532 1.00000
+ 173 -33.25455 1.00000 -33.25455 1.00000
+ 174 -33.25243 1.00000 -33.25243 1.00000
+ 175 -33.25188 1.00000 -33.25188 1.00000
+ 176 -33.24718 1.00000 -33.24718 1.00000
+ 177 -33.24543 1.00000 -33.24543 1.00000
+ 178 -33.24052 1.00000 -33.24052 1.00000
+ 179 -33.23863 1.00000 -33.23863 1.00000
+ 180 -33.22813 1.00000 -33.22813 1.00000
+ 181 -33.22809 1.00000 -33.22809 1.00000
+ 182 -33.22727 1.00000 -33.22727 1.00000
+ 183 -33.22686 1.00000 -33.22686 1.00000
+ 184 -33.22041 1.00000 -33.22041 1.00000
+ 185 -33.21915 1.00000 -33.21915 1.00000
+ 186 -33.21743 1.00000 -33.21743 1.00000
+ 187 -33.21665 1.00000 -33.21665 1.00000
+ 188 -33.21334 1.00000 -33.21334 1.00000
+ 189 -33.21312 1.00000 -33.21312 1.00000
+ 190 -33.21034 1.00000 -33.21034 1.00000
+ 191 -33.21025 1.00000 -33.21025 1.00000
+ 192 -33.20427 1.00000 -33.20427 1.00000
+ 193 -33.20393 1.00000 -33.20393 1.00000
+ 194 -33.19929 1.00000 -33.19929 1.00000
+ 195 -33.19867 1.00000 -33.19867 1.00000
+ 196 -14.35863 1.00000 -14.35863 1.00000
+ 197 -13.93338 1.00000 -13.93338 1.00000
+ 198 -13.87941 1.00000 -13.87941 1.00000
+ 199 -13.86509 1.00000 -13.86509 1.00000
+ 200 -13.84729 1.00000 -13.84729 1.00000
+ 201 -13.84495 1.00000 -13.84495 1.00000
+ 202 -13.81984 1.00000 -13.81984 1.00000
+ 203 -13.75546 1.00000 -13.75546 1.00000
+ 204 -13.74898 1.00000 -13.74898 1.00000
+ 205 -13.72463 1.00000 -13.72463 1.00000
+ 206 -13.68586 1.00000 -13.68586 1.00000
+ 207 -13.67898 1.00000 -13.67898 1.00000
+ 208 -13.60167 1.00000 -13.60167 1.00000
+ 209 -13.58757 1.00000 -13.58757 1.00000
+ 210 -13.54425 1.00000 -13.54425 1.00000
+ 211 -13.51928 1.00000 -13.51928 1.00000
+ 212 -13.50411 1.00000 -13.50411 1.00000
+ 213 -13.44790 1.00000 -13.44790 1.00000
+ 214 -13.41105 1.00000 -13.41105 1.00000
+ 215 -13.37066 1.00000 -13.37066 1.00000
+ 216 -13.35735 1.00000 -13.35735 1.00000
+ 217 -13.34599 1.00000 -13.34599 1.00000
+ 218 -13.34222 1.00000 -13.34222 1.00000
+ 219 -13.32583 1.00000 -13.32583 1.00000
+ 220 -13.31400 1.00000 -13.31400 1.00000
+ 221 -13.30656 1.00000 -13.30656 1.00000
+ 222 -13.29444 1.00000 -13.29444 1.00000
+ 223 -13.28557 1.00000 -13.28557 1.00000
+ 224 -13.26060 1.00000 -13.26060 1.00000
+ 225 -13.23701 1.00000 -13.23701 1.00000
+ 226 -13.21849 1.00000 -13.21849 1.00000
+ 227 -13.21544 1.00000 -13.21544 1.00000
+ 228 -13.20347 1.00000 -13.20347 1.00000
+ 229 -13.19568 1.00000 -13.19568 1.00000
+ 230 -13.18641 1.00000 -13.18641 1.00000
+ 231 -13.16910 1.00000 -13.16910 1.00000
+ 232 -13.15495 1.00000 -13.15495 1.00000
+ 233 -13.14082 1.00000 -13.14082 1.00000
+ 234 -13.12905 1.00000 -13.12905 1.00000
+ 235 -13.12396 1.00000 -13.12396 1.00000
+ 236 -13.11198 1.00000 -13.11198 1.00000
+ 237 -13.10527 1.00000 -13.10527 1.00000
+ 238 -13.10397 1.00000 -13.10397 1.00000
+ 239 -13.06952 1.00000 -13.06952 1.00000
+ 240 -13.05780 1.00000 -13.05780 1.00000
+ 241 -13.04682 1.00000 -13.04682 1.00000
+ 242 -13.00868 1.00000 -13.00868 1.00000
+ 243 0.42548 1.00000 0.42548 1.00000
+ 244 0.43932 1.00000 0.43932 1.00000
+ 245 0.44124 1.00000 0.44124 1.00000
+ 246 0.51436 1.00000 0.51436 1.00000
+ 247 0.91930 1.00000 0.91930 1.00000
+ 248 0.92436 1.00000 0.92436 1.00000
+ 249 0.92704 1.00000 0.92704 1.00000
+ 250 0.95442 1.00000 0.95442 1.00000
+ 251 1.24070 1.00000 1.24070 1.00000
+ 252 1.26919 1.00000 1.26919 1.00000
+ 253 1.35675 1.00000 1.35675 1.00000
+ 254 1.40427 1.00000 1.40427 1.00000
+ 255 1.40495 1.00000 1.40495 1.00000
+ 256 1.47485 1.00000 1.47485 1.00000
+ 257 1.49530 1.00000 1.49530 1.00000
+ 258 1.50152 1.00000 1.50152 1.00000
+ 259 1.53321 1.00000 1.53321 1.00000
+ 260 1.58234 1.00000 1.58234 1.00000
+ 261 1.58885 1.00000 1.58885 1.00000
+ 262 1.59734 1.00000 1.59734 1.00000
+ 263 1.61246 1.00000 1.61246 1.00000
+ 264 1.64194 1.00000 1.64194 1.00000
+ 265 1.64847 1.00000 1.64847 1.00000
+ 266 1.65338 1.00000 1.65338 1.00000
+ 267 1.67427 1.00000 1.67427 1.00000
+ 268 1.68672 1.00000 1.68672 1.00000
+ 269 1.72713 1.00000 1.72713 1.00000
+ 270 1.76168 1.00000 1.76168 1.00000
+ 271 1.80252 1.00000 1.80252 1.00000
+ 272 1.83375 1.00000 1.83375 1.00000
+ 273 1.85492 1.00000 1.85492 1.00000
+ 274 1.85921 1.00000 1.85921 1.00000
+ 275 1.87004 1.00000 1.87004 1.00000
+ 276 1.97773 1.00000 1.97773 1.00000
+ 277 2.06412 1.00000 2.06412 1.00000
+ 278 2.10378 1.00000 2.10378 1.00000
+ 279 2.13926 1.00000 2.13926 1.00000
+ 280 2.18122 1.00000 2.18122 1.00000
+ 281 2.19090 1.00000 2.19090 1.00000
+ 282 2.25597 1.00000 2.25597 1.00000
+ 283 2.29732 1.00000 2.29732 1.00000
+ 284 2.38269 1.00000 2.38269 1.00000
+ 285 2.43975 1.00000 2.43975 1.00000
+ 286 2.47684 1.00000 2.47684 1.00000
+ 287 2.49988 1.00000 2.49988 1.00000
+ 288 2.50200 1.00000 2.50200 1.00000
+ 289 2.54505 1.00000 2.54505 1.00000
+ 290 2.57149 1.00000 2.57149 1.00000
+ 291 2.59483 1.00000 2.59483 1.00000
+ 292 2.68751 1.00000 2.68751 1.00000
+ 293 2.71564 1.00000 2.71564 1.00000
+ 294 2.72549 1.00000 2.72549 1.00000
+ 295 2.79740 1.00000 2.79740 1.00000
+ 296 2.82175 1.00000 2.82175 1.00000
+ 297 2.84768 1.00000 2.84768 1.00000
+ 298 2.88302 1.00000 2.88302 1.00000
+ 299 2.97273 1.00000 2.97273 1.00000
+ 300 3.01963 1.00000 3.01963 1.00000
+ 301 3.03967 1.00000 3.03967 1.00000
+ 302 3.16725 1.00000 3.16725 1.00000
+ 303 3.24269 1.00000 3.24269 1.00000
+ 304 3.26081 1.00000 3.26081 1.00000
+ 305 3.37208 1.00000 3.37208 1.00000
+ 306 3.37824 1.00000 3.37824 1.00000
+ 307 3.43897 1.00000 3.43897 1.00000
+ 308 3.44030 1.00000 3.44030 1.00000
+ 309 3.50893 1.00000 3.50893 1.00000
+ 310 3.60880 1.00000 3.60880 1.00000
+ 311 3.63197 1.00000 3.63197 1.00000
+ 312 3.67222 1.00000 3.67222 1.00000
+ 313 3.73942 1.00000 3.73942 1.00000
+ 314 4.00135 1.00000 4.00135 1.00000
+ 315 4.03576 1.00000 4.03576 1.00000
+ 316 4.06653 1.00000 4.06653 1.00000
+ 317 4.12060 1.00000 4.12060 1.00000
+ 318 4.12166 1.00000 4.12166 1.00000
+ 319 4.13059 1.00000 4.13059 1.00000
+ 320 4.13912 1.00000 4.13912 1.00000
+ 321 4.14965 1.00000 4.14965 1.00000
+ 322 4.17152 1.00000 4.17152 1.00000
+ 323 4.19223 1.00000 4.19223 1.00000
+ 324 4.21881 1.00000 4.21881 1.00000
+ 325 4.23035 1.00000 4.23035 1.00000
+ 326 4.23828 1.00000 4.23828 1.00000
+ 327 4.26731 1.00000 4.26731 1.00000
+ 328 4.32076 1.00000 4.32076 1.00000
+ 329 4.34022 1.00000 4.34022 1.00000
+ 330 4.35443 1.00000 4.35443 1.00000
+ 331 4.36222 1.00000 4.36222 1.00000
+ 332 4.39202 1.00000 4.39202 1.00000
+ 333 4.40667 1.00000 4.40667 1.00000
+ 334 4.40877 1.00000 4.40877 1.00000
+ 335 4.41656 1.00000 4.41656 1.00000
+ 336 4.41945 1.00000 4.41945 1.00000
+ 337 4.44027 1.00000 4.44027 1.00000
+ 338 4.44642 1.00000 4.44642 1.00000
+ 339 4.45499 1.00000 4.45499 1.00000
+ 340 4.47019 1.00000 4.47019 1.00000
+ 341 4.49292 1.00000 4.49292 1.00000
+ 342 4.49577 1.00000 4.49577 1.00000
+ 343 4.52752 1.00000 4.52752 1.00000
+ 344 4.54225 1.00000 4.54225 1.00000
+ 345 4.55890 1.00000 4.55890 1.00000
+ 346 4.56272 1.00000 4.56272 1.00000
+ 347 4.58487 1.00000 4.58487 1.00000
+ 348 4.63351 1.00000 4.63351 1.00000
+ 349 4.65130 1.00000 4.65130 1.00000
+ 350 4.66040 1.00000 4.66040 1.00000
+ 351 4.68866 1.00000 4.68866 1.00000
+ 352 4.69179 1.00000 4.69179 1.00000
+ 353 4.73195 1.00000 4.73195 1.00000
+ 354 4.73269 1.00000 4.73269 1.00000
+ 355 4.74713 1.00000 4.74713 1.00000
+ 356 4.75608 1.00000 4.75608 1.00000
+ 357 4.76790 1.00000 4.76790 1.00000
+ 358 4.77403 1.00000 4.77403 1.00000
+ 359 4.80087 1.00000 4.80087 1.00000
+ 360 4.82490 1.00000 4.82490 1.00000
+ 361 4.84594 1.00000 4.84594 1.00000
+ 362 4.85408 1.00000 4.85408 1.00000
+ 363 4.91538 1.00000 4.91538 1.00000
+ 364 4.97359 1.00000 4.97359 1.00000
+ 365 4.97631 1.00000 4.97631 1.00000
+ 366 4.98503 1.00000 4.98503 1.00000
+ 367 4.98952 1.00000 4.98952 1.00000
+ 368 5.00252 1.00000 5.00252 1.00000
+ 369 5.00632 1.00000 5.00632 1.00000
+ 370 5.06823 1.00000 5.06823 1.00000
+ 371 5.06993 1.00000 5.06993 1.00000
+ 372 5.10796 1.00000 5.10796 1.00000
+ 373 5.18951 1.00000 5.18951 1.00000
+ 374 5.19068 1.00000 5.19068 1.00000
+ 375 5.22248 1.00000 5.22248 1.00000
+ 376 5.22911 1.00000 5.22911 1.00000
+ 377 5.29019 1.00000 5.29019 1.00000
+ 378 5.29551 1.00000 5.29551 1.00000
+ 379 5.34046 1.00000 5.34046 1.00000
+ 380 5.42657 1.00000 5.42657 1.00000
+ 381 5.43804 1.00000 5.43804 1.00000
+ 382 5.44471 1.00000 5.44471 1.00000
+ 383 5.46764 1.00000 5.46764 1.00000
+ 384 6.89005 1.00000 6.89005 1.00000
+ 385 9.35780 0.49988 9.35780 0.49988
+ 386 10.31487 0.00007 10.31487 0.00007
+ 387 10.37907 0.00004 10.37907 0.00004
+ 388 10.45452 0.00002 10.45452 0.00002
+ 389 11.81328 0.00000 11.81328 0.00000
+ 390 12.02414 0.00000 12.02414 0.00000
+ 391 12.30582 0.00000 12.30582 0.00000
+ 392 12.40305 0.00000 12.40305 0.00000
+ 393 12.41527 0.00000 12.41527 0.00000
+ 394 12.52282 0.00000 12.52282 0.00000
+ 395 12.62871 0.00000 12.62871 0.00000
+ 396 12.68189 0.00000 12.68189 0.00000
+ 397 12.68465 0.00000 12.68465 0.00000
+ 398 12.85103 0.00000 12.85103 0.00000
+ 399 13.00296 0.00000 13.00296 0.00000
+ 400 13.03399 0.00000 13.03399 0.00000
+ 401 13.26413 0.00000 13.26413 0.00000
+ 402 13.26657 0.00000 13.26657 0.00000
+ 403 13.49902 0.00000 13.49902 0.00000
+ 404 13.70840 0.00000 13.70840 0.00000
+ 405 13.71397 0.00000 13.71397 0.00000
+ 406 13.97080 0.00000 13.97080 0.00000
+ 407 14.02415 0.00000 14.02415 0.00000
+ 408 14.03276 0.00000 14.03276 0.00000
+ 409 14.06579 0.00000 14.06579 0.00000
+ 410 14.08850 0.00000 14.08850 0.00000
+ 411 14.12104 0.00000 14.12104 0.00000
+ 412 14.14089 0.00000 14.14089 0.00000
+ 413 14.36386 0.00000 14.36386 0.00000
+ 414 14.45678 0.00000 14.45678 0.00000
+ 415 14.51329 0.00000 14.51329 0.00000
+ 416 14.70124 0.00000 14.70124 0.00000
+ 417 14.72199 0.00000 14.72199 0.00000
+ 418 14.82235 0.00000 14.82235 0.00000
+ 419 14.86785 0.00000 14.86785 0.00000
+ 420 14.90645 0.00000 14.90645 0.00000
+ 421 15.01429 0.00000 15.01429 0.00000
+ 422 15.02259 0.00000 15.02259 0.00000
+ 423 15.13470 0.00000 15.13470 0.00000
+ 424 15.25058 0.00000 15.25058 0.00000
+ 425 15.30487 0.00000 15.30487 0.00000
+ 426 15.38315 0.00000 15.38315 0.00000
+ 427 15.43762 0.00000 15.43762 0.00000
+ 428 15.44363 0.00000 15.44363 0.00000
+ 429 15.46072 0.00000 15.46072 0.00000
+ 430 15.53118 0.00000 15.53118 0.00000
+ 431 15.54642 0.00000 15.54642 0.00000
+ 432 15.61791 0.00000 15.61791 0.00000
+ 433 15.68019 0.00000 15.68019 0.00000
+ 434 15.74227 0.00000 15.74227 0.00000
+ 435 15.84828 0.00000 15.84828 0.00000
+ 436 15.90523 0.00000 15.90523 0.00000
+ 437 15.95374 0.00000 15.95374 0.00000
+ 438 16.24076 0.00000 16.24076 0.00000
+ 439 16.28552 0.00000 16.28552 0.00000
+ 440 16.30656 0.00000 16.30656 0.00000
+ 441 16.34883 0.00000 16.34883 0.00000
+ 442 16.36843 0.00000 16.36843 0.00000
+ 443 16.47144 0.00000 16.47144 0.00000
+ 444 16.49826 0.00000 16.49826 0.00000
+ 445 16.50249 0.00000 16.50249 0.00000
+ 446 16.54003 0.00000 16.54003 0.00000
+ 447 16.58287 0.00000 16.58287 0.00000
+ 448 16.60103 0.00000 16.60103 0.00000
+ 449 16.71114 0.00000 16.71114 0.00000
+ 450 16.76298 0.00000 16.76298 0.00000
+ 451 16.79114 0.00000 16.79114 0.00000
+ 452 16.89355 0.00000 16.89355 0.00000
+ 453 16.96370 0.00000 16.96370 0.00000
+ 454 17.01892 0.00000 17.01892 0.00000
+ 455 17.03259 0.00000 17.03259 0.00000
+ 456 17.03944 0.00000 17.03944 0.00000
+ 457 17.09551 0.00000 17.09551 0.00000
+ 458 17.12739 0.00000 17.12739 0.00000
+ 459 17.14162 0.00000 17.14162 0.00000
+ 460 17.14225 0.00000 17.14225 0.00000
+ 461 17.17294 0.00000 17.17294 0.00000
+ 462 17.25787 0.00000 17.25787 0.00000
+ 463 17.28974 0.00000 17.28974 0.00000
+ 464 17.29679 0.00000 17.29679 0.00000
+ 465 17.34701 0.00000 17.34701 0.00000
+ 466 17.49315 0.00000 17.49315 0.00000
+
+Fermi level: 9.35775
+
+Gap: 2.468 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02666 -0.00283 -0.00657
+ 1 Mg 0.00857 -0.01055 -0.00916
+ 2 Mg 0.01447 -0.01125 -0.03841
+ 3 Mg -0.00142 0.01705 -0.03195
+ 4 Mg -0.00857 0.01055 0.00916
+ 5 Mg 0.02714 0.00092 -0.01905
+ 6 Mg -0.02666 0.00283 0.00657
+ 7 Mg 0.02683 -0.00689 0.00760
+ 8 Mg 0.02957 0.00866 -0.01226
+ 9 Mg 0.00142 -0.01705 0.03195
+ 10 Mg -0.01380 -0.01724 -0.00873
+ 11 Mg -0.01447 0.01125 0.03841
+ 12 Mg -0.00326 -0.00227 0.02721
+ 13 Mg -0.00405 0.01422 0.01858
+ 14 Mg 0.01961 -0.03268 0.02551
+ 15 Mg -0.00526 -0.00429 -0.01035
+ 16 Mg 0.00537 0.01234 -0.02538
+ 17 Mg 0.01805 0.01039 -0.01811
+ 18 Mg -0.00030 0.03517 0.01023
+ 19 Mg 0.00485 0.00422 0.01057
+ 20 Mg 0.02116 0.00444 0.03969
+ 21 Mg 0.02637 0.00099 -0.00380
+ 22 Mg -0.02473 -0.00246 -0.01175
+ 23 Mg 0.03619 0.01981 0.01044
+ 24 Mg -0.00101 0.03848 0.00995
+ 25 Mg 0.01658 0.00627 -0.01991
+ 26 Mg 0.00920 0.01355 -0.00065
+ 27 Mg -0.00485 -0.00422 -0.01057
+ 28 Mg 0.00030 -0.03517 -0.01023
+ 29 Mg -0.00537 -0.01234 0.02538
+ 30 Mg 0.00526 0.00429 0.01035
+ 31 Mg -0.01961 0.03268 -0.02551
+ 32 Mg 0.03007 -0.01221 0.01614
+ 33 Mg -0.01658 -0.00627 0.01991
+ 34 Mg 0.00101 -0.03848 -0.00995
+ 35 Mg 0.02473 0.00246 0.01176
+ 36 Mg -0.02637 -0.00099 0.00380
+ 37 Mg -0.02116 -0.00444 -0.03969
+ 38 Mg -0.02957 -0.00866 0.01226
+ 39 Mg -0.02683 0.00689 -0.00760
+ 40 Mg -0.00920 -0.01355 0.00065
+ 41 Mg -0.02714 -0.00092 0.01905
+ 42 Mg 0.00405 -0.01422 -0.01858
+ 43 Mg 0.00326 0.00227 -0.02721
+ 44 Mg -0.03007 0.01221 -0.01614
+ 45 Mg 0.01380 0.01724 0.00873
+ 46 Mg -0.01805 -0.01039 0.01811
+ 47 Mg -0.03619 -0.01981 -0.01044
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.02564 0.01306 0.00215
+ 50 O -0.04591 0.03311 0.01728
+ 51 O 0.01253 0.01846 0.01260
+ 52 O 0.03748 0.00332 0.00275
+ 53 O -0.00880 -0.00149 0.00486
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O 0.01298 -0.03887 0.00417
+ 56 O -0.03748 -0.00332 -0.00275
+ 57 O -0.02369 0.01088 -0.00301
+ 58 O 0.05479 0.00926 -0.03025
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O -0.00682 0.03991 -0.00757
+ 61 O 0.04591 -0.03311 -0.01728
+ 62 O -0.00659 -0.01600 0.01973
+ 63 O 0.00000 0.00000 0.00000
+ 64 O -0.02564 -0.01306 -0.00215
+ 65 O -0.02617 -0.00442 0.01444
+ 66 O 0.00682 -0.03991 0.00757
+ 67 O 0.02234 -0.04583 0.02644
+ 68 O -0.01086 0.01921 0.01329
+ 69 O -0.01253 -0.01846 -0.01260
+ 70 O -0.01381 -0.00233 0.00762
+ 71 O -0.01298 0.03887 -0.00417
+ 72 O -0.01554 0.00174 -0.02762
+ 73 O -0.01157 -0.02300 -0.00091
+ 74 O 0.00880 0.00149 -0.00486
+ 75 O 0.01435 -0.00630 -0.02422
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O 0.01730 0.00594 -0.03299
+ 78 O 0.01157 0.02300 0.00091
+ 79 O 0.01554 -0.00174 0.02762
+ 80 O -0.05479 -0.00926 0.03025
+ 81 O 0.00051 -0.01625 -0.01980
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O -0.02887 -0.04575 0.02400
+ 84 O 0.01086 -0.01921 -0.01329
+ 85 O -0.02234 0.04583 -0.02644
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O 0.02616 0.00442 -0.01444
+ 88 O 0.02887 0.04575 -0.02400
+ 89 O 0.00659 0.01600 -0.01973
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O 0.01381 0.00233 -0.00762
+ 92 O -0.01730 -0.00594 0.03299
+ 93 O 0.02369 -0.01088 0.00301
+ 94 O -0.01435 0.00630 0.02422
+ 95 O -0.00051 0.01625 0.01980
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.276036 0.131920 7.776788 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568789 -2.172409 7.105467 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182364 5.253969 7.783020 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.412999 2.912354 7.061590 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.850063 0.138786 7.838551 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.658618 0.583611 6.336160 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.557311 -2.165543 7.167230 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000395 -1.724863 5.716197 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.490724 -1.284978 4.256727 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.024452 5.222139 7.882428 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.608007 5.659533 6.442895 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.744913 2.880524 7.160998 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.830817 3.350564 5.677091 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.826803 3.769101 4.274473 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469892 0.528985 6.447407 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.895761 0.968759 4.993745 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.733540 1.431774 3.543258 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.205440 -1.717928 5.705324 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581916 -1.322815 4.271911 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004258 -0.818068 2.816330 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.575000 5.671578 6.400971 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.122770 6.220117 5.267038 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.548239 6.536905 3.541730 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327067 3.316988 5.735514 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.860764 3.528639 4.451050 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.127094 4.027251 2.776358 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.030716 1.014476 4.978559 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.441708 1.399103 3.588248 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855535 1.903850 2.132668 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.170991 -0.850739 2.861321 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.541690 -0.387724 1.410834 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032442 0.052051 -0.042828 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.215442 6.107843 4.989731 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845820 6.721900 3.628221 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.142039 7.220512 1.953528 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.266964 4.212246 2.862849 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.841495 4.529034 1.137541 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.856275 5.077573 0.003608 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.928175 1.866013 2.147852 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437846 2.305898 0.688382 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.719086 -0.433441 1.426020 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.096068 -0.002576 0.068419 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.204274 6.980050 2.130106 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.549543 7.398587 0.727488 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.815635 4.641309 1.414848 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.326732 5.089618 -0.038317 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.544362 2.298963 0.699255 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704010 7.432163 0.669065 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303520 -0.200489 4.640223 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.475631 7.767304 3.929752 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.420988 4.939905 4.638480 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.084832 2.610897 3.944899 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.791611 -0.133807 4.588127 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.824389 7.684103 3.883034 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.946245 8.138255 2.459680 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.249690 8.532443 1.121065 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.644484 4.951348 4.584544 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.039348 2.641835 3.903755 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.555446 2.981847 2.474827 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.078610 3.502961 1.082630 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.866069 0.781524 1.764356 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.812311 1.151491 0.390363 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.679377 8.107316 2.500824 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.942947 8.711539 0.959278 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.682221 6.395063 8.150990 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.702263 5.809246 1.766099 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.013700 6.245818 0.356825 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.543115 3.065049 2.521545 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.003269 3.505094 1.079134 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.587795 1.299124 8.231060 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.229062 0.714842 1.816452 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.695908 1.214577 0.350011 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.499738 6.372561 8.226410 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.287106 6.835369 6.712957 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.715456 7.244057 5.325445 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.363210 5.797803 1.820035 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.840687 6.239083 0.362257 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484408 1.284802 8.017353 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.192680 1.739430 6.793027 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661672 2.037612 5.445301 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.374861 -0.570456 6.014216 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953043 6.849690 6.926664 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.359884 7.246190 5.321949 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.294975 4.503333 6.047754 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.062287 1.761932 6.717607 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.530965 2.216708 5.283514 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.741543 -0.633542 6.054568 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.878038 4.510068 6.042322 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:09:44 69.446380 -3.57 -0.0000
+iter: 2 18:09:49 69.446061 -4.57 -3.67 -0.0000
+iter: 3 18:09:53 69.446125c -5.62 -3.67 -0.0000
+iter: 4 18:09:58 69.446484c -5.56 -3.70 -0.0000
+iter: 5 18:10:03 69.446488c -6.06 -4.04c -0.0000
+iter: 6 18:10:07 69.446526c -6.37 -4.23c -0.0000
+iter: 7 18:10:12 69.446526c -7.30 -4.63c -0.0000
+iter: 8 18:10:16 69.446532c -7.13 -4.63c -0.0000
+iter: 9 18:10:21 69.446531c -7.75c -5.07c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.851881, -6.894993, -3.654269) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.682688
+Potential: +1762.889885
+External: +0.000000
+XC: -507.769840
+Entropy (-ST): -0.138920
+Local: +10.078635
+SIC: +0.000000
+--------------------------
+Free energy: +69.377071
+Extrapolated: +69.446531
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74930 1.00000 -68.74930 1.00000
+ 1 -67.26235 1.00000 -67.26235 1.00000
+ 2 -67.26224 1.00000 -67.26224 1.00000
+ 3 -67.26196 1.00000 -67.26196 1.00000
+ 4 -67.26131 1.00000 -67.26131 1.00000
+ 5 -67.21840 1.00000 -67.21840 1.00000
+ 6 -67.21818 1.00000 -67.21818 1.00000
+ 7 -66.78083 1.00000 -66.78083 1.00000
+ 8 -66.77994 1.00000 -66.77994 1.00000
+ 9 -66.77944 1.00000 -66.77944 1.00000
+ 10 -66.77914 1.00000 -66.77914 1.00000
+ 11 -66.73054 1.00000 -66.73054 1.00000
+ 12 -66.73009 1.00000 -66.73009 1.00000
+ 13 -66.72960 1.00000 -66.72960 1.00000
+ 14 -66.72954 1.00000 -66.72954 1.00000
+ 15 -66.71756 1.00000 -66.71756 1.00000
+ 16 -66.71702 1.00000 -66.71702 1.00000
+ 17 -66.71507 1.00000 -66.71507 1.00000
+ 18 -66.71487 1.00000 -66.71487 1.00000
+ 19 -66.71130 1.00000 -66.71130 1.00000
+ 20 -66.71032 1.00000 -66.71032 1.00000
+ 21 -66.70935 1.00000 -66.70935 1.00000
+ 22 -66.70869 1.00000 -66.70869 1.00000
+ 23 -66.70426 1.00000 -66.70426 1.00000
+ 24 -66.70373 1.00000 -66.70373 1.00000
+ 25 -66.70326 1.00000 -66.70326 1.00000
+ 26 -66.70325 1.00000 -66.70325 1.00000
+ 27 -66.67562 1.00000 -66.67562 1.00000
+ 28 -66.67540 1.00000 -66.67540 1.00000
+ 29 -66.67482 1.00000 -66.67482 1.00000
+ 30 -66.67480 1.00000 -66.67480 1.00000
+ 31 -66.65702 1.00000 -66.65702 1.00000
+ 32 -66.65540 1.00000 -66.65540 1.00000
+ 33 -66.65530 1.00000 -66.65530 1.00000
+ 34 -66.65406 1.00000 -66.65406 1.00000
+ 35 -66.59602 1.00000 -66.59602 1.00000
+ 36 -66.59553 1.00000 -66.59553 1.00000
+ 37 -66.59517 1.00000 -66.59517 1.00000
+ 38 -66.59512 1.00000 -66.59512 1.00000
+ 39 -66.56314 1.00000 -66.56314 1.00000
+ 40 -66.56292 1.00000 -66.56292 1.00000
+ 41 -66.52410 1.00000 -66.52410 1.00000
+ 42 -66.52384 1.00000 -66.52384 1.00000
+ 43 -66.47729 1.00000 -66.47729 1.00000
+ 44 -66.47660 1.00000 -66.47660 1.00000
+ 45 -66.47494 1.00000 -66.47494 1.00000
+ 46 -66.47482 1.00000 -66.47482 1.00000
+ 47 -66.47012 1.00000 -66.47012 1.00000
+ 48 -66.47008 1.00000 -66.47008 1.00000
+ 49 -35.50082 1.00000 -35.50082 1.00000
+ 50 -35.49695 1.00000 -35.49695 1.00000
+ 51 -35.49670 1.00000 -35.49670 1.00000
+ 52 -34.05937 1.00000 -34.05937 1.00000
+ 53 -34.05614 1.00000 -34.05614 1.00000
+ 54 -34.05160 1.00000 -34.05160 1.00000
+ 55 -34.05110 1.00000 -34.05110 1.00000
+ 56 -34.01695 1.00000 -34.01695 1.00000
+ 57 -34.01093 1.00000 -34.01093 1.00000
+ 58 -33.97418 1.00000 -33.97418 1.00000
+ 59 -33.97393 1.00000 -33.97393 1.00000
+ 60 -33.97358 1.00000 -33.97358 1.00000
+ 61 -33.97309 1.00000 -33.97309 1.00000
+ 62 -33.97111 1.00000 -33.97111 1.00000
+ 63 -33.96727 1.00000 -33.96727 1.00000
+ 64 -33.96719 1.00000 -33.96719 1.00000
+ 65 -33.96372 1.00000 -33.96372 1.00000
+ 66 -33.92917 1.00000 -33.92917 1.00000
+ 67 -33.92894 1.00000 -33.92894 1.00000
+ 68 -33.92265 1.00000 -33.92265 1.00000
+ 69 -33.92251 1.00000 -33.92251 1.00000
+ 70 -33.54612 1.00000 -33.54612 1.00000
+ 71 -33.53996 1.00000 -33.53996 1.00000
+ 72 -33.53914 1.00000 -33.53914 1.00000
+ 73 -33.53555 1.00000 -33.53555 1.00000
+ 74 -33.53408 1.00000 -33.53408 1.00000
+ 75 -33.52955 1.00000 -33.52955 1.00000
+ 76 -33.51803 1.00000 -33.51803 1.00000
+ 77 -33.51743 1.00000 -33.51743 1.00000
+ 78 -33.51737 1.00000 -33.51737 1.00000
+ 79 -33.50779 1.00000 -33.50779 1.00000
+ 80 -33.50593 1.00000 -33.50593 1.00000
+ 81 -33.50375 1.00000 -33.50375 1.00000
+ 82 -33.50175 1.00000 -33.50175 1.00000
+ 83 -33.49858 1.00000 -33.49858 1.00000
+ 84 -33.48845 1.00000 -33.48845 1.00000
+ 85 -33.48679 1.00000 -33.48679 1.00000
+ 86 -33.48234 1.00000 -33.48234 1.00000
+ 87 -33.47717 1.00000 -33.47717 1.00000
+ 88 -33.47708 1.00000 -33.47708 1.00000
+ 89 -33.47614 1.00000 -33.47614 1.00000
+ 90 -33.47572 1.00000 -33.47572 1.00000
+ 91 -33.47439 1.00000 -33.47439 1.00000
+ 92 -33.47373 1.00000 -33.47373 1.00000
+ 93 -33.47335 1.00000 -33.47335 1.00000
+ 94 -33.47268 1.00000 -33.47268 1.00000
+ 95 -33.46872 1.00000 -33.46872 1.00000
+ 96 -33.46864 1.00000 -33.46864 1.00000
+ 97 -33.46821 1.00000 -33.46821 1.00000
+ 98 -33.46761 1.00000 -33.46761 1.00000
+ 99 -33.46725 1.00000 -33.46725 1.00000
+ 100 -33.46255 1.00000 -33.46255 1.00000
+ 101 -33.46094 1.00000 -33.46094 1.00000
+ 102 -33.45697 1.00000 -33.45697 1.00000
+ 103 -33.45667 1.00000 -33.45667 1.00000
+ 104 -33.45530 1.00000 -33.45530 1.00000
+ 105 -33.45498 1.00000 -33.45498 1.00000
+ 106 -33.45143 1.00000 -33.45143 1.00000
+ 107 -33.45011 1.00000 -33.45011 1.00000
+ 108 -33.44984 1.00000 -33.44984 1.00000
+ 109 -33.44677 1.00000 -33.44677 1.00000
+ 110 -33.44648 1.00000 -33.44648 1.00000
+ 111 -33.44556 1.00000 -33.44556 1.00000
+ 112 -33.44381 1.00000 -33.44381 1.00000
+ 113 -33.44341 1.00000 -33.44341 1.00000
+ 114 -33.44231 1.00000 -33.44231 1.00000
+ 115 -33.44230 1.00000 -33.44230 1.00000
+ 116 -33.44087 1.00000 -33.44087 1.00000
+ 117 -33.43943 1.00000 -33.43943 1.00000
+ 118 -33.43691 1.00000 -33.43691 1.00000
+ 119 -33.43687 1.00000 -33.43687 1.00000
+ 120 -33.43305 1.00000 -33.43305 1.00000
+ 121 -33.43229 1.00000 -33.43229 1.00000
+ 122 -33.43134 1.00000 -33.43134 1.00000
+ 123 -33.43017 1.00000 -33.43017 1.00000
+ 124 -33.42921 1.00000 -33.42921 1.00000
+ 125 -33.42889 1.00000 -33.42889 1.00000
+ 126 -33.42637 1.00000 -33.42637 1.00000
+ 127 -33.42582 1.00000 -33.42582 1.00000
+ 128 -33.42348 1.00000 -33.42348 1.00000
+ 129 -33.42277 1.00000 -33.42277 1.00000
+ 130 -33.41724 1.00000 -33.41724 1.00000
+ 131 -33.41504 1.00000 -33.41504 1.00000
+ 132 -33.41403 1.00000 -33.41403 1.00000
+ 133 -33.40775 1.00000 -33.40775 1.00000
+ 134 -33.40767 1.00000 -33.40767 1.00000
+ 135 -33.40518 1.00000 -33.40518 1.00000
+ 136 -33.40513 1.00000 -33.40513 1.00000
+ 137 -33.40420 1.00000 -33.40420 1.00000
+ 138 -33.40322 1.00000 -33.40322 1.00000
+ 139 -33.40253 1.00000 -33.40253 1.00000
+ 140 -33.40161 1.00000 -33.40161 1.00000
+ 141 -33.40030 1.00000 -33.40030 1.00000
+ 142 -33.39761 1.00000 -33.39761 1.00000
+ 143 -33.39690 1.00000 -33.39690 1.00000
+ 144 -33.39628 1.00000 -33.39628 1.00000
+ 145 -33.39506 1.00000 -33.39506 1.00000
+ 146 -33.39494 1.00000 -33.39494 1.00000
+ 147 -33.39147 1.00000 -33.39147 1.00000
+ 148 -33.38463 1.00000 -33.38463 1.00000
+ 149 -33.38151 1.00000 -33.38151 1.00000
+ 150 -33.37844 1.00000 -33.37844 1.00000
+ 151 -33.37839 1.00000 -33.37839 1.00000
+ 152 -33.36353 1.00000 -33.36353 1.00000
+ 153 -33.35822 1.00000 -33.35822 1.00000
+ 154 -33.33260 1.00000 -33.33260 1.00000
+ 155 -33.33206 1.00000 -33.33206 1.00000
+ 156 -33.33200 1.00000 -33.33200 1.00000
+ 157 -33.33119 1.00000 -33.33119 1.00000
+ 158 -33.33104 1.00000 -33.33104 1.00000
+ 159 -33.33056 1.00000 -33.33056 1.00000
+ 160 -33.33024 1.00000 -33.33024 1.00000
+ 161 -33.32976 1.00000 -33.32976 1.00000
+ 162 -33.32665 1.00000 -33.32665 1.00000
+ 163 -33.32622 1.00000 -33.32622 1.00000
+ 164 -33.32576 1.00000 -33.32576 1.00000
+ 165 -33.32529 1.00000 -33.32529 1.00000
+ 166 -33.30101 1.00000 -33.30101 1.00000
+ 167 -33.30029 1.00000 -33.30029 1.00000
+ 168 -33.29931 1.00000 -33.29931 1.00000
+ 169 -33.29798 1.00000 -33.29798 1.00000
+ 170 -33.29506 1.00000 -33.29506 1.00000
+ 171 -33.29462 1.00000 -33.29462 1.00000
+ 172 -33.26359 1.00000 -33.26359 1.00000
+ 173 -33.26281 1.00000 -33.26281 1.00000
+ 174 -33.26130 1.00000 -33.26130 1.00000
+ 175 -33.26085 1.00000 -33.26085 1.00000
+ 176 -33.25454 1.00000 -33.25454 1.00000
+ 177 -33.25296 1.00000 -33.25296 1.00000
+ 178 -33.22725 1.00000 -33.22725 1.00000
+ 179 -33.22538 1.00000 -33.22538 1.00000
+ 180 -33.21555 1.00000 -33.21555 1.00000
+ 181 -33.21548 1.00000 -33.21548 1.00000
+ 182 -33.21439 1.00000 -33.21439 1.00000
+ 183 -33.21408 1.00000 -33.21408 1.00000
+ 184 -33.21093 1.00000 -33.21093 1.00000
+ 185 -33.21054 1.00000 -33.21054 1.00000
+ 186 -33.20764 1.00000 -33.20764 1.00000
+ 187 -33.20678 1.00000 -33.20678 1.00000
+ 188 -33.20487 1.00000 -33.20487 1.00000
+ 189 -33.20468 1.00000 -33.20468 1.00000
+ 190 -33.20352 1.00000 -33.20352 1.00000
+ 191 -33.20295 1.00000 -33.20295 1.00000
+ 192 -33.19807 1.00000 -33.19807 1.00000
+ 193 -33.19751 1.00000 -33.19751 1.00000
+ 194 -33.19686 1.00000 -33.19686 1.00000
+ 195 -33.19669 1.00000 -33.19669 1.00000
+ 196 -14.35840 1.00000 -14.35840 1.00000
+ 197 -13.92909 1.00000 -13.92909 1.00000
+ 198 -13.87836 1.00000 -13.87836 1.00000
+ 199 -13.86141 1.00000 -13.86141 1.00000
+ 200 -13.84777 1.00000 -13.84777 1.00000
+ 201 -13.84326 1.00000 -13.84326 1.00000
+ 202 -13.81622 1.00000 -13.81622 1.00000
+ 203 -13.76271 1.00000 -13.76271 1.00000
+ 204 -13.74905 1.00000 -13.74905 1.00000
+ 205 -13.72521 1.00000 -13.72521 1.00000
+ 206 -13.68451 1.00000 -13.68451 1.00000
+ 207 -13.67710 1.00000 -13.67710 1.00000
+ 208 -13.59519 1.00000 -13.59519 1.00000
+ 209 -13.58704 1.00000 -13.58704 1.00000
+ 210 -13.54565 1.00000 -13.54565 1.00000
+ 211 -13.52078 1.00000 -13.52078 1.00000
+ 212 -13.50655 1.00000 -13.50655 1.00000
+ 213 -13.45049 1.00000 -13.45049 1.00000
+ 214 -13.41326 1.00000 -13.41326 1.00000
+ 215 -13.36912 1.00000 -13.36912 1.00000
+ 216 -13.35964 1.00000 -13.35964 1.00000
+ 217 -13.34720 1.00000 -13.34720 1.00000
+ 218 -13.34345 1.00000 -13.34345 1.00000
+ 219 -13.32833 1.00000 -13.32833 1.00000
+ 220 -13.31248 1.00000 -13.31248 1.00000
+ 221 -13.30923 1.00000 -13.30923 1.00000
+ 222 -13.29260 1.00000 -13.29260 1.00000
+ 223 -13.29054 1.00000 -13.29054 1.00000
+ 224 -13.25818 1.00000 -13.25818 1.00000
+ 225 -13.23851 1.00000 -13.23851 1.00000
+ 226 -13.22364 1.00000 -13.22364 1.00000
+ 227 -13.21564 1.00000 -13.21564 1.00000
+ 228 -13.20437 1.00000 -13.20437 1.00000
+ 229 -13.19382 1.00000 -13.19382 1.00000
+ 230 -13.18886 1.00000 -13.18886 1.00000
+ 231 -13.17198 1.00000 -13.17198 1.00000
+ 232 -13.15646 1.00000 -13.15646 1.00000
+ 233 -13.14442 1.00000 -13.14442 1.00000
+ 234 -13.13137 1.00000 -13.13137 1.00000
+ 235 -13.12335 1.00000 -13.12335 1.00000
+ 236 -13.11410 1.00000 -13.11410 1.00000
+ 237 -13.10767 1.00000 -13.10767 1.00000
+ 238 -13.10703 1.00000 -13.10703 1.00000
+ 239 -13.06906 1.00000 -13.06906 1.00000
+ 240 -13.05484 1.00000 -13.05484 1.00000
+ 241 -13.04390 1.00000 -13.04390 1.00000
+ 242 -13.00416 1.00000 -13.00416 1.00000
+ 243 0.42398 1.00000 0.42398 1.00000
+ 244 0.43913 1.00000 0.43913 1.00000
+ 245 0.43925 1.00000 0.43925 1.00000
+ 246 0.51321 1.00000 0.51321 1.00000
+ 247 0.91511 1.00000 0.91511 1.00000
+ 248 0.92166 1.00000 0.92166 1.00000
+ 249 0.92473 1.00000 0.92473 1.00000
+ 250 0.95116 1.00000 0.95116 1.00000
+ 251 1.24571 1.00000 1.24571 1.00000
+ 252 1.27434 1.00000 1.27434 1.00000
+ 253 1.36347 1.00000 1.36347 1.00000
+ 254 1.39942 1.00000 1.39942 1.00000
+ 255 1.40244 1.00000 1.40244 1.00000
+ 256 1.47327 1.00000 1.47327 1.00000
+ 257 1.49489 1.00000 1.49489 1.00000
+ 258 1.50216 1.00000 1.50216 1.00000
+ 259 1.53610 1.00000 1.53610 1.00000
+ 260 1.58229 1.00000 1.58229 1.00000
+ 261 1.58387 1.00000 1.58387 1.00000
+ 262 1.59891 1.00000 1.59891 1.00000
+ 263 1.61272 1.00000 1.61272 1.00000
+ 264 1.64031 1.00000 1.64031 1.00000
+ 265 1.64420 1.00000 1.64420 1.00000
+ 266 1.65178 1.00000 1.65178 1.00000
+ 267 1.67148 1.00000 1.67148 1.00000
+ 268 1.68439 1.00000 1.68439 1.00000
+ 269 1.73002 1.00000 1.73002 1.00000
+ 270 1.75905 1.00000 1.75905 1.00000
+ 271 1.80218 1.00000 1.80218 1.00000
+ 272 1.83443 1.00000 1.83443 1.00000
+ 273 1.84979 1.00000 1.84979 1.00000
+ 274 1.86073 1.00000 1.86073 1.00000
+ 275 1.86872 1.00000 1.86872 1.00000
+ 276 1.97813 1.00000 1.97813 1.00000
+ 277 2.06168 1.00000 2.06168 1.00000
+ 278 2.10088 1.00000 2.10088 1.00000
+ 279 2.14079 1.00000 2.14079 1.00000
+ 280 2.17894 1.00000 2.17894 1.00000
+ 281 2.19131 1.00000 2.19131 1.00000
+ 282 2.25724 1.00000 2.25724 1.00000
+ 283 2.30139 1.00000 2.30139 1.00000
+ 284 2.38132 1.00000 2.38132 1.00000
+ 285 2.44154 1.00000 2.44154 1.00000
+ 286 2.47486 1.00000 2.47486 1.00000
+ 287 2.50142 1.00000 2.50142 1.00000
+ 288 2.50557 1.00000 2.50557 1.00000
+ 289 2.54829 1.00000 2.54829 1.00000
+ 290 2.57268 1.00000 2.57268 1.00000
+ 291 2.59569 1.00000 2.59569 1.00000
+ 292 2.68815 1.00000 2.68815 1.00000
+ 293 2.71629 1.00000 2.71629 1.00000
+ 294 2.72569 1.00000 2.72569 1.00000
+ 295 2.79394 1.00000 2.79394 1.00000
+ 296 2.82171 1.00000 2.82171 1.00000
+ 297 2.84831 1.00000 2.84831 1.00000
+ 298 2.88241 1.00000 2.88241 1.00000
+ 299 2.96924 1.00000 2.96924 1.00000
+ 300 3.02243 1.00000 3.02243 1.00000
+ 301 3.03901 1.00000 3.03901 1.00000
+ 302 3.16419 1.00000 3.16419 1.00000
+ 303 3.23951 1.00000 3.23951 1.00000
+ 304 3.26168 1.00000 3.26168 1.00000
+ 305 3.37236 1.00000 3.37236 1.00000
+ 306 3.38014 1.00000 3.38014 1.00000
+ 307 3.43598 1.00000 3.43598 1.00000
+ 308 3.43767 1.00000 3.43767 1.00000
+ 309 3.50267 1.00000 3.50267 1.00000
+ 310 3.61050 1.00000 3.61050 1.00000
+ 311 3.63293 1.00000 3.63293 1.00000
+ 312 3.67690 1.00000 3.67690 1.00000
+ 313 3.73966 1.00000 3.73966 1.00000
+ 314 4.00927 1.00000 4.00927 1.00000
+ 315 4.04455 1.00000 4.04455 1.00000
+ 316 4.06937 1.00000 4.06937 1.00000
+ 317 4.12055 1.00000 4.12055 1.00000
+ 318 4.12298 1.00000 4.12298 1.00000
+ 319 4.13077 1.00000 4.13077 1.00000
+ 320 4.14010 1.00000 4.14010 1.00000
+ 321 4.14949 1.00000 4.14949 1.00000
+ 322 4.17896 1.00000 4.17896 1.00000
+ 323 4.19099 1.00000 4.19099 1.00000
+ 324 4.21673 1.00000 4.21673 1.00000
+ 325 4.22709 1.00000 4.22709 1.00000
+ 326 4.24500 1.00000 4.24500 1.00000
+ 327 4.26763 1.00000 4.26763 1.00000
+ 328 4.32111 1.00000 4.32111 1.00000
+ 329 4.34242 1.00000 4.34242 1.00000
+ 330 4.35362 1.00000 4.35362 1.00000
+ 331 4.36394 1.00000 4.36394 1.00000
+ 332 4.39237 1.00000 4.39237 1.00000
+ 333 4.40510 1.00000 4.40510 1.00000
+ 334 4.40931 1.00000 4.40931 1.00000
+ 335 4.41297 1.00000 4.41297 1.00000
+ 336 4.41565 1.00000 4.41565 1.00000
+ 337 4.44032 1.00000 4.44032 1.00000
+ 338 4.44606 1.00000 4.44606 1.00000
+ 339 4.45512 1.00000 4.45512 1.00000
+ 340 4.46853 1.00000 4.46853 1.00000
+ 341 4.49234 1.00000 4.49234 1.00000
+ 342 4.49368 1.00000 4.49368 1.00000
+ 343 4.52496 1.00000 4.52496 1.00000
+ 344 4.54122 1.00000 4.54122 1.00000
+ 345 4.56146 1.00000 4.56146 1.00000
+ 346 4.56470 1.00000 4.56470 1.00000
+ 347 4.58338 1.00000 4.58338 1.00000
+ 348 4.63502 1.00000 4.63502 1.00000
+ 349 4.64864 1.00000 4.64864 1.00000
+ 350 4.66209 1.00000 4.66209 1.00000
+ 351 4.68805 1.00000 4.68805 1.00000
+ 352 4.69112 1.00000 4.69112 1.00000
+ 353 4.73143 1.00000 4.73143 1.00000
+ 354 4.73555 1.00000 4.73555 1.00000
+ 355 4.74730 1.00000 4.74730 1.00000
+ 356 4.75670 1.00000 4.75670 1.00000
+ 357 4.76756 1.00000 4.76756 1.00000
+ 358 4.77593 1.00000 4.77593 1.00000
+ 359 4.79874 1.00000 4.79874 1.00000
+ 360 4.82316 1.00000 4.82316 1.00000
+ 361 4.84565 1.00000 4.84565 1.00000
+ 362 4.85338 1.00000 4.85338 1.00000
+ 363 4.91498 1.00000 4.91498 1.00000
+ 364 4.97451 1.00000 4.97451 1.00000
+ 365 4.97672 1.00000 4.97672 1.00000
+ 366 4.98424 1.00000 4.98424 1.00000
+ 367 4.98899 1.00000 4.98899 1.00000
+ 368 5.00328 1.00000 5.00328 1.00000
+ 369 5.00526 1.00000 5.00526 1.00000
+ 370 5.06874 1.00000 5.06874 1.00000
+ 371 5.06888 1.00000 5.06888 1.00000
+ 372 5.11011 1.00000 5.11011 1.00000
+ 373 5.19015 1.00000 5.19015 1.00000
+ 374 5.19028 1.00000 5.19028 1.00000
+ 375 5.21929 1.00000 5.21929 1.00000
+ 376 5.22835 1.00000 5.22835 1.00000
+ 377 5.28904 1.00000 5.28904 1.00000
+ 378 5.29577 1.00000 5.29577 1.00000
+ 379 5.33902 1.00000 5.33902 1.00000
+ 380 5.42725 1.00000 5.42725 1.00000
+ 381 5.43834 1.00000 5.43834 1.00000
+ 382 5.44378 1.00000 5.44378 1.00000
+ 383 5.46711 1.00000 5.46711 1.00000
+ 384 6.88739 1.00000 6.88739 1.00000
+ 385 9.35987 0.49987 9.35987 0.49987
+ 386 10.30000 0.00008 10.30000 0.00008
+ 387 10.38377 0.00004 10.38377 0.00004
+ 388 10.46327 0.00002 10.46327 0.00002
+ 389 11.81089 0.00000 11.81089 0.00000
+ 390 12.03209 0.00000 12.03209 0.00000
+ 391 12.31522 0.00000 12.31522 0.00000
+ 392 12.40580 0.00000 12.40580 0.00000
+ 393 12.41656 0.00000 12.41656 0.00000
+ 394 12.52260 0.00000 12.52260 0.00000
+ 395 12.63444 0.00000 12.63444 0.00000
+ 396 12.68200 0.00000 12.68200 0.00000
+ 397 12.68332 0.00000 12.68332 0.00000
+ 398 12.85670 0.00000 12.85670 0.00000
+ 399 13.00429 0.00000 13.00429 0.00000
+ 400 13.03410 0.00000 13.03410 0.00000
+ 401 13.26573 0.00000 13.26573 0.00000
+ 402 13.26971 0.00000 13.26971 0.00000
+ 403 13.50543 0.00000 13.50543 0.00000
+ 404 13.71063 0.00000 13.71063 0.00000
+ 405 13.71368 0.00000 13.71368 0.00000
+ 406 13.97386 0.00000 13.97386 0.00000
+ 407 14.02480 0.00000 14.02480 0.00000
+ 408 14.02997 0.00000 14.02997 0.00000
+ 409 14.06466 0.00000 14.06466 0.00000
+ 410 14.09176 0.00000 14.09176 0.00000
+ 411 14.12894 0.00000 14.12894 0.00000
+ 412 14.13844 0.00000 14.13844 0.00000
+ 413 14.37399 0.00000 14.37399 0.00000
+ 414 14.46506 0.00000 14.46506 0.00000
+ 415 14.52301 0.00000 14.52301 0.00000
+ 416 14.70298 0.00000 14.70298 0.00000
+ 417 14.72218 0.00000 14.72218 0.00000
+ 418 14.82013 0.00000 14.82013 0.00000
+ 419 14.87666 0.00000 14.87666 0.00000
+ 420 14.90690 0.00000 14.90690 0.00000
+ 421 15.01806 0.00000 15.01806 0.00000
+ 422 15.02408 0.00000 15.02408 0.00000
+ 423 15.13962 0.00000 15.13962 0.00000
+ 424 15.25133 0.00000 15.25133 0.00000
+ 425 15.30835 0.00000 15.30835 0.00000
+ 426 15.38738 0.00000 15.38738 0.00000
+ 427 15.43862 0.00000 15.43862 0.00000
+ 428 15.44428 0.00000 15.44428 0.00000
+ 429 15.46050 0.00000 15.46050 0.00000
+ 430 15.53587 0.00000 15.53587 0.00000
+ 431 15.55341 0.00000 15.55341 0.00000
+ 432 15.62352 0.00000 15.62352 0.00000
+ 433 15.67416 0.00000 15.67416 0.00000
+ 434 15.73986 0.00000 15.73986 0.00000
+ 435 15.85289 0.00000 15.85289 0.00000
+ 436 15.90364 0.00000 15.90364 0.00000
+ 437 15.95072 0.00000 15.95072 0.00000
+ 438 16.23611 0.00000 16.23611 0.00000
+ 439 16.28864 0.00000 16.28864 0.00000
+ 440 16.30660 0.00000 16.30660 0.00000
+ 441 16.36162 0.00000 16.36162 0.00000
+ 442 16.36471 0.00000 16.36471 0.00000
+ 443 16.46829 0.00000 16.46829 0.00000
+ 444 16.49899 0.00000 16.49899 0.00000
+ 445 16.49929 0.00000 16.49929 0.00000
+ 446 16.53562 0.00000 16.53562 0.00000
+ 447 16.58364 0.00000 16.58364 0.00000
+ 448 16.59392 0.00000 16.59392 0.00000
+ 449 16.71897 0.00000 16.71897 0.00000
+ 450 16.75422 0.00000 16.75422 0.00000
+ 451 16.79691 0.00000 16.79691 0.00000
+ 452 16.88707 0.00000 16.88707 0.00000
+ 453 16.96662 0.00000 16.96662 0.00000
+ 454 17.01609 0.00000 17.01609 0.00000
+ 455 17.02656 0.00000 17.02656 0.00000
+ 456 17.04258 0.00000 17.04258 0.00000
+ 457 17.09274 0.00000 17.09274 0.00000
+ 458 17.12649 0.00000 17.12649 0.00000
+ 459 17.13672 0.00000 17.13672 0.00000
+ 460 17.15447 0.00000 17.15447 0.00000
+ 461 17.17341 0.00000 17.17341 0.00000
+ 462 17.25470 0.00000 17.25470 0.00000
+ 463 17.29306 0.00000 17.29306 0.00000
+ 464 17.29516 0.00000 17.29516 0.00000
+ 465 17.34878 0.00000 17.34878 0.00000
+ 466 17.49478 0.00000 17.49477 0.00000
+
+Fermi level: 9.35981
+
+Gap: 2.472 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03156 -0.00398 0.01352
+ 1 Mg 0.00806 0.00183 -0.00454
+ 2 Mg 0.00476 0.00822 -0.01182
+ 3 Mg 0.01983 -0.01024 -0.01604
+ 4 Mg -0.00806 -0.00183 0.00454
+ 5 Mg -0.00695 0.00989 0.02429
+ 6 Mg -0.03156 0.00398 -0.01352
+ 7 Mg 0.02779 -0.01355 0.00517
+ 8 Mg -0.02108 -0.01463 -0.00881
+ 9 Mg -0.01983 0.01024 0.01604
+ 10 Mg 0.01752 0.00239 -0.01094
+ 11 Mg -0.00476 -0.00822 0.01182
+ 12 Mg 0.00502 0.00602 0.00073
+ 13 Mg 0.01842 0.00369 -0.00890
+ 14 Mg -0.00752 -0.00760 -0.01595
+ 15 Mg -0.00835 -0.00832 -0.02497
+ 16 Mg 0.00618 0.01929 -0.02392
+ 17 Mg 0.00358 0.00992 -0.03292
+ 18 Mg -0.00089 0.01694 0.00358
+ 19 Mg 0.01439 0.00934 0.02164
+ 20 Mg 0.00484 0.01679 0.01392
+ 21 Mg 0.02588 0.00775 -0.00353
+ 22 Mg 0.00344 -0.00459 -0.00539
+ 23 Mg 0.01425 -0.00501 0.00132
+ 24 Mg -0.00218 0.02108 0.00251
+ 25 Mg 0.01783 -0.00036 -0.02060
+ 26 Mg 0.00825 0.00093 -0.00447
+ 27 Mg -0.01439 -0.00934 -0.02164
+ 28 Mg 0.00089 -0.01694 -0.00358
+ 29 Mg -0.00618 -0.01929 0.02392
+ 30 Mg 0.00835 0.00832 0.02497
+ 31 Mg 0.00752 0.00760 0.01595
+ 32 Mg 0.02060 0.01707 -0.00628
+ 33 Mg -0.01783 0.00036 0.02060
+ 34 Mg 0.00218 -0.02108 -0.00251
+ 35 Mg -0.00344 0.00459 0.00539
+ 36 Mg -0.02588 -0.00775 0.00353
+ 37 Mg -0.00484 -0.01679 -0.01392
+ 38 Mg 0.02108 0.01463 0.00881
+ 39 Mg -0.02779 0.01355 -0.00517
+ 40 Mg -0.00825 -0.00093 0.00447
+ 41 Mg 0.00695 -0.00989 -0.02429
+ 42 Mg -0.01842 -0.00369 0.00890
+ 43 Mg -0.00502 -0.00602 -0.00073
+ 44 Mg -0.02060 -0.01707 0.00628
+ 45 Mg -0.01752 -0.00239 0.01094
+ 46 Mg -0.00358 -0.00992 0.03292
+ 47 Mg -0.01425 0.00501 -0.00132
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O 0.03150 -0.00019 0.00168
+ 50 O 0.01871 0.01830 0.00777
+ 51 O 0.01591 0.02196 0.01508
+ 52 O 0.00383 0.00462 0.01245
+ 53 O 0.05714 0.00966 -0.03154
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.00923 -0.03297 0.00724
+ 56 O -0.00383 -0.00462 -0.01245
+ 57 O -0.03008 0.00472 0.02202
+ 58 O 0.05345 0.00903 -0.02950
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O -0.00974 0.03288 -0.00696
+ 61 O -0.01871 -0.01830 -0.00777
+ 62 O -0.03208 -0.01523 0.01230
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.03150 0.00019 -0.00168
+ 65 O -0.02584 -0.00437 0.01427
+ 66 O 0.00974 -0.03288 0.00696
+ 67 O -0.01875 0.01599 -0.02907
+ 68 O -0.03047 0.02135 0.00221
+ 69 O -0.01591 -0.02196 -0.01508
+ 70 O -0.02072 -0.00350 0.01144
+ 71 O -0.00923 0.03297 -0.00724
+ 72 O -0.01765 -0.01285 -0.03591
+ 73 O -0.01165 -0.02847 0.02104
+ 74 O -0.05714 -0.00966 0.03154
+ 75 O 0.01431 0.00793 -0.02697
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.00722 -0.00520 -0.01058
+ 78 O 0.01165 0.02847 -0.02104
+ 79 O 0.01765 0.01285 0.03591
+ 80 O -0.05345 -0.00903 0.02950
+ 81 O 0.00103 -0.01910 -0.02443
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.00756 -0.01385 -0.02228
+ 84 O 0.03047 -0.02135 -0.00221
+ 85 O 0.01875 -0.01599 0.02907
+ 86 O 0.00000 0.00000 -0.00000
+ 87 O 0.02584 0.00437 -0.01427
+ 88 O -0.00756 0.01386 0.02228
+ 89 O 0.03208 0.01523 -0.01230
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O 0.02072 0.00350 -0.01144
+ 92 O 0.00722 0.00520 0.01058
+ 93 O 0.03008 -0.00472 -0.02202
+ 94 O -0.01431 -0.00793 0.02697
+ 95 O -0.00103 0.01910 0.02443
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.274650 0.131878 7.773873 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.567411 -2.172235 7.103678 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182905 5.253723 7.781542 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.412314 2.912768 7.059906 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.848686 0.138612 7.840340 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.654533 0.584805 6.334221 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.555925 -2.165501 7.170144 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.001620 -1.724872 5.715927 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.486774 -1.284814 4.254229 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.025137 5.221724 7.884111 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.607622 5.659170 6.442519 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.745454 2.880769 7.162476 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.828523 3.351286 5.677267 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.827215 3.769599 4.274409 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.470721 0.528724 6.448829 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.898224 0.968988 4.994163 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.732312 1.432332 3.541738 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.208536 -1.717128 5.705764 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.582428 -1.323183 4.272726 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003314 -0.817720 2.814031 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.575984 5.671926 6.402859 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.120736 6.220340 5.268358 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.547054 6.536771 3.539634 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327958 3.317292 5.736798 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.861603 3.530821 4.453238 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.127113 4.027368 2.773926 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.032931 1.014909 4.978365 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.440765 1.398756 3.590548 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855023 1.904218 2.131852 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.169762 -0.851296 2.862841 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.539226 -0.387953 1.410416 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.033270 0.052311 -0.044250 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.217284 6.107855 4.990020 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845839 6.721783 3.630653 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.142878 7.218330 1.951341 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.265779 4.212380 2.864945 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.839461 4.528811 1.136221 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.857258 5.077226 0.001720 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.924225 1.865849 2.150350 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.435831 2.305907 0.688652 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.716872 -0.433874 1.426214 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.091983 -0.003770 0.070358 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.203862 6.979552 2.130170 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.547248 7.397865 0.727312 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.813793 4.641296 1.414559 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.326348 5.089981 -0.037940 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.541266 2.298163 0.698815 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703119 7.431859 0.667781 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304188 -0.200618 4.642907 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.476697 7.767999 3.930504 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.424285 4.939725 4.642618 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.084287 2.610591 3.947311 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.788722 -0.133318 4.586532 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.823025 7.683763 3.881044 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.946790 8.138560 2.457267 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.246194 8.530606 1.122075 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.640087 4.952092 4.582117 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.041592 2.642785 3.903753 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.554381 2.981152 2.474075 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.075559 3.503692 1.085234 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.866738 0.781653 1.761672 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.805144 1.150279 0.394319 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.677133 8.106366 2.500826 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.943225 8.709693 0.958209 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.681480 6.395284 8.152185 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.705560 5.809426 1.761961 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.013211 6.245735 0.357095 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.541750 3.065389 2.523535 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.001573 3.504368 1.075838 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.586492 1.298557 8.230994 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.226172 0.714353 1.818047 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.693986 1.214495 0.348018 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.502086 6.372377 8.225595 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.288409 6.835936 6.713023 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.717153 7.244783 5.328741 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.358812 5.797060 1.822462 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.838864 6.239512 0.357306 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484322 1.284302 8.015965 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.193421 1.739209 6.791833 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661951 2.039458 5.446370 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.367694 -0.569244 6.010259 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953129 6.850191 6.928052 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.356834 7.245459 5.319345 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.294486 4.503416 6.047484 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.064635 1.762115 6.718422 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.527469 2.218546 5.282504 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.743464 -0.633459 6.056561 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.879861 4.509639 6.047273 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:10:29 69.443284 -3.89 -0.0000
+iter: 2 18:10:34 69.443122 -4.90 -3.82 -0.0000
+iter: 3 18:10:38 69.443001c -5.87 -3.81 -0.0000
+iter: 4 18:10:43 69.443312c -5.69 -3.74 -0.0000
+iter: 5 18:10:47 69.443319c -6.83 -4.40c -0.0000
+iter: 6 18:10:52 69.443323c -6.96 -4.51c +0.0000
+iter: 7 18:10:57 69.443320c -7.54c -4.84c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.906185, -6.830879, -3.733004) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.631818
+Potential: +1762.881225
+External: +0.000000
+XC: -507.771390
+Entropy (-ST): -0.138949
+Local: +10.034777
+SIC: +0.000000
+--------------------------
+Free energy: +69.373845
+Extrapolated: +69.443320
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74960 1.00000 -68.74960 1.00000
+ 1 -67.26697 1.00000 -67.26697 1.00000
+ 2 -67.26687 1.00000 -67.26687 1.00000
+ 3 -67.26658 1.00000 -67.26658 1.00000
+ 4 -67.26594 1.00000 -67.26594 1.00000
+ 5 -67.21685 1.00000 -67.21685 1.00000
+ 6 -67.21663 1.00000 -67.21663 1.00000
+ 7 -66.78662 1.00000 -66.78662 1.00000
+ 8 -66.78575 1.00000 -66.78575 1.00000
+ 9 -66.78525 1.00000 -66.78525 1.00000
+ 10 -66.78494 1.00000 -66.78494 1.00000
+ 11 -66.72866 1.00000 -66.72866 1.00000
+ 12 -66.72820 1.00000 -66.72820 1.00000
+ 13 -66.72772 1.00000 -66.72772 1.00000
+ 14 -66.72765 1.00000 -66.72765 1.00000
+ 15 -66.71966 1.00000 -66.71966 1.00000
+ 16 -66.71918 1.00000 -66.71918 1.00000
+ 17 -66.71721 1.00000 -66.71721 1.00000
+ 18 -66.71696 1.00000 -66.71696 1.00000
+ 19 -66.70871 1.00000 -66.70871 1.00000
+ 20 -66.70820 1.00000 -66.70820 1.00000
+ 21 -66.70773 1.00000 -66.70773 1.00000
+ 22 -66.70773 1.00000 -66.70773 1.00000
+ 23 -66.70267 1.00000 -66.70267 1.00000
+ 24 -66.70164 1.00000 -66.70164 1.00000
+ 25 -66.70064 1.00000 -66.70064 1.00000
+ 26 -66.69997 1.00000 -66.69997 1.00000
+ 27 -66.67632 1.00000 -66.67632 1.00000
+ 28 -66.67610 1.00000 -66.67610 1.00000
+ 29 -66.67552 1.00000 -66.67552 1.00000
+ 30 -66.67551 1.00000 -66.67551 1.00000
+ 31 -66.65759 1.00000 -66.65759 1.00000
+ 32 -66.65591 1.00000 -66.65591 1.00000
+ 33 -66.65590 1.00000 -66.65590 1.00000
+ 34 -66.65459 1.00000 -66.65459 1.00000
+ 35 -66.59685 1.00000 -66.59685 1.00000
+ 36 -66.59637 1.00000 -66.59637 1.00000
+ 37 -66.59602 1.00000 -66.59602 1.00000
+ 38 -66.59596 1.00000 -66.59596 1.00000
+ 39 -66.55917 1.00000 -66.55917 1.00000
+ 40 -66.55895 1.00000 -66.55895 1.00000
+ 41 -66.52709 1.00000 -66.52709 1.00000
+ 42 -66.52684 1.00000 -66.52684 1.00000
+ 43 -66.47443 1.00000 -66.47443 1.00000
+ 44 -66.47376 1.00000 -66.47376 1.00000
+ 45 -66.47210 1.00000 -66.47210 1.00000
+ 46 -66.47199 1.00000 -66.47199 1.00000
+ 47 -66.46631 1.00000 -66.46631 1.00000
+ 48 -66.46627 1.00000 -66.46627 1.00000
+ 49 -35.50152 1.00000 -35.50152 1.00000
+ 50 -35.49722 1.00000 -35.49722 1.00000
+ 51 -35.49659 1.00000 -35.49659 1.00000
+ 52 -34.06384 1.00000 -34.06384 1.00000
+ 53 -34.06061 1.00000 -34.06061 1.00000
+ 54 -34.05607 1.00000 -34.05607 1.00000
+ 55 -34.05559 1.00000 -34.05559 1.00000
+ 56 -34.01546 1.00000 -34.01546 1.00000
+ 57 -34.00944 1.00000 -34.00944 1.00000
+ 58 -33.97901 1.00000 -33.97901 1.00000
+ 59 -33.97884 1.00000 -33.97884 1.00000
+ 60 -33.97846 1.00000 -33.97846 1.00000
+ 61 -33.97798 1.00000 -33.97798 1.00000
+ 62 -33.97542 1.00000 -33.97542 1.00000
+ 63 -33.97161 1.00000 -33.97161 1.00000
+ 64 -33.97157 1.00000 -33.97157 1.00000
+ 65 -33.96809 1.00000 -33.96809 1.00000
+ 66 -33.92792 1.00000 -33.92792 1.00000
+ 67 -33.92772 1.00000 -33.92772 1.00000
+ 68 -33.92078 1.00000 -33.92078 1.00000
+ 69 -33.92061 1.00000 -33.92061 1.00000
+ 70 -33.55031 1.00000 -33.55031 1.00000
+ 71 -33.54531 1.00000 -33.54531 1.00000
+ 72 -33.54387 1.00000 -33.54387 1.00000
+ 73 -33.54096 1.00000 -33.54096 1.00000
+ 74 -33.53934 1.00000 -33.53934 1.00000
+ 75 -33.53487 1.00000 -33.53487 1.00000
+ 76 -33.52211 1.00000 -33.52211 1.00000
+ 77 -33.52175 1.00000 -33.52175 1.00000
+ 78 -33.52156 1.00000 -33.52156 1.00000
+ 79 -33.51270 1.00000 -33.51270 1.00000
+ 80 -33.51131 1.00000 -33.51131 1.00000
+ 81 -33.50928 1.00000 -33.50928 1.00000
+ 82 -33.50461 1.00000 -33.50461 1.00000
+ 83 -33.50141 1.00000 -33.50141 1.00000
+ 84 -33.48600 1.00000 -33.48600 1.00000
+ 85 -33.48522 1.00000 -33.48522 1.00000
+ 86 -33.47911 1.00000 -33.47911 1.00000
+ 87 -33.47834 1.00000 -33.47834 1.00000
+ 88 -33.47832 1.00000 -33.47832 1.00000
+ 89 -33.47777 1.00000 -33.47777 1.00000
+ 90 -33.47452 1.00000 -33.47452 1.00000
+ 91 -33.47429 1.00000 -33.47429 1.00000
+ 92 -33.47378 1.00000 -33.47378 1.00000
+ 93 -33.47047 1.00000 -33.47047 1.00000
+ 94 -33.46967 1.00000 -33.46967 1.00000
+ 95 -33.46965 1.00000 -33.46965 1.00000
+ 96 -33.46867 1.00000 -33.46867 1.00000
+ 97 -33.46841 1.00000 -33.46841 1.00000
+ 98 -33.46793 1.00000 -33.46793 1.00000
+ 99 -33.46718 1.00000 -33.46718 1.00000
+ 100 -33.46347 1.00000 -33.46347 1.00000
+ 101 -33.46285 1.00000 -33.46285 1.00000
+ 102 -33.45841 1.00000 -33.45841 1.00000
+ 103 -33.45791 1.00000 -33.45791 1.00000
+ 104 -33.45383 1.00000 -33.45383 1.00000
+ 105 -33.45074 1.00000 -33.45074 1.00000
+ 106 -33.45053 1.00000 -33.45053 1.00000
+ 107 -33.44998 1.00000 -33.44998 1.00000
+ 108 -33.44761 1.00000 -33.44761 1.00000
+ 109 -33.44549 1.00000 -33.44549 1.00000
+ 110 -33.44506 1.00000 -33.44506 1.00000
+ 111 -33.44457 1.00000 -33.44457 1.00000
+ 112 -33.44409 1.00000 -33.44409 1.00000
+ 113 -33.44292 1.00000 -33.44292 1.00000
+ 114 -33.44207 1.00000 -33.44207 1.00000
+ 115 -33.43963 1.00000 -33.43963 1.00000
+ 116 -33.43881 1.00000 -33.43881 1.00000
+ 117 -33.43827 1.00000 -33.43827 1.00000
+ 118 -33.43486 1.00000 -33.43486 1.00000
+ 119 -33.43484 1.00000 -33.43484 1.00000
+ 120 -33.43414 1.00000 -33.43414 1.00000
+ 121 -33.43261 1.00000 -33.43261 1.00000
+ 122 -33.43196 1.00000 -33.43196 1.00000
+ 123 -33.42833 1.00000 -33.42833 1.00000
+ 124 -33.42815 1.00000 -33.42815 1.00000
+ 125 -33.42535 1.00000 -33.42535 1.00000
+ 126 -33.42478 1.00000 -33.42478 1.00000
+ 127 -33.42259 1.00000 -33.42259 1.00000
+ 128 -33.42166 1.00000 -33.42166 1.00000
+ 129 -33.41741 1.00000 -33.41741 1.00000
+ 130 -33.41740 1.00000 -33.41740 1.00000
+ 131 -33.41671 1.00000 -33.41671 1.00000
+ 132 -33.41465 1.00000 -33.41465 1.00000
+ 133 -33.40872 1.00000 -33.40872 1.00000
+ 134 -33.40824 1.00000 -33.40824 1.00000
+ 135 -33.40674 1.00000 -33.40674 1.00000
+ 136 -33.40625 1.00000 -33.40625 1.00000
+ 137 -33.40542 1.00000 -33.40542 1.00000
+ 138 -33.40422 1.00000 -33.40422 1.00000
+ 139 -33.40410 1.00000 -33.40410 1.00000
+ 140 -33.40254 1.00000 -33.40254 1.00000
+ 141 -33.40116 1.00000 -33.40116 1.00000
+ 142 -33.39809 1.00000 -33.39809 1.00000
+ 143 -33.39749 1.00000 -33.39749 1.00000
+ 144 -33.39735 1.00000 -33.39735 1.00000
+ 145 -33.39488 1.00000 -33.39488 1.00000
+ 146 -33.39312 1.00000 -33.39312 1.00000
+ 147 -33.39183 1.00000 -33.39183 1.00000
+ 148 -33.38504 1.00000 -33.38504 1.00000
+ 149 -33.38236 1.00000 -33.38236 1.00000
+ 150 -33.37937 1.00000 -33.37937 1.00000
+ 151 -33.37875 1.00000 -33.37875 1.00000
+ 152 -33.36342 1.00000 -33.36342 1.00000
+ 153 -33.35813 1.00000 -33.35813 1.00000
+ 154 -33.33357 1.00000 -33.33357 1.00000
+ 155 -33.33310 1.00000 -33.33310 1.00000
+ 156 -33.33287 1.00000 -33.33287 1.00000
+ 157 -33.33206 1.00000 -33.33206 1.00000
+ 158 -33.33205 1.00000 -33.33205 1.00000
+ 159 -33.33152 1.00000 -33.33152 1.00000
+ 160 -33.33115 1.00000 -33.33115 1.00000
+ 161 -33.33079 1.00000 -33.33079 1.00000
+ 162 -33.32719 1.00000 -33.32719 1.00000
+ 163 -33.32675 1.00000 -33.32675 1.00000
+ 164 -33.32632 1.00000 -33.32632 1.00000
+ 165 -33.32584 1.00000 -33.32584 1.00000
+ 166 -33.29757 1.00000 -33.29757 1.00000
+ 167 -33.29675 1.00000 -33.29675 1.00000
+ 168 -33.29516 1.00000 -33.29516 1.00000
+ 169 -33.29384 1.00000 -33.29384 1.00000
+ 170 -33.29086 1.00000 -33.29086 1.00000
+ 171 -33.29040 1.00000 -33.29040 1.00000
+ 172 -33.26675 1.00000 -33.26675 1.00000
+ 173 -33.26595 1.00000 -33.26595 1.00000
+ 174 -33.26469 1.00000 -33.26469 1.00000
+ 175 -33.26424 1.00000 -33.26424 1.00000
+ 176 -33.25651 1.00000 -33.25651 1.00000
+ 177 -33.25497 1.00000 -33.25497 1.00000
+ 178 -33.22425 1.00000 -33.22425 1.00000
+ 179 -33.22241 1.00000 -33.22241 1.00000
+ 180 -33.21300 1.00000 -33.21300 1.00000
+ 181 -33.21290 1.00000 -33.21290 1.00000
+ 182 -33.21189 1.00000 -33.21189 1.00000
+ 183 -33.21160 1.00000 -33.21160 1.00000
+ 184 -33.20709 1.00000 -33.20709 1.00000
+ 185 -33.20664 1.00000 -33.20664 1.00000
+ 186 -33.20474 1.00000 -33.20474 1.00000
+ 187 -33.20396 1.00000 -33.20396 1.00000
+ 188 -33.20212 1.00000 -33.20212 1.00000
+ 189 -33.20187 1.00000 -33.20187 1.00000
+ 190 -33.20042 1.00000 -33.20042 1.00000
+ 191 -33.19996 1.00000 -33.19996 1.00000
+ 192 -33.19418 1.00000 -33.19418 1.00000
+ 193 -33.19378 1.00000 -33.19378 1.00000
+ 194 -33.19376 1.00000 -33.19376 1.00000
+ 195 -33.19343 1.00000 -33.19343 1.00000
+ 196 -14.35810 1.00000 -14.35810 1.00000
+ 197 -13.92735 1.00000 -13.92735 1.00000
+ 198 -13.87874 1.00000 -13.87874 1.00000
+ 199 -13.85967 1.00000 -13.85967 1.00000
+ 200 -13.84786 1.00000 -13.84786 1.00000
+ 201 -13.84172 1.00000 -13.84172 1.00000
+ 202 -13.81480 1.00000 -13.81480 1.00000
+ 203 -13.76525 1.00000 -13.76525 1.00000
+ 204 -13.74819 1.00000 -13.74819 1.00000
+ 205 -13.72471 1.00000 -13.72471 1.00000
+ 206 -13.68237 1.00000 -13.68237 1.00000
+ 207 -13.67556 1.00000 -13.67556 1.00000
+ 208 -13.59221 1.00000 -13.59221 1.00000
+ 209 -13.58548 1.00000 -13.58548 1.00000
+ 210 -13.54498 1.00000 -13.54498 1.00000
+ 211 -13.52139 1.00000 -13.52139 1.00000
+ 212 -13.50611 1.00000 -13.50611 1.00000
+ 213 -13.45107 1.00000 -13.45107 1.00000
+ 214 -13.41220 1.00000 -13.41220 1.00000
+ 215 -13.36791 1.00000 -13.36791 1.00000
+ 216 -13.36004 1.00000 -13.36004 1.00000
+ 217 -13.34612 1.00000 -13.34612 1.00000
+ 218 -13.34311 1.00000 -13.34311 1.00000
+ 219 -13.32824 1.00000 -13.32824 1.00000
+ 220 -13.31060 1.00000 -13.31060 1.00000
+ 221 -13.30920 1.00000 -13.30920 1.00000
+ 222 -13.29178 1.00000 -13.29178 1.00000
+ 223 -13.29079 1.00000 -13.29079 1.00000
+ 224 -13.25410 1.00000 -13.25410 1.00000
+ 225 -13.23921 1.00000 -13.23921 1.00000
+ 226 -13.22422 1.00000 -13.22422 1.00000
+ 227 -13.21521 1.00000 -13.21521 1.00000
+ 228 -13.20426 1.00000 -13.20426 1.00000
+ 229 -13.19359 1.00000 -13.19359 1.00000
+ 230 -13.19034 1.00000 -13.19034 1.00000
+ 231 -13.17285 1.00000 -13.17285 1.00000
+ 232 -13.15677 1.00000 -13.15677 1.00000
+ 233 -13.14551 1.00000 -13.14551 1.00000
+ 234 -13.13202 1.00000 -13.13202 1.00000
+ 235 -13.12340 1.00000 -13.12340 1.00000
+ 236 -13.11500 1.00000 -13.11500 1.00000
+ 237 -13.10857 1.00000 -13.10857 1.00000
+ 238 -13.10787 1.00000 -13.10787 1.00000
+ 239 -13.06907 1.00000 -13.06907 1.00000
+ 240 -13.05366 1.00000 -13.05366 1.00000
+ 241 -13.04272 1.00000 -13.04272 1.00000
+ 242 -13.00098 1.00000 -13.00098 1.00000
+ 243 0.42406 1.00000 0.42406 1.00000
+ 244 0.43970 1.00000 0.43970 1.00000
+ 245 0.44053 1.00000 0.44053 1.00000
+ 246 0.51383 1.00000 0.51383 1.00000
+ 247 0.91573 1.00000 0.91573 1.00000
+ 248 0.92304 1.00000 0.92304 1.00000
+ 249 0.92632 1.00000 0.92632 1.00000
+ 250 0.95267 1.00000 0.95267 1.00000
+ 251 1.24727 1.00000 1.24727 1.00000
+ 252 1.27681 1.00000 1.27681 1.00000
+ 253 1.36297 1.00000 1.36297 1.00000
+ 254 1.39802 1.00000 1.39802 1.00000
+ 255 1.40222 1.00000 1.40222 1.00000
+ 256 1.47236 1.00000 1.47236 1.00000
+ 257 1.49547 1.00000 1.49547 1.00000
+ 258 1.50336 1.00000 1.50336 1.00000
+ 259 1.53696 1.00000 1.53696 1.00000
+ 260 1.58065 1.00000 1.58065 1.00000
+ 261 1.58258 1.00000 1.58258 1.00000
+ 262 1.60042 1.00000 1.60042 1.00000
+ 263 1.61342 1.00000 1.61342 1.00000
+ 264 1.63949 1.00000 1.63949 1.00000
+ 265 1.64357 1.00000 1.64357 1.00000
+ 266 1.65321 1.00000 1.65321 1.00000
+ 267 1.66854 1.00000 1.66854 1.00000
+ 268 1.68680 1.00000 1.68680 1.00000
+ 269 1.73117 1.00000 1.73117 1.00000
+ 270 1.75975 1.00000 1.75975 1.00000
+ 271 1.80367 1.00000 1.80367 1.00000
+ 272 1.83474 1.00000 1.83474 1.00000
+ 273 1.84969 1.00000 1.84969 1.00000
+ 274 1.86075 1.00000 1.86075 1.00000
+ 275 1.86897 1.00000 1.86897 1.00000
+ 276 1.98065 1.00000 1.98065 1.00000
+ 277 2.06285 1.00000 2.06285 1.00000
+ 278 2.10214 1.00000 2.10214 1.00000
+ 279 2.14161 1.00000 2.14161 1.00000
+ 280 2.17818 1.00000 2.17818 1.00000
+ 281 2.19163 1.00000 2.19163 1.00000
+ 282 2.25759 1.00000 2.25759 1.00000
+ 283 2.29997 1.00000 2.29997 1.00000
+ 284 2.38251 1.00000 2.38251 1.00000
+ 285 2.44194 1.00000 2.44194 1.00000
+ 286 2.47337 1.00000 2.47337 1.00000
+ 287 2.50257 1.00000 2.50257 1.00000
+ 288 2.50587 1.00000 2.50587 1.00000
+ 289 2.54730 1.00000 2.54730 1.00000
+ 290 2.57300 1.00000 2.57300 1.00000
+ 291 2.59679 1.00000 2.59679 1.00000
+ 292 2.68577 1.00000 2.68577 1.00000
+ 293 2.71889 1.00000 2.71889 1.00000
+ 294 2.72528 1.00000 2.72528 1.00000
+ 295 2.79371 1.00000 2.79371 1.00000
+ 296 2.82187 1.00000 2.82187 1.00000
+ 297 2.84984 1.00000 2.84984 1.00000
+ 298 2.88302 1.00000 2.88302 1.00000
+ 299 2.97041 1.00000 2.97041 1.00000
+ 300 3.02349 1.00000 3.02349 1.00000
+ 301 3.03938 1.00000 3.03938 1.00000
+ 302 3.16479 1.00000 3.16479 1.00000
+ 303 3.23977 1.00000 3.23977 1.00000
+ 304 3.26311 1.00000 3.26311 1.00000
+ 305 3.37263 1.00000 3.37263 1.00000
+ 306 3.38173 1.00000 3.38173 1.00000
+ 307 3.43615 1.00000 3.43615 1.00000
+ 308 3.43766 1.00000 3.43766 1.00000
+ 309 3.50228 1.00000 3.50228 1.00000
+ 310 3.60978 1.00000 3.60978 1.00000
+ 311 3.63352 1.00000 3.63352 1.00000
+ 312 3.67811 1.00000 3.67811 1.00000
+ 313 3.73917 1.00000 3.73917 1.00000
+ 314 4.00847 1.00000 4.00847 1.00000
+ 315 4.04339 1.00000 4.04339 1.00000
+ 316 4.06867 1.00000 4.06867 1.00000
+ 317 4.12116 1.00000 4.12116 1.00000
+ 318 4.12402 1.00000 4.12402 1.00000
+ 319 4.12952 1.00000 4.12952 1.00000
+ 320 4.14177 1.00000 4.14177 1.00000
+ 321 4.14945 1.00000 4.14945 1.00000
+ 322 4.17878 1.00000 4.17878 1.00000
+ 323 4.19039 1.00000 4.19039 1.00000
+ 324 4.21660 1.00000 4.21660 1.00000
+ 325 4.22776 1.00000 4.22776 1.00000
+ 326 4.24706 1.00000 4.24706 1.00000
+ 327 4.26719 1.00000 4.26719 1.00000
+ 328 4.31993 1.00000 4.31993 1.00000
+ 329 4.34384 1.00000 4.34384 1.00000
+ 330 4.35391 1.00000 4.35391 1.00000
+ 331 4.36394 1.00000 4.36394 1.00000
+ 332 4.39159 1.00000 4.39159 1.00000
+ 333 4.40669 1.00000 4.40669 1.00000
+ 334 4.40968 1.00000 4.40968 1.00000
+ 335 4.41095 1.00000 4.41095 1.00000
+ 336 4.41516 1.00000 4.41516 1.00000
+ 337 4.44187 1.00000 4.44187 1.00000
+ 338 4.44765 1.00000 4.44765 1.00000
+ 339 4.45601 1.00000 4.45601 1.00000
+ 340 4.47053 1.00000 4.47053 1.00000
+ 341 4.49061 1.00000 4.49061 1.00000
+ 342 4.49415 1.00000 4.49415 1.00000
+ 343 4.52511 1.00000 4.52511 1.00000
+ 344 4.54053 1.00000 4.54053 1.00000
+ 345 4.56178 1.00000 4.56178 1.00000
+ 346 4.56740 1.00000 4.56740 1.00000
+ 347 4.58158 1.00000 4.58158 1.00000
+ 348 4.63312 1.00000 4.63312 1.00000
+ 349 4.64730 1.00000 4.64730 1.00000
+ 350 4.66184 1.00000 4.66184 1.00000
+ 351 4.68549 1.00000 4.68549 1.00000
+ 352 4.69056 1.00000 4.69056 1.00000
+ 353 4.73147 1.00000 4.73147 1.00000
+ 354 4.73667 1.00000 4.73667 1.00000
+ 355 4.74760 1.00000 4.74760 1.00000
+ 356 4.75523 1.00000 4.75523 1.00000
+ 357 4.76899 1.00000 4.76899 1.00000
+ 358 4.77477 1.00000 4.77477 1.00000
+ 359 4.79744 1.00000 4.79744 1.00000
+ 360 4.82383 1.00000 4.82383 1.00000
+ 361 4.84587 1.00000 4.84587 1.00000
+ 362 4.85388 1.00000 4.85388 1.00000
+ 363 4.91505 1.00000 4.91505 1.00000
+ 364 4.97455 1.00000 4.97455 1.00000
+ 365 4.97695 1.00000 4.97695 1.00000
+ 366 4.98441 1.00000 4.98441 1.00000
+ 367 4.98991 1.00000 4.98991 1.00000
+ 368 5.00467 1.00000 5.00467 1.00000
+ 369 5.00618 1.00000 5.00618 1.00000
+ 370 5.06810 1.00000 5.06810 1.00000
+ 371 5.06958 1.00000 5.06958 1.00000
+ 372 5.11016 1.00000 5.11016 1.00000
+ 373 5.19039 1.00000 5.19039 1.00000
+ 374 5.19076 1.00000 5.19076 1.00000
+ 375 5.21882 1.00000 5.21882 1.00000
+ 376 5.23007 1.00000 5.23007 1.00000
+ 377 5.29024 1.00000 5.29024 1.00000
+ 378 5.29712 1.00000 5.29712 1.00000
+ 379 5.33803 1.00000 5.33803 1.00000
+ 380 5.42845 1.00000 5.42845 1.00000
+ 381 5.43730 1.00000 5.43730 1.00000
+ 382 5.44561 1.00000 5.44561 1.00000
+ 383 5.46704 1.00000 5.46704 1.00000
+ 384 6.88498 1.00000 6.88498 1.00000
+ 385 9.35861 0.49985 9.35861 0.49985
+ 386 10.27893 0.00010 10.27893 0.00010
+ 387 10.38523 0.00003 10.38523 0.00003
+ 388 10.47116 0.00001 10.47116 0.00001
+ 389 11.80994 0.00000 11.80994 0.00000
+ 390 12.03268 0.00000 12.03268 0.00000
+ 391 12.31412 0.00000 12.31412 0.00000
+ 392 12.40830 0.00000 12.40830 0.00000
+ 393 12.41700 0.00000 12.41700 0.00000
+ 394 12.52103 0.00000 12.52103 0.00000
+ 395 12.63247 0.00000 12.63247 0.00000
+ 396 12.67813 0.00000 12.67813 0.00000
+ 397 12.68082 0.00000 12.68082 0.00000
+ 398 12.85548 0.00000 12.85548 0.00000
+ 399 13.00413 0.00000 13.00413 0.00000
+ 400 13.03439 0.00000 13.03439 0.00000
+ 401 13.26275 0.00000 13.26275 0.00000
+ 402 13.26637 0.00000 13.26637 0.00000
+ 403 13.50694 0.00000 13.50694 0.00000
+ 404 13.70580 0.00000 13.70580 0.00000
+ 405 13.71381 0.00000 13.71381 0.00000
+ 406 13.96980 0.00000 13.96980 0.00000
+ 407 14.02228 0.00000 14.02228 0.00000
+ 408 14.03032 0.00000 14.03032 0.00000
+ 409 14.06265 0.00000 14.06265 0.00000
+ 410 14.09551 0.00000 14.09551 0.00000
+ 411 14.13024 0.00000 14.13024 0.00000
+ 412 14.13726 0.00000 14.13726 0.00000
+ 413 14.37218 0.00000 14.37218 0.00000
+ 414 14.46158 0.00000 14.46158 0.00000
+ 415 14.52600 0.00000 14.52600 0.00000
+ 416 14.70274 0.00000 14.70274 0.00000
+ 417 14.71948 0.00000 14.71948 0.00000
+ 418 14.81841 0.00000 14.81841 0.00000
+ 419 14.87645 0.00000 14.87645 0.00000
+ 420 14.90787 0.00000 14.90787 0.00000
+ 421 15.01520 0.00000 15.01520 0.00000
+ 422 15.01602 0.00000 15.01602 0.00000
+ 423 15.14103 0.00000 15.14103 0.00000
+ 424 15.25045 0.00000 15.25045 0.00000
+ 425 15.31408 0.00000 15.31408 0.00000
+ 426 15.38718 0.00000 15.38718 0.00000
+ 427 15.43833 0.00000 15.43833 0.00000
+ 428 15.44891 0.00000 15.44891 0.00000
+ 429 15.45919 0.00000 15.45919 0.00000
+ 430 15.53627 0.00000 15.53627 0.00000
+ 431 15.55056 0.00000 15.55056 0.00000
+ 432 15.62370 0.00000 15.62370 0.00000
+ 433 15.67124 0.00000 15.67124 0.00000
+ 434 15.73807 0.00000 15.73807 0.00000
+ 435 15.84888 0.00000 15.84888 0.00000
+ 436 15.90261 0.00000 15.90261 0.00000
+ 437 15.94780 0.00000 15.94780 0.00000
+ 438 16.23510 0.00000 16.23510 0.00000
+ 439 16.28729 0.00000 16.28729 0.00000
+ 440 16.30933 0.00000 16.30933 0.00000
+ 441 16.35840 0.00000 16.35840 0.00000
+ 442 16.36803 0.00000 16.36803 0.00000
+ 443 16.46995 0.00000 16.46995 0.00000
+ 444 16.49543 0.00000 16.49543 0.00000
+ 445 16.50376 0.00000 16.50376 0.00000
+ 446 16.53784 0.00000 16.53784 0.00000
+ 447 16.58256 0.00000 16.58256 0.00000
+ 448 16.59601 0.00000 16.59601 0.00000
+ 449 16.71989 0.00000 16.71989 0.00000
+ 450 16.74704 0.00000 16.74704 0.00000
+ 451 16.79450 0.00000 16.79450 0.00000
+ 452 16.88514 0.00000 16.88514 0.00000
+ 453 16.96948 0.00000 16.96948 0.00000
+ 454 17.01243 0.00000 17.01243 0.00000
+ 455 17.02384 0.00000 17.02384 0.00000
+ 456 17.04334 0.00000 17.04334 0.00000
+ 457 17.09085 0.00000 17.09085 0.00000
+ 458 17.13130 0.00000 17.13130 0.00000
+ 459 17.13775 0.00000 17.13775 0.00000
+ 460 17.16166 0.00000 17.16166 0.00000
+ 461 17.17147 0.00000 17.17147 0.00000
+ 462 17.25480 0.00000 17.25480 0.00000
+ 463 17.29170 0.00000 17.29170 0.00000
+ 464 17.29798 0.00000 17.29798 0.00000
+ 465 17.35172 0.00000 17.35172 0.00000
+ 466 17.50057 0.00000 17.50055 0.00000
+
+Fermi level: 9.35855
+
+Gap: 2.474 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02839 -0.00591 0.02114
+ 1 Mg 0.00716 0.00519 -0.00286
+ 2 Mg 0.00499 0.01409 -0.00366
+ 3 Mg 0.02342 -0.02058 -0.00922
+ 4 Mg -0.00716 -0.00519 0.00286
+ 5 Mg -0.02314 0.00738 0.03953
+ 6 Mg -0.02839 0.00591 -0.02114
+ 7 Mg 0.02310 -0.01387 0.00503
+ 8 Mg -0.04243 -0.01847 -0.00333
+ 9 Mg -0.02342 0.02058 0.00922
+ 10 Mg 0.02773 0.01036 -0.01385
+ 11 Mg -0.00499 -0.01409 0.00366
+ 12 Mg 0.00327 0.00728 -0.00368
+ 13 Mg 0.02796 -0.00095 -0.01690
+ 14 Mg -0.01592 0.00065 -0.02865
+ 15 Mg -0.01575 -0.00510 -0.02616
+ 16 Mg 0.00387 0.01842 -0.01992
+ 17 Mg -0.00481 0.00989 -0.03416
+ 18 Mg -0.00042 0.01266 0.00311
+ 19 Mg 0.01250 0.00455 0.02796
+ 20 Mg 0.00101 0.02147 0.00841
+ 21 Mg 0.02656 0.00880 -0.00044
+ 22 Mg 0.00653 -0.00563 -0.00173
+ 23 Mg 0.00910 -0.01171 -0.00412
+ 24 Mg -0.00195 0.01568 0.00128
+ 25 Mg 0.01588 -0.00163 -0.02299
+ 26 Mg 0.00727 -0.00276 -0.00511
+ 27 Mg -0.01250 -0.00455 -0.02796
+ 28 Mg 0.00043 -0.01266 -0.00310
+ 29 Mg -0.00387 -0.01842 0.01992
+ 30 Mg 0.01575 0.00510 0.02616
+ 31 Mg 0.01592 -0.00065 0.02865
+ 32 Mg 0.01413 0.02693 -0.01151
+ 33 Mg -0.01588 0.00163 0.02299
+ 34 Mg 0.00195 -0.01568 -0.00128
+ 35 Mg -0.00653 0.00563 0.00173
+ 36 Mg -0.02656 -0.00880 0.00045
+ 37 Mg -0.00101 -0.02147 -0.00841
+ 38 Mg 0.04243 0.01847 0.00333
+ 39 Mg -0.02310 0.01387 -0.00503
+ 40 Mg -0.00727 0.00275 0.00511
+ 41 Mg 0.02314 -0.00738 -0.03953
+ 42 Mg -0.02796 0.00095 0.01690
+ 43 Mg -0.00327 -0.00728 0.00368
+ 44 Mg -0.01413 -0.02693 0.01151
+ 45 Mg -0.02773 -0.01036 0.01385
+ 46 Mg 0.00481 -0.00989 0.03416
+ 47 Mg -0.00910 0.01171 0.00412
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O 0.03782 0.00414 0.00453
+ 50 O 0.02819 0.01190 0.00685
+ 51 O 0.02130 0.03149 0.02349
+ 52 O 0.00427 0.00787 0.01794
+ 53 O 0.07606 0.01286 -0.04199
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.01266 -0.03834 0.00989
+ 56 O -0.00427 -0.00787 -0.01794
+ 57 O -0.03407 0.00146 0.02628
+ 58 O 0.05653 0.00955 -0.03121
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O -0.01158 0.03853 -0.01049
+ 61 O -0.02819 -0.01190 -0.00685
+ 62 O -0.03843 -0.01371 0.01374
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.03782 -0.00414 -0.00453
+ 65 O -0.03480 -0.00588 0.01921
+ 66 O 0.01158 -0.03852 0.01049
+ 67 O -0.03110 0.02742 -0.04794
+ 68 O -0.03915 0.02393 0.00446
+ 69 O -0.02130 -0.03149 -0.02349
+ 70 O -0.02872 -0.00485 0.01585
+ 71 O -0.01266 0.03834 -0.00989
+ 72 O -0.02393 -0.01971 -0.04938
+ 73 O -0.01720 -0.03345 0.02665
+ 74 O -0.07606 -0.01286 0.04199
+ 75 O 0.01620 0.00499 -0.03436
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.01073 -0.00896 -0.01438
+ 78 O 0.01720 0.03345 -0.02665
+ 79 O 0.02393 0.01971 0.04938
+ 80 O -0.05653 -0.00956 0.03121
+ 81 O -0.00082 -0.02803 -0.03480
+ 82 O 0.00000 0.00000 0.00000
+ 83 O 0.01144 -0.00520 -0.02873
+ 84 O 0.03915 -0.02393 -0.00446
+ 85 O 0.03110 -0.02743 0.04794
+ 86 O 0.00000 0.00000 -0.00000
+ 87 O 0.03480 0.00588 -0.01921
+ 88 O -0.01144 0.00520 0.02873
+ 89 O 0.03843 0.01371 -0.01374
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O 0.02872 0.00485 -0.01585
+ 92 O 0.01073 0.00896 0.01438
+ 93 O 0.03407 -0.00146 -0.02628
+ 94 O -0.01620 -0.00499 0.03436
+ 95 O 0.00082 0.02803 0.03480
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgMO OMg
+ O OMO O OMOMO
+ O Mgg MgMOMg Mg O
+ OMg MOMg OOMgO
+ OMggOO OOMgg
+ Mg MgOMgMg MO Mg
+ Mg MO OMg OMgOO
+ O MgO OMgMg
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.233953 0.132138 7.699780 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.531752 -2.170020 7.057316 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.193398 5.244420 7.740218 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.396681 2.925319 7.014299 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.813026 0.136397 7.886701 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.545507 0.611402 6.276237 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.515228 -2.165761 7.244237 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.056045 -1.728473 5.712688 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.377502 -1.274511 4.191702 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.040769 5.209174 7.929719 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.599705 5.647766 6.431438 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.755947 2.890072 7.203799 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.773462 3.367637 5.687700 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.837458 3.784074 4.275465 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.498575 0.512051 6.494179 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.959281 0.977230 5.005146 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.703329 1.450031 3.498931 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.290305 -1.696688 5.712249 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.595239 -1.325755 4.295146 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.020209 -0.811666 2.756356 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.604734 5.680202 6.457472 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.065936 6.224748 5.296927 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.524017 6.533621 3.486087 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.354572 3.329320 5.769222 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.880227 3.595643 4.506820 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.122253 4.033045 2.712421 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.089713 1.028320 4.973693 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.417241 1.392701 3.648223 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.842211 1.906790 2.109433 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.140780 -0.868996 2.905647 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.478170 -0.396195 1.399433 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.061125 0.068985 -0.089600 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.266049 6.106190 5.000077 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.840979 6.716107 3.692158 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.161501 7.153508 1.897758 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.242742 4.215530 2.918492 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.784661 4.524403 1.107652 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.886009 5.068949 -0.052893 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.814953 1.855546 2.212877 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.381405 2.309508 0.691891 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.660089 -0.447285 1.430885 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 4.982957 -0.030366 0.128342 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.193619 6.965078 2.129114 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.492188 7.381515 0.716879 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.765028 4.642961 1.404502 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.318430 5.101386 -0.026859 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.459497 2.277723 0.692330 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.676505 7.419831 0.635357 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.322848 -0.201852 4.706010 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.488627 7.793274 3.951734 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.504680 4.936048 4.742010 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.078728 2.603215 4.004454 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.730655 -0.123503 4.554476 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.788351 7.669651 3.833433 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.952349 8.145936 2.400125 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.159340 8.489383 1.144595 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.525003 4.971545 4.518584 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015538 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.094777 2.671747 3.902861 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.542450 2.955877 2.452845 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.003032 3.517974 1.150700 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.885398 0.782887 1.698569 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.631939 1.121003 0.489938 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.623948 8.077404 2.501718 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.941209 8.653593 0.944685 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.663783 6.403507 8.183354 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.785955 5.813104 1.662569 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.000919 6.243657 0.363881 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.507076 3.079500 2.571145 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.039948 3.488823 0.995867 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.553917 1.281837 8.227578 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.168105 0.704539 1.850103 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.650750 1.211574 0.298483 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016811 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.554054 6.370029 8.200210 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.320984 6.852656 6.716440 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.758673 7.260327 5.408711 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.243728 5.777607 1.885995 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.795825 6.249504 0.237291 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437450 4.067247 7.472008 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.489528 1.260163 7.991023 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.211118 1.730986 6.760663 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.659934 2.095558 5.459894 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.194489 -0.539967 5.914641 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.947923 6.874329 6.952995 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.284307 7.231177 5.253879 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.282193 4.505494 6.040698 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.116603 1.764463 6.743807 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.440615 2.259768 5.259983 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.786701 -0.630539 6.106096 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.922901 4.499647 6.167288 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:11:05 69.931990 -1.11 -0.0000
+iter: 2 18:11:09 69.874360 -2.15 -2.35 -0.0000
+iter: 3 18:11:14 70.021848c -3.06 -2.36 -0.0000
+iter: 4 18:11:19 70.077569c -3.22 -2.51 -0.0000
+iter: 5 18:11:23 70.103504c -3.63 -2.68 +0.0000
+iter: 6 18:11:28 70.101014c -3.82 -3.15 +0.0000
+iter: 7 18:11:32 70.102255c -4.61 -3.25 +0.0000
+iter: 8 18:11:37 70.104391c -4.45 -3.46 +0.0000
+iter: 9 18:11:41 70.104708c -5.16 -3.67 +0.0000
+iter: 10 18:11:46 70.105059c -5.91 -3.89 -0.0000
+iter: 11 18:11:50 70.105036c -6.67 -4.24c -0.0000
+iter: 12 18:11:55 70.104840c -6.49 -4.30c -0.0000
+iter: 13 18:12:00 70.104866c -7.43c -4.51c -0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (-1.451366, -5.858941, -4.422963) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1190.593711
+Potential: +1760.378457
+External: +0.000000
+XC: -507.956613
+Entropy (-ST): -0.150298
+Local: +8.351882
+SIC: +0.000000
+--------------------------
+Free energy: +70.029717
+Extrapolated: +70.104866
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.70846 1.00000 -68.70846 1.00000
+ 1 -67.30650 1.00000 -67.30650 1.00000
+ 2 -67.30638 1.00000 -67.30638 1.00000
+ 3 -67.30604 1.00000 -67.30604 1.00000
+ 4 -67.30569 1.00000 -67.30569 1.00000
+ 5 -67.11230 1.00000 -67.11230 1.00000
+ 6 -67.11210 1.00000 -67.11210 1.00000
+ 7 -66.97519 1.00000 -66.97519 1.00000
+ 8 -66.97440 1.00000 -66.97440 1.00000
+ 9 -66.97368 1.00000 -66.97368 1.00000
+ 10 -66.97332 1.00000 -66.97332 1.00000
+ 11 -66.76631 1.00000 -66.76631 1.00000
+ 12 -66.76549 1.00000 -66.76549 1.00000
+ 13 -66.76522 1.00000 -66.76522 1.00000
+ 14 -66.76512 1.00000 -66.76512 1.00000
+ 15 -66.76137 1.00000 -66.76137 1.00000
+ 16 -66.76123 1.00000 -66.76123 1.00000
+ 17 -66.75804 1.00000 -66.75804 1.00000
+ 18 -66.75740 1.00000 -66.75740 1.00000
+ 19 -66.75486 1.00000 -66.75486 1.00000
+ 20 -66.75468 1.00000 -66.75468 1.00000
+ 21 -66.75423 1.00000 -66.75423 1.00000
+ 22 -66.75412 1.00000 -66.75412 1.00000
+ 23 -66.69331 1.00000 -66.69331 1.00000
+ 24 -66.69315 1.00000 -66.69315 1.00000
+ 25 -66.69262 1.00000 -66.69262 1.00000
+ 26 -66.69255 1.00000 -66.69255 1.00000
+ 27 -66.67648 1.00000 -66.67648 1.00000
+ 28 -66.67547 1.00000 -66.67547 1.00000
+ 29 -66.67320 1.00000 -66.67320 1.00000
+ 30 -66.67245 1.00000 -66.67245 1.00000
+ 31 -66.61996 1.00000 -66.61996 1.00000
+ 32 -66.61942 1.00000 -66.61942 1.00000
+ 33 -66.61938 1.00000 -66.61938 1.00000
+ 34 -66.61925 1.00000 -66.61925 1.00000
+ 35 -66.58004 1.00000 -66.58004 1.00000
+ 36 -66.57982 1.00000 -66.57982 1.00000
+ 37 -66.56575 1.00000 -66.56575 1.00000
+ 38 -66.56468 1.00000 -66.56468 1.00000
+ 39 -66.56238 1.00000 -66.56238 1.00000
+ 40 -66.56184 1.00000 -66.56184 1.00000
+ 41 -66.53170 1.00000 -66.53170 1.00000
+ 42 -66.53170 1.00000 -66.53170 1.00000
+ 43 -66.42041 1.00000 -66.42041 1.00000
+ 44 -66.42025 1.00000 -66.42025 1.00000
+ 45 -66.39356 1.00000 -66.39356 1.00000
+ 46 -66.39323 1.00000 -66.39323 1.00000
+ 47 -66.39172 1.00000 -66.39172 1.00000
+ 48 -66.39124 1.00000 -66.39124 1.00000
+ 49 -35.47154 1.00000 -35.47154 1.00000
+ 50 -35.45361 1.00000 -35.45361 1.00000
+ 51 -35.44506 1.00000 -35.44506 1.00000
+ 52 -34.10021 1.00000 -34.10021 1.00000
+ 53 -34.09632 1.00000 -34.09632 1.00000
+ 54 -34.09199 1.00000 -34.09199 1.00000
+ 55 -34.09183 1.00000 -34.09183 1.00000
+ 56 -34.02621 1.00000 -34.02621 1.00000
+ 57 -34.02563 1.00000 -34.02563 1.00000
+ 58 -34.02549 1.00000 -34.02549 1.00000
+ 59 -34.02480 1.00000 -34.02480 1.00000
+ 60 -34.00828 1.00000 -34.00828 1.00000
+ 61 -34.00487 1.00000 -34.00487 1.00000
+ 62 -34.00396 1.00000 -34.00396 1.00000
+ 63 -34.00067 1.00000 -34.00067 1.00000
+ 64 -33.91145 1.00000 -33.91145 1.00000
+ 65 -33.90502 1.00000 -33.90502 1.00000
+ 66 -33.83082 1.00000 -33.83082 1.00000
+ 67 -33.83066 1.00000 -33.83066 1.00000
+ 68 -33.80924 1.00000 -33.80924 1.00000
+ 69 -33.80911 1.00000 -33.80911 1.00000
+ 70 -33.73366 1.00000 -33.73366 1.00000
+ 71 -33.73335 1.00000 -33.73335 1.00000
+ 72 -33.72722 1.00000 -33.72722 1.00000
+ 73 -33.72718 1.00000 -33.72718 1.00000
+ 74 -33.72180 1.00000 -33.72180 1.00000
+ 75 -33.71965 1.00000 -33.71965 1.00000
+ 76 -33.69878 1.00000 -33.69878 1.00000
+ 77 -33.69773 1.00000 -33.69773 1.00000
+ 78 -33.69579 1.00000 -33.69579 1.00000
+ 79 -33.69559 1.00000 -33.69559 1.00000
+ 80 -33.69507 1.00000 -33.69507 1.00000
+ 81 -33.69230 1.00000 -33.69230 1.00000
+ 82 -33.56181 1.00000 -33.56181 1.00000
+ 83 -33.56009 1.00000 -33.56009 1.00000
+ 84 -33.53828 1.00000 -33.53828 1.00000
+ 85 -33.53618 1.00000 -33.53618 1.00000
+ 86 -33.53464 1.00000 -33.53464 1.00000
+ 87 -33.53297 1.00000 -33.53297 1.00000
+ 88 -33.52022 1.00000 -33.52022 1.00000
+ 89 -33.51881 1.00000 -33.51881 1.00000
+ 90 -33.51551 1.00000 -33.51551 1.00000
+ 91 -33.51494 1.00000 -33.51494 1.00000
+ 92 -33.51416 1.00000 -33.51416 1.00000
+ 93 -33.51265 1.00000 -33.51265 1.00000
+ 94 -33.50324 1.00000 -33.50324 1.00000
+ 95 -33.50120 1.00000 -33.50120 1.00000
+ 96 -33.49973 1.00000 -33.49973 1.00000
+ 97 -33.49781 1.00000 -33.49781 1.00000
+ 98 -33.49582 1.00000 -33.49582 1.00000
+ 99 -33.49563 1.00000 -33.49563 1.00000
+ 100 -33.49497 1.00000 -33.49497 1.00000
+ 101 -33.49494 1.00000 -33.49494 1.00000
+ 102 -33.49394 1.00000 -33.49394 1.00000
+ 103 -33.49252 1.00000 -33.49252 1.00000
+ 104 -33.49221 1.00000 -33.49221 1.00000
+ 105 -33.48893 1.00000 -33.48893 1.00000
+ 106 -33.48118 1.00000 -33.48118 1.00000
+ 107 -33.47951 1.00000 -33.47951 1.00000
+ 108 -33.47918 1.00000 -33.47918 1.00000
+ 109 -33.47884 1.00000 -33.47884 1.00000
+ 110 -33.47788 1.00000 -33.47788 1.00000
+ 111 -33.47508 1.00000 -33.47508 1.00000
+ 112 -33.47287 1.00000 -33.47287 1.00000
+ 113 -33.47175 1.00000 -33.47175 1.00000
+ 114 -33.47089 1.00000 -33.47089 1.00000
+ 115 -33.46618 1.00000 -33.46618 1.00000
+ 116 -33.46377 1.00000 -33.46377 1.00000
+ 117 -33.46151 1.00000 -33.46151 1.00000
+ 118 -33.45043 1.00000 -33.45043 1.00000
+ 119 -33.44663 1.00000 -33.44663 1.00000
+ 120 -33.43876 1.00000 -33.43876 1.00000
+ 121 -33.43778 1.00000 -33.43778 1.00000
+ 122 -33.43656 1.00000 -33.43656 1.00000
+ 123 -33.43518 1.00000 -33.43518 1.00000
+ 124 -33.43237 1.00000 -33.43237 1.00000
+ 125 -33.43202 1.00000 -33.43202 1.00000
+ 126 -33.43128 1.00000 -33.43128 1.00000
+ 127 -33.43081 1.00000 -33.43081 1.00000
+ 128 -33.42628 1.00000 -33.42628 1.00000
+ 129 -33.42368 1.00000 -33.42368 1.00000
+ 130 -33.42076 1.00000 -33.42076 1.00000
+ 131 -33.41909 1.00000 -33.41909 1.00000
+ 132 -33.41139 1.00000 -33.41139 1.00000
+ 133 -33.41032 1.00000 -33.41032 1.00000
+ 134 -33.41023 1.00000 -33.41023 1.00000
+ 135 -33.40616 1.00000 -33.40616 1.00000
+ 136 -33.40458 1.00000 -33.40458 1.00000
+ 137 -33.40301 1.00000 -33.40301 1.00000
+ 138 -33.39550 1.00000 -33.39550 1.00000
+ 139 -33.38904 1.00000 -33.38904 1.00000
+ 140 -33.37800 1.00000 -33.37800 1.00000
+ 141 -33.37223 1.00000 -33.37223 1.00000
+ 142 -33.36439 1.00000 -33.36439 1.00000
+ 143 -33.36309 1.00000 -33.36309 1.00000
+ 144 -33.36297 1.00000 -33.36297 1.00000
+ 145 -33.36076 1.00000 -33.36076 1.00000
+ 146 -33.35703 1.00000 -33.35703 1.00000
+ 147 -33.35638 1.00000 -33.35638 1.00000
+ 148 -33.35635 1.00000 -33.35635 1.00000
+ 149 -33.35543 1.00000 -33.35543 1.00000
+ 150 -33.34739 1.00000 -33.34739 1.00000
+ 151 -33.34720 1.00000 -33.34720 1.00000
+ 152 -33.34666 1.00000 -33.34666 1.00000
+ 153 -33.34615 1.00000 -33.34615 1.00000
+ 154 -33.33250 1.00000 -33.33250 1.00000
+ 155 -33.32722 1.00000 -33.32722 1.00000
+ 156 -33.32592 1.00000 -33.32592 1.00000
+ 157 -33.32527 1.00000 -33.32527 1.00000
+ 158 -33.32436 1.00000 -33.32436 1.00000
+ 159 -33.32346 1.00000 -33.32346 1.00000
+ 160 -33.32227 1.00000 -33.32227 1.00000
+ 161 -33.32159 1.00000 -33.32159 1.00000
+ 162 -33.31523 1.00000 -33.31523 1.00000
+ 163 -33.31371 1.00000 -33.31371 1.00000
+ 164 -33.30170 1.00000 -33.30170 1.00000
+ 165 -33.29124 1.00000 -33.29124 1.00000
+ 166 -33.29038 1.00000 -33.29038 1.00000
+ 167 -33.28869 1.00000 -33.28869 1.00000
+ 168 -33.28858 1.00000 -33.28858 1.00000
+ 169 -33.28809 1.00000 -33.28809 1.00000
+ 170 -33.28054 1.00000 -33.28054 1.00000
+ 171 -33.27389 1.00000 -33.27389 1.00000
+ 172 -33.27246 1.00000 -33.27246 1.00000
+ 173 -33.26786 1.00000 -33.26786 1.00000
+ 174 -33.25483 1.00000 -33.25483 1.00000
+ 175 -33.25480 1.00000 -33.25480 1.00000
+ 176 -33.25207 1.00000 -33.25207 1.00000
+ 177 -33.25128 1.00000 -33.25128 1.00000
+ 178 -33.16675 1.00000 -33.16675 1.00000
+ 179 -33.16622 1.00000 -33.16622 1.00000
+ 180 -33.15588 1.00000 -33.15588 1.00000
+ 181 -33.15545 1.00000 -33.15545 1.00000
+ 182 -33.14533 1.00000 -33.14533 1.00000
+ 183 -33.14351 1.00000 -33.14351 1.00000
+ 184 -33.14219 1.00000 -33.14219 1.00000
+ 185 -33.14171 1.00000 -33.14171 1.00000
+ 186 -33.14014 1.00000 -33.14014 1.00000
+ 187 -33.13939 1.00000 -33.13939 1.00000
+ 188 -33.13876 1.00000 -33.13876 1.00000
+ 189 -33.13679 1.00000 -33.13679 1.00000
+ 190 -33.12324 1.00000 -33.12324 1.00000
+ 191 -33.12320 1.00000 -33.12320 1.00000
+ 192 -33.12310 1.00000 -33.12310 1.00000
+ 193 -33.12274 1.00000 -33.12274 1.00000
+ 194 -33.10587 1.00000 -33.10587 1.00000
+ 195 -33.10582 1.00000 -33.10582 1.00000
+ 196 -14.37448 1.00000 -14.37448 1.00000
+ 197 -13.96614 1.00000 -13.96614 1.00000
+ 198 -13.94104 1.00000 -13.94104 1.00000
+ 199 -13.87732 1.00000 -13.87732 1.00000
+ 200 -13.84332 1.00000 -13.84332 1.00000
+ 201 -13.80507 1.00000 -13.80507 1.00000
+ 202 -13.79378 1.00000 -13.79378 1.00000
+ 203 -13.75748 1.00000 -13.75748 1.00000
+ 204 -13.71440 1.00000 -13.71440 1.00000
+ 205 -13.69135 1.00000 -13.69135 1.00000
+ 206 -13.65306 1.00000 -13.65306 1.00000
+ 207 -13.63209 1.00000 -13.63209 1.00000
+ 208 -13.56292 1.00000 -13.56292 1.00000
+ 209 -13.55653 1.00000 -13.55653 1.00000
+ 210 -13.51839 1.00000 -13.51839 1.00000
+ 211 -13.49268 1.00000 -13.49268 1.00000
+ 212 -13.48694 1.00000 -13.48694 1.00000
+ 213 -13.48110 1.00000 -13.48110 1.00000
+ 214 -13.41854 1.00000 -13.41854 1.00000
+ 215 -13.38076 1.00000 -13.38076 1.00000
+ 216 -13.37743 1.00000 -13.37743 1.00000
+ 217 -13.34911 1.00000 -13.34911 1.00000
+ 218 -13.33118 1.00000 -13.33118 1.00000
+ 219 -13.32195 1.00000 -13.32195 1.00000
+ 220 -13.30787 1.00000 -13.30787 1.00000
+ 221 -13.28833 1.00000 -13.28833 1.00000
+ 222 -13.28787 1.00000 -13.28787 1.00000
+ 223 -13.27704 1.00000 -13.27704 1.00000
+ 224 -13.23446 1.00000 -13.23446 1.00000
+ 225 -13.21102 1.00000 -13.21102 1.00000
+ 226 -13.20276 1.00000 -13.20276 1.00000
+ 227 -13.20128 1.00000 -13.20128 1.00000
+ 228 -13.19505 1.00000 -13.19505 1.00000
+ 229 -13.18978 1.00000 -13.18978 1.00000
+ 230 -13.17366 1.00000 -13.17366 1.00000
+ 231 -13.17337 1.00000 -13.17337 1.00000
+ 232 -13.15669 1.00000 -13.15669 1.00000
+ 233 -13.14916 1.00000 -13.14916 1.00000
+ 234 -13.12309 1.00000 -13.12309 1.00000
+ 235 -13.11971 1.00000 -13.11971 1.00000
+ 236 -13.10083 1.00000 -13.10083 1.00000
+ 237 -13.06509 1.00000 -13.06509 1.00000
+ 238 -13.05495 1.00000 -13.05495 1.00000
+ 239 -13.04241 1.00000 -13.04241 1.00000
+ 240 -12.98573 1.00000 -12.98573 1.00000
+ 241 -12.97367 1.00000 -12.97367 1.00000
+ 242 -12.87549 1.00000 -12.87549 1.00000
+ 243 0.42615 1.00000 0.42615 1.00000
+ 244 0.45151 1.00000 0.45151 1.00000
+ 245 0.47341 1.00000 0.47341 1.00000
+ 246 0.53857 1.00000 0.53857 1.00000
+ 247 0.94331 1.00000 0.94331 1.00000
+ 248 0.97960 1.00000 0.97960 1.00000
+ 249 0.98444 1.00000 0.98444 1.00000
+ 250 0.98687 1.00000 0.98687 1.00000
+ 251 1.30944 1.00000 1.30944 1.00000
+ 252 1.34297 1.00000 1.34297 1.00000
+ 253 1.35757 1.00000 1.35757 1.00000
+ 254 1.35781 1.00000 1.35781 1.00000
+ 255 1.37241 1.00000 1.37241 1.00000
+ 256 1.43144 1.00000 1.43144 1.00000
+ 257 1.45334 1.00000 1.45334 1.00000
+ 258 1.52280 1.00000 1.52280 1.00000
+ 259 1.53168 1.00000 1.53168 1.00000
+ 260 1.56526 1.00000 1.56526 1.00000
+ 261 1.56742 1.00000 1.56742 1.00000
+ 262 1.59315 1.00000 1.59315 1.00000
+ 263 1.59404 1.00000 1.59404 1.00000
+ 264 1.59432 1.00000 1.59432 1.00000
+ 265 1.63792 1.00000 1.63792 1.00000
+ 266 1.64074 1.00000 1.64074 1.00000
+ 267 1.70326 1.00000 1.70326 1.00000
+ 268 1.77435 1.00000 1.77435 1.00000
+ 269 1.78051 1.00000 1.78051 1.00000
+ 270 1.78567 1.00000 1.78567 1.00000
+ 271 1.81219 1.00000 1.81219 1.00000
+ 272 1.85491 1.00000 1.85491 1.00000
+ 273 1.86569 1.00000 1.86569 1.00000
+ 274 1.88594 1.00000 1.88594 1.00000
+ 275 1.90293 1.00000 1.90293 1.00000
+ 276 2.05623 1.00000 2.05623 1.00000
+ 277 2.07531 1.00000 2.07531 1.00000
+ 278 2.14706 1.00000 2.14706 1.00000
+ 279 2.15811 1.00000 2.15811 1.00000
+ 280 2.16546 1.00000 2.16546 1.00000
+ 281 2.21844 1.00000 2.21844 1.00000
+ 282 2.27349 1.00000 2.27349 1.00000
+ 283 2.28438 1.00000 2.28438 1.00000
+ 284 2.40042 1.00000 2.40042 1.00000
+ 285 2.40651 1.00000 2.40651 1.00000
+ 286 2.40944 1.00000 2.40944 1.00000
+ 287 2.52314 1.00000 2.52314 1.00000
+ 288 2.53811 1.00000 2.53811 1.00000
+ 289 2.55820 1.00000 2.55820 1.00000
+ 290 2.56733 1.00000 2.56733 1.00000
+ 291 2.62581 1.00000 2.62581 1.00000
+ 292 2.64386 1.00000 2.64386 1.00000
+ 293 2.70844 1.00000 2.70844 1.00000
+ 294 2.78028 1.00000 2.78028 1.00000
+ 295 2.79184 1.00000 2.79184 1.00000
+ 296 2.85757 1.00000 2.85757 1.00000
+ 297 2.89740 1.00000 2.89740 1.00000
+ 298 2.92661 1.00000 2.92661 1.00000
+ 299 2.99975 1.00000 2.99975 1.00000
+ 300 3.07068 1.00000 3.07068 1.00000
+ 301 3.07534 1.00000 3.07534 1.00000
+ 302 3.18023 1.00000 3.18023 1.00000
+ 303 3.21953 1.00000 3.21953 1.00000
+ 304 3.32441 1.00000 3.32441 1.00000
+ 305 3.39688 1.00000 3.39688 1.00000
+ 306 3.42693 1.00000 3.42693 1.00000
+ 307 3.43605 1.00000 3.43605 1.00000
+ 308 3.44239 1.00000 3.44239 1.00000
+ 309 3.47079 1.00000 3.47079 1.00000
+ 310 3.58250 1.00000 3.58250 1.00000
+ 311 3.64165 1.00000 3.64165 1.00000
+ 312 3.70777 1.00000 3.70777 1.00000
+ 313 3.70879 1.00000 3.70879 1.00000
+ 314 3.98316 1.00000 3.98316 1.00000
+ 315 4.01986 1.00000 4.01986 1.00000
+ 316 4.03047 1.00000 4.03047 1.00000
+ 317 4.06787 1.00000 4.06787 1.00000
+ 318 4.13158 1.00000 4.13158 1.00000
+ 319 4.13811 1.00000 4.13811 1.00000
+ 320 4.14692 1.00000 4.14692 1.00000
+ 321 4.14943 1.00000 4.14943 1.00000
+ 322 4.16041 1.00000 4.16041 1.00000
+ 323 4.16870 1.00000 4.16870 1.00000
+ 324 4.17320 1.00000 4.17320 1.00000
+ 325 4.20843 1.00000 4.20843 1.00000
+ 326 4.22756 1.00000 4.22756 1.00000
+ 327 4.26104 1.00000 4.26104 1.00000
+ 328 4.28671 1.00000 4.28671 1.00000
+ 329 4.32427 1.00000 4.32427 1.00000
+ 330 4.35505 1.00000 4.35505 1.00000
+ 331 4.35646 1.00000 4.35646 1.00000
+ 332 4.37283 1.00000 4.37283 1.00000
+ 333 4.39000 1.00000 4.39000 1.00000
+ 334 4.39506 1.00000 4.39506 1.00000
+ 335 4.40182 1.00000 4.40182 1.00000
+ 336 4.41837 1.00000 4.41837 1.00000
+ 337 4.46220 1.00000 4.46220 1.00000
+ 338 4.47110 1.00000 4.47110 1.00000
+ 339 4.47851 1.00000 4.47851 1.00000
+ 340 4.49196 1.00000 4.49196 1.00000
+ 341 4.49912 1.00000 4.49912 1.00000
+ 342 4.51312 1.00000 4.51312 1.00000
+ 343 4.52009 1.00000 4.52009 1.00000
+ 344 4.52763 1.00000 4.52763 1.00000
+ 345 4.53248 1.00000 4.53248 1.00000
+ 346 4.57910 1.00000 4.57910 1.00000
+ 347 4.58386 1.00000 4.58386 1.00000
+ 348 4.59601 1.00000 4.59601 1.00000
+ 349 4.66604 1.00000 4.66604 1.00000
+ 350 4.66746 1.00000 4.66746 1.00000
+ 351 4.67514 1.00000 4.67514 1.00000
+ 352 4.68196 1.00000 4.68196 1.00000
+ 353 4.73522 1.00000 4.73522 1.00000
+ 354 4.73830 1.00000 4.73830 1.00000
+ 355 4.74989 1.00000 4.74989 1.00000
+ 356 4.77478 1.00000 4.77478 1.00000
+ 357 4.77508 1.00000 4.77508 1.00000
+ 358 4.79161 1.00000 4.79161 1.00000
+ 359 4.84295 1.00000 4.84295 1.00000
+ 360 4.84963 1.00000 4.84963 1.00000
+ 361 4.87042 1.00000 4.87042 1.00000
+ 362 4.87238 1.00000 4.87238 1.00000
+ 363 4.92029 1.00000 4.92029 1.00000
+ 364 4.96691 1.00000 4.96691 1.00000
+ 365 4.97004 1.00000 4.97004 1.00000
+ 366 4.98466 1.00000 4.98466 1.00000
+ 367 5.02356 1.00000 5.02356 1.00000
+ 368 5.03959 1.00000 5.03959 1.00000
+ 369 5.05291 1.00000 5.05291 1.00000
+ 370 5.05432 1.00000 5.05432 1.00000
+ 371 5.10874 1.00000 5.10874 1.00000
+ 372 5.15248 1.00000 5.15248 1.00000
+ 373 5.19454 1.00000 5.19454 1.00000
+ 374 5.20710 1.00000 5.20710 1.00000
+ 375 5.25725 1.00000 5.25725 1.00000
+ 376 5.28150 1.00000 5.28150 1.00000
+ 377 5.33114 1.00000 5.33114 1.00000
+ 378 5.34874 1.00000 5.34874 1.00000
+ 379 5.35290 1.00000 5.35290 1.00000
+ 380 5.43042 1.00000 5.43042 1.00000
+ 381 5.44133 1.00000 5.44133 1.00000
+ 382 5.52028 1.00000 5.52028 1.00000
+ 383 5.56602 1.00000 5.56602 1.00000
+ 384 6.85852 1.00000 6.85852 1.00000
+ 385 9.32436 0.48945 9.32436 0.48945
+ 386 9.77436 0.01054 9.77436 0.01054
+ 387 10.50132 0.00001 10.50132 0.00001
+ 388 10.71303 0.00000 10.71303 0.00000
+ 389 11.69714 0.00000 11.69714 0.00000
+ 390 12.03273 0.00000 12.03273 0.00000
+ 391 12.24929 0.00000 12.24929 0.00000
+ 392 12.40278 0.00000 12.40278 0.00000
+ 393 12.41211 0.00000 12.41211 0.00000
+ 394 12.46744 0.00000 12.46744 0.00000
+ 395 12.49890 0.00000 12.49890 0.00000
+ 396 12.55587 0.00000 12.55587 0.00000
+ 397 12.56243 0.00000 12.56243 0.00000
+ 398 12.82148 0.00000 12.82148 0.00000
+ 399 12.97862 0.00000 12.97862 0.00000
+ 400 13.06546 0.00000 13.06546 0.00000
+ 401 13.14682 0.00000 13.14682 0.00000
+ 402 13.15563 0.00000 13.15563 0.00000
+ 403 13.54239 0.00000 13.54239 0.00000
+ 404 13.57585 0.00000 13.57585 0.00000
+ 405 13.62323 0.00000 13.62323 0.00000
+ 406 13.81399 0.00000 13.81399 0.00000
+ 407 13.90104 0.00000 13.90104 0.00000
+ 408 13.97023 0.00000 13.97023 0.00000
+ 409 14.02824 0.00000 14.02824 0.00000
+ 410 14.12879 0.00000 14.12879 0.00000
+ 411 14.13168 0.00000 14.13168 0.00000
+ 412 14.17446 0.00000 14.17446 0.00000
+ 413 14.31079 0.00000 14.31079 0.00000
+ 414 14.32236 0.00000 14.32236 0.00000
+ 415 14.56875 0.00000 14.56875 0.00000
+ 416 14.57976 0.00000 14.57976 0.00000
+ 417 14.70077 0.00000 14.70077 0.00000
+ 418 14.74111 0.00000 14.74111 0.00000
+ 419 14.79170 0.00000 14.79170 0.00000
+ 420 14.81345 0.00000 14.81345 0.00000
+ 421 14.92445 0.00000 14.92445 0.00000
+ 422 14.96118 0.00000 14.96118 0.00000
+ 423 15.12348 0.00000 15.12348 0.00000
+ 424 15.24868 0.00000 15.24868 0.00000
+ 425 15.29108 0.00000 15.29108 0.00000
+ 426 15.38410 0.00000 15.38410 0.00000
+ 427 15.40556 0.00000 15.40556 0.00000
+ 428 15.40913 0.00000 15.40913 0.00000
+ 429 15.46031 0.00000 15.46031 0.00000
+ 430 15.48946 0.00000 15.48946 0.00000
+ 431 15.54687 0.00000 15.54687 0.00000
+ 432 15.59400 0.00000 15.59400 0.00000
+ 433 15.66179 0.00000 15.66179 0.00000
+ 434 15.72586 0.00000 15.72586 0.00000
+ 435 15.74935 0.00000 15.74935 0.00000
+ 436 15.84057 0.00000 15.84057 0.00000
+ 437 15.86837 0.00000 15.86837 0.00000
+ 438 16.13033 0.00000 16.13033 0.00000
+ 439 16.26418 0.00000 16.26418 0.00000
+ 440 16.30567 0.00000 16.30567 0.00000
+ 441 16.33984 0.00000 16.33984 0.00000
+ 442 16.41116 0.00000 16.41116 0.00000
+ 443 16.44262 0.00000 16.44262 0.00000
+ 444 16.47540 0.00000 16.47540 0.00000
+ 445 16.52617 0.00000 16.52617 0.00000
+ 446 16.52644 0.00000 16.52644 0.00000
+ 447 16.59908 0.00000 16.59908 0.00000
+ 448 16.65411 0.00000 16.65411 0.00000
+ 449 16.65901 0.00000 16.65901 0.00000
+ 450 16.68947 0.00000 16.68947 0.00000
+ 451 16.71371 0.00000 16.71371 0.00000
+ 452 16.80785 0.00000 16.80785 0.00000
+ 453 16.86926 0.00000 16.86926 0.00000
+ 454 16.87438 0.00000 16.87438 0.00000
+ 455 16.95481 0.00000 16.95481 0.00000
+ 456 17.02487 0.00000 17.02487 0.00000
+ 457 17.10985 0.00000 17.10985 0.00000
+ 458 17.13646 0.00000 17.13646 0.00000
+ 459 17.19399 0.00000 17.19399 0.00000
+ 460 17.19897 0.00000 17.19897 0.00000
+ 461 17.27322 0.00000 17.27320 0.00000
+ 462 17.27902 0.00000 17.27902 0.00000
+ 463 17.30756 0.00000 17.30756 0.00000
+ 464 17.33754 0.00000 17.33754 0.00000
+ 465 17.47229 0.00000 17.47229 0.00000
+ 466 17.56319 0.00000 17.56310 0.00000
+
+Fermi level: 9.32014
+
+Gap: 2.466 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.08325 -0.07805 0.26547
+ 1 Mg 0.00594 0.16774 0.04165
+ 2 Mg -0.03817 0.26125 0.33744
+ 3 Mg 0.19402 -0.41538 0.25470
+ 4 Mg -0.00593 -0.16774 -0.04165
+ 5 Mg -0.59282 -0.02277 0.62634
+ 6 Mg 0.08324 0.07805 -0.26547
+ 7 Mg -0.16126 0.01790 -0.04684
+ 8 Mg -0.82084 -0.21619 0.15407
+ 9 Mg -0.19402 0.41538 -0.25470
+ 10 Mg 0.39042 0.34610 -0.02363
+ 11 Mg 0.03817 -0.26125 -0.33744
+ 12 Mg 0.01555 0.05430 -0.19977
+ 13 Mg 0.30253 -0.22897 -0.35891
+ 14 Mg -0.34891 0.38887 -0.51295
+ 15 Mg -0.23201 0.09431 -0.07279
+ 16 Mg -0.03730 -0.05146 0.15645
+ 17 Mg -0.28124 0.01644 -0.06426
+ 18 Mg 0.01366 -0.16082 -0.02449
+ 19 Mg -0.03182 -0.13890 0.21844
+ 20 Mg -0.16389 0.18353 -0.24067
+ 21 Mg 0.00723 0.08017 0.11009
+ 22 Mg 0.18697 -0.02007 0.08797
+ 23 Mg -0.23227 -0.30697 -0.18814
+ 24 Mg 0.02270 -0.21864 -0.02582
+ 25 Mg -0.06722 -0.09031 -0.07697
+ 26 Mg 0.01101 -0.16488 -0.05100
+ 27 Mg 0.03182 0.13890 -0.21844
+ 28 Mg -0.01366 0.16082 0.02450
+ 29 Mg 0.03731 0.05146 -0.15645
+ 30 Mg 0.23201 -0.09431 0.07279
+ 31 Mg 0.34891 -0.38888 0.51295
+ 32 Mg -0.21922 0.41112 -0.24079
+ 33 Mg 0.06723 0.09031 0.07697
+ 34 Mg -0.02270 0.21864 0.02582
+ 35 Mg -0.18697 0.02007 -0.08798
+ 36 Mg -0.00723 -0.08017 -0.11009
+ 37 Mg 0.16389 -0.18353 0.24068
+ 38 Mg 0.82084 0.21618 -0.15408
+ 39 Mg 0.16125 -0.01790 0.04684
+ 40 Mg -0.01101 0.16488 0.05100
+ 41 Mg 0.59282 0.02277 -0.62634
+ 42 Mg -0.30253 0.22897 0.35891
+ 43 Mg -0.01555 -0.05430 0.19977
+ 44 Mg 0.21922 -0.41112 0.24079
+ 45 Mg -0.39042 -0.34610 0.02363
+ 46 Mg 0.28124 -0.01644 0.06425
+ 47 Mg 0.23227 0.30696 0.18814
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O 0.01399 0.16533 -0.15064
+ 50 O 0.21102 -0.25487 -0.09503
+ 51 O -0.11743 0.17283 -0.24865
+ 52 O 0.09340 0.12027 -0.11653
+ 53 O 0.33828 0.05718 -0.18675
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O -0.19866 -0.08280 0.20341
+ 56 O -0.09340 -0.12026 0.11653
+ 57 O 0.22204 0.12055 -0.06868
+ 58 O -0.21037 -0.03556 0.11614
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O -0.28876 0.00041 0.06568
+ 61 O -0.21102 0.25488 0.09503
+ 62 O 0.19846 -0.04947 -0.16345
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.01400 -0.16533 0.15064
+ 65 O 0.75459 0.12755 -0.41657
+ 66 O 0.28876 -0.00041 -0.06568
+ 67 O -0.31184 0.38026 -0.44844
+ 68 O -0.06100 0.01051 -0.01474
+ 69 O 0.11743 -0.17283 0.24865
+ 70 O -0.17591 -0.02973 0.09711
+ 71 O 0.19866 0.08280 -0.20340
+ 72 O 0.02808 -0.16095 0.00159
+ 73 O -0.01563 -0.02346 0.05704
+ 74 O -0.33828 -0.05718 0.18675
+ 75 O 0.17366 -0.13361 0.04704
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O 0.17368 -0.07512 -0.03091
+ 78 O 0.01563 0.02346 -0.05705
+ 79 O -0.02808 0.16096 -0.00159
+ 80 O 0.21037 0.03555 -0.11614
+ 81 O 0.19101 -0.16039 0.20803
+ 82 O 0.00000 -0.00000 0.00001
+ 83 O 0.11958 0.31076 -0.08748
+ 84 O 0.06100 -0.01051 0.01474
+ 85 O 0.31184 -0.38027 0.44845
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O -0.75458 -0.12755 0.41657
+ 88 O -0.11958 -0.31076 0.08748
+ 89 O -0.19846 0.04948 0.16345
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.17591 0.02974 -0.09711
+ 92 O -0.17369 0.07512 0.03091
+ 93 O -0.22204 -0.12055 0.06869
+ 94 O -0.17366 0.13361 -0.04705
+ 95 O -0.19101 0.16039 -0.20803
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMgOO OMOMO
+ O Mgg MOMg O
+ OMg MOMgg MggOMg
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.277153 0.129384 7.775785 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.566213 -2.168214 7.102654 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.184592 5.259182 7.787502 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.407647 2.904078 7.064026 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.847487 0.134591 7.841364 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.664041 0.586425 6.348367 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.558428 -2.163007 7.168233 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000036 -1.723631 5.713719 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.502831 -1.290755 4.254197 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.029803 5.230415 7.879991 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.597715 5.666039 6.439799 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.747141 2.875311 7.156515 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.825021 3.354271 5.671381 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.836163 3.765918 4.266720 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.461721 0.540003 6.435979 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.896205 0.970730 4.993136 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.730997 1.431033 3.544134 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.205069 -1.715643 5.707148 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.583588 -1.329649 4.272848 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003031 -0.819756 2.816017 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.572845 5.676597 6.398604 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.117761 6.221917 5.273861 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.539672 6.535626 3.539511 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.323563 3.310806 5.734196 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.863571 3.527118 4.455668 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.129783 4.025843 2.768254 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.035397 1.011508 4.977365 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.440482 1.400791 3.588562 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.853862 1.910684 2.131730 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.168447 -0.849998 2.860445 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.541245 -0.389694 1.411443 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.024270 0.041032 -0.031400 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.214002 6.116780 4.985136 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.848508 6.723308 3.636325 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.144845 7.222033 1.948911 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.258397 4.213525 2.865067 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.836486 4.527234 1.130718 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.854120 5.072554 0.005975 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.940282 1.871790 2.150382 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437487 2.304666 0.690860 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.714405 -0.430473 1.427214 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.101491 -0.005390 0.056212 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.194914 6.983234 2.137859 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.543746 7.394880 0.733198 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.817075 4.632371 1.419443 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.316440 5.083112 -0.035220 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.544733 2.296678 0.697431 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.707515 7.438345 0.670383 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.309867 -0.197764 4.651504 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.493330 7.762418 3.930667 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.434857 4.946563 4.657819 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.081051 2.612543 3.957075 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.763041 -0.128978 4.572354 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.818078 7.680531 3.878852 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.950026 8.136609 2.447504 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.237023 8.523360 1.128023 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.631904 4.953475 4.577600 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.045062 2.647439 3.901299 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.537747 2.986733 2.473912 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.064211 3.507469 1.090614 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.872416 0.778799 1.753075 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.783232 1.146575 0.406416 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.673663 8.101712 2.503280 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.957869 8.720794 0.935082 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.673236 6.396591 8.155918 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.716131 5.802588 1.746759 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.006125 6.244537 0.361007 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.536803 3.068620 2.525727 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.006623 3.496973 1.058728 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.579609 1.294693 8.235612 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.200491 0.710012 1.832224 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.690431 1.211999 0.338249 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.511294 6.368323 8.222701 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.295292 6.839799 6.708406 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.725348 7.252179 5.345851 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.350630 5.795677 1.826980 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.833295 6.233520 0.339342 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.477555 1.293838 8.002884 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.201665 1.737902 6.788099 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.676594 2.028357 5.469496 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.345781 -0.565540 5.998163 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.959896 6.840655 6.941134 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.345485 7.241682 5.313965 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.287400 4.504614 6.043572 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.073843 1.766171 6.721316 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.518297 2.225791 5.276556 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.747020 -0.630964 6.066330 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.885430 4.515632 6.065237 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:12:08 69.412951 -1.13 +0.0000
+iter: 2 18:12:12 69.341286 -2.16 -2.39 -0.0000
+iter: 3 18:12:17 69.387139c -3.23 -2.39 +0.0000
+iter: 4 18:12:22 69.506108c -3.06 -2.44 +0.0000
+iter: 5 18:12:26 69.514581c -3.42 -2.77 +0.0000
+iter: 6 18:12:31 69.523718c -4.23 -3.09 +0.0000
+iter: 7 18:12:35 69.524819c -5.14 -3.33 +0.0000
+iter: 8 18:12:40 69.525038c -5.06 -3.54 +0.0000
+iter: 9 18:12:45 69.524879c -5.40 -3.78 +0.0000
+iter: 10 18:12:49 69.525115c -6.22 -3.82 +0.0000
+iter: 11 18:12:54 69.525170c -6.18 -4.14c +0.0000
+iter: 12 18:12:58 69.525173c -7.32 -4.37c +0.0000
+iter: 13 18:13:03 69.525176c -7.57c -4.42c +0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (-1.420569, -6.048992, -4.425369) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1193.850607
+Potential: +1761.692867
+External: +0.000000
+XC: -507.977550
+Entropy (-ST): -0.139165
+Local: +9.730048
+SIC: +0.000000
+--------------------------
+Free energy: +69.455593
+Extrapolated: +69.525176
+
+Spin contamination: 0.000004 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.76687 1.00000 -68.76687 1.00000
+ 1 -67.34115 1.00000 -67.34115 1.00000
+ 2 -67.34101 1.00000 -67.34101 1.00000
+ 3 -67.34072 1.00000 -67.34072 1.00000
+ 4 -67.34010 1.00000 -67.34010 1.00000
+ 5 -67.32434 1.00000 -67.32434 1.00000
+ 6 -67.32411 1.00000 -67.32411 1.00000
+ 7 -66.75265 1.00000 -66.75265 1.00000
+ 8 -66.75208 1.00000 -66.75208 1.00000
+ 9 -66.75159 1.00000 -66.75159 1.00000
+ 10 -66.75156 1.00000 -66.75156 1.00000
+ 11 -66.74053 1.00000 -66.74053 1.00000
+ 12 -66.74009 1.00000 -66.74009 1.00000
+ 13 -66.73807 1.00000 -66.73807 1.00000
+ 14 -66.73785 1.00000 -66.73785 1.00000
+ 15 -66.73520 1.00000 -66.73520 1.00000
+ 16 -66.73437 1.00000 -66.73437 1.00000
+ 17 -66.73401 1.00000 -66.73401 1.00000
+ 18 -66.73366 1.00000 -66.73366 1.00000
+ 19 -66.66958 1.00000 -66.66958 1.00000
+ 20 -66.66912 1.00000 -66.66912 1.00000
+ 21 -66.66856 1.00000 -66.66856 1.00000
+ 22 -66.66853 1.00000 -66.66853 1.00000
+ 23 -66.66221 1.00000 -66.66221 1.00000
+ 24 -66.66059 1.00000 -66.66059 1.00000
+ 25 -66.66051 1.00000 -66.66051 1.00000
+ 26 -66.65924 1.00000 -66.65924 1.00000
+ 27 -66.65811 1.00000 -66.65811 1.00000
+ 28 -66.65781 1.00000 -66.65781 1.00000
+ 29 -66.65728 1.00000 -66.65728 1.00000
+ 30 -66.65723 1.00000 -66.65723 1.00000
+ 31 -66.62992 1.00000 -66.62992 1.00000
+ 32 -66.62880 1.00000 -66.62880 1.00000
+ 33 -66.62807 1.00000 -66.62807 1.00000
+ 34 -66.62729 1.00000 -66.62729 1.00000
+ 35 -66.59772 1.00000 -66.59772 1.00000
+ 36 -66.59725 1.00000 -66.59725 1.00000
+ 37 -66.59693 1.00000 -66.59693 1.00000
+ 38 -66.59687 1.00000 -66.59687 1.00000
+ 39 -66.58772 1.00000 -66.58772 1.00000
+ 40 -66.58749 1.00000 -66.58749 1.00000
+ 41 -66.51838 1.00000 -66.51838 1.00000
+ 42 -66.51815 1.00000 -66.51815 1.00000
+ 43 -66.48948 1.00000 -66.48948 1.00000
+ 44 -66.48878 1.00000 -66.48878 1.00000
+ 45 -66.48739 1.00000 -66.48739 1.00000
+ 46 -66.48722 1.00000 -66.48722 1.00000
+ 47 -66.41066 1.00000 -66.41066 1.00000
+ 48 -66.41062 1.00000 -66.41062 1.00000
+ 49 -35.51956 1.00000 -35.51956 1.00000
+ 50 -35.51447 1.00000 -35.51447 1.00000
+ 51 -35.51301 1.00000 -35.51301 1.00000
+ 52 -34.13726 1.00000 -34.13726 1.00000
+ 53 -34.13394 1.00000 -34.13394 1.00000
+ 54 -34.12935 1.00000 -34.12935 1.00000
+ 55 -34.12887 1.00000 -34.12887 1.00000
+ 56 -34.12094 1.00000 -34.12094 1.00000
+ 57 -34.11499 1.00000 -34.11499 1.00000
+ 58 -34.05330 1.00000 -34.05330 1.00000
+ 59 -34.05330 1.00000 -34.05330 1.00000
+ 60 -34.05245 1.00000 -34.05245 1.00000
+ 61 -34.05193 1.00000 -34.05193 1.00000
+ 62 -34.04936 1.00000 -34.04936 1.00000
+ 63 -34.04593 1.00000 -34.04593 1.00000
+ 64 -34.04585 1.00000 -34.04585 1.00000
+ 65 -34.04260 1.00000 -34.04260 1.00000
+ 66 -34.03627 1.00000 -34.03627 1.00000
+ 67 -34.03564 1.00000 -34.03564 1.00000
+ 68 -34.02669 1.00000 -34.02669 1.00000
+ 69 -34.02659 1.00000 -34.02659 1.00000
+ 70 -33.52971 1.00000 -33.52971 1.00000
+ 71 -33.52636 1.00000 -33.52636 1.00000
+ 72 -33.52060 1.00000 -33.52060 1.00000
+ 73 -33.51948 1.00000 -33.51948 1.00000
+ 74 -33.51913 1.00000 -33.51913 1.00000
+ 75 -33.51596 1.00000 -33.51596 1.00000
+ 76 -33.49916 1.00000 -33.49916 1.00000
+ 77 -33.49581 1.00000 -33.49581 1.00000
+ 78 -33.49489 1.00000 -33.49489 1.00000
+ 79 -33.49301 1.00000 -33.49301 1.00000
+ 80 -33.49172 1.00000 -33.49172 1.00000
+ 81 -33.49163 1.00000 -33.49163 1.00000
+ 82 -33.49135 1.00000 -33.49135 1.00000
+ 83 -33.49071 1.00000 -33.49071 1.00000
+ 84 -33.48988 1.00000 -33.48988 1.00000
+ 85 -33.48874 1.00000 -33.48874 1.00000
+ 86 -33.48593 1.00000 -33.48593 1.00000
+ 87 -33.48294 1.00000 -33.48294 1.00000
+ 88 -33.48281 1.00000 -33.48281 1.00000
+ 89 -33.48230 1.00000 -33.48230 1.00000
+ 90 -33.48142 1.00000 -33.48142 1.00000
+ 91 -33.48102 1.00000 -33.48102 1.00000
+ 92 -33.47657 1.00000 -33.47657 1.00000
+ 93 -33.47251 1.00000 -33.47251 1.00000
+ 94 -33.46723 1.00000 -33.46723 1.00000
+ 95 -33.46280 1.00000 -33.46280 1.00000
+ 96 -33.46204 1.00000 -33.46204 1.00000
+ 97 -33.46135 1.00000 -33.46135 1.00000
+ 98 -33.45949 1.00000 -33.45949 1.00000
+ 99 -33.45940 1.00000 -33.45940 1.00000
+ 100 -33.45921 1.00000 -33.45921 1.00000
+ 101 -33.45509 1.00000 -33.45509 1.00000
+ 102 -33.45483 1.00000 -33.45483 1.00000
+ 103 -33.45320 1.00000 -33.45320 1.00000
+ 104 -33.45290 1.00000 -33.45290 1.00000
+ 105 -33.44976 1.00000 -33.44976 1.00000
+ 106 -33.42787 1.00000 -33.42787 1.00000
+ 107 -33.42711 1.00000 -33.42711 1.00000
+ 108 -33.42189 1.00000 -33.42189 1.00000
+ 109 -33.42072 1.00000 -33.42072 1.00000
+ 110 -33.41815 1.00000 -33.41815 1.00000
+ 111 -33.41814 1.00000 -33.41814 1.00000
+ 112 -33.41562 1.00000 -33.41562 1.00000
+ 113 -33.41541 1.00000 -33.41541 1.00000
+ 114 -33.41330 1.00000 -33.41330 1.00000
+ 115 -33.40913 1.00000 -33.40913 1.00000
+ 116 -33.40834 1.00000 -33.40834 1.00000
+ 117 -33.40820 1.00000 -33.40820 1.00000
+ 118 -33.40591 1.00000 -33.40591 1.00000
+ 119 -33.40526 1.00000 -33.40526 1.00000
+ 120 -33.40507 1.00000 -33.40507 1.00000
+ 121 -33.40465 1.00000 -33.40465 1.00000
+ 122 -33.40448 1.00000 -33.40448 1.00000
+ 123 -33.40344 1.00000 -33.40344 1.00000
+ 124 -33.40270 1.00000 -33.40270 1.00000
+ 125 -33.40081 1.00000 -33.40081 1.00000
+ 126 -33.40052 1.00000 -33.40052 1.00000
+ 127 -33.39997 1.00000 -33.39997 1.00000
+ 128 -33.39929 1.00000 -33.39929 1.00000
+ 129 -33.39830 1.00000 -33.39830 1.00000
+ 130 -33.39455 1.00000 -33.39455 1.00000
+ 131 -33.39332 1.00000 -33.39332 1.00000
+ 132 -33.38875 1.00000 -33.38875 1.00000
+ 133 -33.38748 1.00000 -33.38748 1.00000
+ 134 -33.38519 1.00000 -33.38519 1.00000
+ 135 -33.38313 1.00000 -33.38313 1.00000
+ 136 -33.38304 1.00000 -33.38304 1.00000
+ 137 -33.38209 1.00000 -33.38209 1.00000
+ 138 -33.38095 1.00000 -33.38095 1.00000
+ 139 -33.37939 1.00000 -33.37939 1.00000
+ 140 -33.37706 1.00000 -33.37706 1.00000
+ 141 -33.37517 1.00000 -33.37517 1.00000
+ 142 -33.37059 1.00000 -33.37059 1.00000
+ 143 -33.37041 1.00000 -33.37041 1.00000
+ 144 -33.37016 1.00000 -33.37016 1.00000
+ 145 -33.36919 1.00000 -33.36919 1.00000
+ 146 -33.36493 1.00000 -33.36493 1.00000
+ 147 -33.36185 1.00000 -33.36185 1.00000
+ 148 -33.35872 1.00000 -33.35872 1.00000
+ 149 -33.35377 1.00000 -33.35377 1.00000
+ 150 -33.34909 1.00000 -33.34909 1.00000
+ 151 -33.34885 1.00000 -33.34885 1.00000
+ 152 -33.33765 1.00000 -33.33765 1.00000
+ 153 -33.33482 1.00000 -33.33482 1.00000
+ 154 -33.33369 1.00000 -33.33369 1.00000
+ 155 -33.33356 1.00000 -33.33356 1.00000
+ 156 -33.33354 1.00000 -33.33354 1.00000
+ 157 -33.33211 1.00000 -33.33211 1.00000
+ 158 -33.33183 1.00000 -33.33183 1.00000
+ 159 -33.33124 1.00000 -33.33124 1.00000
+ 160 -33.33053 1.00000 -33.33053 1.00000
+ 161 -33.33016 1.00000 -33.33016 1.00000
+ 162 -33.32563 1.00000 -33.32563 1.00000
+ 163 -33.32445 1.00000 -33.32445 1.00000
+ 164 -33.32425 1.00000 -33.32425 1.00000
+ 165 -33.32413 1.00000 -33.32413 1.00000
+ 166 -33.32386 1.00000 -33.32386 1.00000
+ 167 -33.32299 1.00000 -33.32299 1.00000
+ 168 -33.32299 1.00000 -33.32299 1.00000
+ 169 -33.32155 1.00000 -33.32155 1.00000
+ 170 -33.31336 1.00000 -33.31336 1.00000
+ 171 -33.31190 1.00000 -33.31190 1.00000
+ 172 -33.25841 1.00000 -33.25841 1.00000
+ 173 -33.25734 1.00000 -33.25734 1.00000
+ 174 -33.25364 1.00000 -33.25364 1.00000
+ 175 -33.25220 1.00000 -33.25220 1.00000
+ 176 -33.24855 1.00000 -33.24855 1.00000
+ 177 -33.24806 1.00000 -33.24806 1.00000
+ 178 -33.23875 1.00000 -33.23875 1.00000
+ 179 -33.23711 1.00000 -33.23711 1.00000
+ 180 -33.22784 1.00000 -33.22784 1.00000
+ 181 -33.22746 1.00000 -33.22746 1.00000
+ 182 -33.22662 1.00000 -33.22662 1.00000
+ 183 -33.22629 1.00000 -33.22629 1.00000
+ 184 -33.21927 1.00000 -33.21927 1.00000
+ 185 -33.21890 1.00000 -33.21890 1.00000
+ 186 -33.21829 1.00000 -33.21829 1.00000
+ 187 -33.21813 1.00000 -33.21813 1.00000
+ 188 -33.20787 1.00000 -33.20787 1.00000
+ 189 -33.20773 1.00000 -33.20773 1.00000
+ 190 -33.15079 1.00000 -33.15079 1.00000
+ 191 -33.15056 1.00000 -33.15056 1.00000
+ 192 -33.14824 1.00000 -33.14824 1.00000
+ 193 -33.14812 1.00000 -33.14812 1.00000
+ 194 -33.14088 1.00000 -33.14088 1.00000
+ 195 -33.14019 1.00000 -33.14019 1.00000
+ 196 -14.36375 1.00000 -14.36375 1.00000
+ 197 -13.96955 1.00000 -13.96955 1.00000
+ 198 -13.89981 1.00000 -13.89981 1.00000
+ 199 -13.89249 1.00000 -13.89249 1.00000
+ 200 -13.88062 1.00000 -13.88062 1.00000
+ 201 -13.86194 1.00000 -13.86194 1.00000
+ 202 -13.83263 1.00000 -13.83263 1.00000
+ 203 -13.75114 1.00000 -13.75114 1.00000
+ 204 -13.74951 1.00000 -13.74951 1.00000
+ 205 -13.70972 1.00000 -13.70972 1.00000
+ 206 -13.69973 1.00000 -13.69973 1.00000
+ 207 -13.66853 1.00000 -13.66853 1.00000
+ 208 -13.65187 1.00000 -13.65187 1.00000
+ 209 -13.59848 1.00000 -13.59848 1.00000
+ 210 -13.54275 1.00000 -13.54275 1.00000
+ 211 -13.50968 1.00000 -13.50968 1.00000
+ 212 -13.48539 1.00000 -13.48539 1.00000
+ 213 -13.44668 1.00000 -13.44668 1.00000
+ 214 -13.40805 1.00000 -13.40805 1.00000
+ 215 -13.37734 1.00000 -13.37734 1.00000
+ 216 -13.37247 1.00000 -13.37247 1.00000
+ 217 -13.34923 1.00000 -13.34923 1.00000
+ 218 -13.34861 1.00000 -13.34861 1.00000
+ 219 -13.34095 1.00000 -13.34095 1.00000
+ 220 -13.31639 1.00000 -13.31639 1.00000
+ 221 -13.28702 1.00000 -13.28702 1.00000
+ 222 -13.28450 1.00000 -13.28450 1.00000
+ 223 -13.26708 1.00000 -13.26708 1.00000
+ 224 -13.24637 1.00000 -13.24637 1.00000
+ 225 -13.22713 1.00000 -13.22713 1.00000
+ 226 -13.22045 1.00000 -13.22045 1.00000
+ 227 -13.18983 1.00000 -13.18983 1.00000
+ 228 -13.18438 1.00000 -13.18438 1.00000
+ 229 -13.15811 1.00000 -13.15811 1.00000
+ 230 -13.15719 1.00000 -13.15719 1.00000
+ 231 -13.14266 1.00000 -13.14266 1.00000
+ 232 -13.13576 1.00000 -13.13576 1.00000
+ 233 -13.12179 1.00000 -13.12179 1.00000
+ 234 -13.10649 1.00000 -13.10649 1.00000
+ 235 -13.10399 1.00000 -13.10399 1.00000
+ 236 -13.09397 1.00000 -13.09397 1.00000
+ 237 -13.08963 1.00000 -13.08963 1.00000
+ 238 -13.08423 1.00000 -13.08423 1.00000
+ 239 -13.06473 1.00000 -13.06473 1.00000
+ 240 -13.06149 1.00000 -13.06149 1.00000
+ 241 -13.05851 1.00000 -13.05851 1.00000
+ 242 -13.02590 1.00000 -13.02590 1.00000
+ 243 0.42611 1.00000 0.42611 1.00000
+ 244 0.43777 1.00000 0.43777 1.00000
+ 245 0.43887 1.00000 0.43887 1.00000
+ 246 0.51473 1.00000 0.51473 1.00000
+ 247 0.93167 1.00000 0.93167 1.00000
+ 248 0.93837 1.00000 0.93837 1.00000
+ 249 0.94096 1.00000 0.94096 1.00000
+ 250 0.94300 1.00000 0.94300 1.00000
+ 251 1.19650 1.00000 1.19650 1.00000
+ 252 1.23034 1.00000 1.23034 1.00000
+ 253 1.33875 1.00000 1.33875 1.00000
+ 254 1.45293 1.00000 1.45293 1.00000
+ 255 1.45858 1.00000 1.45858 1.00000
+ 256 1.45987 1.00000 1.45987 1.00000
+ 257 1.46805 1.00000 1.46805 1.00000
+ 258 1.48632 1.00000 1.48632 1.00000
+ 259 1.52801 1.00000 1.52801 1.00000
+ 260 1.55771 1.00000 1.55771 1.00000
+ 261 1.59424 1.00000 1.59424 1.00000
+ 262 1.60174 1.00000 1.60174 1.00000
+ 263 1.62181 1.00000 1.62181 1.00000
+ 264 1.64394 1.00000 1.64394 1.00000
+ 265 1.66156 1.00000 1.66156 1.00000
+ 266 1.67044 1.00000 1.67044 1.00000
+ 267 1.67918 1.00000 1.67918 1.00000
+ 268 1.70548 1.00000 1.70548 1.00000
+ 269 1.72311 1.00000 1.72311 1.00000
+ 270 1.77210 1.00000 1.77210 1.00000
+ 271 1.81411 1.00000 1.81411 1.00000
+ 272 1.82974 1.00000 1.82974 1.00000
+ 273 1.83816 1.00000 1.83816 1.00000
+ 274 1.84582 1.00000 1.84582 1.00000
+ 275 1.89303 1.00000 1.89303 1.00000
+ 276 1.99206 1.00000 1.99206 1.00000
+ 277 2.08806 1.00000 2.08806 1.00000
+ 278 2.08939 1.00000 2.08939 1.00000
+ 279 2.13439 1.00000 2.13439 1.00000
+ 280 2.16153 1.00000 2.16153 1.00000
+ 281 2.20811 1.00000 2.20811 1.00000
+ 282 2.24994 1.00000 2.24994 1.00000
+ 283 2.25938 1.00000 2.25938 1.00000
+ 284 2.40294 1.00000 2.40294 1.00000
+ 285 2.40530 1.00000 2.40530 1.00000
+ 286 2.49961 1.00000 2.49961 1.00000
+ 287 2.50105 1.00000 2.50105 1.00000
+ 288 2.52535 1.00000 2.52535 1.00000
+ 289 2.55807 1.00000 2.55807 1.00000
+ 290 2.56414 1.00000 2.56414 1.00000
+ 291 2.57300 1.00000 2.57300 1.00000
+ 292 2.68549 1.00000 2.68549 1.00000
+ 293 2.69658 1.00000 2.69658 1.00000
+ 294 2.72729 1.00000 2.72729 1.00000
+ 295 2.80750 1.00000 2.80750 1.00000
+ 296 2.81578 1.00000 2.81578 1.00000
+ 297 2.83817 1.00000 2.83817 1.00000
+ 298 2.88939 1.00000 2.88939 1.00000
+ 299 3.00358 1.00000 3.00358 1.00000
+ 300 3.01360 1.00000 3.01360 1.00000
+ 301 3.04375 1.00000 3.04375 1.00000
+ 302 3.17926 1.00000 3.17926 1.00000
+ 303 3.23347 1.00000 3.23347 1.00000
+ 304 3.25678 1.00000 3.25678 1.00000
+ 305 3.36298 1.00000 3.36298 1.00000
+ 306 3.37447 1.00000 3.37447 1.00000
+ 307 3.44437 1.00000 3.44437 1.00000
+ 308 3.44576 1.00000 3.44576 1.00000
+ 309 3.55540 1.00000 3.55540 1.00000
+ 310 3.59877 1.00000 3.59877 1.00000
+ 311 3.62312 1.00000 3.62312 1.00000
+ 312 3.66776 1.00000 3.66776 1.00000
+ 313 3.73825 1.00000 3.73825 1.00000
+ 314 3.95935 1.00000 3.95935 1.00000
+ 315 3.99960 1.00000 3.99960 1.00000
+ 316 4.06570 1.00000 4.06570 1.00000
+ 317 4.10493 1.00000 4.10493 1.00000
+ 318 4.11052 1.00000 4.11052 1.00000
+ 319 4.11256 1.00000 4.11256 1.00000
+ 320 4.11837 1.00000 4.11837 1.00000
+ 321 4.14314 1.00000 4.14314 1.00000
+ 322 4.15684 1.00000 4.15684 1.00000
+ 323 4.19184 1.00000 4.19184 1.00000
+ 324 4.21050 1.00000 4.21050 1.00000
+ 325 4.25318 1.00000 4.25318 1.00000
+ 326 4.25767 1.00000 4.25767 1.00000
+ 327 4.26128 1.00000 4.26128 1.00000
+ 328 4.32785 1.00000 4.32785 1.00000
+ 329 4.33782 1.00000 4.33782 1.00000
+ 330 4.35145 1.00000 4.35145 1.00000
+ 331 4.35930 1.00000 4.35930 1.00000
+ 332 4.38584 1.00000 4.38584 1.00000
+ 333 4.39772 1.00000 4.39772 1.00000
+ 334 4.40865 1.00000 4.40865 1.00000
+ 335 4.41107 1.00000 4.41107 1.00000
+ 336 4.44458 1.00000 4.44458 1.00000
+ 337 4.45059 1.00000 4.45059 1.00000
+ 338 4.45116 1.00000 4.45116 1.00000
+ 339 4.47271 1.00000 4.47271 1.00000
+ 340 4.48202 1.00000 4.48202 1.00000
+ 341 4.50641 1.00000 4.50641 1.00000
+ 342 4.51054 1.00000 4.51054 1.00000
+ 343 4.53964 1.00000 4.53964 1.00000
+ 344 4.54207 1.00000 4.54207 1.00000
+ 345 4.55613 1.00000 4.55613 1.00000
+ 346 4.56731 1.00000 4.56731 1.00000
+ 347 4.56894 1.00000 4.56894 1.00000
+ 348 4.62567 1.00000 4.62567 1.00000
+ 349 4.65337 1.00000 4.65337 1.00000
+ 350 4.68040 1.00000 4.68040 1.00000
+ 351 4.68512 1.00000 4.68512 1.00000
+ 352 4.70110 1.00000 4.70110 1.00000
+ 353 4.72347 1.00000 4.72347 1.00000
+ 354 4.74695 1.00000 4.74695 1.00000
+ 355 4.74709 1.00000 4.74709 1.00000
+ 356 4.75867 1.00000 4.75867 1.00000
+ 357 4.76471 1.00000 4.76471 1.00000
+ 358 4.77531 1.00000 4.77531 1.00000
+ 359 4.81290 1.00000 4.81290 1.00000
+ 360 4.85455 1.00000 4.85455 1.00000
+ 361 4.85701 1.00000 4.85701 1.00000
+ 362 4.86505 1.00000 4.86505 1.00000
+ 363 4.91259 1.00000 4.91259 1.00000
+ 364 4.96441 1.00000 4.96441 1.00000
+ 365 4.97796 1.00000 4.97796 1.00000
+ 366 4.99591 1.00000 4.99591 1.00000
+ 367 4.99623 1.00000 4.99623 1.00000
+ 368 4.99828 1.00000 4.99828 1.00000
+ 369 5.01864 1.00000 5.01864 1.00000
+ 370 5.07638 1.00000 5.07638 1.00000
+ 371 5.07916 1.00000 5.07916 1.00000
+ 372 5.09412 1.00000 5.09412 1.00000
+ 373 5.17867 1.00000 5.17867 1.00000
+ 374 5.20161 1.00000 5.20161 1.00000
+ 375 5.25455 1.00000 5.25455 1.00000
+ 376 5.26043 1.00000 5.26043 1.00000
+ 377 5.29125 1.00000 5.29125 1.00000
+ 378 5.29292 1.00000 5.29292 1.00000
+ 379 5.35465 1.00000 5.35465 1.00000
+ 380 5.43024 1.00000 5.43024 1.00000
+ 381 5.44178 1.00000 5.44178 1.00000
+ 382 5.44955 1.00000 5.44955 1.00000
+ 383 5.47651 1.00000 5.47651 1.00000
+ 384 6.85453 1.00000 6.85453 1.00000
+ 385 9.33899 0.49973 9.33899 0.49973
+ 386 10.18277 0.00022 10.18277 0.00022
+ 387 10.34314 0.00004 10.34314 0.00004
+ 388 10.46654 0.00001 10.46654 0.00001
+ 389 11.81537 0.00000 11.81537 0.00000
+ 390 12.00687 0.00000 12.00687 0.00000
+ 391 12.27689 0.00000 12.27689 0.00000
+ 392 12.38589 0.00000 12.38589 0.00000
+ 393 12.39426 0.00000 12.39426 0.00000
+ 394 12.53601 0.00000 12.53601 0.00000
+ 395 12.66206 0.00000 12.66206 0.00000
+ 396 12.67404 0.00000 12.67404 0.00000
+ 397 12.70831 0.00000 12.70831 0.00000
+ 398 12.80623 0.00000 12.80623 0.00000
+ 399 12.97495 0.00000 12.97495 0.00000
+ 400 13.00791 0.00000 13.00791 0.00000
+ 401 13.25370 0.00000 13.25370 0.00000
+ 402 13.25780 0.00000 13.25780 0.00000
+ 403 13.47137 0.00000 13.47137 0.00000
+ 404 13.67029 0.00000 13.67029 0.00000
+ 405 13.69062 0.00000 13.69062 0.00000
+ 406 13.94090 0.00000 13.94090 0.00000
+ 407 14.00955 0.00000 14.00955 0.00000
+ 408 14.03501 0.00000 14.03501 0.00000
+ 409 14.04864 0.00000 14.04864 0.00000
+ 410 14.10639 0.00000 14.10639 0.00000
+ 411 14.11424 0.00000 14.11424 0.00000
+ 412 14.14787 0.00000 14.14787 0.00000
+ 413 14.34920 0.00000 14.34920 0.00000
+ 414 14.39367 0.00000 14.39367 0.00000
+ 415 14.48531 0.00000 14.48531 0.00000
+ 416 14.69777 0.00000 14.69777 0.00000
+ 417 14.70416 0.00000 14.70416 0.00000
+ 418 14.83019 0.00000 14.83019 0.00000
+ 419 14.86232 0.00000 14.86232 0.00000
+ 420 14.88500 0.00000 14.88500 0.00000
+ 421 15.00404 0.00000 15.00404 0.00000
+ 422 15.00766 0.00000 15.00766 0.00000
+ 423 15.10457 0.00000 15.10457 0.00000
+ 424 15.24946 0.00000 15.24946 0.00000
+ 425 15.28690 0.00000 15.28690 0.00000
+ 426 15.39601 0.00000 15.39601 0.00000
+ 427 15.44382 0.00000 15.44382 0.00000
+ 428 15.46187 0.00000 15.46187 0.00000
+ 429 15.46992 0.00000 15.46992 0.00000
+ 430 15.52788 0.00000 15.52788 0.00000
+ 431 15.59123 0.00000 15.59123 0.00000
+ 432 15.59548 0.00000 15.59548 0.00000
+ 433 15.67901 0.00000 15.67901 0.00000
+ 434 15.71331 0.00000 15.71331 0.00000
+ 435 15.82603 0.00000 15.82603 0.00000
+ 436 15.92204 0.00000 15.92204 0.00000
+ 437 15.96336 0.00000 15.96336 0.00000
+ 438 16.25799 0.00000 16.25799 0.00000
+ 439 16.26527 0.00000 16.26527 0.00000
+ 440 16.30786 0.00000 16.30786 0.00000
+ 441 16.33762 0.00000 16.33762 0.00000
+ 442 16.34503 0.00000 16.34503 0.00000
+ 443 16.46963 0.00000 16.46963 0.00000
+ 444 16.48105 0.00000 16.48105 0.00000
+ 445 16.51957 0.00000 16.51957 0.00000
+ 446 16.54130 0.00000 16.54130 0.00000
+ 447 16.58228 0.00000 16.58228 0.00000
+ 448 16.62333 0.00000 16.62333 0.00000
+ 449 16.69858 0.00000 16.69858 0.00000
+ 450 16.77723 0.00000 16.77723 0.00000
+ 451 16.80912 0.00000 16.80912 0.00000
+ 452 16.86048 0.00000 16.86048 0.00000
+ 453 16.95481 0.00000 16.95481 0.00000
+ 454 16.96224 0.00000 16.96224 0.00000
+ 455 17.01485 0.00000 17.01485 0.00000
+ 456 17.03665 0.00000 17.03665 0.00000
+ 457 17.09563 0.00000 17.09563 0.00000
+ 458 17.12842 0.00000 17.12842 0.00000
+ 459 17.14642 0.00000 17.14642 0.00000
+ 460 17.15122 0.00000 17.15122 0.00000
+ 461 17.15361 0.00000 17.15361 0.00000
+ 462 17.26481 0.00000 17.26481 0.00000
+ 463 17.29219 0.00000 17.29219 0.00000
+ 464 17.31680 0.00000 17.31680 0.00000
+ 465 17.38631 0.00000 17.38631 0.00000
+ 466 17.51215 0.00000 17.51165 0.00000
+
+Fermi level: 9.33888
+
+Gap: 2.484 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01305 -0.02614 -0.13532
+ 1 Mg 0.01781 -0.09600 -0.03638
+ 2 Mg 0.03024 -0.11179 -0.30865
+ 3 Mg -0.05828 0.23952 -0.23019
+ 4 Mg -0.01781 0.09600 0.03638
+ 5 Mg 0.29096 0.01884 -0.30794
+ 6 Mg -0.01305 0.02614 0.13532
+ 7 Mg 0.05270 0.03672 -0.00109
+ 8 Mg 0.40526 0.09885 -0.07641
+ 9 Mg 0.05828 -0.23951 0.23019
+ 10 Mg -0.21522 -0.19929 0.01538
+ 11 Mg -0.03024 0.11179 0.30865
+ 12 Mg 0.01915 0.00940 0.15069
+ 13 Mg -0.17088 0.13403 0.19776
+ 14 Mg 0.21316 -0.26865 0.30386
+ 15 Mg 0.06121 -0.02611 0.03862
+ 16 Mg 0.03656 -0.02163 -0.04819
+ 17 Mg 0.11196 0.04727 0.06631
+ 18 Mg 0.01353 0.13805 0.06678
+ 19 Mg -0.00799 0.03511 -0.06800
+ 20 Mg 0.12681 -0.03557 0.21881
+ 21 Mg 0.06559 -0.01506 -0.01324
+ 22 Mg -0.11283 -0.02523 -0.09898
+ 23 Mg 0.24237 0.15787 0.15816
+ 24 Mg 0.04634 0.09365 0.11262
+ 25 Mg 0.03994 0.03290 -0.04502
+ 26 Mg 0.01469 0.10149 0.01844
+ 27 Mg 0.00800 -0.03511 0.06800
+ 28 Mg -0.01353 -0.13805 -0.06678
+ 29 Mg -0.03656 0.02163 0.04819
+ 30 Mg -0.06121 0.02611 -0.03862
+ 31 Mg -0.21316 0.26866 -0.30386
+ 32 Mg 0.22220 -0.21181 0.13970
+ 33 Mg -0.03994 -0.03290 0.04502
+ 34 Mg -0.04634 -0.09365 -0.11262
+ 35 Mg 0.11282 0.02524 0.09898
+ 36 Mg -0.06559 0.01506 0.01324
+ 37 Mg -0.12681 0.03557 -0.21882
+ 38 Mg -0.40526 -0.09885 0.07641
+ 39 Mg -0.05270 -0.03672 0.00109
+ 40 Mg -0.01469 -0.10149 -0.01844
+ 41 Mg -0.29096 -0.01883 0.30794
+ 42 Mg 0.17088 -0.13403 -0.19776
+ 43 Mg -0.01915 -0.00940 -0.15069
+ 44 Mg -0.22220 0.21181 -0.13970
+ 45 Mg 0.21522 0.19929 -0.01538
+ 46 Mg -0.11196 -0.04727 -0.06631
+ 47 Mg -0.24237 -0.15787 -0.15816
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.01028 -0.03523 -0.11300
+ 50 O -0.28908 0.07101 0.00661
+ 51 O -0.07622 -0.01171 -0.10714
+ 52 O 0.03939 -0.03577 -0.13242
+ 53 O -0.24177 -0.04087 0.13347
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O 0.03398 -0.04211 0.04178
+ 56 O -0.03939 0.03576 0.13242
+ 57 O -0.01599 0.09866 -0.00211
+ 58 O 0.12177 0.02058 -0.06722
+ 59 O -0.00000 0.00000 0.00000
+ 60 O -0.02829 0.04307 -0.04493
+ 61 O 0.28907 -0.07102 -0.00661
+ 62 O 0.01877 -0.09820 0.00058
+ 63 O -0.00000 0.00000 0.00000
+ 64 O 0.01028 0.03523 0.11300
+ 65 O 0.14331 0.02422 -0.07911
+ 66 O 0.02829 -0.04307 0.04493
+ 67 O 0.22520 -0.23759 0.33519
+ 68 O -0.01379 0.09210 -0.02747
+ 69 O 0.07622 0.01171 0.10714
+ 70 O -0.02022 -0.00342 0.01116
+ 71 O -0.03398 0.04211 -0.04178
+ 72 O 0.04774 -0.03323 0.07630
+ 73 O 0.03920 -0.08780 0.01344
+ 74 O 0.24177 0.04087 -0.13347
+ 75 O 0.07950 0.04693 0.07479
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O 0.12028 0.06275 0.04427
+ 78 O -0.03920 0.08780 -0.01344
+ 79 O -0.04774 0.03322 -0.07630
+ 80 O -0.12177 -0.02058 0.06722
+ 81 O 0.04764 0.00688 0.12292
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.13201 -0.14219 0.22585
+ 84 O 0.01379 -0.09210 0.02747
+ 85 O -0.22520 0.23758 -0.33518
+ 86 O -0.00000 0.00000 0.00000
+ 87 O -0.14331 -0.02422 0.07911
+ 88 O 0.13201 0.14219 -0.22585
+ 89 O -0.01877 0.09819 -0.00058
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O 0.02022 0.00342 -0.01116
+ 92 O -0.12028 -0.06276 -0.04427
+ 93 O 0.01599 -0.09867 0.00211
+ 94 O -0.07950 -0.04693 -0.07479
+ 95 O -0.04764 -0.00688 -0.12292
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgOMg MggO Mg
+ O OMO O OOgMO
+ OMgMg MOMg Mg O
+ Mg MOMg MgMO
+ OMggOO O MgO
+ Mg OMgMg MO Mg
+ Mg MOMgMg OMgOO
+ OMgMO OMgMg
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.263915 0.130467 7.756086 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.557675 -2.171320 7.091480 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.185253 5.252838 7.769188 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406469 2.914888 7.046631 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.838949 0.137696 7.852538 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.628997 0.592239 6.322958 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.545189 -2.164090 7.187931 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.015864 -1.725449 5.714714 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.462794 -1.283878 4.238157 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030981 5.219605 7.897387 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.604130 5.656844 6.438891 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.747802 2.881655 7.174829 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.813839 3.356481 5.680013 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.831376 3.773218 4.273812 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.476564 0.524801 6.458212 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.911890 0.970881 4.995664 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.724331 1.436666 3.530682 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.228275 -1.710566 5.706727 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.586030 -1.323124 4.279269 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.002756 -0.816277 2.801635 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.583657 5.676168 6.418059 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.104701 6.222606 5.277792 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.540669 6.535137 3.525257 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.336789 3.319274 5.745573 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.867692 3.546565 4.469088 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.126333 4.027944 2.755209 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.048132 1.018209 4.976796 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.434695 1.397313 3.602944 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.851421 1.904159 2.125310 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.161782 -0.855630 2.873897 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.525560 -0.389846 1.408915 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.039114 0.056234 -0.053633 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.231737 6.109167 4.992091 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845059 6.721207 3.649370 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.148967 7.202586 1.935491 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.259394 4.214014 2.879322 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.823426 4.526545 1.126787 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.864932 5.072983 -0.013480 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.900245 1.864913 2.166422 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.421587 2.306485 0.689865 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.701671 -0.437174 1.427783 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.066447 -0.011204 0.081621 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.199702 6.975933 2.130767 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.532564 7.392670 0.724566 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.799340 4.639985 1.412488 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.322856 5.092307 -0.034312 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.521527 2.291601 0.697852 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.694288 7.429877 0.659006 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.311722 -0.199893 4.658408 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.480649 7.773409 3.935804 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.445764 4.942434 4.668811 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.083721 2.609644 3.962041 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.767267 -0.129692 4.574688 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.813426 7.676786 3.870747 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.947356 8.139507 2.442538 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.221954 8.520831 1.129596 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.606569 4.957757 4.563613 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.053150 2.653337 3.902370 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.550429 2.975742 2.468775 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.054733 3.505849 1.102592 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.874272 0.780928 1.746171 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.761415 1.142888 0.418460 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.665576 8.095814 2.502209 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.945208 8.697094 0.950760 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.673238 6.399994 8.160387 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.727038 5.806717 1.735768 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.006367 6.244578 0.360873 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.532151 3.072365 2.533831 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.010770 3.497154 1.051272 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.576772 1.290811 8.232708 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.204718 0.710727 1.829891 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.685101 1.213541 0.333263 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.514806 6.371079 8.218201 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.298129 6.843681 6.711309 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.729495 7.251997 5.353306 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.325294 5.791394 1.840966 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.828600 6.238699 0.324921 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.485362 1.279383 8.009058 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.201663 1.734499 6.783631 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.663933 2.052057 5.453819 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.323965 -0.561852 5.986119 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.952088 6.855109 6.934959 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.336008 7.243302 5.301987 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.287642 4.504573 6.043706 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.077355 1.763414 6.725817 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.503228 2.228320 5.274983 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.752349 -0.632506 6.071316 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.890125 4.510453 6.079658 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:13:11 69.428843 -2.25 +0.0000
+iter: 2 18:13:16 69.425897 -3.33 -2.89 -0.0000
+iter: 3 18:13:20 69.440967c -4.10 -2.92 -0.0000
+iter: 4 18:13:25 69.443572c -4.12 -3.13 -0.0000
+iter: 5 18:13:29 69.446062c -4.88 -3.37 -0.0000
+iter: 6 18:13:34 69.446075c -5.57 -3.73 -0.0000
+iter: 7 18:13:38 69.446166c -5.88 -3.85 +0.0000
+iter: 8 18:13:43 69.446238c -6.07 -4.12c +0.0000
+iter: 9 18:13:47 69.446249c -7.09 -4.31c +0.0000
+iter: 10 18:13:52 69.446257c -6.91 -4.41c +0.0000
+iter: 11 18:13:57 69.446256c -7.68c -4.90c +0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-1.141261, -6.611755, -4.091734) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1194.978804
+Potential: +1762.662859
+External: +0.000000
+XC: -507.790488
+Entropy (-ST): -0.139360
+Local: +9.622370
+SIC: +0.000000
+--------------------------
+Free energy: +69.376576
+Extrapolated: +69.446256
+
+Spin contamination: 0.000005 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.73637 1.00000 -68.73637 1.00000
+ 1 -67.26809 1.00000 -67.26809 1.00000
+ 2 -67.26804 1.00000 -67.26804 1.00000
+ 3 -67.26770 1.00000 -67.26770 1.00000
+ 4 -67.26713 1.00000 -67.26713 1.00000
+ 5 -67.20383 1.00000 -67.20383 1.00000
+ 6 -67.20362 1.00000 -67.20362 1.00000
+ 7 -66.83244 1.00000 -66.83244 1.00000
+ 8 -66.83160 1.00000 -66.83160 1.00000
+ 9 -66.83106 1.00000 -66.83106 1.00000
+ 10 -66.83073 1.00000 -66.83073 1.00000
+ 11 -66.73093 1.00000 -66.73093 1.00000
+ 12 -66.73053 1.00000 -66.73053 1.00000
+ 13 -66.73005 1.00000 -66.73005 1.00000
+ 14 -66.73000 1.00000 -66.73000 1.00000
+ 15 -66.72086 1.00000 -66.72086 1.00000
+ 16 -66.71994 1.00000 -66.71994 1.00000
+ 17 -66.71919 1.00000 -66.71919 1.00000
+ 18 -66.71878 1.00000 -66.71878 1.00000
+ 19 -66.71876 1.00000 -66.71876 1.00000
+ 20 -66.71841 1.00000 -66.71841 1.00000
+ 21 -66.71733 1.00000 -66.71733 1.00000
+ 22 -66.71688 1.00000 -66.71688 1.00000
+ 23 -66.67775 1.00000 -66.67775 1.00000
+ 24 -66.67658 1.00000 -66.67658 1.00000
+ 25 -66.67552 1.00000 -66.67552 1.00000
+ 26 -66.67481 1.00000 -66.67481 1.00000
+ 27 -66.67454 1.00000 -66.67454 1.00000
+ 28 -66.67421 1.00000 -66.67421 1.00000
+ 29 -66.67389 1.00000 -66.67389 1.00000
+ 30 -66.67370 1.00000 -66.67370 1.00000
+ 31 -66.66335 1.00000 -66.66335 1.00000
+ 32 -66.66180 1.00000 -66.66180 1.00000
+ 33 -66.66136 1.00000 -66.66136 1.00000
+ 34 -66.66013 1.00000 -66.66013 1.00000
+ 35 -66.59689 1.00000 -66.59689 1.00000
+ 36 -66.59639 1.00000 -66.59639 1.00000
+ 37 -66.59611 1.00000 -66.59611 1.00000
+ 38 -66.59604 1.00000 -66.59604 1.00000
+ 39 -66.55211 1.00000 -66.55211 1.00000
+ 40 -66.55204 1.00000 -66.55204 1.00000
+ 41 -66.55179 1.00000 -66.55179 1.00000
+ 42 -66.55141 1.00000 -66.55141 1.00000
+ 43 -66.45905 1.00000 -66.45905 1.00000
+ 44 -66.45844 1.00000 -66.45844 1.00000
+ 45 -66.45682 1.00000 -66.45682 1.00000
+ 46 -66.45677 1.00000 -66.45677 1.00000
+ 47 -66.45627 1.00000 -66.45627 1.00000
+ 48 -66.45620 1.00000 -66.45620 1.00000
+ 49 -35.49174 1.00000 -35.49174 1.00000
+ 50 -35.48319 1.00000 -35.48319 1.00000
+ 51 -35.48022 1.00000 -35.48022 1.00000
+ 52 -34.06448 1.00000 -34.06448 1.00000
+ 53 -34.06116 1.00000 -34.06116 1.00000
+ 54 -34.05673 1.00000 -34.05673 1.00000
+ 55 -34.05633 1.00000 -34.05633 1.00000
+ 56 -34.00214 1.00000 -34.00214 1.00000
+ 57 -33.99613 1.00000 -33.99613 1.00000
+ 58 -33.98177 1.00000 -33.98177 1.00000
+ 59 -33.98146 1.00000 -33.98146 1.00000
+ 60 -33.98109 1.00000 -33.98109 1.00000
+ 61 -33.98060 1.00000 -33.98060 1.00000
+ 62 -33.97490 1.00000 -33.97490 1.00000
+ 63 -33.97139 1.00000 -33.97139 1.00000
+ 64 -33.97116 1.00000 -33.97116 1.00000
+ 65 -33.96781 1.00000 -33.96781 1.00000
+ 66 -33.91690 1.00000 -33.91690 1.00000
+ 67 -33.91681 1.00000 -33.91681 1.00000
+ 68 -33.90582 1.00000 -33.90582 1.00000
+ 69 -33.90565 1.00000 -33.90565 1.00000
+ 70 -33.59182 1.00000 -33.59182 1.00000
+ 71 -33.58989 1.00000 -33.58989 1.00000
+ 72 -33.58656 1.00000 -33.58656 1.00000
+ 73 -33.58538 1.00000 -33.58538 1.00000
+ 74 -33.58274 1.00000 -33.58274 1.00000
+ 75 -33.57904 1.00000 -33.57904 1.00000
+ 76 -33.56178 1.00000 -33.56178 1.00000
+ 77 -33.56170 1.00000 -33.56170 1.00000
+ 78 -33.56087 1.00000 -33.56087 1.00000
+ 79 -33.55559 1.00000 -33.55559 1.00000
+ 80 -33.55508 1.00000 -33.55508 1.00000
+ 81 -33.55434 1.00000 -33.55434 1.00000
+ 82 -33.50993 1.00000 -33.50993 1.00000
+ 83 -33.50712 1.00000 -33.50712 1.00000
+ 84 -33.49043 1.00000 -33.49043 1.00000
+ 85 -33.48867 1.00000 -33.48867 1.00000
+ 86 -33.48803 1.00000 -33.48803 1.00000
+ 87 -33.48785 1.00000 -33.48785 1.00000
+ 88 -33.48703 1.00000 -33.48703 1.00000
+ 89 -33.48441 1.00000 -33.48441 1.00000
+ 90 -33.48346 1.00000 -33.48346 1.00000
+ 91 -33.48231 1.00000 -33.48231 1.00000
+ 92 -33.47340 1.00000 -33.47340 1.00000
+ 93 -33.47190 1.00000 -33.47190 1.00000
+ 94 -33.47105 1.00000 -33.47105 1.00000
+ 95 -33.46937 1.00000 -33.46937 1.00000
+ 96 -33.46694 1.00000 -33.46694 1.00000
+ 97 -33.46639 1.00000 -33.46639 1.00000
+ 98 -33.46544 1.00000 -33.46544 1.00000
+ 99 -33.46541 1.00000 -33.46541 1.00000
+ 100 -33.46403 1.00000 -33.46403 1.00000
+ 101 -33.46365 1.00000 -33.46365 1.00000
+ 102 -33.46331 1.00000 -33.46331 1.00000
+ 103 -33.45922 1.00000 -33.45922 1.00000
+ 104 -33.45840 1.00000 -33.45840 1.00000
+ 105 -33.45553 1.00000 -33.45553 1.00000
+ 106 -33.45388 1.00000 -33.45388 1.00000
+ 107 -33.45264 1.00000 -33.45264 1.00000
+ 108 -33.45072 1.00000 -33.45072 1.00000
+ 109 -33.44987 1.00000 -33.44987 1.00000
+ 110 -33.44800 1.00000 -33.44800 1.00000
+ 111 -33.44259 1.00000 -33.44259 1.00000
+ 112 -33.43965 1.00000 -33.43965 1.00000
+ 113 -33.43780 1.00000 -33.43780 1.00000
+ 114 -33.43647 1.00000 -33.43647 1.00000
+ 115 -33.43566 1.00000 -33.43566 1.00000
+ 116 -33.43174 1.00000 -33.43174 1.00000
+ 117 -33.43083 1.00000 -33.43083 1.00000
+ 118 -33.42948 1.00000 -33.42948 1.00000
+ 119 -33.42883 1.00000 -33.42883 1.00000
+ 120 -33.42827 1.00000 -33.42827 1.00000
+ 121 -33.42802 1.00000 -33.42802 1.00000
+ 122 -33.42389 1.00000 -33.42389 1.00000
+ 123 -33.42277 1.00000 -33.42277 1.00000
+ 124 -33.42228 1.00000 -33.42228 1.00000
+ 125 -33.41893 1.00000 -33.41893 1.00000
+ 126 -33.41596 1.00000 -33.41596 1.00000
+ 127 -33.41577 1.00000 -33.41577 1.00000
+ 128 -33.41343 1.00000 -33.41343 1.00000
+ 129 -33.41302 1.00000 -33.41302 1.00000
+ 130 -33.41132 1.00000 -33.41132 1.00000
+ 131 -33.40957 1.00000 -33.40957 1.00000
+ 132 -33.40822 1.00000 -33.40822 1.00000
+ 133 -33.40777 1.00000 -33.40777 1.00000
+ 134 -33.40768 1.00000 -33.40768 1.00000
+ 135 -33.40764 1.00000 -33.40764 1.00000
+ 136 -33.40591 1.00000 -33.40591 1.00000
+ 137 -33.40513 1.00000 -33.40513 1.00000
+ 138 -33.40510 1.00000 -33.40510 1.00000
+ 139 -33.40350 1.00000 -33.40350 1.00000
+ 140 -33.40126 1.00000 -33.40126 1.00000
+ 141 -33.40017 1.00000 -33.40017 1.00000
+ 142 -33.39918 1.00000 -33.39918 1.00000
+ 143 -33.39692 1.00000 -33.39692 1.00000
+ 144 -33.39242 1.00000 -33.39242 1.00000
+ 145 -33.38931 1.00000 -33.38931 1.00000
+ 146 -33.38672 1.00000 -33.38672 1.00000
+ 147 -33.38653 1.00000 -33.38653 1.00000
+ 148 -33.38617 1.00000 -33.38617 1.00000
+ 149 -33.38243 1.00000 -33.38243 1.00000
+ 150 -33.38124 1.00000 -33.38124 1.00000
+ 151 -33.37861 1.00000 -33.37861 1.00000
+ 152 -33.36432 1.00000 -33.36432 1.00000
+ 153 -33.35902 1.00000 -33.35902 1.00000
+ 154 -33.33532 1.00000 -33.33532 1.00000
+ 155 -33.33521 1.00000 -33.33521 1.00000
+ 156 -33.33470 1.00000 -33.33470 1.00000
+ 157 -33.33386 1.00000 -33.33386 1.00000
+ 158 -33.33227 1.00000 -33.33227 1.00000
+ 159 -33.33190 1.00000 -33.33190 1.00000
+ 160 -33.33139 1.00000 -33.33139 1.00000
+ 161 -33.33124 1.00000 -33.33124 1.00000
+ 162 -33.32544 1.00000 -33.32544 1.00000
+ 163 -33.32494 1.00000 -33.32494 1.00000
+ 164 -33.32483 1.00000 -33.32483 1.00000
+ 165 -33.32427 1.00000 -33.32427 1.00000
+ 166 -33.29508 1.00000 -33.29508 1.00000
+ 167 -33.29394 1.00000 -33.29394 1.00000
+ 168 -33.29222 1.00000 -33.29222 1.00000
+ 169 -33.29116 1.00000 -33.29116 1.00000
+ 170 -33.29114 1.00000 -33.29114 1.00000
+ 171 -33.29075 1.00000 -33.29075 1.00000
+ 172 -33.28565 1.00000 -33.28565 1.00000
+ 173 -33.28414 1.00000 -33.28414 1.00000
+ 174 -33.28191 1.00000 -33.28191 1.00000
+ 175 -33.28131 1.00000 -33.28131 1.00000
+ 176 -33.27563 1.00000 -33.27563 1.00000
+ 177 -33.27422 1.00000 -33.27422 1.00000
+ 178 -33.20800 1.00000 -33.20800 1.00000
+ 179 -33.20629 1.00000 -33.20629 1.00000
+ 180 -33.19983 1.00000 -33.19983 1.00000
+ 181 -33.19949 1.00000 -33.19949 1.00000
+ 182 -33.19844 1.00000 -33.19844 1.00000
+ 183 -33.19829 1.00000 -33.19829 1.00000
+ 184 -33.19534 1.00000 -33.19534 1.00000
+ 185 -33.19497 1.00000 -33.19497 1.00000
+ 186 -33.19425 1.00000 -33.19425 1.00000
+ 187 -33.19424 1.00000 -33.19424 1.00000
+ 188 -33.18900 1.00000 -33.18900 1.00000
+ 189 -33.18824 1.00000 -33.18824 1.00000
+ 190 -33.18722 1.00000 -33.18722 1.00000
+ 191 -33.18665 1.00000 -33.18665 1.00000
+ 192 -33.18326 1.00000 -33.18326 1.00000
+ 193 -33.18242 1.00000 -33.18242 1.00000
+ 194 -33.17699 1.00000 -33.17699 1.00000
+ 195 -33.17693 1.00000 -33.17693 1.00000
+ 196 -14.35775 1.00000 -14.35775 1.00000
+ 197 -13.91394 1.00000 -13.91394 1.00000
+ 198 -13.88816 1.00000 -13.88816 1.00000
+ 199 -13.84675 1.00000 -13.84675 1.00000
+ 200 -13.84627 1.00000 -13.84627 1.00000
+ 201 -13.84226 1.00000 -13.84226 1.00000
+ 202 -13.80906 1.00000 -13.80906 1.00000
+ 203 -13.78443 1.00000 -13.78443 1.00000
+ 204 -13.73871 1.00000 -13.73871 1.00000
+ 205 -13.71780 1.00000 -13.71780 1.00000
+ 206 -13.66646 1.00000 -13.66646 1.00000
+ 207 -13.66268 1.00000 -13.66268 1.00000
+ 208 -13.57641 1.00000 -13.57641 1.00000
+ 209 -13.56796 1.00000 -13.56796 1.00000
+ 210 -13.53527 1.00000 -13.53527 1.00000
+ 211 -13.53513 1.00000 -13.53513 1.00000
+ 212 -13.49913 1.00000 -13.49913 1.00000
+ 213 -13.45842 1.00000 -13.45842 1.00000
+ 214 -13.40019 1.00000 -13.40019 1.00000
+ 215 -13.37292 1.00000 -13.37292 1.00000
+ 216 -13.35510 1.00000 -13.35510 1.00000
+ 217 -13.34442 1.00000 -13.34442 1.00000
+ 218 -13.34100 1.00000 -13.34100 1.00000
+ 219 -13.33334 1.00000 -13.33334 1.00000
+ 220 -13.30345 1.00000 -13.30345 1.00000
+ 221 -13.30226 1.00000 -13.30226 1.00000
+ 222 -13.28871 1.00000 -13.28871 1.00000
+ 223 -13.27518 1.00000 -13.27518 1.00000
+ 224 -13.25552 1.00000 -13.25552 1.00000
+ 225 -13.22109 1.00000 -13.22109 1.00000
+ 226 -13.21524 1.00000 -13.21524 1.00000
+ 227 -13.21269 1.00000 -13.21269 1.00000
+ 228 -13.20758 1.00000 -13.20758 1.00000
+ 229 -13.20254 1.00000 -13.20254 1.00000
+ 230 -13.19231 1.00000 -13.19231 1.00000
+ 231 -13.17912 1.00000 -13.17912 1.00000
+ 232 -13.16076 1.00000 -13.16076 1.00000
+ 233 -13.15347 1.00000 -13.15347 1.00000
+ 234 -13.13972 1.00000 -13.13972 1.00000
+ 235 -13.12480 1.00000 -13.12480 1.00000
+ 236 -13.11840 1.00000 -13.11840 1.00000
+ 237 -13.11607 1.00000 -13.11607 1.00000
+ 238 -13.11308 1.00000 -13.11308 1.00000
+ 239 -13.07071 1.00000 -13.07071 1.00000
+ 240 -13.04301 1.00000 -13.04301 1.00000
+ 241 -13.03564 1.00000 -13.03564 1.00000
+ 242 -12.97824 1.00000 -12.97824 1.00000
+ 243 0.42422 1.00000 0.42422 1.00000
+ 244 0.44228 1.00000 0.44228 1.00000
+ 245 0.44989 1.00000 0.44989 1.00000
+ 246 0.51899 1.00000 0.51899 1.00000
+ 247 0.92045 1.00000 0.92045 1.00000
+ 248 0.93359 1.00000 0.93359 1.00000
+ 249 0.93921 1.00000 0.93921 1.00000
+ 250 0.96859 1.00000 0.96859 1.00000
+ 251 1.25930 1.00000 1.25930 1.00000
+ 252 1.29509 1.00000 1.29509 1.00000
+ 253 1.35965 1.00000 1.35965 1.00000
+ 254 1.38378 1.00000 1.38378 1.00000
+ 255 1.39540 1.00000 1.39540 1.00000
+ 256 1.46734 1.00000 1.46734 1.00000
+ 257 1.49898 1.00000 1.49898 1.00000
+ 258 1.51289 1.00000 1.51289 1.00000
+ 259 1.54343 1.00000 1.54343 1.00000
+ 260 1.55104 1.00000 1.55104 1.00000
+ 261 1.57850 1.00000 1.57850 1.00000
+ 262 1.60978 1.00000 1.60978 1.00000
+ 263 1.61980 1.00000 1.61980 1.00000
+ 264 1.63009 1.00000 1.63009 1.00000
+ 265 1.63466 1.00000 1.63466 1.00000
+ 266 1.64617 1.00000 1.64617 1.00000
+ 267 1.66254 1.00000 1.66254 1.00000
+ 268 1.70751 1.00000 1.70751 1.00000
+ 269 1.74076 1.00000 1.74076 1.00000
+ 270 1.76869 1.00000 1.76869 1.00000
+ 271 1.80868 1.00000 1.80868 1.00000
+ 272 1.83891 1.00000 1.83891 1.00000
+ 273 1.84753 1.00000 1.84753 1.00000
+ 274 1.86642 1.00000 1.86642 1.00000
+ 275 1.87214 1.00000 1.87214 1.00000
+ 276 1.99965 1.00000 1.99965 1.00000
+ 277 2.06745 1.00000 2.06745 1.00000
+ 278 2.11340 1.00000 2.11340 1.00000
+ 279 2.14457 1.00000 2.14457 1.00000
+ 280 2.16977 1.00000 2.16977 1.00000
+ 281 2.19745 1.00000 2.19745 1.00000
+ 282 2.25882 1.00000 2.25882 1.00000
+ 283 2.29238 1.00000 2.29238 1.00000
+ 284 2.38963 1.00000 2.38963 1.00000
+ 285 2.43945 1.00000 2.43945 1.00000
+ 286 2.46035 1.00000 2.46035 1.00000
+ 287 2.51129 1.00000 2.51129 1.00000
+ 288 2.51145 1.00000 2.51145 1.00000
+ 289 2.54295 1.00000 2.54295 1.00000
+ 290 2.57152 1.00000 2.57152 1.00000
+ 291 2.60265 1.00000 2.60265 1.00000
+ 292 2.66339 1.00000 2.66339 1.00000
+ 293 2.72253 1.00000 2.72253 1.00000
+ 294 2.73498 1.00000 2.73498 1.00000
+ 295 2.79219 1.00000 2.79219 1.00000
+ 296 2.82508 1.00000 2.82508 1.00000
+ 297 2.86072 1.00000 2.86072 1.00000
+ 298 2.89163 1.00000 2.89163 1.00000
+ 299 2.98263 1.00000 2.98263 1.00000
+ 300 3.03260 1.00000 3.03260 1.00000
+ 301 3.04436 1.00000 3.04436 1.00000
+ 302 3.16943 1.00000 3.16943 1.00000
+ 303 3.23781 1.00000 3.23781 1.00000
+ 304 3.27452 1.00000 3.27452 1.00000
+ 305 3.37469 1.00000 3.37469 1.00000
+ 306 3.39405 1.00000 3.39405 1.00000
+ 307 3.43766 1.00000 3.43766 1.00000
+ 308 3.43792 1.00000 3.43792 1.00000
+ 309 3.49695 1.00000 3.49695 1.00000
+ 310 3.60424 1.00000 3.60424 1.00000
+ 311 3.63893 1.00000 3.63893 1.00000
+ 312 3.68377 1.00000 3.68377 1.00000
+ 313 3.73206 1.00000 3.73206 1.00000
+ 314 4.00531 1.00000 4.00531 1.00000
+ 315 4.03755 1.00000 4.03755 1.00000
+ 316 4.06084 1.00000 4.06084 1.00000
+ 317 4.11671 1.00000 4.11671 1.00000
+ 318 4.12604 1.00000 4.12604 1.00000
+ 319 4.13162 1.00000 4.13162 1.00000
+ 320 4.14668 1.00000 4.14668 1.00000
+ 321 4.15406 1.00000 4.15406 1.00000
+ 322 4.17717 1.00000 4.17717 1.00000
+ 323 4.18379 1.00000 4.18379 1.00000
+ 324 4.20838 1.00000 4.20838 1.00000
+ 325 4.22932 1.00000 4.22932 1.00000
+ 326 4.26416 1.00000 4.26416 1.00000
+ 327 4.26593 1.00000 4.26593 1.00000
+ 328 4.30546 1.00000 4.30546 1.00000
+ 329 4.35280 1.00000 4.35280 1.00000
+ 330 4.35514 1.00000 4.35514 1.00000
+ 331 4.36437 1.00000 4.36437 1.00000
+ 332 4.38767 1.00000 4.38767 1.00000
+ 333 4.39593 1.00000 4.39593 1.00000
+ 334 4.39940 1.00000 4.39940 1.00000
+ 335 4.40787 1.00000 4.40787 1.00000
+ 336 4.41665 1.00000 4.41665 1.00000
+ 337 4.45269 1.00000 4.45269 1.00000
+ 338 4.45589 1.00000 4.45589 1.00000
+ 339 4.45681 1.00000 4.45681 1.00000
+ 340 4.48212 1.00000 4.48212 1.00000
+ 341 4.48840 1.00000 4.48840 1.00000
+ 342 4.49700 1.00000 4.49700 1.00000
+ 343 4.52341 1.00000 4.52341 1.00000
+ 344 4.53289 1.00000 4.53289 1.00000
+ 345 4.56446 1.00000 4.56446 1.00000
+ 346 4.56664 1.00000 4.56664 1.00000
+ 347 4.58954 1.00000 4.58954 1.00000
+ 348 4.62122 1.00000 4.62122 1.00000
+ 349 4.63811 1.00000 4.63811 1.00000
+ 350 4.65904 1.00000 4.65904 1.00000
+ 351 4.66802 1.00000 4.66802 1.00000
+ 352 4.68688 1.00000 4.68688 1.00000
+ 353 4.73191 1.00000 4.73191 1.00000
+ 354 4.74398 1.00000 4.74398 1.00000
+ 355 4.74423 1.00000 4.74423 1.00000
+ 356 4.74499 1.00000 4.74499 1.00000
+ 357 4.76815 1.00000 4.76815 1.00000
+ 358 4.78382 1.00000 4.78382 1.00000
+ 359 4.79166 1.00000 4.79166 1.00000
+ 360 4.82582 1.00000 4.82582 1.00000
+ 361 4.84543 1.00000 4.84543 1.00000
+ 362 4.85512 1.00000 4.85512 1.00000
+ 363 4.91184 1.00000 4.91184 1.00000
+ 364 4.97615 1.00000 4.97615 1.00000
+ 365 4.98058 1.00000 4.98058 1.00000
+ 366 4.98486 1.00000 4.98486 1.00000
+ 367 5.00001 1.00000 5.00001 1.00000
+ 368 5.01398 1.00000 5.01398 1.00000
+ 369 5.01482 1.00000 5.01482 1.00000
+ 370 5.05883 1.00000 5.05883 1.00000
+ 371 5.07938 1.00000 5.07938 1.00000
+ 372 5.10886 1.00000 5.10886 1.00000
+ 373 5.19076 1.00000 5.19076 1.00000
+ 374 5.19402 1.00000 5.19402 1.00000
+ 375 5.21477 1.00000 5.21477 1.00000
+ 376 5.24138 1.00000 5.24138 1.00000
+ 377 5.30302 1.00000 5.30302 1.00000
+ 378 5.30654 1.00000 5.30654 1.00000
+ 379 5.33085 1.00000 5.33085 1.00000
+ 380 5.43075 1.00000 5.43075 1.00000
+ 381 5.43378 1.00000 5.43378 1.00000
+ 382 5.45899 1.00000 5.45899 1.00000
+ 383 5.46911 1.00000 5.46911 1.00000
+ 384 6.88509 1.00000 6.88509 1.00000
+ 385 9.35330 0.49960 9.35330 0.49960
+ 386 10.14268 0.00037 10.14268 0.00037
+ 387 10.42169 0.00002 10.42169 0.00002
+ 388 10.56279 0.00001 10.56279 0.00001
+ 389 11.79789 0.00000 11.79789 0.00000
+ 390 12.03825 0.00000 12.03825 0.00000
+ 391 12.30010 0.00000 12.30010 0.00000
+ 392 12.41946 0.00000 12.41946 0.00000
+ 393 12.42751 0.00000 12.42751 0.00000
+ 394 12.50392 0.00000 12.50392 0.00000
+ 395 12.60877 0.00000 12.60877 0.00000
+ 396 12.65269 0.00000 12.65269 0.00000
+ 397 12.65542 0.00000 12.65542 0.00000
+ 398 12.84566 0.00000 12.84566 0.00000
+ 399 13.00041 0.00000 13.00041 0.00000
+ 400 13.05066 0.00000 13.05066 0.00000
+ 401 13.24038 0.00000 13.24038 0.00000
+ 402 13.24523 0.00000 13.24523 0.00000
+ 403 13.51799 0.00000 13.51799 0.00000
+ 404 13.68484 0.00000 13.68484 0.00000
+ 405 13.70595 0.00000 13.70595 0.00000
+ 406 13.93268 0.00000 13.93268 0.00000
+ 407 14.00487 0.00000 14.00487 0.00000
+ 408 14.03210 0.00000 14.03210 0.00000
+ 409 14.05229 0.00000 14.05229 0.00000
+ 410 14.12128 0.00000 14.12128 0.00000
+ 411 14.13138 0.00000 14.13138 0.00000
+ 412 14.13848 0.00000 14.13848 0.00000
+ 413 14.35404 0.00000 14.35404 0.00000
+ 414 14.43964 0.00000 14.43964 0.00000
+ 415 14.54196 0.00000 14.54196 0.00000
+ 416 14.69224 0.00000 14.69224 0.00000
+ 417 14.70731 0.00000 14.70731 0.00000
+ 418 14.80349 0.00000 14.80349 0.00000
+ 419 14.86854 0.00000 14.86854 0.00000
+ 420 14.91528 0.00000 14.91528 0.00000
+ 421 14.96429 0.00000 14.96429 0.00000
+ 422 14.99754 0.00000 14.99754 0.00000
+ 423 15.13907 0.00000 15.13907 0.00000
+ 424 15.24255 0.00000 15.24255 0.00000
+ 425 15.33641 0.00000 15.33641 0.00000
+ 426 15.36915 0.00000 15.36915 0.00000
+ 427 15.44118 0.00000 15.44118 0.00000
+ 428 15.45398 0.00000 15.45398 0.00000
+ 429 15.48313 0.00000 15.48313 0.00000
+ 430 15.53153 0.00000 15.53153 0.00000
+ 431 15.53461 0.00000 15.53461 0.00000
+ 432 15.63043 0.00000 15.63043 0.00000
+ 433 15.65702 0.00000 15.65702 0.00000
+ 434 15.72127 0.00000 15.72127 0.00000
+ 435 15.82296 0.00000 15.82296 0.00000
+ 436 15.88532 0.00000 15.88532 0.00000
+ 437 15.92554 0.00000 15.92554 0.00000
+ 438 16.22418 0.00000 16.22418 0.00000
+ 439 16.27648 0.00000 16.27648 0.00000
+ 440 16.33710 0.00000 16.33710 0.00000
+ 441 16.35112 0.00000 16.35112 0.00000
+ 442 16.37811 0.00000 16.37811 0.00000
+ 443 16.48293 0.00000 16.48293 0.00000
+ 444 16.48766 0.00000 16.48766 0.00000
+ 445 16.50041 0.00000 16.50041 0.00000
+ 446 16.56413 0.00000 16.56413 0.00000
+ 447 16.56815 0.00000 16.56815 0.00000
+ 448 16.62435 0.00000 16.62435 0.00000
+ 449 16.70211 0.00000 16.70211 0.00000
+ 450 16.73333 0.00000 16.73333 0.00000
+ 451 16.76354 0.00000 16.76354 0.00000
+ 452 16.87025 0.00000 16.87025 0.00000
+ 453 16.97217 0.00000 16.97217 0.00000
+ 454 16.97292 0.00000 16.97292 0.00000
+ 455 16.99379 0.00000 16.99379 0.00000
+ 456 17.06205 0.00000 17.06205 0.00000
+ 457 17.07939 0.00000 17.07939 0.00000
+ 458 17.14391 0.00000 17.14391 0.00000
+ 459 17.15832 0.00000 17.15832 0.00000
+ 460 17.16687 0.00000 17.16687 0.00000
+ 461 17.19062 0.00000 17.19062 0.00000
+ 462 17.25382 0.00000 17.25382 0.00000
+ 463 17.29231 0.00000 17.29231 0.00000
+ 464 17.31957 0.00000 17.31957 0.00000
+ 465 17.35927 0.00000 17.35927 0.00000
+ 466 17.50954 0.00000 17.50763 0.00000
+
+Fermi level: 9.35314
+
+Gap: 2.468 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00890 -0.02803 0.04757
+ 1 Mg 0.00936 0.04051 0.00445
+ 2 Mg 0.00227 0.05084 0.08024
+ 3 Mg 0.05477 -0.10368 0.05753
+ 4 Mg -0.00936 -0.04051 -0.00445
+ 5 Mg -0.10745 -0.01538 0.11098
+ 6 Mg 0.00889 0.02803 -0.04757
+ 7 Mg -0.01974 -0.00585 -0.01406
+ 8 Mg -0.14953 -0.02805 0.03088
+ 9 Mg -0.05477 0.10368 -0.05753
+ 10 Mg 0.12501 0.08122 -0.03720
+ 11 Mg -0.00227 -0.05084 -0.08024
+ 12 Mg 0.00985 0.02170 -0.05863
+ 13 Mg 0.11390 -0.04084 -0.09470
+ 14 Mg -0.07481 0.07565 -0.11235
+ 15 Mg -0.03676 0.04589 -0.01361
+ 16 Mg 0.00029 0.00257 0.02480
+ 17 Mg -0.05095 0.01791 -0.01454
+ 18 Mg 0.00275 -0.04167 -0.00777
+ 19 Mg 0.00452 -0.05133 0.03140
+ 20 Mg -0.03307 0.05518 -0.04301
+ 21 Mg 0.02215 0.01939 0.01092
+ 22 Mg 0.05898 -0.01006 0.02063
+ 23 Mg -0.05242 -0.05932 -0.05255
+ 24 Mg -0.00367 -0.02472 -0.01421
+ 25 Mg 0.00695 -0.01447 -0.02698
+ 26 Mg 0.01127 -0.03702 -0.01584
+ 27 Mg -0.00452 0.05133 -0.03140
+ 28 Mg -0.00275 0.04167 0.00777
+ 29 Mg -0.00029 -0.00257 -0.02480
+ 30 Mg 0.03676 -0.04589 0.01361
+ 31 Mg 0.07481 -0.07566 0.11235
+ 32 Mg -0.04654 0.10507 -0.06208
+ 33 Mg -0.00695 0.01447 0.02698
+ 34 Mg 0.00367 0.02472 0.01421
+ 35 Mg -0.05898 0.01006 -0.02063
+ 36 Mg -0.02215 -0.01939 -0.01092
+ 37 Mg 0.03307 -0.05518 0.04301
+ 38 Mg 0.14953 0.02805 -0.03088
+ 39 Mg 0.01974 0.00585 0.01406
+ 40 Mg -0.01127 0.03702 0.01584
+ 41 Mg 0.10745 0.01538 -0.11098
+ 42 Mg -0.11390 0.04084 0.09470
+ 43 Mg -0.00985 -0.02170 0.05863
+ 44 Mg 0.04654 -0.10507 0.06208
+ 45 Mg -0.12501 -0.08123 0.03719
+ 46 Mg 0.05095 -0.01791 0.01454
+ 47 Mg 0.05242 0.05932 0.05255
+ 48 Mg -0.00000 0.00000 0.00000
+ 49 O 0.00746 0.05045 -0.03384
+ 50 O 0.04965 -0.03664 -0.00872
+ 51 O 0.02207 0.02718 0.01002
+ 52 O 0.01366 0.02655 -0.01556
+ 53 O 0.05035 0.00851 -0.02779
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.00514 -0.03341 0.03192
+ 56 O -0.01366 -0.02655 0.01556
+ 57 O 0.01752 0.02217 -0.00202
+ 58 O 0.01447 0.00244 -0.00799
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O -0.03233 0.02881 -0.01690
+ 61 O -0.04965 0.03664 0.00872
+ 62 O 0.01605 -0.01649 -0.01652
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.00746 -0.05045 0.03384
+ 65 O 0.07195 0.01216 -0.03972
+ 66 O 0.03233 -0.02881 0.01690
+ 67 O -0.07646 0.10482 -0.10640
+ 68 O -0.03213 0.01325 0.01166
+ 69 O -0.02207 -0.02717 -0.01002
+ 70 O -0.04446 -0.00751 0.02454
+ 71 O -0.00514 0.03341 -0.03192
+ 72 O -0.00933 -0.05700 -0.03435
+ 73 O -0.02236 -0.02246 0.01843
+ 74 O -0.05035 -0.00851 0.02779
+ 75 O 0.04455 -0.04166 0.00513
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O 0.02644 -0.01977 -0.00658
+ 78 O 0.02236 0.02246 -0.01843
+ 79 O 0.00933 0.05700 0.03435
+ 80 O -0.01446 -0.00245 0.00799
+ 81 O 0.00963 -0.02182 -0.02751
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O 0.02276 0.04888 -0.03125
+ 84 O 0.03213 -0.01324 -0.01166
+ 85 O 0.07646 -0.10482 0.10640
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O -0.07195 -0.01216 0.03972
+ 88 O -0.02276 -0.04888 0.03125
+ 89 O -0.01605 0.01649 0.01652
+ 90 O 0.00000 0.00000 0.00000
+ 91 O 0.04446 0.00751 -0.02454
+ 92 O -0.02644 0.01977 0.00658
+ 93 O -0.01752 -0.02217 0.00202
+ 94 O -0.04455 0.04166 -0.00513
+ 95 O -0.00963 0.02182 0.02751
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO O OMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MgMO
+ OMggOO OMgMO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.267917 0.129070 7.761044 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.559410 -2.170262 7.093874 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.184270 5.254545 7.773511 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406557 2.911322 7.050929 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.840685 0.136638 7.850144 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.639054 0.590419 6.331156 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.549192 -2.162693 7.182973 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.011517 -1.724472 5.713972 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.475074 -1.285833 4.242290 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030894 5.223171 7.893089 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.601080 5.659814 6.437708 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.746819 2.879948 7.170506 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.816638 3.356214 5.678185 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.834633 3.771315 4.271513 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.471953 0.529760 6.451377 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.906521 0.972036 4.995157 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.725642 1.434732 3.534547 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.221814 -1.710937 5.707545 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.585710 -1.324375 4.278306 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000784 -0.818674 2.806195 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.581434 5.677272 6.414369 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.106711 6.222708 5.277481 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.540622 6.534939 3.528604 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.334134 3.317284 5.742173 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.866946 3.542272 4.466423 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.127055 4.027381 2.757028 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.045550 1.016421 4.976785 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.436666 1.399709 3.598384 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.851741 1.905411 2.126273 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.163093 -0.853696 2.870032 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.530929 -0.391001 1.409422 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.034502 0.051276 -0.046798 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.227230 6.111956 4.990329 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845781 6.721770 3.647551 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.148221 7.206879 1.938156 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.259347 4.214212 2.875974 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.825436 4.526443 1.127098 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.862709 5.071879 -0.009790 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.912524 1.866868 2.162289 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.425933 2.305507 0.690607 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.704252 -0.435386 1.427794 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.076505 -0.009383 0.073423 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.196444 6.977837 2.133066 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.535364 7.392937 0.726394 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.803848 4.637195 1.414250 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.319806 5.089337 -0.033129 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.527989 2.291973 0.697033 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.696943 7.431867 0.662406 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.312294 -0.197275 4.656771 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.483140 7.771123 3.935088 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.444112 4.944982 4.667475 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.085073 2.610914 3.960894 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.765537 -0.129399 4.573733 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.813253 7.675476 3.873263 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.946004 8.138238 2.443685 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.224989 8.521958 1.128916 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.610615 4.957073 4.565847 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.050821 2.654283 3.901045 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.547937 2.978029 2.469491 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.057099 3.505635 1.100290 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.874844 0.778310 1.747808 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.765607 1.143596 0.416146 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.667904 8.094868 2.503534 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.949091 8.703043 0.945547 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.672232 6.400111 8.160724 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.725386 5.804169 1.737104 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.004557 6.244272 0.361872 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.531978 3.073675 2.531316 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.010707 3.495739 1.050952 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.576020 1.290397 8.233342 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.202988 0.710435 1.830846 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.687407 1.211410 0.333312 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.512858 6.370367 8.217526 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.298881 6.844096 6.710676 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.729432 7.253412 5.353627 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.329340 5.792078 1.838732 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.829526 6.236028 0.326658 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484104 1.282304 8.007704 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.202670 1.734382 6.783293 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.667817 2.046108 5.459032 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.328156 -0.562561 5.988433 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953346 6.852189 6.936314 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.338374 7.243516 5.304289 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.285832 4.504879 6.042707 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.075408 1.764126 6.726492 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.506263 2.227193 5.275663 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.750044 -0.630374 6.071267 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.889199 4.513123 6.077921 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:14:05 69.430386 -3.41 -0.0000
+iter: 2 18:14:10 69.430212 -4.50 -3.45 -0.0000
+iter: 3 18:14:14 69.431412c -5.10 -3.48 +0.0000
+iter: 4 18:14:19 69.431447c -5.30 -3.77 +0.0000
+iter: 5 18:14:23 69.431672c -5.91 -3.94 +0.0000
+iter: 6 18:14:28 69.431665c -6.57 -4.27c +0.0000
+iter: 7 18:14:33 69.431674c -7.11 -4.38c +0.0000
+iter: 8 18:14:37 69.431691c -7.01 -4.60c +0.0000
+iter: 9 18:14:42 69.431688c -8.06c -4.88c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-1.236827, -6.461339, -4.218788) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1194.898350
+Potential: +1762.555875
+External: +0.000000
+XC: -507.812478
+Entropy (-ST): -0.139335
+Local: +9.656309
+SIC: +0.000000
+--------------------------
+Free energy: +69.362021
+Extrapolated: +69.431688
+
+Spin contamination: 0.000005 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.73990 1.00000 -68.73990 1.00000
+ 1 -67.28346 1.00000 -67.28346 1.00000
+ 2 -67.28339 1.00000 -67.28339 1.00000
+ 3 -67.28306 1.00000 -67.28306 1.00000
+ 4 -67.28248 1.00000 -67.28248 1.00000
+ 5 -67.24087 1.00000 -67.24087 1.00000
+ 6 -67.24066 1.00000 -67.24066 1.00000
+ 7 -66.80660 1.00000 -66.80660 1.00000
+ 8 -66.80574 1.00000 -66.80574 1.00000
+ 9 -66.80525 1.00000 -66.80525 1.00000
+ 10 -66.80492 1.00000 -66.80492 1.00000
+ 11 -66.72970 1.00000 -66.72970 1.00000
+ 12 -66.72898 1.00000 -66.72898 1.00000
+ 13 -66.72851 1.00000 -66.72851 1.00000
+ 14 -66.72847 1.00000 -66.72847 1.00000
+ 15 -66.72511 1.00000 -66.72511 1.00000
+ 16 -66.72498 1.00000 -66.72498 1.00000
+ 17 -66.72271 1.00000 -66.72271 1.00000
+ 18 -66.72228 1.00000 -66.72228 1.00000
+ 19 -66.70907 1.00000 -66.70907 1.00000
+ 20 -66.70875 1.00000 -66.70875 1.00000
+ 21 -66.70824 1.00000 -66.70824 1.00000
+ 22 -66.70820 1.00000 -66.70820 1.00000
+ 23 -66.66900 1.00000 -66.66900 1.00000
+ 24 -66.66796 1.00000 -66.66796 1.00000
+ 25 -66.66721 1.00000 -66.66721 1.00000
+ 26 -66.66713 1.00000 -66.66713 1.00000
+ 27 -66.66709 1.00000 -66.66709 1.00000
+ 28 -66.66618 1.00000 -66.66618 1.00000
+ 29 -66.66611 1.00000 -66.66611 1.00000
+ 30 -66.66545 1.00000 -66.66545 1.00000
+ 31 -66.66490 1.00000 -66.66490 1.00000
+ 32 -66.66466 1.00000 -66.66466 1.00000
+ 33 -66.66345 1.00000 -66.66345 1.00000
+ 34 -66.66284 1.00000 -66.66284 1.00000
+ 35 -66.59872 1.00000 -66.59872 1.00000
+ 36 -66.59822 1.00000 -66.59822 1.00000
+ 37 -66.59793 1.00000 -66.59793 1.00000
+ 38 -66.59786 1.00000 -66.59786 1.00000
+ 39 -66.56851 1.00000 -66.56851 1.00000
+ 40 -66.56827 1.00000 -66.56827 1.00000
+ 41 -66.54455 1.00000 -66.54455 1.00000
+ 42 -66.54434 1.00000 -66.54434 1.00000
+ 43 -66.46427 1.00000 -66.46427 1.00000
+ 44 -66.46365 1.00000 -66.46365 1.00000
+ 45 -66.46206 1.00000 -66.46206 1.00000
+ 46 -66.46205 1.00000 -66.46205 1.00000
+ 47 -66.44276 1.00000 -66.44276 1.00000
+ 48 -66.44274 1.00000 -66.44274 1.00000
+ 49 -35.49471 1.00000 -35.49471 1.00000
+ 50 -35.48704 1.00000 -35.48704 1.00000
+ 51 -35.48408 1.00000 -35.48408 1.00000
+ 52 -34.07978 1.00000 -34.07978 1.00000
+ 53 -34.07646 1.00000 -34.07646 1.00000
+ 54 -34.07200 1.00000 -34.07200 1.00000
+ 55 -34.07159 1.00000 -34.07159 1.00000
+ 56 -34.03847 1.00000 -34.03847 1.00000
+ 57 -34.03238 1.00000 -34.03238 1.00000
+ 58 -33.99677 1.00000 -33.99677 1.00000
+ 59 -33.99641 1.00000 -33.99641 1.00000
+ 60 -33.99604 1.00000 -33.99604 1.00000
+ 61 -33.99548 1.00000 -33.99548 1.00000
+ 62 -33.99070 1.00000 -33.99070 1.00000
+ 63 -33.98726 1.00000 -33.98726 1.00000
+ 64 -33.98709 1.00000 -33.98709 1.00000
+ 65 -33.98378 1.00000 -33.98378 1.00000
+ 66 -33.95385 1.00000 -33.95385 1.00000
+ 67 -33.95365 1.00000 -33.95365 1.00000
+ 68 -33.94279 1.00000 -33.94279 1.00000
+ 69 -33.94268 1.00000 -33.94268 1.00000
+ 70 -33.56688 1.00000 -33.56688 1.00000
+ 71 -33.56481 1.00000 -33.56481 1.00000
+ 72 -33.56154 1.00000 -33.56154 1.00000
+ 73 -33.56026 1.00000 -33.56026 1.00000
+ 74 -33.55706 1.00000 -33.55706 1.00000
+ 75 -33.55301 1.00000 -33.55301 1.00000
+ 76 -33.53700 1.00000 -33.53700 1.00000
+ 77 -33.53675 1.00000 -33.53675 1.00000
+ 78 -33.53646 1.00000 -33.53646 1.00000
+ 79 -33.53033 1.00000 -33.53033 1.00000
+ 80 -33.53007 1.00000 -33.53007 1.00000
+ 81 -33.52883 1.00000 -33.52883 1.00000
+ 82 -33.51440 1.00000 -33.51440 1.00000
+ 83 -33.51164 1.00000 -33.51164 1.00000
+ 84 -33.49768 1.00000 -33.49768 1.00000
+ 85 -33.49632 1.00000 -33.49632 1.00000
+ 86 -33.49597 1.00000 -33.49597 1.00000
+ 87 -33.49353 1.00000 -33.49353 1.00000
+ 88 -33.47804 1.00000 -33.47804 1.00000
+ 89 -33.47565 1.00000 -33.47565 1.00000
+ 90 -33.47177 1.00000 -33.47177 1.00000
+ 91 -33.46899 1.00000 -33.46899 1.00000
+ 92 -33.46873 1.00000 -33.46873 1.00000
+ 93 -33.46737 1.00000 -33.46737 1.00000
+ 94 -33.46574 1.00000 -33.46574 1.00000
+ 95 -33.46460 1.00000 -33.46460 1.00000
+ 96 -33.46379 1.00000 -33.46379 1.00000
+ 97 -33.46329 1.00000 -33.46329 1.00000
+ 98 -33.46156 1.00000 -33.46156 1.00000
+ 99 -33.46095 1.00000 -33.46095 1.00000
+ 100 -33.46088 1.00000 -33.46088 1.00000
+ 101 -33.45977 1.00000 -33.45977 1.00000
+ 102 -33.45845 1.00000 -33.45845 1.00000
+ 103 -33.45757 1.00000 -33.45757 1.00000
+ 104 -33.45322 1.00000 -33.45322 1.00000
+ 105 -33.45030 1.00000 -33.45030 1.00000
+ 106 -33.44877 1.00000 -33.44877 1.00000
+ 107 -33.44764 1.00000 -33.44764 1.00000
+ 108 -33.44664 1.00000 -33.44664 1.00000
+ 109 -33.44565 1.00000 -33.44565 1.00000
+ 110 -33.44452 1.00000 -33.44452 1.00000
+ 111 -33.44405 1.00000 -33.44405 1.00000
+ 112 -33.43998 1.00000 -33.43998 1.00000
+ 113 -33.43721 1.00000 -33.43721 1.00000
+ 114 -33.43374 1.00000 -33.43374 1.00000
+ 115 -33.42922 1.00000 -33.42922 1.00000
+ 116 -33.42839 1.00000 -33.42839 1.00000
+ 117 -33.42829 1.00000 -33.42829 1.00000
+ 118 -33.42825 1.00000 -33.42825 1.00000
+ 119 -33.42735 1.00000 -33.42735 1.00000
+ 120 -33.42491 1.00000 -33.42491 1.00000
+ 121 -33.41994 1.00000 -33.41994 1.00000
+ 122 -33.41770 1.00000 -33.41770 1.00000
+ 123 -33.41764 1.00000 -33.41764 1.00000
+ 124 -33.41631 1.00000 -33.41631 1.00000
+ 125 -33.41526 1.00000 -33.41526 1.00000
+ 126 -33.41442 1.00000 -33.41442 1.00000
+ 127 -33.41228 1.00000 -33.41228 1.00000
+ 128 -33.40924 1.00000 -33.40924 1.00000
+ 129 -33.40825 1.00000 -33.40825 1.00000
+ 130 -33.40714 1.00000 -33.40714 1.00000
+ 131 -33.40640 1.00000 -33.40640 1.00000
+ 132 -33.40424 1.00000 -33.40424 1.00000
+ 133 -33.40350 1.00000 -33.40350 1.00000
+ 134 -33.40196 1.00000 -33.40196 1.00000
+ 135 -33.40145 1.00000 -33.40145 1.00000
+ 136 -33.40030 1.00000 -33.40030 1.00000
+ 137 -33.39966 1.00000 -33.39966 1.00000
+ 138 -33.39935 1.00000 -33.39935 1.00000
+ 139 -33.39856 1.00000 -33.39856 1.00000
+ 140 -33.39617 1.00000 -33.39617 1.00000
+ 141 -33.39529 1.00000 -33.39529 1.00000
+ 142 -33.39414 1.00000 -33.39414 1.00000
+ 143 -33.39218 1.00000 -33.39218 1.00000
+ 144 -33.39041 1.00000 -33.39041 1.00000
+ 145 -33.38661 1.00000 -33.38661 1.00000
+ 146 -33.38376 1.00000 -33.38376 1.00000
+ 147 -33.38294 1.00000 -33.38294 1.00000
+ 148 -33.38221 1.00000 -33.38221 1.00000
+ 149 -33.37832 1.00000 -33.37832 1.00000
+ 150 -33.37627 1.00000 -33.37627 1.00000
+ 151 -33.37196 1.00000 -33.37196 1.00000
+ 152 -33.36414 1.00000 -33.36414 1.00000
+ 153 -33.35896 1.00000 -33.35896 1.00000
+ 154 -33.33707 1.00000 -33.33707 1.00000
+ 155 -33.33673 1.00000 -33.33673 1.00000
+ 156 -33.33638 1.00000 -33.33638 1.00000
+ 157 -33.33545 1.00000 -33.33545 1.00000
+ 158 -33.33362 1.00000 -33.33362 1.00000
+ 159 -33.33322 1.00000 -33.33322 1.00000
+ 160 -33.33258 1.00000 -33.33258 1.00000
+ 161 -33.33251 1.00000 -33.33251 1.00000
+ 162 -33.32714 1.00000 -33.32714 1.00000
+ 163 -33.32649 1.00000 -33.32649 1.00000
+ 164 -33.32635 1.00000 -33.32635 1.00000
+ 165 -33.32587 1.00000 -33.32587 1.00000
+ 166 -33.30811 1.00000 -33.30811 1.00000
+ 167 -33.30723 1.00000 -33.30723 1.00000
+ 168 -33.30686 1.00000 -33.30686 1.00000
+ 169 -33.30677 1.00000 -33.30677 1.00000
+ 170 -33.29287 1.00000 -33.29287 1.00000
+ 171 -33.29118 1.00000 -33.29118 1.00000
+ 172 -33.28677 1.00000 -33.28677 1.00000
+ 173 -33.28582 1.00000 -33.28582 1.00000
+ 174 -33.27826 1.00000 -33.27826 1.00000
+ 175 -33.27690 1.00000 -33.27690 1.00000
+ 176 -33.27431 1.00000 -33.27431 1.00000
+ 177 -33.27374 1.00000 -33.27374 1.00000
+ 178 -33.21331 1.00000 -33.21331 1.00000
+ 179 -33.21164 1.00000 -33.21164 1.00000
+ 180 -33.20441 1.00000 -33.20441 1.00000
+ 181 -33.20404 1.00000 -33.20404 1.00000
+ 182 -33.20315 1.00000 -33.20315 1.00000
+ 183 -33.20294 1.00000 -33.20294 1.00000
+ 184 -33.19436 1.00000 -33.19436 1.00000
+ 185 -33.19346 1.00000 -33.19346 1.00000
+ 186 -33.19294 1.00000 -33.19294 1.00000
+ 187 -33.19242 1.00000 -33.19242 1.00000
+ 188 -33.18240 1.00000 -33.18240 1.00000
+ 189 -33.18235 1.00000 -33.18235 1.00000
+ 190 -33.18191 1.00000 -33.18191 1.00000
+ 191 -33.18163 1.00000 -33.18163 1.00000
+ 192 -33.18105 1.00000 -33.18105 1.00000
+ 193 -33.18100 1.00000 -33.18100 1.00000
+ 194 -33.17081 1.00000 -33.17081 1.00000
+ 195 -33.16991 1.00000 -33.16991 1.00000
+ 196 -14.35697 1.00000 -14.35697 1.00000
+ 197 -13.92803 1.00000 -13.92803 1.00000
+ 198 -13.87335 1.00000 -13.87335 1.00000
+ 199 -13.86060 1.00000 -13.86060 1.00000
+ 200 -13.85162 1.00000 -13.85162 1.00000
+ 201 -13.84104 1.00000 -13.84104 1.00000
+ 202 -13.82092 1.00000 -13.82092 1.00000
+ 203 -13.75762 1.00000 -13.75762 1.00000
+ 204 -13.74131 1.00000 -13.74131 1.00000
+ 205 -13.72274 1.00000 -13.72274 1.00000
+ 206 -13.67506 1.00000 -13.67506 1.00000
+ 207 -13.67157 1.00000 -13.67157 1.00000
+ 208 -13.59083 1.00000 -13.59083 1.00000
+ 209 -13.58115 1.00000 -13.58115 1.00000
+ 210 -13.53762 1.00000 -13.53762 1.00000
+ 211 -13.51920 1.00000 -13.51920 1.00000
+ 212 -13.49752 1.00000 -13.49752 1.00000
+ 213 -13.45342 1.00000 -13.45342 1.00000
+ 214 -13.39928 1.00000 -13.39928 1.00000
+ 215 -13.36981 1.00000 -13.36981 1.00000
+ 216 -13.35790 1.00000 -13.35790 1.00000
+ 217 -13.34503 1.00000 -13.34503 1.00000
+ 218 -13.34392 1.00000 -13.34392 1.00000
+ 219 -13.32190 1.00000 -13.32190 1.00000
+ 220 -13.30656 1.00000 -13.30656 1.00000
+ 221 -13.30318 1.00000 -13.30318 1.00000
+ 222 -13.28689 1.00000 -13.28689 1.00000
+ 223 -13.28491 1.00000 -13.28491 1.00000
+ 224 -13.23556 1.00000 -13.23556 1.00000
+ 225 -13.23190 1.00000 -13.23190 1.00000
+ 226 -13.21755 1.00000 -13.21755 1.00000
+ 227 -13.20949 1.00000 -13.20949 1.00000
+ 228 -13.20589 1.00000 -13.20589 1.00000
+ 229 -13.19358 1.00000 -13.19358 1.00000
+ 230 -13.19090 1.00000 -13.19090 1.00000
+ 231 -13.17474 1.00000 -13.17474 1.00000
+ 232 -13.15609 1.00000 -13.15609 1.00000
+ 233 -13.14697 1.00000 -13.14697 1.00000
+ 234 -13.13131 1.00000 -13.13131 1.00000
+ 235 -13.12326 1.00000 -13.12326 1.00000
+ 236 -13.11525 1.00000 -13.11525 1.00000
+ 237 -13.10970 1.00000 -13.10970 1.00000
+ 238 -13.10795 1.00000 -13.10795 1.00000
+ 239 -13.07087 1.00000 -13.07087 1.00000
+ 240 -13.05259 1.00000 -13.05259 1.00000
+ 241 -13.04406 1.00000 -13.04406 1.00000
+ 242 -12.99289 1.00000 -12.99289 1.00000
+ 243 0.42579 1.00000 0.42579 1.00000
+ 244 0.44197 1.00000 0.44197 1.00000
+ 245 0.44815 1.00000 0.44815 1.00000
+ 246 0.51833 1.00000 0.51833 1.00000
+ 247 0.92636 1.00000 0.92636 1.00000
+ 248 0.93620 1.00000 0.93620 1.00000
+ 249 0.94051 1.00000 0.94051 1.00000
+ 250 0.95882 1.00000 0.95882 1.00000
+ 251 1.24187 1.00000 1.24187 1.00000
+ 252 1.27711 1.00000 1.27711 1.00000
+ 253 1.35514 1.00000 1.35514 1.00000
+ 254 1.40309 1.00000 1.40309 1.00000
+ 255 1.41411 1.00000 1.41411 1.00000
+ 256 1.46580 1.00000 1.46580 1.00000
+ 257 1.49201 1.00000 1.49201 1.00000
+ 258 1.50545 1.00000 1.50545 1.00000
+ 259 1.54067 1.00000 1.54067 1.00000
+ 260 1.57253 1.00000 1.57253 1.00000
+ 261 1.57765 1.00000 1.57765 1.00000
+ 262 1.60811 1.00000 1.60811 1.00000
+ 263 1.61423 1.00000 1.61423 1.00000
+ 264 1.64176 1.00000 1.64176 1.00000
+ 265 1.64650 1.00000 1.64650 1.00000
+ 266 1.65463 1.00000 1.65463 1.00000
+ 267 1.65667 1.00000 1.65667 1.00000
+ 268 1.69773 1.00000 1.69773 1.00000
+ 269 1.73715 1.00000 1.73715 1.00000
+ 270 1.76974 1.00000 1.76974 1.00000
+ 271 1.81244 1.00000 1.81244 1.00000
+ 272 1.83552 1.00000 1.83552 1.00000
+ 273 1.84294 1.00000 1.84294 1.00000
+ 274 1.86034 1.00000 1.86034 1.00000
+ 275 1.87767 1.00000 1.87767 1.00000
+ 276 1.99799 1.00000 1.99799 1.00000
+ 277 2.07457 1.00000 2.07457 1.00000
+ 278 2.10487 1.00000 2.10487 1.00000
+ 279 2.14076 1.00000 2.14076 1.00000
+ 280 2.17951 1.00000 2.17951 1.00000
+ 281 2.18755 1.00000 2.18755 1.00000
+ 282 2.25594 1.00000 2.25594 1.00000
+ 283 2.28188 1.00000 2.28188 1.00000
+ 284 2.39451 1.00000 2.39451 1.00000
+ 285 2.43083 1.00000 2.43083 1.00000
+ 286 2.48082 1.00000 2.48082 1.00000
+ 287 2.50867 1.00000 2.50867 1.00000
+ 288 2.51047 1.00000 2.51047 1.00000
+ 289 2.54796 1.00000 2.54796 1.00000
+ 290 2.56822 1.00000 2.56822 1.00000
+ 291 2.59292 1.00000 2.59292 1.00000
+ 292 2.66740 1.00000 2.66740 1.00000
+ 293 2.72386 1.00000 2.72386 1.00000
+ 294 2.72389 1.00000 2.72389 1.00000
+ 295 2.79568 1.00000 2.79568 1.00000
+ 296 2.82321 1.00000 2.82321 1.00000
+ 297 2.85436 1.00000 2.85436 1.00000
+ 298 2.89221 1.00000 2.89221 1.00000
+ 299 2.98877 1.00000 2.98877 1.00000
+ 300 3.02771 1.00000 3.02771 1.00000
+ 301 3.04342 1.00000 3.04342 1.00000
+ 302 3.17211 1.00000 3.17211 1.00000
+ 303 3.24347 1.00000 3.24347 1.00000
+ 304 3.26247 1.00000 3.26247 1.00000
+ 305 3.37150 1.00000 3.37150 1.00000
+ 306 3.38907 1.00000 3.38907 1.00000
+ 307 3.43999 1.00000 3.43999 1.00000
+ 308 3.44001 1.00000 3.44001 1.00000
+ 309 3.51377 1.00000 3.51377 1.00000
+ 310 3.60494 1.00000 3.60494 1.00000
+ 311 3.63430 1.00000 3.63430 1.00000
+ 312 3.67807 1.00000 3.67807 1.00000
+ 313 3.73409 1.00000 3.73409 1.00000
+ 314 3.99317 1.00000 3.99317 1.00000
+ 315 4.02821 1.00000 4.02821 1.00000
+ 316 4.06366 1.00000 4.06366 1.00000
+ 317 4.11829 1.00000 4.11829 1.00000
+ 318 4.12341 1.00000 4.12341 1.00000
+ 319 4.12663 1.00000 4.12663 1.00000
+ 320 4.14695 1.00000 4.14695 1.00000
+ 321 4.14754 1.00000 4.14754 1.00000
+ 322 4.17087 1.00000 4.17087 1.00000
+ 323 4.18715 1.00000 4.18715 1.00000
+ 324 4.22499 1.00000 4.22499 1.00000
+ 325 4.23847 1.00000 4.23847 1.00000
+ 326 4.24960 1.00000 4.24960 1.00000
+ 327 4.26320 1.00000 4.26320 1.00000
+ 328 4.31617 1.00000 4.31617 1.00000
+ 329 4.35031 1.00000 4.35031 1.00000
+ 330 4.35691 1.00000 4.35691 1.00000
+ 331 4.36060 1.00000 4.36060 1.00000
+ 332 4.38743 1.00000 4.38743 1.00000
+ 333 4.39655 1.00000 4.39655 1.00000
+ 334 4.40936 1.00000 4.40936 1.00000
+ 335 4.41189 1.00000 4.41189 1.00000
+ 336 4.41848 1.00000 4.41848 1.00000
+ 337 4.45297 1.00000 4.45297 1.00000
+ 338 4.45474 1.00000 4.45474 1.00000
+ 339 4.45485 1.00000 4.45485 1.00000
+ 340 4.48506 1.00000 4.48506 1.00000
+ 341 4.48931 1.00000 4.48931 1.00000
+ 342 4.50184 1.00000 4.50184 1.00000
+ 343 4.52766 1.00000 4.52766 1.00000
+ 344 4.53991 1.00000 4.53991 1.00000
+ 345 4.56560 1.00000 4.56560 1.00000
+ 346 4.56643 1.00000 4.56643 1.00000
+ 347 4.57623 1.00000 4.57623 1.00000
+ 348 4.62195 1.00000 4.62195 1.00000
+ 349 4.64085 1.00000 4.64085 1.00000
+ 350 4.66582 1.00000 4.66582 1.00000
+ 351 4.67001 1.00000 4.67001 1.00000
+ 352 4.68883 1.00000 4.68883 1.00000
+ 353 4.73401 1.00000 4.73401 1.00000
+ 354 4.73591 1.00000 4.73591 1.00000
+ 355 4.74813 1.00000 4.74813 1.00000
+ 356 4.74970 1.00000 4.74970 1.00000
+ 357 4.76794 1.00000 4.76794 1.00000
+ 358 4.77758 1.00000 4.77758 1.00000
+ 359 4.79122 1.00000 4.79122 1.00000
+ 360 4.83302 1.00000 4.83302 1.00000
+ 361 4.84763 1.00000 4.84763 1.00000
+ 362 4.85622 1.00000 4.85622 1.00000
+ 363 4.91018 1.00000 4.91018 1.00000
+ 364 4.97270 1.00000 4.97270 1.00000
+ 365 4.98107 1.00000 4.98107 1.00000
+ 366 4.98933 1.00000 4.98933 1.00000
+ 367 4.99852 1.00000 4.99852 1.00000
+ 368 5.01269 1.00000 5.01269 1.00000
+ 369 5.01426 1.00000 5.01426 1.00000
+ 370 5.06349 1.00000 5.06349 1.00000
+ 371 5.07467 1.00000 5.07467 1.00000
+ 372 5.10378 1.00000 5.10378 1.00000
+ 373 5.18934 1.00000 5.18934 1.00000
+ 374 5.19237 1.00000 5.19237 1.00000
+ 375 5.22415 1.00000 5.22415 1.00000
+ 376 5.24569 1.00000 5.24569 1.00000
+ 377 5.29812 1.00000 5.29812 1.00000
+ 378 5.30225 1.00000 5.30225 1.00000
+ 379 5.33408 1.00000 5.33408 1.00000
+ 380 5.43214 1.00000 5.43214 1.00000
+ 381 5.43406 1.00000 5.43406 1.00000
+ 382 5.45522 1.00000 5.45522 1.00000
+ 383 5.46594 1.00000 5.46594 1.00000
+ 384 6.87967 1.00000 6.87967 1.00000
+ 385 9.35037 0.49962 9.35037 0.49962
+ 386 10.14551 0.00035 10.14551 0.00035
+ 387 10.40656 0.00003 10.40656 0.00003
+ 388 10.55038 0.00001 10.55038 0.00001
+ 389 11.80259 0.00000 11.80259 0.00000
+ 390 12.03239 0.00000 12.03239 0.00000
+ 391 12.29377 0.00000 12.29377 0.00000
+ 392 12.41228 0.00000 12.41228 0.00000
+ 393 12.41714 0.00000 12.41714 0.00000
+ 394 12.51260 0.00000 12.51260 0.00000
+ 395 12.62695 0.00000 12.62695 0.00000
+ 396 12.66275 0.00000 12.66275 0.00000
+ 397 12.66719 0.00000 12.66719 0.00000
+ 398 12.83341 0.00000 12.83341 0.00000
+ 399 12.99210 0.00000 12.99210 0.00000
+ 400 13.04074 0.00000 13.04074 0.00000
+ 401 13.24612 0.00000 13.24612 0.00000
+ 402 13.24796 0.00000 13.24796 0.00000
+ 403 13.50479 0.00000 13.50479 0.00000
+ 404 13.68261 0.00000 13.68261 0.00000
+ 405 13.70164 0.00000 13.70164 0.00000
+ 406 13.93211 0.00000 13.93211 0.00000
+ 407 14.00588 0.00000 14.00588 0.00000
+ 408 14.03278 0.00000 14.03278 0.00000
+ 409 14.05158 0.00000 14.05158 0.00000
+ 410 14.11907 0.00000 14.11907 0.00000
+ 411 14.12712 0.00000 14.12712 0.00000
+ 412 14.14363 0.00000 14.14363 0.00000
+ 413 14.35548 0.00000 14.35548 0.00000
+ 414 14.42661 0.00000 14.42661 0.00000
+ 415 14.52592 0.00000 14.52592 0.00000
+ 416 14.69213 0.00000 14.69213 0.00000
+ 417 14.70859 0.00000 14.70859 0.00000
+ 418 14.81076 0.00000 14.81076 0.00000
+ 419 14.86536 0.00000 14.86536 0.00000
+ 420 14.90700 0.00000 14.90700 0.00000
+ 421 14.97771 0.00000 14.97771 0.00000
+ 422 15.00310 0.00000 15.00310 0.00000
+ 423 15.12433 0.00000 15.12433 0.00000
+ 424 15.24469 0.00000 15.24469 0.00000
+ 425 15.31893 0.00000 15.31893 0.00000
+ 426 15.37573 0.00000 15.37573 0.00000
+ 427 15.45480 0.00000 15.45480 0.00000
+ 428 15.45940 0.00000 15.45940 0.00000
+ 429 15.47148 0.00000 15.47148 0.00000
+ 430 15.53369 0.00000 15.53369 0.00000
+ 431 15.55091 0.00000 15.55091 0.00000
+ 432 15.61905 0.00000 15.61905 0.00000
+ 433 15.66278 0.00000 15.66278 0.00000
+ 434 15.71759 0.00000 15.71759 0.00000
+ 435 15.82497 0.00000 15.82497 0.00000
+ 436 15.89508 0.00000 15.89508 0.00000
+ 437 15.93655 0.00000 15.93655 0.00000
+ 438 16.23629 0.00000 16.23629 0.00000
+ 439 16.26975 0.00000 16.26975 0.00000
+ 440 16.32994 0.00000 16.32994 0.00000
+ 441 16.34632 0.00000 16.34632 0.00000
+ 442 16.37891 0.00000 16.37891 0.00000
+ 443 16.47735 0.00000 16.47735 0.00000
+ 444 16.48188 0.00000 16.48188 0.00000
+ 445 16.50891 0.00000 16.50891 0.00000
+ 446 16.55223 0.00000 16.55223 0.00000
+ 447 16.57321 0.00000 16.57321 0.00000
+ 448 16.62598 0.00000 16.62598 0.00000
+ 449 16.72819 0.00000 16.72819 0.00000
+ 450 16.73181 0.00000 16.73181 0.00000
+ 451 16.76589 0.00000 16.76589 0.00000
+ 452 16.86400 0.00000 16.86400 0.00000
+ 453 16.96169 0.00000 16.96169 0.00000
+ 454 16.96695 0.00000 16.96695 0.00000
+ 455 16.99705 0.00000 16.99705 0.00000
+ 456 17.05933 0.00000 17.05933 0.00000
+ 457 17.08378 0.00000 17.08378 0.00000
+ 458 17.14186 0.00000 17.14186 0.00000
+ 459 17.15542 0.00000 17.15542 0.00000
+ 460 17.16322 0.00000 17.16322 0.00000
+ 461 17.17917 0.00000 17.17917 0.00000
+ 462 17.25780 0.00000 17.25780 0.00000
+ 463 17.28983 0.00000 17.28983 0.00000
+ 464 17.31292 0.00000 17.31292 0.00000
+ 465 17.36655 0.00000 17.36655 0.00000
+ 466 17.48973 0.00000 17.48593 0.00000
+
+Fermi level: 9.35022
+
+Gap: 2.471 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00401 -0.02451 -0.00541
+ 1 Mg 0.01453 0.00262 -0.00659
+ 2 Mg 0.00850 0.00523 -0.02985
+ 3 Mg 0.02617 -0.00607 -0.02420
+ 4 Mg -0.01453 -0.00262 0.00659
+ 5 Mg 0.01592 -0.00357 -0.01722
+ 6 Mg -0.00401 0.02451 0.00541
+ 7 Mg 0.00459 0.00328 -0.00883
+ 8 Mg 0.02131 0.00986 -0.00333
+ 9 Mg -0.02617 0.00607 0.02420
+ 10 Mg 0.03091 0.00211 -0.01981
+ 11 Mg -0.00850 -0.00523 0.02985
+ 12 Mg 0.01732 0.01925 -0.00374
+ 13 Mg 0.03239 0.00859 -0.01514
+ 14 Mg 0.00759 -0.01991 0.00765
+ 15 Mg 0.00023 0.02602 0.00094
+ 16 Mg 0.01044 -0.00074 0.00053
+ 17 Mg 0.00027 0.02523 0.00305
+ 18 Mg 0.00508 0.00821 0.01171
+ 19 Mg 0.00593 -0.02498 -0.00434
+ 20 Mg 0.01044 0.03000 0.02809
+ 21 Mg 0.03782 0.00972 0.00085
+ 22 Mg 0.01664 -0.01351 -0.01500
+ 23 Mg 0.03030 0.00133 0.00843
+ 24 Mg 0.00967 0.01317 0.02154
+ 25 Mg 0.02067 0.00017 -0.03314
+ 26 Mg 0.01339 0.00210 -0.00882
+ 27 Mg -0.00593 0.02498 0.00434
+ 28 Mg -0.00508 -0.00821 -0.01171
+ 29 Mg -0.01044 0.00074 -0.00053
+ 30 Mg -0.00023 -0.02602 -0.00094
+ 31 Mg -0.00759 0.01991 -0.00765
+ 32 Mg 0.03159 0.01584 -0.00768
+ 33 Mg -0.02067 -0.00017 0.03314
+ 34 Mg -0.00967 -0.01317 -0.02154
+ 35 Mg -0.01664 0.01351 0.01500
+ 36 Mg -0.03782 -0.00972 -0.00085
+ 37 Mg -0.01044 -0.03000 -0.02809
+ 38 Mg -0.02131 -0.00986 0.00333
+ 39 Mg -0.00459 -0.00328 0.00883
+ 40 Mg -0.01339 -0.00210 0.00882
+ 41 Mg -0.01592 0.00357 0.01722
+ 42 Mg -0.03239 -0.00859 0.01514
+ 43 Mg -0.01732 -0.01925 0.00374
+ 44 Mg -0.03159 -0.01584 0.00768
+ 45 Mg -0.03091 -0.00211 0.01981
+ 46 Mg -0.00027 -0.02523 -0.00305
+ 47 Mg -0.03030 -0.00133 -0.00843
+ 48 Mg -0.00000 0.00000 0.00000
+ 49 O -0.00512 0.02418 -0.06302
+ 50 O -0.05220 -0.00847 -0.00641
+ 51 O -0.01065 0.00812 -0.02674
+ 52 O 0.01519 0.01067 -0.05587
+ 53 O -0.04945 -0.00836 0.02730
+ 54 O -0.00000 0.00000 0.00000
+ 55 O 0.01173 -0.03127 0.03440
+ 56 O -0.01519 -0.01067 0.05587
+ 57 O 0.01353 0.04430 -0.00379
+ 58 O 0.04098 0.00693 -0.02262
+ 59 O -0.00000 0.00000 0.00000
+ 60 O -0.03055 0.02809 -0.02401
+ 61 O 0.05220 0.00847 0.00641
+ 62 O 0.02114 -0.03844 -0.01534
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.00512 -0.02418 0.06302
+ 65 O 0.11071 0.01871 -0.06112
+ 66 O 0.03055 -0.02809 0.02401
+ 67 O 0.00982 0.01235 0.02157
+ 68 O -0.02268 0.03351 -0.00310
+ 69 O 0.01065 -0.00812 0.02674
+ 70 O -0.03673 -0.00621 0.02027
+ 71 O -0.01173 0.03127 -0.03440
+ 72 O 0.01064 -0.05322 0.00298
+ 73 O -0.00027 -0.03739 0.01578
+ 74 O 0.04945 0.00836 -0.02730
+ 75 O 0.05576 -0.01562 0.03507
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O 0.05656 0.00146 0.01626
+ 78 O 0.00027 0.03739 -0.01578
+ 79 O -0.01064 0.05322 -0.00298
+ 80 O -0.04098 -0.00693 0.02262
+ 81 O 0.01887 -0.00673 0.02220
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.02294 -0.00423 0.04789
+ 84 O 0.02268 -0.03351 0.00310
+ 85 O -0.00982 -0.01235 -0.02156
+ 86 O 0.00000 0.00000 -0.00000
+ 87 O -0.11071 -0.01871 0.06112
+ 88 O 0.02294 0.00423 -0.04789
+ 89 O -0.02114 0.03844 0.01534
+ 90 O 0.00000 0.00000 0.00000
+ 91 O 0.03673 0.00621 -0.02027
+ 92 O -0.05656 -0.00146 -0.01626
+ 93 O -0.01353 -0.04430 0.00379
+ 94 O -0.05576 0.01562 -0.03507
+ 95 O -0.01887 0.00673 -0.02220
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO O OMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMgMO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.267586 0.128504 7.761053 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.558978 -2.170147 7.093518 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.183577 5.254506 7.773203 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406266 2.910679 7.050719 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.840252 0.136524 7.850499 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.639176 0.589809 6.331218 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.548861 -2.162128 7.182964 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.011684 -1.724596 5.714046 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.475340 -1.285289 4.242442 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.031185 5.223813 7.893298 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.599933 5.660265 6.436726 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.746126 2.879986 7.170815 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.816704 3.356342 5.678632 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.836134 3.771312 4.271033 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.472049 0.529473 6.451464 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.905770 0.973177 4.995276 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.725652 1.434882 3.534387 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.221828 -1.710314 5.707346 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.585872 -1.323705 4.278806 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000599 -0.819973 2.806592 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.581950 5.678016 6.415531 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.105536 6.222858 5.277395 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.540992 6.534737 3.528398 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.334726 3.317540 5.741772 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.866871 3.543527 4.466670 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.126358 4.027548 2.756081 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.046090 1.016471 4.976604 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.436851 1.401008 3.597987 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.851578 1.904741 2.125773 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.163102 -0.853847 2.870192 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.531681 -0.392142 1.409303 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.034599 0.051563 -0.046885 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.227386 6.112674 4.990291 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845084 6.721603 3.648498 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.148145 7.205625 1.937909 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.259718 4.214414 2.876181 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.824261 4.526294 1.127184 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.863225 5.071135 -0.010953 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.912791 1.866325 2.162137 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.425767 2.305631 0.690533 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.703713 -0.435435 1.427975 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.076626 -0.008774 0.073361 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.194943 6.977839 2.133546 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.535429 7.392809 0.725947 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.803691 4.636477 1.414288 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.318658 5.088886 -0.032147 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.527974 2.291349 0.697233 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.696351 7.431612 0.662807 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.312789 -0.195838 4.655832 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.481272 7.772047 3.935526 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.444218 4.945718 4.667368 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.086915 2.611343 3.960120 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.767183 -0.129678 4.574641 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.812619 7.673715 3.873989 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.944162 8.137808 2.444459 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.225077 8.523027 1.128355 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.609017 4.957343 4.564964 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.050090 2.656028 3.900372 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.549805 2.977104 2.469053 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.057878 3.504713 1.100372 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.875338 0.776873 1.748747 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.766998 1.143831 0.415378 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.668636 8.093123 2.504207 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.948727 8.702635 0.946082 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.671805 6.400942 8.161492 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.725493 5.803433 1.737211 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.003510 6.244095 0.362451 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.531344 3.075437 2.530590 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.010884 3.494982 1.050400 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.575381 1.289386 8.233162 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.204634 0.710713 1.829937 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.688796 1.210290 0.333210 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.511188 6.370531 8.216361 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.299520 6.845107 6.710855 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.729609 7.254169 5.354178 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.327742 5.791808 1.839615 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.829855 6.235365 0.326525 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.485166 1.280885 8.008884 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.203097 1.733551 6.782526 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.667452 2.046516 5.458497 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.329547 -0.562796 5.989200 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.952285 6.853608 6.935134 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.339153 7.244439 5.304207 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.284784 4.505056 6.042128 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.073737 1.763961 6.727657 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.506351 2.226124 5.276224 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.748655 -0.629255 6.071369 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.888871 4.513786 6.078054 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:14:50 69.428508 -4.60 +0.0000
+iter: 2 18:14:55 69.428477 -5.61 -4.22c +0.0000
+iter: 3 18:14:59 69.428472c -6.56 -4.22c +0.0000
+iter: 4 18:15:04 69.428515c -6.64 -4.21c +0.0000
+iter: 5 18:15:08 69.428515c -7.86c -4.55c +0.0000
+
+Converged after 5 iterations.
+
+Dipole moment: (-1.225443, -6.486864, -4.205983) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1194.947317
+Potential: +1762.598217
+External: +0.000000
+XC: -507.804534
+Entropy (-ST): -0.139361
+Local: +9.651830
+SIC: +0.000000
+--------------------------
+Free energy: +69.358835
+Extrapolated: +69.428515
+
+Spin contamination: 0.000008 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.74297 1.00000 -68.74297 1.00000
+ 1 -67.28018 1.00000 -67.28018 1.00000
+ 2 -67.28012 1.00000 -67.28012 1.00000
+ 3 -67.27978 1.00000 -67.27978 1.00000
+ 4 -67.27921 1.00000 -67.27921 1.00000
+ 5 -67.24418 1.00000 -67.24418 1.00000
+ 6 -67.24396 1.00000 -67.24396 1.00000
+ 7 -66.80807 1.00000 -66.80807 1.00000
+ 8 -66.80721 1.00000 -66.80721 1.00000
+ 9 -66.80672 1.00000 -66.80672 1.00000
+ 10 -66.80639 1.00000 -66.80639 1.00000
+ 11 -66.72715 1.00000 -66.72715 1.00000
+ 12 -66.72645 1.00000 -66.72645 1.00000
+ 13 -66.72598 1.00000 -66.72598 1.00000
+ 14 -66.72594 1.00000 -66.72594 1.00000
+ 15 -66.72193 1.00000 -66.72193 1.00000
+ 16 -66.72177 1.00000 -66.72177 1.00000
+ 17 -66.71948 1.00000 -66.71948 1.00000
+ 18 -66.71905 1.00000 -66.71905 1.00000
+ 19 -66.70971 1.00000 -66.70971 1.00000
+ 20 -66.70939 1.00000 -66.70939 1.00000
+ 21 -66.70888 1.00000 -66.70888 1.00000
+ 22 -66.70885 1.00000 -66.70885 1.00000
+ 23 -66.67217 1.00000 -66.67217 1.00000
+ 24 -66.67063 1.00000 -66.67063 1.00000
+ 25 -66.67013 1.00000 -66.67013 1.00000
+ 26 -66.66985 1.00000 -66.66985 1.00000
+ 27 -66.66909 1.00000 -66.66909 1.00000
+ 28 -66.66890 1.00000 -66.66890 1.00000
+ 29 -66.66755 1.00000 -66.66755 1.00000
+ 30 -66.66693 1.00000 -66.66693 1.00000
+ 31 -66.66239 1.00000 -66.66239 1.00000
+ 32 -66.66219 1.00000 -66.66219 1.00000
+ 33 -66.66168 1.00000 -66.66168 1.00000
+ 34 -66.66162 1.00000 -66.66162 1.00000
+ 35 -66.60008 1.00000 -66.60008 1.00000
+ 36 -66.59958 1.00000 -66.59958 1.00000
+ 37 -66.59929 1.00000 -66.59929 1.00000
+ 38 -66.59922 1.00000 -66.59922 1.00000
+ 39 -66.57237 1.00000 -66.57237 1.00000
+ 40 -66.57213 1.00000 -66.57213 1.00000
+ 41 -66.54864 1.00000 -66.54864 1.00000
+ 42 -66.54843 1.00000 -66.54843 1.00000
+ 43 -66.46158 1.00000 -66.46158 1.00000
+ 44 -66.46095 1.00000 -66.46095 1.00000
+ 45 -66.45936 1.00000 -66.45936 1.00000
+ 46 -66.45935 1.00000 -66.45935 1.00000
+ 47 -66.44386 1.00000 -66.44386 1.00000
+ 48 -66.44383 1.00000 -66.44383 1.00000
+ 49 -35.49809 1.00000 -35.49809 1.00000
+ 50 -35.49019 1.00000 -35.49019 1.00000
+ 51 -35.48695 1.00000 -35.48695 1.00000
+ 52 -34.07676 1.00000 -34.07676 1.00000
+ 53 -34.07339 1.00000 -34.07339 1.00000
+ 54 -34.06893 1.00000 -34.06893 1.00000
+ 55 -34.06854 1.00000 -34.06854 1.00000
+ 56 -34.04186 1.00000 -34.04186 1.00000
+ 57 -34.03574 1.00000 -34.03574 1.00000
+ 58 -33.99347 1.00000 -33.99347 1.00000
+ 59 -33.99309 1.00000 -33.99309 1.00000
+ 60 -33.99269 1.00000 -33.99269 1.00000
+ 61 -33.99211 1.00000 -33.99211 1.00000
+ 62 -33.98749 1.00000 -33.98749 1.00000
+ 63 -33.98408 1.00000 -33.98408 1.00000
+ 64 -33.98387 1.00000 -33.98387 1.00000
+ 65 -33.98057 1.00000 -33.98057 1.00000
+ 66 -33.95713 1.00000 -33.95713 1.00000
+ 67 -33.95688 1.00000 -33.95688 1.00000
+ 68 -33.94596 1.00000 -33.94596 1.00000
+ 69 -33.94589 1.00000 -33.94589 1.00000
+ 70 -33.56828 1.00000 -33.56828 1.00000
+ 71 -33.56620 1.00000 -33.56620 1.00000
+ 72 -33.56293 1.00000 -33.56293 1.00000
+ 73 -33.56166 1.00000 -33.56166 1.00000
+ 74 -33.55840 1.00000 -33.55840 1.00000
+ 75 -33.55439 1.00000 -33.55439 1.00000
+ 76 -33.53827 1.00000 -33.53827 1.00000
+ 77 -33.53810 1.00000 -33.53810 1.00000
+ 78 -33.53768 1.00000 -33.53768 1.00000
+ 79 -33.53163 1.00000 -33.53163 1.00000
+ 80 -33.53140 1.00000 -33.53140 1.00000
+ 81 -33.53021 1.00000 -33.53021 1.00000
+ 82 -33.51129 1.00000 -33.51129 1.00000
+ 83 -33.50849 1.00000 -33.50849 1.00000
+ 84 -33.49502 1.00000 -33.49502 1.00000
+ 85 -33.49378 1.00000 -33.49378 1.00000
+ 86 -33.49335 1.00000 -33.49335 1.00000
+ 87 -33.49096 1.00000 -33.49096 1.00000
+ 88 -33.47500 1.00000 -33.47500 1.00000
+ 89 -33.47272 1.00000 -33.47272 1.00000
+ 90 -33.46947 1.00000 -33.46947 1.00000
+ 91 -33.46906 1.00000 -33.46906 1.00000
+ 92 -33.46852 1.00000 -33.46852 1.00000
+ 93 -33.46529 1.00000 -33.46529 1.00000
+ 94 -33.46331 1.00000 -33.46331 1.00000
+ 95 -33.46278 1.00000 -33.46278 1.00000
+ 96 -33.46243 1.00000 -33.46243 1.00000
+ 97 -33.46242 1.00000 -33.46242 1.00000
+ 98 -33.46200 1.00000 -33.46200 1.00000
+ 99 -33.46023 1.00000 -33.46023 1.00000
+ 100 -33.45925 1.00000 -33.45925 1.00000
+ 101 -33.45776 1.00000 -33.45776 1.00000
+ 102 -33.45661 1.00000 -33.45661 1.00000
+ 103 -33.45641 1.00000 -33.45641 1.00000
+ 104 -33.45161 1.00000 -33.45161 1.00000
+ 105 -33.45051 1.00000 -33.45051 1.00000
+ 106 -33.44859 1.00000 -33.44859 1.00000
+ 107 -33.44814 1.00000 -33.44814 1.00000
+ 108 -33.44697 1.00000 -33.44697 1.00000
+ 109 -33.44661 1.00000 -33.44661 1.00000
+ 110 -33.44425 1.00000 -33.44425 1.00000
+ 111 -33.44321 1.00000 -33.44321 1.00000
+ 112 -33.43775 1.00000 -33.43775 1.00000
+ 113 -33.43484 1.00000 -33.43484 1.00000
+ 114 -33.43326 1.00000 -33.43326 1.00000
+ 115 -33.43106 1.00000 -33.43106 1.00000
+ 116 -33.42991 1.00000 -33.42991 1.00000
+ 117 -33.42766 1.00000 -33.42766 1.00000
+ 118 -33.42728 1.00000 -33.42728 1.00000
+ 119 -33.42675 1.00000 -33.42675 1.00000
+ 120 -33.42615 1.00000 -33.42615 1.00000
+ 121 -33.42218 1.00000 -33.42218 1.00000
+ 122 -33.42063 1.00000 -33.42063 1.00000
+ 123 -33.42008 1.00000 -33.42008 1.00000
+ 124 -33.41801 1.00000 -33.41801 1.00000
+ 125 -33.41718 1.00000 -33.41718 1.00000
+ 126 -33.41709 1.00000 -33.41709 1.00000
+ 127 -33.41502 1.00000 -33.41502 1.00000
+ 128 -33.41207 1.00000 -33.41207 1.00000
+ 129 -33.40996 1.00000 -33.40996 1.00000
+ 130 -33.40928 1.00000 -33.40928 1.00000
+ 131 -33.40714 1.00000 -33.40714 1.00000
+ 132 -33.40270 1.00000 -33.40270 1.00000
+ 133 -33.40186 1.00000 -33.40186 1.00000
+ 134 -33.40124 1.00000 -33.40124 1.00000
+ 135 -33.39884 1.00000 -33.39884 1.00000
+ 136 -33.39872 1.00000 -33.39872 1.00000
+ 137 -33.39713 1.00000 -33.39713 1.00000
+ 138 -33.39621 1.00000 -33.39621 1.00000
+ 139 -33.39613 1.00000 -33.39613 1.00000
+ 140 -33.39497 1.00000 -33.39497 1.00000
+ 141 -33.39466 1.00000 -33.39466 1.00000
+ 142 -33.39316 1.00000 -33.39316 1.00000
+ 143 -33.39247 1.00000 -33.39247 1.00000
+ 144 -33.39184 1.00000 -33.39184 1.00000
+ 145 -33.38998 1.00000 -33.38998 1.00000
+ 146 -33.38674 1.00000 -33.38674 1.00000
+ 147 -33.38457 1.00000 -33.38457 1.00000
+ 148 -33.37922 1.00000 -33.37922 1.00000
+ 149 -33.37692 1.00000 -33.37692 1.00000
+ 150 -33.37555 1.00000 -33.37555 1.00000
+ 151 -33.37239 1.00000 -33.37239 1.00000
+ 152 -33.36778 1.00000 -33.36778 1.00000
+ 153 -33.36268 1.00000 -33.36268 1.00000
+ 154 -33.33859 1.00000 -33.33859 1.00000
+ 155 -33.33823 1.00000 -33.33823 1.00000
+ 156 -33.33793 1.00000 -33.33793 1.00000
+ 157 -33.33701 1.00000 -33.33701 1.00000
+ 158 -33.33476 1.00000 -33.33476 1.00000
+ 159 -33.33437 1.00000 -33.33437 1.00000
+ 160 -33.33373 1.00000 -33.33373 1.00000
+ 161 -33.33365 1.00000 -33.33365 1.00000
+ 162 -33.32856 1.00000 -33.32856 1.00000
+ 163 -33.32793 1.00000 -33.32793 1.00000
+ 164 -33.32777 1.00000 -33.32777 1.00000
+ 165 -33.32726 1.00000 -33.32726 1.00000
+ 166 -33.31181 1.00000 -33.31181 1.00000
+ 167 -33.31091 1.00000 -33.31091 1.00000
+ 168 -33.31057 1.00000 -33.31057 1.00000
+ 169 -33.31046 1.00000 -33.31046 1.00000
+ 170 -33.29674 1.00000 -33.29674 1.00000
+ 171 -33.29506 1.00000 -33.29506 1.00000
+ 172 -33.29090 1.00000 -33.29090 1.00000
+ 173 -33.28996 1.00000 -33.28996 1.00000
+ 174 -33.28220 1.00000 -33.28220 1.00000
+ 175 -33.28084 1.00000 -33.28084 1.00000
+ 176 -33.27826 1.00000 -33.27826 1.00000
+ 177 -33.27771 1.00000 -33.27771 1.00000
+ 178 -33.21067 1.00000 -33.21067 1.00000
+ 179 -33.20900 1.00000 -33.20900 1.00000
+ 180 -33.20177 1.00000 -33.20177 1.00000
+ 181 -33.20137 1.00000 -33.20137 1.00000
+ 182 -33.20046 1.00000 -33.20046 1.00000
+ 183 -33.20025 1.00000 -33.20025 1.00000
+ 184 -33.19176 1.00000 -33.19176 1.00000
+ 185 -33.19086 1.00000 -33.19086 1.00000
+ 186 -33.19028 1.00000 -33.19028 1.00000
+ 187 -33.18979 1.00000 -33.18979 1.00000
+ 188 -33.18275 1.00000 -33.18275 1.00000
+ 189 -33.18248 1.00000 -33.18248 1.00000
+ 190 -33.18227 1.00000 -33.18227 1.00000
+ 191 -33.18218 1.00000 -33.18218 1.00000
+ 192 -33.17975 1.00000 -33.17975 1.00000
+ 193 -33.17966 1.00000 -33.17966 1.00000
+ 194 -33.17198 1.00000 -33.17198 1.00000
+ 195 -33.17108 1.00000 -33.17108 1.00000
+ 196 -14.35685 1.00000 -14.35685 1.00000
+ 197 -13.92826 1.00000 -13.92826 1.00000
+ 198 -13.87247 1.00000 -13.87247 1.00000
+ 199 -13.86110 1.00000 -13.86110 1.00000
+ 200 -13.85178 1.00000 -13.85178 1.00000
+ 201 -13.84177 1.00000 -13.84177 1.00000
+ 202 -13.82145 1.00000 -13.82145 1.00000
+ 203 -13.75657 1.00000 -13.75657 1.00000
+ 204 -13.74110 1.00000 -13.74110 1.00000
+ 205 -13.72254 1.00000 -13.72254 1.00000
+ 206 -13.67588 1.00000 -13.67588 1.00000
+ 207 -13.67178 1.00000 -13.67178 1.00000
+ 208 -13.59095 1.00000 -13.59095 1.00000
+ 209 -13.58176 1.00000 -13.58176 1.00000
+ 210 -13.53810 1.00000 -13.53810 1.00000
+ 211 -13.51885 1.00000 -13.51885 1.00000
+ 212 -13.49783 1.00000 -13.49783 1.00000
+ 213 -13.45314 1.00000 -13.45314 1.00000
+ 214 -13.39945 1.00000 -13.39945 1.00000
+ 215 -13.37016 1.00000 -13.37016 1.00000
+ 216 -13.35735 1.00000 -13.35735 1.00000
+ 217 -13.34590 1.00000 -13.34590 1.00000
+ 218 -13.34450 1.00000 -13.34450 1.00000
+ 219 -13.32282 1.00000 -13.32282 1.00000
+ 220 -13.30653 1.00000 -13.30653 1.00000
+ 221 -13.30367 1.00000 -13.30367 1.00000
+ 222 -13.28757 1.00000 -13.28757 1.00000
+ 223 -13.28487 1.00000 -13.28487 1.00000
+ 224 -13.23524 1.00000 -13.23524 1.00000
+ 225 -13.23205 1.00000 -13.23205 1.00000
+ 226 -13.21748 1.00000 -13.21748 1.00000
+ 227 -13.20863 1.00000 -13.20863 1.00000
+ 228 -13.20597 1.00000 -13.20597 1.00000
+ 229 -13.19295 1.00000 -13.19295 1.00000
+ 230 -13.19072 1.00000 -13.19072 1.00000
+ 231 -13.17472 1.00000 -13.17472 1.00000
+ 232 -13.15580 1.00000 -13.15580 1.00000
+ 233 -13.14665 1.00000 -13.14665 1.00000
+ 234 -13.13088 1.00000 -13.13088 1.00000
+ 235 -13.12278 1.00000 -13.12278 1.00000
+ 236 -13.11452 1.00000 -13.11452 1.00000
+ 237 -13.10934 1.00000 -13.10934 1.00000
+ 238 -13.10777 1.00000 -13.10777 1.00000
+ 239 -13.07028 1.00000 -13.07028 1.00000
+ 240 -13.05117 1.00000 -13.05117 1.00000
+ 241 -13.04292 1.00000 -13.04292 1.00000
+ 242 -12.99164 1.00000 -12.99164 1.00000
+ 243 0.42562 1.00000 0.42562 1.00000
+ 244 0.44134 1.00000 0.44134 1.00000
+ 245 0.44809 1.00000 0.44809 1.00000
+ 246 0.51808 1.00000 0.51808 1.00000
+ 247 0.92586 1.00000 0.92586 1.00000
+ 248 0.93559 1.00000 0.93559 1.00000
+ 249 0.94025 1.00000 0.94025 1.00000
+ 250 0.95624 1.00000 0.95624 1.00000
+ 251 1.24129 1.00000 1.24129 1.00000
+ 252 1.27651 1.00000 1.27651 1.00000
+ 253 1.35623 1.00000 1.35623 1.00000
+ 254 1.40310 1.00000 1.40310 1.00000
+ 255 1.41531 1.00000 1.41531 1.00000
+ 256 1.46543 1.00000 1.46543 1.00000
+ 257 1.49129 1.00000 1.49129 1.00000
+ 258 1.50524 1.00000 1.50524 1.00000
+ 259 1.54068 1.00000 1.54068 1.00000
+ 260 1.57149 1.00000 1.57149 1.00000
+ 261 1.57862 1.00000 1.57862 1.00000
+ 262 1.60799 1.00000 1.60799 1.00000
+ 263 1.61366 1.00000 1.61366 1.00000
+ 264 1.64250 1.00000 1.64250 1.00000
+ 265 1.64660 1.00000 1.64660 1.00000
+ 266 1.65456 1.00000 1.65456 1.00000
+ 267 1.65590 1.00000 1.65590 1.00000
+ 268 1.69674 1.00000 1.69674 1.00000
+ 269 1.73730 1.00000 1.73730 1.00000
+ 270 1.76984 1.00000 1.76984 1.00000
+ 271 1.81227 1.00000 1.81227 1.00000
+ 272 1.83602 1.00000 1.83602 1.00000
+ 273 1.84146 1.00000 1.84146 1.00000
+ 274 1.86095 1.00000 1.86095 1.00000
+ 275 1.87806 1.00000 1.87806 1.00000
+ 276 1.99781 1.00000 1.99781 1.00000
+ 277 2.07475 1.00000 2.07475 1.00000
+ 278 2.10321 1.00000 2.10321 1.00000
+ 279 2.14060 1.00000 2.14060 1.00000
+ 280 2.18056 1.00000 2.18056 1.00000
+ 281 2.18641 1.00000 2.18641 1.00000
+ 282 2.25578 1.00000 2.25578 1.00000
+ 283 2.28290 1.00000 2.28290 1.00000
+ 284 2.39417 1.00000 2.39417 1.00000
+ 285 2.43072 1.00000 2.43072 1.00000
+ 286 2.48286 1.00000 2.48286 1.00000
+ 287 2.50901 1.00000 2.50901 1.00000
+ 288 2.51203 1.00000 2.51203 1.00000
+ 289 2.54933 1.00000 2.54933 1.00000
+ 290 2.56789 1.00000 2.56789 1.00000
+ 291 2.59181 1.00000 2.59181 1.00000
+ 292 2.66755 1.00000 2.66755 1.00000
+ 293 2.72287 1.00000 2.72287 1.00000
+ 294 2.72445 1.00000 2.72445 1.00000
+ 295 2.79499 1.00000 2.79499 1.00000
+ 296 2.82345 1.00000 2.82345 1.00000
+ 297 2.85382 1.00000 2.85382 1.00000
+ 298 2.89281 1.00000 2.89281 1.00000
+ 299 2.98869 1.00000 2.98869 1.00000
+ 300 3.02804 1.00000 3.02804 1.00000
+ 301 3.04332 1.00000 3.04332 1.00000
+ 302 3.17164 1.00000 3.17164 1.00000
+ 303 3.24318 1.00000 3.24318 1.00000
+ 304 3.26189 1.00000 3.26189 1.00000
+ 305 3.37133 1.00000 3.37133 1.00000
+ 306 3.38880 1.00000 3.38880 1.00000
+ 307 3.43976 1.00000 3.43976 1.00000
+ 308 3.43980 1.00000 3.43980 1.00000
+ 309 3.51340 1.00000 3.51340 1.00000
+ 310 3.60602 1.00000 3.60602 1.00000
+ 311 3.63440 1.00000 3.63440 1.00000
+ 312 3.67739 1.00000 3.67739 1.00000
+ 313 3.73418 1.00000 3.73418 1.00000
+ 314 3.99475 1.00000 3.99475 1.00000
+ 315 4.02996 1.00000 4.02996 1.00000
+ 316 4.06440 1.00000 4.06440 1.00000
+ 317 4.11834 1.00000 4.11834 1.00000
+ 318 4.12297 1.00000 4.12297 1.00000
+ 319 4.12678 1.00000 4.12678 1.00000
+ 320 4.14711 1.00000 4.14711 1.00000
+ 321 4.14718 1.00000 4.14718 1.00000
+ 322 4.17256 1.00000 4.17256 1.00000
+ 323 4.18739 1.00000 4.18739 1.00000
+ 324 4.22547 1.00000 4.22547 1.00000
+ 325 4.23837 1.00000 4.23837 1.00000
+ 326 4.24987 1.00000 4.24987 1.00000
+ 327 4.26317 1.00000 4.26317 1.00000
+ 328 4.31705 1.00000 4.31705 1.00000
+ 329 4.35066 1.00000 4.35066 1.00000
+ 330 4.35681 1.00000 4.35681 1.00000
+ 331 4.36103 1.00000 4.36103 1.00000
+ 332 4.38820 1.00000 4.38820 1.00000
+ 333 4.39569 1.00000 4.39569 1.00000
+ 334 4.40887 1.00000 4.40887 1.00000
+ 335 4.41126 1.00000 4.41126 1.00000
+ 336 4.41829 1.00000 4.41829 1.00000
+ 337 4.45346 1.00000 4.45346 1.00000
+ 338 4.45427 1.00000 4.45427 1.00000
+ 339 4.45571 1.00000 4.45571 1.00000
+ 340 4.48495 1.00000 4.48495 1.00000
+ 341 4.48958 1.00000 4.48958 1.00000
+ 342 4.50212 1.00000 4.50212 1.00000
+ 343 4.52740 1.00000 4.52740 1.00000
+ 344 4.53978 1.00000 4.53978 1.00000
+ 345 4.56551 1.00000 4.56551 1.00000
+ 346 4.56654 1.00000 4.56654 1.00000
+ 347 4.57650 1.00000 4.57650 1.00000
+ 348 4.62335 1.00000 4.62335 1.00000
+ 349 4.64107 1.00000 4.64107 1.00000
+ 350 4.66690 1.00000 4.66690 1.00000
+ 351 4.67042 1.00000 4.67042 1.00000
+ 352 4.68920 1.00000 4.68920 1.00000
+ 353 4.73342 1.00000 4.73342 1.00000
+ 354 4.73615 1.00000 4.73615 1.00000
+ 355 4.74908 1.00000 4.74908 1.00000
+ 356 4.75095 1.00000 4.75095 1.00000
+ 357 4.76840 1.00000 4.76840 1.00000
+ 358 4.77718 1.00000 4.77718 1.00000
+ 359 4.79145 1.00000 4.79145 1.00000
+ 360 4.83274 1.00000 4.83274 1.00000
+ 361 4.84820 1.00000 4.84820 1.00000
+ 362 4.85641 1.00000 4.85641 1.00000
+ 363 4.91087 1.00000 4.91087 1.00000
+ 364 4.97303 1.00000 4.97303 1.00000
+ 365 4.98160 1.00000 4.98160 1.00000
+ 366 4.98929 1.00000 4.98929 1.00000
+ 367 4.99863 1.00000 4.99863 1.00000
+ 368 5.01293 1.00000 5.01293 1.00000
+ 369 5.01438 1.00000 5.01438 1.00000
+ 370 5.06351 1.00000 5.06351 1.00000
+ 371 5.07486 1.00000 5.07486 1.00000
+ 372 5.10419 1.00000 5.10419 1.00000
+ 373 5.18976 1.00000 5.18976 1.00000
+ 374 5.19275 1.00000 5.19275 1.00000
+ 375 5.22399 1.00000 5.22399 1.00000
+ 376 5.24570 1.00000 5.24570 1.00000
+ 377 5.29785 1.00000 5.29785 1.00000
+ 378 5.30197 1.00000 5.30197 1.00000
+ 379 5.33403 1.00000 5.33403 1.00000
+ 380 5.43323 1.00000 5.43323 1.00000
+ 381 5.43432 1.00000 5.43432 1.00000
+ 382 5.45504 1.00000 5.45504 1.00000
+ 383 5.46613 1.00000 5.46613 1.00000
+ 384 6.88018 1.00000 6.88018 1.00000
+ 385 9.35126 0.49960 9.35126 0.49960
+ 386 10.14146 0.00037 10.14146 0.00037
+ 387 10.40900 0.00003 10.40900 0.00003
+ 388 10.55724 0.00001 10.55724 0.00001
+ 389 11.80169 0.00000 11.80169 0.00000
+ 390 12.03391 0.00000 12.03391 0.00000
+ 391 12.29418 0.00000 12.29418 0.00000
+ 392 12.41194 0.00000 12.41194 0.00000
+ 393 12.41701 0.00000 12.41701 0.00000
+ 394 12.51241 0.00000 12.51241 0.00000
+ 395 12.62875 0.00000 12.62875 0.00000
+ 396 12.66447 0.00000 12.66447 0.00000
+ 397 12.66713 0.00000 12.66713 0.00000
+ 398 12.83319 0.00000 12.83319 0.00000
+ 399 12.99214 0.00000 12.99214 0.00000
+ 400 13.04277 0.00000 13.04277 0.00000
+ 401 13.24799 0.00000 13.24799 0.00000
+ 402 13.24966 0.00000 13.24966 0.00000
+ 403 13.50431 0.00000 13.50431 0.00000
+ 404 13.68531 0.00000 13.68531 0.00000
+ 405 13.70092 0.00000 13.70092 0.00000
+ 406 13.93213 0.00000 13.93213 0.00000
+ 407 14.00646 0.00000 14.00646 0.00000
+ 408 14.03186 0.00000 14.03186 0.00000
+ 409 14.05224 0.00000 14.05224 0.00000
+ 410 14.11865 0.00000 14.11865 0.00000
+ 411 14.12694 0.00000 14.12694 0.00000
+ 412 14.14482 0.00000 14.14482 0.00000
+ 413 14.35779 0.00000 14.35779 0.00000
+ 414 14.42888 0.00000 14.42888 0.00000
+ 415 14.52594 0.00000 14.52594 0.00000
+ 416 14.69301 0.00000 14.69301 0.00000
+ 417 14.71059 0.00000 14.71059 0.00000
+ 418 14.81044 0.00000 14.81044 0.00000
+ 419 14.86427 0.00000 14.86427 0.00000
+ 420 14.90779 0.00000 14.90779 0.00000
+ 421 14.98049 0.00000 14.98049 0.00000
+ 422 15.00491 0.00000 15.00491 0.00000
+ 423 15.12147 0.00000 15.12147 0.00000
+ 424 15.24528 0.00000 15.24528 0.00000
+ 425 15.31442 0.00000 15.31442 0.00000
+ 426 15.37297 0.00000 15.37297 0.00000
+ 427 15.45728 0.00000 15.45728 0.00000
+ 428 15.46196 0.00000 15.46196 0.00000
+ 429 15.47005 0.00000 15.47005 0.00000
+ 430 15.53641 0.00000 15.53641 0.00000
+ 431 15.55063 0.00000 15.55063 0.00000
+ 432 15.61950 0.00000 15.61950 0.00000
+ 433 15.66458 0.00000 15.66458 0.00000
+ 434 15.71733 0.00000 15.71733 0.00000
+ 435 15.82806 0.00000 15.82806 0.00000
+ 436 15.89377 0.00000 15.89377 0.00000
+ 437 15.93734 0.00000 15.93734 0.00000
+ 438 16.23503 0.00000 16.23503 0.00000
+ 439 16.26908 0.00000 16.26908 0.00000
+ 440 16.33083 0.00000 16.33083 0.00000
+ 441 16.34734 0.00000 16.34734 0.00000
+ 442 16.38231 0.00000 16.38231 0.00000
+ 443 16.47392 0.00000 16.47392 0.00000
+ 444 16.48217 0.00000 16.48217 0.00000
+ 445 16.50714 0.00000 16.50714 0.00000
+ 446 16.55011 0.00000 16.55011 0.00000
+ 447 16.57493 0.00000 16.57493 0.00000
+ 448 16.62709 0.00000 16.62709 0.00000
+ 449 16.73108 0.00000 16.73108 0.00000
+ 450 16.73159 0.00000 16.73159 0.00000
+ 451 16.76393 0.00000 16.76393 0.00000
+ 452 16.86163 0.00000 16.86163 0.00000
+ 453 16.95961 0.00000 16.95961 0.00000
+ 454 16.96580 0.00000 16.96580 0.00000
+ 455 16.99581 0.00000 16.99581 0.00000
+ 456 17.06173 0.00000 17.06173 0.00000
+ 457 17.08394 0.00000 17.08394 0.00000
+ 458 17.13961 0.00000 17.13961 0.00000
+ 459 17.15524 0.00000 17.15524 0.00000
+ 460 17.16362 0.00000 17.16362 0.00000
+ 461 17.18038 0.00000 17.18038 0.00000
+ 462 17.25678 0.00000 17.25678 0.00000
+ 463 17.29003 0.00000 17.29003 0.00000
+ 464 17.31355 0.00000 17.31355 0.00000
+ 465 17.36460 0.00000 17.36460 0.00000
+ 466 17.47225 0.00000 17.46712 0.00000
+
+Fermi level: 9.35110
+
+Gap: 2.471 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00226 -0.02697 -0.00188
+ 1 Mg 0.01390 0.00206 -0.00254
+ 2 Mg 0.00973 0.00713 -0.02938
+ 3 Mg 0.02420 -0.00362 -0.02246
+ 4 Mg -0.01390 -0.00206 0.00254
+ 5 Mg 0.00486 -0.00229 -0.00658
+ 6 Mg 0.00226 0.02697 0.00188
+ 7 Mg 0.00013 0.00672 -0.01294
+ 8 Mg 0.00730 0.00434 -0.00014
+ 9 Mg -0.02420 0.00362 0.02246
+ 10 Mg 0.02827 0.00209 -0.01845
+ 11 Mg -0.00973 -0.00713 0.02938
+ 12 Mg 0.01505 0.01798 -0.00686
+ 13 Mg 0.02994 0.00775 -0.01368
+ 14 Mg 0.00120 -0.01258 -0.00167
+ 15 Mg -0.00391 0.02031 -0.00222
+ 16 Mg 0.01249 -0.00458 0.00598
+ 17 Mg -0.00642 0.02551 0.00667
+ 18 Mg 0.00274 0.00758 0.00728
+ 19 Mg 0.00503 -0.02012 0.00161
+ 20 Mg 0.00725 0.02896 0.02201
+ 21 Mg 0.03458 0.01044 0.00545
+ 22 Mg 0.01776 -0.01244 -0.01125
+ 23 Mg 0.03100 -0.00024 0.00689
+ 24 Mg 0.01146 0.00336 0.02179
+ 25 Mg 0.01543 -0.00199 -0.03306
+ 26 Mg 0.00957 0.00190 -0.01042
+ 27 Mg -0.00503 0.02012 -0.00161
+ 28 Mg -0.00274 -0.00758 -0.00728
+ 29 Mg -0.01249 0.00458 -0.00598
+ 30 Mg 0.00391 -0.02031 0.00222
+ 31 Mg -0.00120 0.01259 0.00167
+ 32 Mg 0.02978 0.01274 -0.00734
+ 33 Mg -0.01543 0.00199 0.03306
+ 34 Mg -0.01146 -0.00336 -0.02179
+ 35 Mg -0.01776 0.01244 0.01125
+ 36 Mg -0.03459 -0.01044 -0.00545
+ 37 Mg -0.00725 -0.02896 -0.02201
+ 38 Mg -0.00730 -0.00434 0.00014
+ 39 Mg -0.00013 -0.00672 0.01295
+ 40 Mg -0.00957 -0.00190 0.01042
+ 41 Mg -0.00486 0.00229 0.00658
+ 42 Mg -0.02994 -0.00775 0.01368
+ 43 Mg -0.01505 -0.01798 0.00686
+ 44 Mg -0.02978 -0.01274 0.00734
+ 45 Mg -0.02827 -0.00209 0.01845
+ 46 Mg 0.00642 -0.02551 -0.00667
+ 47 Mg -0.03100 0.00024 -0.00689
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.01246 0.01375 -0.04483
+ 50 O -0.01857 -0.01954 -0.01278
+ 51 O -0.00325 0.00040 -0.01373
+ 52 O -0.00941 0.00811 -0.03896
+ 53 O -0.00966 -0.00163 0.00533
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.00781 -0.00740 0.02342
+ 56 O 0.00941 -0.00811 0.03896
+ 57 O 0.00840 0.02517 0.00425
+ 58 O 0.01862 0.00314 -0.01028
+ 59 O -0.00000 0.00000 0.00000
+ 60 O -0.01736 0.00578 -0.01814
+ 61 O 0.01857 0.01954 0.01278
+ 62 O 0.00706 -0.02256 -0.01278
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.01246 -0.01375 0.04483
+ 65 O 0.08110 0.01371 -0.04477
+ 66 O 0.01736 -0.00578 0.01814
+ 67 O -0.00237 0.01931 0.00162
+ 68 O -0.01940 0.01990 -0.00819
+ 69 O 0.00324 -0.00040 0.01373
+ 70 O -0.02655 -0.00449 0.01466
+ 71 O -0.00781 0.00740 -0.02342
+ 72 O 0.00737 -0.04926 -0.00173
+ 73 O 0.00212 -0.02282 0.01773
+ 74 O 0.00966 0.00163 -0.00534
+ 75 O 0.03438 -0.01004 0.03273
+ 76 O 0.00000 0.00000 0.00000
+ 77 O 0.02961 -0.00469 0.02781
+ 78 O -0.00212 0.02282 -0.01773
+ 79 O -0.00737 0.04926 0.00173
+ 80 O -0.01862 -0.00315 0.01028
+ 81 O 0.00985 0.00072 0.01008
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.00366 0.01578 0.02505
+ 84 O 0.01940 -0.01990 0.00819
+ 85 O 0.00237 -0.01931 -0.00162
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O -0.08110 -0.01371 0.04477
+ 88 O 0.00366 -0.01578 -0.02505
+ 89 O -0.00706 0.02256 0.01278
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O 0.02655 0.00449 -0.01466
+ 92 O -0.02961 0.00469 -0.02781
+ 93 O -0.00840 -0.02517 -0.00425
+ 94 O -0.03438 0.01004 -0.03273
+ 95 O -0.00985 -0.00072 -0.01009
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.266787 0.127401 7.762637 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.558657 -2.170069 7.093918 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182868 5.255438 7.772066 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.404558 2.909608 7.049814 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.839931 0.136446 7.850099 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.640399 0.588782 6.331076 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.548061 -2.161024 7.181381 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.011680 -1.725162 5.714388 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.476094 -1.284597 4.243676 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.032892 5.224884 7.894204 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.597988 5.660806 6.435817 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.745417 2.879055 7.171952 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.816906 3.357162 5.678328 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.837997 3.771415 4.269840 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.472433 0.527247 6.451477 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.904444 0.974185 4.994622 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.726081 1.435375 3.534283 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.220637 -1.709277 5.705979 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.585869 -1.322895 4.279048 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000734 -0.821182 2.807905 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.582008 5.679916 6.416218 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.103854 6.223469 5.277169 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.540634 6.533944 3.528615 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.336258 3.316987 5.741672 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.867034 3.543595 4.466987 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.125175 4.027421 2.754725 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.045939 1.016422 4.976110 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.436717 1.402217 3.596674 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.851582 1.903930 2.125531 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.163532 -0.854340 2.870296 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.533007 -0.393149 1.409957 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.034982 0.053788 -0.046898 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.228718 6.114259 4.989519 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.843901 6.721730 3.649854 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.148309 7.205556 1.937591 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.259359 4.215207 2.875963 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.822579 4.525682 1.127410 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.863283 5.069235 -0.011640 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.913545 1.865632 2.160903 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.425771 2.306197 0.690191 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.703864 -0.435386 1.428469 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.077849 -0.007747 0.073503 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.193080 6.977736 2.134739 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.535631 7.391989 0.726251 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.802359 4.634892 1.415060 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.316713 5.088346 -0.031238 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.529165 2.290312 0.698600 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.694819 7.432164 0.662907 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.313619 -0.195292 4.652288 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.480018 7.771612 3.934938 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.443327 4.947341 4.665791 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.086998 2.612152 3.957800 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.767362 -0.129708 4.574740 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.812074 7.671759 3.876535 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.944079 8.136999 2.446778 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.225491 8.525078 1.129355 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.607288 4.957636 4.564010 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.047759 2.657681 3.898812 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.551060 2.977539 2.469641 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.057778 3.502715 1.099200 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.876169 0.776327 1.752291 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.772748 1.144803 0.412204 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.670967 8.091470 2.505767 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.949467 8.705178 0.945519 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.669224 6.403107 8.160524 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.724602 5.801810 1.738788 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.001176 6.243701 0.363739 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.530799 3.077392 2.528044 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.010739 3.492141 1.049793 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.575441 1.286795 8.235522 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.204812 0.710743 1.829839 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.692284 1.210475 0.334370 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.509020 6.370102 8.217438 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.299460 6.847698 6.708496 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.729464 7.257010 5.354785 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.326013 5.791516 1.840569 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.831127 6.233807 0.327892 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.485416 1.281065 8.010303 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.205678 1.731386 6.783493 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.668193 2.043973 5.459060 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.335297 -0.563768 5.992375 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.952034 6.853428 6.933715 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.339053 7.246437 5.305379 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.282451 4.505450 6.040840 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.071570 1.764390 6.726580 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.506765 2.224073 5.275224 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.745166 -0.629439 6.070209 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.887599 4.515344 6.076687 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:15:16 69.423097 -4.11 +0.0000
+iter: 2 18:15:21 69.423013 -5.13 -3.96 +0.0000
+iter: 3 18:15:25 69.423037c -6.15 -3.97 +0.0000
+iter: 4 18:15:30 69.423143c -6.18 -4.01c +0.0000
+iter: 5 18:15:35 69.423149c -6.77 -4.32c +0.0000
+iter: 6 18:15:39 69.423150c -7.08 -4.50c +0.0000
+iter: 7 18:15:44 69.423153c -8.21c -4.91c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-1.138748, -6.659293, -4.101736) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.086581
+Potential: +1762.691177
+External: +0.000000
+XC: -507.789281
+Entropy (-ST): -0.139344
+Local: +9.677510
+SIC: +0.000000
+--------------------------
+Free energy: +69.353481
+Extrapolated: +69.423153
+
+Spin contamination: 0.000010 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.73637 1.00000 -68.73637 1.00000
+ 1 -67.26970 1.00000 -67.26970 1.00000
+ 2 -67.26963 1.00000 -67.26963 1.00000
+ 3 -67.26928 1.00000 -67.26928 1.00000
+ 4 -67.26872 1.00000 -67.26872 1.00000
+ 5 -67.25163 1.00000 -67.25163 1.00000
+ 6 -67.25139 1.00000 -67.25139 1.00000
+ 7 -66.80832 1.00000 -66.80832 1.00000
+ 8 -66.80746 1.00000 -66.80746 1.00000
+ 9 -66.80698 1.00000 -66.80698 1.00000
+ 10 -66.80664 1.00000 -66.80664 1.00000
+ 11 -66.71833 1.00000 -66.71833 1.00000
+ 12 -66.71761 1.00000 -66.71761 1.00000
+ 13 -66.71716 1.00000 -66.71716 1.00000
+ 14 -66.71711 1.00000 -66.71711 1.00000
+ 15 -66.71269 1.00000 -66.71269 1.00000
+ 16 -66.71232 1.00000 -66.71232 1.00000
+ 17 -66.71061 1.00000 -66.71061 1.00000
+ 18 -66.71048 1.00000 -66.71048 1.00000
+ 19 -66.71020 1.00000 -66.71020 1.00000
+ 20 -66.70984 1.00000 -66.70984 1.00000
+ 21 -66.70963 1.00000 -66.70963 1.00000
+ 22 -66.70935 1.00000 -66.70935 1.00000
+ 23 -66.68404 1.00000 -66.68404 1.00000
+ 24 -66.68307 1.00000 -66.68307 1.00000
+ 25 -66.68185 1.00000 -66.68185 1.00000
+ 26 -66.68127 1.00000 -66.68127 1.00000
+ 27 -66.67206 1.00000 -66.67206 1.00000
+ 28 -66.67047 1.00000 -66.67047 1.00000
+ 29 -66.67016 1.00000 -66.67016 1.00000
+ 30 -66.66896 1.00000 -66.66896 1.00000
+ 31 -66.66149 1.00000 -66.66149 1.00000
+ 32 -66.66127 1.00000 -66.66127 1.00000
+ 33 -66.66075 1.00000 -66.66075 1.00000
+ 34 -66.66069 1.00000 -66.66069 1.00000
+ 35 -66.59831 1.00000 -66.59831 1.00000
+ 36 -66.59782 1.00000 -66.59782 1.00000
+ 37 -66.59753 1.00000 -66.59753 1.00000
+ 38 -66.59745 1.00000 -66.59745 1.00000
+ 39 -66.57125 1.00000 -66.57125 1.00000
+ 40 -66.57101 1.00000 -66.57101 1.00000
+ 41 -66.55503 1.00000 -66.55503 1.00000
+ 42 -66.55481 1.00000 -66.55481 1.00000
+ 43 -66.46796 1.00000 -66.46796 1.00000
+ 44 -66.46734 1.00000 -66.46734 1.00000
+ 45 -66.46572 1.00000 -66.46572 1.00000
+ 46 -66.46571 1.00000 -66.46571 1.00000
+ 47 -66.45280 1.00000 -66.45280 1.00000
+ 48 -66.45276 1.00000 -66.45276 1.00000
+ 49 -35.49169 1.00000 -35.49169 1.00000
+ 50 -35.48352 1.00000 -35.48352 1.00000
+ 51 -35.48020 1.00000 -35.48020 1.00000
+ 52 -34.06679 1.00000 -34.06679 1.00000
+ 53 -34.06326 1.00000 -34.06326 1.00000
+ 54 -34.05878 1.00000 -34.05878 1.00000
+ 55 -34.05842 1.00000 -34.05842 1.00000
+ 56 -34.04891 1.00000 -34.04891 1.00000
+ 57 -34.04286 1.00000 -34.04286 1.00000
+ 58 -33.98281 1.00000 -33.98281 1.00000
+ 59 -33.98248 1.00000 -33.98248 1.00000
+ 60 -33.98180 1.00000 -33.98180 1.00000
+ 61 -33.98119 1.00000 -33.98119 1.00000
+ 62 -33.97731 1.00000 -33.97731 1.00000
+ 63 -33.97394 1.00000 -33.97394 1.00000
+ 64 -33.97369 1.00000 -33.97369 1.00000
+ 65 -33.97042 1.00000 -33.97042 1.00000
+ 66 -33.96459 1.00000 -33.96459 1.00000
+ 67 -33.96399 1.00000 -33.96399 1.00000
+ 68 -33.95332 1.00000 -33.95332 1.00000
+ 69 -33.95320 1.00000 -33.95320 1.00000
+ 70 -33.56873 1.00000 -33.56873 1.00000
+ 71 -33.56656 1.00000 -33.56656 1.00000
+ 72 -33.56337 1.00000 -33.56337 1.00000
+ 73 -33.56202 1.00000 -33.56202 1.00000
+ 74 -33.55854 1.00000 -33.55854 1.00000
+ 75 -33.55444 1.00000 -33.55444 1.00000
+ 76 -33.53847 1.00000 -33.53847 1.00000
+ 77 -33.53845 1.00000 -33.53845 1.00000
+ 78 -33.53785 1.00000 -33.53785 1.00000
+ 79 -33.53165 1.00000 -33.53165 1.00000
+ 80 -33.53163 1.00000 -33.53163 1.00000
+ 81 -33.53029 1.00000 -33.53029 1.00000
+ 82 -33.50195 1.00000 -33.50195 1.00000
+ 83 -33.49909 1.00000 -33.49909 1.00000
+ 84 -33.48663 1.00000 -33.48663 1.00000
+ 85 -33.48553 1.00000 -33.48553 1.00000
+ 86 -33.48484 1.00000 -33.48484 1.00000
+ 87 -33.48244 1.00000 -33.48244 1.00000
+ 88 -33.47119 1.00000 -33.47119 1.00000
+ 89 -33.46955 1.00000 -33.46955 1.00000
+ 90 -33.46772 1.00000 -33.46772 1.00000
+ 91 -33.46652 1.00000 -33.46652 1.00000
+ 92 -33.46340 1.00000 -33.46340 1.00000
+ 93 -33.46310 1.00000 -33.46310 1.00000
+ 94 -33.46082 1.00000 -33.46082 1.00000
+ 95 -33.45854 1.00000 -33.45854 1.00000
+ 96 -33.45740 1.00000 -33.45740 1.00000
+ 97 -33.45737 1.00000 -33.45737 1.00000
+ 98 -33.45704 1.00000 -33.45704 1.00000
+ 99 -33.45461 1.00000 -33.45461 1.00000
+ 100 -33.45457 1.00000 -33.45457 1.00000
+ 101 -33.45436 1.00000 -33.45436 1.00000
+ 102 -33.45320 1.00000 -33.45320 1.00000
+ 103 -33.45253 1.00000 -33.45253 1.00000
+ 104 -33.45113 1.00000 -33.45113 1.00000
+ 105 -33.45089 1.00000 -33.45089 1.00000
+ 106 -33.45042 1.00000 -33.45042 1.00000
+ 107 -33.44964 1.00000 -33.44964 1.00000
+ 108 -33.44751 1.00000 -33.44751 1.00000
+ 109 -33.44441 1.00000 -33.44441 1.00000
+ 110 -33.43998 1.00000 -33.43998 1.00000
+ 111 -33.43749 1.00000 -33.43749 1.00000
+ 112 -33.43413 1.00000 -33.43413 1.00000
+ 113 -33.43392 1.00000 -33.43392 1.00000
+ 114 -33.43142 1.00000 -33.43142 1.00000
+ 115 -33.42929 1.00000 -33.42929 1.00000
+ 116 -33.42925 1.00000 -33.42925 1.00000
+ 117 -33.42731 1.00000 -33.42731 1.00000
+ 118 -33.42705 1.00000 -33.42705 1.00000
+ 119 -33.42674 1.00000 -33.42674 1.00000
+ 120 -33.42663 1.00000 -33.42663 1.00000
+ 121 -33.42274 1.00000 -33.42274 1.00000
+ 122 -33.42195 1.00000 -33.42195 1.00000
+ 123 -33.42143 1.00000 -33.42143 1.00000
+ 124 -33.42013 1.00000 -33.42013 1.00000
+ 125 -33.41942 1.00000 -33.41942 1.00000
+ 126 -33.41917 1.00000 -33.41917 1.00000
+ 127 -33.41796 1.00000 -33.41796 1.00000
+ 128 -33.41531 1.00000 -33.41531 1.00000
+ 129 -33.41502 1.00000 -33.41502 1.00000
+ 130 -33.41452 1.00000 -33.41452 1.00000
+ 131 -33.41434 1.00000 -33.41434 1.00000
+ 132 -33.40843 1.00000 -33.40843 1.00000
+ 133 -33.40604 1.00000 -33.40604 1.00000
+ 134 -33.40502 1.00000 -33.40502 1.00000
+ 135 -33.40250 1.00000 -33.40250 1.00000
+ 136 -33.40200 1.00000 -33.40200 1.00000
+ 137 -33.39941 1.00000 -33.39941 1.00000
+ 138 -33.39724 1.00000 -33.39724 1.00000
+ 139 -33.39648 1.00000 -33.39648 1.00000
+ 140 -33.39558 1.00000 -33.39558 1.00000
+ 141 -33.39509 1.00000 -33.39509 1.00000
+ 142 -33.39478 1.00000 -33.39478 1.00000
+ 143 -33.39339 1.00000 -33.39339 1.00000
+ 144 -33.39154 1.00000 -33.39154 1.00000
+ 145 -33.39141 1.00000 -33.39141 1.00000
+ 146 -33.39026 1.00000 -33.39026 1.00000
+ 147 -33.38545 1.00000 -33.38545 1.00000
+ 148 -33.37974 1.00000 -33.37974 1.00000
+ 149 -33.37873 1.00000 -33.37873 1.00000
+ 150 -33.37760 1.00000 -33.37760 1.00000
+ 151 -33.37614 1.00000 -33.37614 1.00000
+ 152 -33.37201 1.00000 -33.37201 1.00000
+ 153 -33.36671 1.00000 -33.36671 1.00000
+ 154 -33.33708 1.00000 -33.33708 1.00000
+ 155 -33.33672 1.00000 -33.33672 1.00000
+ 156 -33.33651 1.00000 -33.33651 1.00000
+ 157 -33.33559 1.00000 -33.33559 1.00000
+ 158 -33.33276 1.00000 -33.33276 1.00000
+ 159 -33.33245 1.00000 -33.33245 1.00000
+ 160 -33.33182 1.00000 -33.33182 1.00000
+ 161 -33.33165 1.00000 -33.33165 1.00000
+ 162 -33.32719 1.00000 -33.32719 1.00000
+ 163 -33.32664 1.00000 -33.32664 1.00000
+ 164 -33.32634 1.00000 -33.32634 1.00000
+ 165 -33.32576 1.00000 -33.32576 1.00000
+ 166 -33.31047 1.00000 -33.31047 1.00000
+ 167 -33.30939 1.00000 -33.30939 1.00000
+ 168 -33.30916 1.00000 -33.30916 1.00000
+ 169 -33.30905 1.00000 -33.30905 1.00000
+ 170 -33.29824 1.00000 -33.29824 1.00000
+ 171 -33.29685 1.00000 -33.29685 1.00000
+ 172 -33.29569 1.00000 -33.29569 1.00000
+ 173 -33.29444 1.00000 -33.29444 1.00000
+ 174 -33.28841 1.00000 -33.28841 1.00000
+ 175 -33.28719 1.00000 -33.28719 1.00000
+ 176 -33.28438 1.00000 -33.28438 1.00000
+ 177 -33.28386 1.00000 -33.28386 1.00000
+ 178 -33.21716 1.00000 -33.21716 1.00000
+ 179 -33.21542 1.00000 -33.21542 1.00000
+ 180 -33.20794 1.00000 -33.20794 1.00000
+ 181 -33.20749 1.00000 -33.20749 1.00000
+ 182 -33.20655 1.00000 -33.20655 1.00000
+ 183 -33.20636 1.00000 -33.20636 1.00000
+ 184 -33.19786 1.00000 -33.19786 1.00000
+ 185 -33.19691 1.00000 -33.19691 1.00000
+ 186 -33.19628 1.00000 -33.19628 1.00000
+ 187 -33.19581 1.00000 -33.19581 1.00000
+ 188 -33.19141 1.00000 -33.19141 1.00000
+ 189 -33.19112 1.00000 -33.19112 1.00000
+ 190 -33.19085 1.00000 -33.19085 1.00000
+ 191 -33.19075 1.00000 -33.19075 1.00000
+ 192 -33.18630 1.00000 -33.18630 1.00000
+ 193 -33.18621 1.00000 -33.18621 1.00000
+ 194 -33.18087 1.00000 -33.18087 1.00000
+ 195 -33.17995 1.00000 -33.17995 1.00000
+ 196 -14.35682 1.00000 -14.35682 1.00000
+ 197 -13.92843 1.00000 -13.92843 1.00000
+ 198 -13.87292 1.00000 -13.87292 1.00000
+ 199 -13.86051 1.00000 -13.86051 1.00000
+ 200 -13.85105 1.00000 -13.85105 1.00000
+ 201 -13.84197 1.00000 -13.84197 1.00000
+ 202 -13.82235 1.00000 -13.82235 1.00000
+ 203 -13.75650 1.00000 -13.75650 1.00000
+ 204 -13.74179 1.00000 -13.74179 1.00000
+ 205 -13.72199 1.00000 -13.72199 1.00000
+ 206 -13.67646 1.00000 -13.67646 1.00000
+ 207 -13.67047 1.00000 -13.67047 1.00000
+ 208 -13.59154 1.00000 -13.59154 1.00000
+ 209 -13.58238 1.00000 -13.58238 1.00000
+ 210 -13.53726 1.00000 -13.53726 1.00000
+ 211 -13.51966 1.00000 -13.51966 1.00000
+ 212 -13.49705 1.00000 -13.49705 1.00000
+ 213 -13.45302 1.00000 -13.45302 1.00000
+ 214 -13.39963 1.00000 -13.39963 1.00000
+ 215 -13.36929 1.00000 -13.36929 1.00000
+ 216 -13.35886 1.00000 -13.35886 1.00000
+ 217 -13.34435 1.00000 -13.34435 1.00000
+ 218 -13.34431 1.00000 -13.34431 1.00000
+ 219 -13.32368 1.00000 -13.32368 1.00000
+ 220 -13.30725 1.00000 -13.30725 1.00000
+ 221 -13.30428 1.00000 -13.30428 1.00000
+ 222 -13.28538 1.00000 -13.28538 1.00000
+ 223 -13.28398 1.00000 -13.28398 1.00000
+ 224 -13.23661 1.00000 -13.23661 1.00000
+ 225 -13.23008 1.00000 -13.23008 1.00000
+ 226 -13.21845 1.00000 -13.21845 1.00000
+ 227 -13.20907 1.00000 -13.20907 1.00000
+ 228 -13.20621 1.00000 -13.20621 1.00000
+ 229 -13.19539 1.00000 -13.19539 1.00000
+ 230 -13.19239 1.00000 -13.19239 1.00000
+ 231 -13.17579 1.00000 -13.17579 1.00000
+ 232 -13.15688 1.00000 -13.15688 1.00000
+ 233 -13.14657 1.00000 -13.14657 1.00000
+ 234 -13.13121 1.00000 -13.13121 1.00000
+ 235 -13.12417 1.00000 -13.12417 1.00000
+ 236 -13.11495 1.00000 -13.11495 1.00000
+ 237 -13.11028 1.00000 -13.11028 1.00000
+ 238 -13.10780 1.00000 -13.10780 1.00000
+ 239 -13.07223 1.00000 -13.07223 1.00000
+ 240 -13.05301 1.00000 -13.05301 1.00000
+ 241 -13.04490 1.00000 -13.04490 1.00000
+ 242 -12.99477 1.00000 -12.99477 1.00000
+ 243 0.42584 1.00000 0.42584 1.00000
+ 244 0.44074 1.00000 0.44074 1.00000
+ 245 0.44796 1.00000 0.44796 1.00000
+ 246 0.51791 1.00000 0.51791 1.00000
+ 247 0.92565 1.00000 0.92565 1.00000
+ 248 0.93402 1.00000 0.93402 1.00000
+ 249 0.93994 1.00000 0.93994 1.00000
+ 250 0.95769 1.00000 0.95769 1.00000
+ 251 1.24057 1.00000 1.24057 1.00000
+ 252 1.27602 1.00000 1.27602 1.00000
+ 253 1.35552 1.00000 1.35552 1.00000
+ 254 1.40140 1.00000 1.40140 1.00000
+ 255 1.41536 1.00000 1.41536 1.00000
+ 256 1.46556 1.00000 1.46556 1.00000
+ 257 1.49236 1.00000 1.49236 1.00000
+ 258 1.50699 1.00000 1.50699 1.00000
+ 259 1.54030 1.00000 1.54030 1.00000
+ 260 1.57021 1.00000 1.57021 1.00000
+ 261 1.57878 1.00000 1.57878 1.00000
+ 262 1.60717 1.00000 1.60717 1.00000
+ 263 1.61313 1.00000 1.61313 1.00000
+ 264 1.64241 1.00000 1.64241 1.00000
+ 265 1.64701 1.00000 1.64701 1.00000
+ 266 1.65345 1.00000 1.65345 1.00000
+ 267 1.65477 1.00000 1.65477 1.00000
+ 268 1.69595 1.00000 1.69595 1.00000
+ 269 1.73684 1.00000 1.73684 1.00000
+ 270 1.77029 1.00000 1.77029 1.00000
+ 271 1.80978 1.00000 1.80978 1.00000
+ 272 1.83558 1.00000 1.83558 1.00000
+ 273 1.84115 1.00000 1.84115 1.00000
+ 274 1.86234 1.00000 1.86234 1.00000
+ 275 1.87810 1.00000 1.87810 1.00000
+ 276 1.99626 1.00000 1.99626 1.00000
+ 277 2.07443 1.00000 2.07443 1.00000
+ 278 2.10226 1.00000 2.10226 1.00000
+ 279 2.14014 1.00000 2.14014 1.00000
+ 280 2.18085 1.00000 2.18085 1.00000
+ 281 2.18645 1.00000 2.18645 1.00000
+ 282 2.25492 1.00000 2.25492 1.00000
+ 283 2.28429 1.00000 2.28429 1.00000
+ 284 2.39265 1.00000 2.39265 1.00000
+ 285 2.43098 1.00000 2.43098 1.00000
+ 286 2.48482 1.00000 2.48482 1.00000
+ 287 2.50904 1.00000 2.50904 1.00000
+ 288 2.51374 1.00000 2.51374 1.00000
+ 289 2.54845 1.00000 2.54845 1.00000
+ 290 2.56777 1.00000 2.56777 1.00000
+ 291 2.58858 1.00000 2.58858 1.00000
+ 292 2.66547 1.00000 2.66547 1.00000
+ 293 2.72085 1.00000 2.72085 1.00000
+ 294 2.72549 1.00000 2.72549 1.00000
+ 295 2.79450 1.00000 2.79450 1.00000
+ 296 2.82375 1.00000 2.82375 1.00000
+ 297 2.85366 1.00000 2.85366 1.00000
+ 298 2.89337 1.00000 2.89337 1.00000
+ 299 2.98895 1.00000 2.98895 1.00000
+ 300 3.02766 1.00000 3.02766 1.00000
+ 301 3.04331 1.00000 3.04331 1.00000
+ 302 3.17183 1.00000 3.17183 1.00000
+ 303 3.24356 1.00000 3.24356 1.00000
+ 304 3.26232 1.00000 3.26232 1.00000
+ 305 3.37118 1.00000 3.37118 1.00000
+ 306 3.38812 1.00000 3.38812 1.00000
+ 307 3.43969 1.00000 3.43969 1.00000
+ 308 3.43976 1.00000 3.43976 1.00000
+ 309 3.51266 1.00000 3.51266 1.00000
+ 310 3.60704 1.00000 3.60704 1.00000
+ 311 3.63558 1.00000 3.63558 1.00000
+ 312 3.67441 1.00000 3.67441 1.00000
+ 313 3.73278 1.00000 3.73278 1.00000
+ 314 3.99580 1.00000 3.99580 1.00000
+ 315 4.03111 1.00000 4.03111 1.00000
+ 316 4.06412 1.00000 4.06412 1.00000
+ 317 4.11901 1.00000 4.11901 1.00000
+ 318 4.12364 1.00000 4.12364 1.00000
+ 319 4.12641 1.00000 4.12641 1.00000
+ 320 4.14710 1.00000 4.14710 1.00000
+ 321 4.14721 1.00000 4.14721 1.00000
+ 322 4.17467 1.00000 4.17467 1.00000
+ 323 4.18712 1.00000 4.18712 1.00000
+ 324 4.22518 1.00000 4.22518 1.00000
+ 325 4.23772 1.00000 4.23772 1.00000
+ 326 4.24907 1.00000 4.24907 1.00000
+ 327 4.26372 1.00000 4.26372 1.00000
+ 328 4.31704 1.00000 4.31704 1.00000
+ 329 4.34828 1.00000 4.34828 1.00000
+ 330 4.35656 1.00000 4.35656 1.00000
+ 331 4.36079 1.00000 4.36079 1.00000
+ 332 4.38782 1.00000 4.38782 1.00000
+ 333 4.39560 1.00000 4.39560 1.00000
+ 334 4.40727 1.00000 4.40727 1.00000
+ 335 4.41163 1.00000 4.41163 1.00000
+ 336 4.41650 1.00000 4.41650 1.00000
+ 337 4.45325 1.00000 4.45325 1.00000
+ 338 4.45445 1.00000 4.45445 1.00000
+ 339 4.45587 1.00000 4.45587 1.00000
+ 340 4.48383 1.00000 4.48383 1.00000
+ 341 4.48809 1.00000 4.48809 1.00000
+ 342 4.50275 1.00000 4.50275 1.00000
+ 343 4.52672 1.00000 4.52672 1.00000
+ 344 4.53927 1.00000 4.53927 1.00000
+ 345 4.56535 1.00000 4.56535 1.00000
+ 346 4.56787 1.00000 4.56787 1.00000
+ 347 4.57569 1.00000 4.57569 1.00000
+ 348 4.62551 1.00000 4.62551 1.00000
+ 349 4.64163 1.00000 4.64163 1.00000
+ 350 4.66725 1.00000 4.66725 1.00000
+ 351 4.66976 1.00000 4.66976 1.00000
+ 352 4.68979 1.00000 4.68979 1.00000
+ 353 4.73037 1.00000 4.73037 1.00000
+ 354 4.73599 1.00000 4.73599 1.00000
+ 355 4.74977 1.00000 4.74977 1.00000
+ 356 4.75009 1.00000 4.75009 1.00000
+ 357 4.76631 1.00000 4.76631 1.00000
+ 358 4.77745 1.00000 4.77745 1.00000
+ 359 4.79128 1.00000 4.79128 1.00000
+ 360 4.83122 1.00000 4.83122 1.00000
+ 361 4.84800 1.00000 4.84800 1.00000
+ 362 4.85505 1.00000 4.85505 1.00000
+ 363 4.91071 1.00000 4.91071 1.00000
+ 364 4.97432 1.00000 4.97432 1.00000
+ 365 4.98293 1.00000 4.98293 1.00000
+ 366 4.98922 1.00000 4.98922 1.00000
+ 367 4.99912 1.00000 4.99912 1.00000
+ 368 5.01236 1.00000 5.01236 1.00000
+ 369 5.01371 1.00000 5.01371 1.00000
+ 370 5.06063 1.00000 5.06063 1.00000
+ 371 5.07382 1.00000 5.07382 1.00000
+ 372 5.10436 1.00000 5.10436 1.00000
+ 373 5.18905 1.00000 5.18905 1.00000
+ 374 5.19181 1.00000 5.19181 1.00000
+ 375 5.22345 1.00000 5.22345 1.00000
+ 376 5.24532 1.00000 5.24532 1.00000
+ 377 5.29799 1.00000 5.29799 1.00000
+ 378 5.30077 1.00000 5.30077 1.00000
+ 379 5.33378 1.00000 5.33378 1.00000
+ 380 5.43257 1.00000 5.43257 1.00000
+ 381 5.43522 1.00000 5.43522 1.00000
+ 382 5.45358 1.00000 5.45358 1.00000
+ 383 5.46352 1.00000 5.46352 1.00000
+ 384 6.88644 1.00000 6.88644 1.00000
+ 385 9.35296 0.49961 9.35296 0.49961
+ 386 10.14520 0.00036 10.14520 0.00036
+ 387 10.41589 0.00002 10.41589 0.00002
+ 388 10.57420 0.00000 10.57420 0.00000
+ 389 11.80302 0.00000 11.80302 0.00000
+ 390 12.03409 0.00000 12.03409 0.00000
+ 391 12.29156 0.00000 12.29156 0.00000
+ 392 12.41245 0.00000 12.41245 0.00000
+ 393 12.41773 0.00000 12.41773 0.00000
+ 394 12.51121 0.00000 12.51121 0.00000
+ 395 12.62647 0.00000 12.62647 0.00000
+ 396 12.66483 0.00000 12.66483 0.00000
+ 397 12.66902 0.00000 12.66902 0.00000
+ 398 12.83274 0.00000 12.83274 0.00000
+ 399 12.99372 0.00000 12.99372 0.00000
+ 400 13.05055 0.00000 13.05055 0.00000
+ 401 13.24784 0.00000 13.24784 0.00000
+ 402 13.25460 0.00000 13.25460 0.00000
+ 403 13.50394 0.00000 13.50394 0.00000
+ 404 13.69398 0.00000 13.69398 0.00000
+ 405 13.70164 0.00000 13.70164 0.00000
+ 406 13.93237 0.00000 13.93237 0.00000
+ 407 14.00910 0.00000 14.00910 0.00000
+ 408 14.03225 0.00000 14.03225 0.00000
+ 409 14.05732 0.00000 14.05732 0.00000
+ 410 14.11659 0.00000 14.11659 0.00000
+ 411 14.12306 0.00000 14.12306 0.00000
+ 412 14.14961 0.00000 14.14961 0.00000
+ 413 14.35658 0.00000 14.35658 0.00000
+ 414 14.43303 0.00000 14.43303 0.00000
+ 415 14.52310 0.00000 14.52310 0.00000
+ 416 14.69475 0.00000 14.69475 0.00000
+ 417 14.71390 0.00000 14.71390 0.00000
+ 418 14.81129 0.00000 14.81129 0.00000
+ 419 14.86297 0.00000 14.86297 0.00000
+ 420 14.90499 0.00000 14.90499 0.00000
+ 421 14.98505 0.00000 14.98505 0.00000
+ 422 15.00709 0.00000 15.00709 0.00000
+ 423 15.11477 0.00000 15.11477 0.00000
+ 424 15.24439 0.00000 15.24439 0.00000
+ 425 15.30576 0.00000 15.30576 0.00000
+ 426 15.36553 0.00000 15.36553 0.00000
+ 427 15.46130 0.00000 15.46130 0.00000
+ 428 15.46893 0.00000 15.46893 0.00000
+ 429 15.46915 0.00000 15.46915 0.00000
+ 430 15.53928 0.00000 15.53928 0.00000
+ 431 15.54513 0.00000 15.54513 0.00000
+ 432 15.61736 0.00000 15.61736 0.00000
+ 433 15.67147 0.00000 15.67147 0.00000
+ 434 15.71919 0.00000 15.71919 0.00000
+ 435 15.83129 0.00000 15.83129 0.00000
+ 436 15.88773 0.00000 15.88773 0.00000
+ 437 15.93960 0.00000 15.93960 0.00000
+ 438 16.23596 0.00000 16.23596 0.00000
+ 439 16.26983 0.00000 16.26983 0.00000
+ 440 16.33036 0.00000 16.33036 0.00000
+ 441 16.35555 0.00000 16.35555 0.00000
+ 442 16.37996 0.00000 16.37996 0.00000
+ 443 16.47081 0.00000 16.47081 0.00000
+ 444 16.48435 0.00000 16.48435 0.00000
+ 445 16.50399 0.00000 16.50399 0.00000
+ 446 16.54887 0.00000 16.54887 0.00000
+ 447 16.57632 0.00000 16.57632 0.00000
+ 448 16.63377 0.00000 16.63377 0.00000
+ 449 16.73219 0.00000 16.73219 0.00000
+ 450 16.73533 0.00000 16.73533 0.00000
+ 451 16.75940 0.00000 16.75940 0.00000
+ 452 16.86428 0.00000 16.86428 0.00000
+ 453 16.96266 0.00000 16.96266 0.00000
+ 454 16.96281 0.00000 16.96281 0.00000
+ 455 16.99709 0.00000 16.99709 0.00000
+ 456 17.06707 0.00000 17.06707 0.00000
+ 457 17.08664 0.00000 17.08664 0.00000
+ 458 17.13598 0.00000 17.13598 0.00000
+ 459 17.15572 0.00000 17.15572 0.00000
+ 460 17.16472 0.00000 17.16472 0.00000
+ 461 17.17520 0.00000 17.17520 0.00000
+ 462 17.25519 0.00000 17.25519 0.00000
+ 463 17.29066 0.00000 17.29066 0.00000
+ 464 17.30683 0.00000 17.30683 0.00000
+ 465 17.36211 0.00000 17.36211 0.00000
+ 466 17.43494 0.00000 17.42866 0.00000
+
+Fermi level: 9.35280
+
+Gap: 2.467 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01039 -0.02374 -0.00633
+ 1 Mg 0.01113 -0.00188 0.00376
+ 2 Mg 0.01090 0.00182 -0.01907
+ 3 Mg 0.01136 0.00519 -0.01330
+ 4 Mg -0.01113 0.00188 -0.00376
+ 5 Mg 0.00149 -0.00081 -0.00397
+ 6 Mg 0.01039 0.02374 0.00633
+ 7 Mg -0.00616 0.01283 -0.01821
+ 8 Mg 0.00383 0.00171 0.00103
+ 9 Mg -0.01136 -0.00519 0.01329
+ 10 Mg 0.01447 -0.00132 -0.01076
+ 11 Mg -0.01090 -0.00182 0.01907
+ 12 Mg 0.01220 0.01129 -0.00935
+ 13 Mg 0.01582 0.00644 -0.00596
+ 14 Mg -0.00301 0.00033 -0.00536
+ 15 Mg -0.00043 0.01464 -0.00035
+ 16 Mg 0.01525 -0.01129 0.01319
+ 17 Mg -0.00597 0.02097 0.01536
+ 18 Mg -0.00211 0.00736 -0.00157
+ 19 Mg 0.00378 -0.01407 -0.00151
+ 20 Mg 0.00387 0.01622 0.01197
+ 21 Mg 0.02916 0.00659 0.00458
+ 22 Mg 0.01671 -0.00641 -0.00661
+ 23 Mg 0.02171 0.00369 0.00107
+ 24 Mg 0.00983 0.00165 0.01830
+ 25 Mg 0.01245 0.00045 -0.02755
+ 26 Mg 0.00198 0.00410 -0.01100
+ 27 Mg -0.00378 0.01407 0.00150
+ 28 Mg 0.00211 -0.00736 0.00157
+ 29 Mg -0.01525 0.01129 -0.01319
+ 30 Mg 0.00043 -0.01464 0.00035
+ 31 Mg 0.00301 -0.00033 0.00536
+ 32 Mg 0.01801 -0.00023 -0.00292
+ 33 Mg -0.01245 -0.00045 0.02755
+ 34 Mg -0.00982 -0.00165 -0.01830
+ 35 Mg -0.01671 0.00641 0.00661
+ 36 Mg -0.02916 -0.00659 -0.00458
+ 37 Mg -0.00387 -0.01622 -0.01197
+ 38 Mg -0.00383 -0.00171 -0.00103
+ 39 Mg 0.00616 -0.01283 0.01821
+ 40 Mg -0.00198 -0.00410 0.01100
+ 41 Mg -0.00149 0.00081 0.00397
+ 42 Mg -0.01582 -0.00644 0.00596
+ 43 Mg -0.01220 -0.01129 0.00935
+ 44 Mg -0.01801 0.00023 0.00292
+ 45 Mg -0.01447 0.00132 0.01076
+ 46 Mg 0.00597 -0.02097 -0.01536
+ 47 Mg -0.02171 -0.00369 -0.00107
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.01862 0.03461 -0.04183
+ 50 O -0.01868 -0.00333 -0.00257
+ 51 O 0.00288 -0.00033 0.01116
+ 52 O 0.00927 0.01572 -0.04130
+ 53 O -0.03161 -0.00534 0.01745
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.02622 -0.01846 0.01241
+ 56 O -0.00927 -0.01572 0.04130
+ 57 O 0.00600 0.02945 -0.00549
+ 58 O 0.03873 0.00655 -0.02138
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O -0.00184 0.02257 -0.02586
+ 61 O 0.01868 0.00333 0.00257
+ 62 O 0.01501 -0.02590 -0.00612
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.01862 -0.03461 0.04183
+ 65 O 0.06794 0.01148 -0.03751
+ 66 O 0.00184 -0.02258 0.02586
+ 67 O -0.00193 -0.00134 -0.00390
+ 68 O -0.01636 0.02324 0.00990
+ 69 O -0.00288 0.00033 -0.01116
+ 70 O -0.04371 -0.00739 0.02413
+ 71 O -0.02622 0.01845 -0.01241
+ 72 O 0.00303 -0.05741 -0.01209
+ 73 O -0.01049 -0.02778 0.00492
+ 74 O 0.03161 0.00534 -0.01745
+ 75 O 0.03410 -0.03199 0.03328
+ 76 O 0.00000 0.00000 0.00000
+ 77 O 0.04282 -0.00692 0.01254
+ 78 O 0.01049 0.02778 -0.00492
+ 79 O -0.00303 0.05741 0.01209
+ 80 O -0.03873 -0.00655 0.02138
+ 81 O -0.00789 -0.00051 -0.00840
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.00805 -0.00119 0.01734
+ 84 O 0.01636 -0.02324 -0.00990
+ 85 O 0.00193 0.00134 0.00390
+ 86 O 0.00000 0.00000 0.00000
+ 87 O -0.06794 -0.01148 0.03751
+ 88 O 0.00805 0.00119 -0.01734
+ 89 O -0.01501 0.02590 0.00612
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O 0.04371 0.00739 -0.02413
+ 92 O -0.04282 0.00691 -0.01254
+ 93 O -0.00600 -0.02946 0.00549
+ 94 O -0.03411 0.03199 -0.03328
+ 95 O 0.00789 0.00052 0.00840
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgMO OMg
+ OOMO O OMOMO
+ O Mgg MOMg O
+ OMg MOMgg MggOMg
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.263163 0.111367 7.778606 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.553931 -2.168912 7.097458 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.170257 5.263206 7.760687 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.389370 2.897025 7.042102 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.835205 0.135289 7.846560 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.658755 0.575939 6.337017 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.544438 -2.144990 7.165412 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.008706 -1.727663 5.714708 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.493448 -1.277789 4.257449 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.048081 5.237467 7.901916 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.574142 5.668491 6.420662 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.732807 2.871287 7.183331 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.820870 3.364668 5.677743 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.864418 3.772226 4.257245 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.472152 0.511819 6.446244 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.883882 0.990075 4.989051 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.728467 1.436971 3.536923 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.205160 -1.695246 5.696554 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.586071 -1.310832 4.283107 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000905 -0.840825 2.825732 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.584980 5.701345 6.428162 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.082632 6.230116 5.275407 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.540229 6.525836 3.531165 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.353956 3.314342 5.736319 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.868495 3.548070 4.471004 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.111419 4.026686 2.737178 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.045664 1.016017 4.970113 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.438356 1.421860 3.578848 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.851380 1.891867 2.121472 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.165917 -0.855935 2.867656 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.553569 -0.409040 1.415528 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.034701 0.069216 -0.041665 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.239508 6.131233 4.982890 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.830145 6.722465 3.667401 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.149770 7.201081 1.933575 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.258954 4.223315 2.873414 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.801357 4.519036 1.129173 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.866254 5.047806 -0.023584 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.930898 1.858824 2.147130 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.428745 2.308699 0.689871 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.704138 -0.434982 1.434466 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.096205 0.005097 0.067563 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.166659 6.976925 2.147334 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.539595 7.384483 0.726836 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.791569 4.617918 1.421689 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.292867 5.080660 -0.016083 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.544643 2.276281 0.708026 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.677122 7.434810 0.668260 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.321325 -0.177499 4.614017 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.458751 7.772049 3.932022 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.435119 4.965802 4.651607 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.100467 2.623201 3.930095 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.779616 -0.131780 4.581504 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.802106 7.643942 3.903894 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.930611 8.125951 2.474483 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.232718 8.551313 1.132375 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.585442 4.961327 4.551950 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015538 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.023034 2.683004 3.879601 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.572326 2.977103 2.472557 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.065543 3.479014 1.087903 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.883875 0.758534 1.790561 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.836078 1.155508 0.377243 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.695692 8.066147 2.524979 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.955289 8.725840 0.941301 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.645212 6.426700 8.158353 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.716394 5.783349 1.752972 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.972267 6.238814 0.379698 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.520832 3.105209 2.500685 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.009818 3.460058 1.041637 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.571215 1.258429 8.253282 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.217066 0.712814 1.823074 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.732339 1.200755 0.346274 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016811 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.476543 6.366821 8.219778 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.303686 6.876064 6.690736 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.728544 7.289093 5.362942 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.304168 5.787822 1.852629 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.843449 6.216041 0.339804 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.493525 1.275664 8.029435 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.229689 1.707793 6.785665 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.674015 2.023310 5.463279 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472008 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.398627 -0.574473 6.027337 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.943926 6.858830 6.914583 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.346817 7.270137 5.316676 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.253542 4.510337 6.024881 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.039092 1.767672 6.724240 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.513993 2.197839 5.272204 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.705111 -0.619720 6.058304 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.875277 4.533110 6.064774 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:15:52 69.495536 -1.98 +0.0000
+iter: 2 18:15:56 69.482131 -3.00 -2.90 -0.0000
+iter: 3 18:16:01 69.480957c -3.97 -2.91 +0.0000
+iter: 4 18:16:06 69.490900c -4.10 -2.90 +0.0000
+iter: 5 18:16:10 69.489772c -4.67 -3.10 +0.0000
+iter: 6 18:16:15 69.480371c -4.29 -3.12 +0.0000
+iter: 7 18:16:19 69.475893c -5.03 -2.99 +0.0000
+iter: 8 18:16:24 69.495382c -4.11 -2.94 +0.0000
+iter: 9 18:16:28 69.495591c -5.06 -3.54 +0.0000
+iter: 10 18:16:33 69.496086c -5.22 -3.57 +0.0000
+iter: 11 18:16:37 69.496141c -5.83 -3.87 +0.0000
+iter: 12 18:16:42 69.496149c -6.75 -4.05c +0.0000
+iter: 13 18:16:47 69.496157c -6.96 -4.10c +0.0000
+iter: 14 18:16:51 69.496155c -6.53 -4.21c +0.0000
+iter: 15 18:16:56 69.496176c -7.25 -4.37c +0.0000
+iter: 16 18:17:01 69.496183c -7.42c -4.46c +0.0000
+
+Converged after 16 iterations.
+
+Dipole moment: (-0.325766, -8.357377, -3.149014) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1194.910716
+Potential: +1762.444907
+External: +0.000000
+XC: -507.778663
+Entropy (-ST): -0.139358
+Local: +9.810335
+SIC: +0.000000
+--------------------------
+Free energy: +69.426504
+Extrapolated: +69.496183
+
+Spin contamination: 0.000007 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.69148 1.00000 -68.69148 1.00000
+ 1 -67.34121 1.00000 -67.34121 1.00000
+ 2 -67.34101 1.00000 -67.34101 1.00000
+ 3 -67.15721 1.00000 -67.15721 1.00000
+ 4 -67.15707 1.00000 -67.15707 1.00000
+ 5 -67.15672 1.00000 -67.15672 1.00000
+ 6 -67.15630 1.00000 -67.15630 1.00000
+ 7 -66.83208 1.00000 -66.83208 1.00000
+ 8 -66.83136 1.00000 -66.83136 1.00000
+ 9 -66.82977 1.00000 -66.82977 1.00000
+ 10 -66.82960 1.00000 -66.82960 1.00000
+ 11 -66.81339 1.00000 -66.81339 1.00000
+ 12 -66.81256 1.00000 -66.81256 1.00000
+ 13 -66.81210 1.00000 -66.81210 1.00000
+ 14 -66.81176 1.00000 -66.81176 1.00000
+ 15 -66.72196 1.00000 -66.72196 1.00000
+ 16 -66.72167 1.00000 -66.72167 1.00000
+ 17 -66.72123 1.00000 -66.72123 1.00000
+ 18 -66.72115 1.00000 -66.72115 1.00000
+ 19 -66.69969 1.00000 -66.69969 1.00000
+ 20 -66.69811 1.00000 -66.69811 1.00000
+ 21 -66.69800 1.00000 -66.69800 1.00000
+ 22 -66.69689 1.00000 -66.69689 1.00000
+ 23 -66.63913 1.00000 -66.63913 1.00000
+ 24 -66.63885 1.00000 -66.63885 1.00000
+ 25 -66.63105 1.00000 -66.63105 1.00000
+ 26 -66.63029 1.00000 -66.63029 1.00000
+ 27 -66.62987 1.00000 -66.62987 1.00000
+ 28 -66.62979 1.00000 -66.62979 1.00000
+ 29 -66.61724 1.00000 -66.61724 1.00000
+ 30 -66.61674 1.00000 -66.61674 1.00000
+ 31 -66.61647 1.00000 -66.61647 1.00000
+ 32 -66.61607 1.00000 -66.61607 1.00000
+ 33 -66.60925 1.00000 -66.60925 1.00000
+ 34 -66.60905 1.00000 -66.60905 1.00000
+ 35 -66.60713 1.00000 -66.60713 1.00000
+ 36 -66.60680 1.00000 -66.60680 1.00000
+ 37 -66.59821 1.00000 -66.59821 1.00000
+ 38 -66.59775 1.00000 -66.59775 1.00000
+ 39 -66.59745 1.00000 -66.59745 1.00000
+ 40 -66.59734 1.00000 -66.59734 1.00000
+ 41 -66.58444 1.00000 -66.58444 1.00000
+ 42 -66.58421 1.00000 -66.58421 1.00000
+ 43 -66.52496 1.00000 -66.52496 1.00000
+ 44 -66.52481 1.00000 -66.52481 1.00000
+ 45 -66.50198 1.00000 -66.50198 1.00000
+ 46 -66.50134 1.00000 -66.50134 1.00000
+ 47 -66.49959 1.00000 -66.49959 1.00000
+ 48 -66.49944 1.00000 -66.49944 1.00000
+ 49 -35.45038 1.00000 -35.45038 1.00000
+ 50 -35.43824 1.00000 -35.43824 1.00000
+ 51 -35.43299 1.00000 -35.43299 1.00000
+ 52 -34.13632 1.00000 -34.13632 1.00000
+ 53 -34.12937 1.00000 -34.12937 1.00000
+ 54 -34.05479 1.00000 -34.05479 1.00000
+ 55 -34.05463 1.00000 -34.05463 1.00000
+ 56 -34.04306 1.00000 -34.04306 1.00000
+ 57 -34.04264 1.00000 -34.04264 1.00000
+ 58 -33.95816 1.00000 -33.95816 1.00000
+ 59 -33.95439 1.00000 -33.95439 1.00000
+ 60 -33.94985 1.00000 -33.94985 1.00000
+ 61 -33.94981 1.00000 -33.94981 1.00000
+ 62 -33.87142 1.00000 -33.87142 1.00000
+ 63 -33.86791 1.00000 -33.86791 1.00000
+ 64 -33.86640 1.00000 -33.86640 1.00000
+ 65 -33.86525 1.00000 -33.86525 1.00000
+ 66 -33.86362 1.00000 -33.86362 1.00000
+ 67 -33.86334 1.00000 -33.86334 1.00000
+ 68 -33.86299 1.00000 -33.86299 1.00000
+ 69 -33.86136 1.00000 -33.86136 1.00000
+ 70 -33.60427 1.00000 -33.60427 1.00000
+ 71 -33.59540 1.00000 -33.59540 1.00000
+ 72 -33.59506 1.00000 -33.59506 1.00000
+ 73 -33.58693 1.00000 -33.58693 1.00000
+ 74 -33.58294 1.00000 -33.58294 1.00000
+ 75 -33.57552 1.00000 -33.57552 1.00000
+ 76 -33.57548 1.00000 -33.57548 1.00000
+ 77 -33.57180 1.00000 -33.57180 1.00000
+ 78 -33.56738 1.00000 -33.56738 1.00000
+ 79 -33.56390 1.00000 -33.56390 1.00000
+ 80 -33.56221 1.00000 -33.56221 1.00000
+ 81 -33.55853 1.00000 -33.55853 1.00000
+ 82 -33.55724 1.00000 -33.55724 1.00000
+ 83 -33.55723 1.00000 -33.55723 1.00000
+ 84 -33.54921 1.00000 -33.54921 1.00000
+ 85 -33.54611 1.00000 -33.54611 1.00000
+ 86 -33.54464 1.00000 -33.54464 1.00000
+ 87 -33.54418 1.00000 -33.54418 1.00000
+ 88 -33.54258 1.00000 -33.54258 1.00000
+ 89 -33.54130 1.00000 -33.54130 1.00000
+ 90 -33.53631 1.00000 -33.53631 1.00000
+ 91 -33.53600 1.00000 -33.53600 1.00000
+ 92 -33.53326 1.00000 -33.53326 1.00000
+ 93 -33.53216 1.00000 -33.53216 1.00000
+ 94 -33.47611 1.00000 -33.47611 1.00000
+ 95 -33.47525 1.00000 -33.47525 1.00000
+ 96 -33.47091 1.00000 -33.47091 1.00000
+ 97 -33.47087 1.00000 -33.47087 1.00000
+ 98 -33.46845 1.00000 -33.46845 1.00000
+ 99 -33.46238 1.00000 -33.46238 1.00000
+ 100 -33.45675 1.00000 -33.45675 1.00000
+ 101 -33.45513 1.00000 -33.45513 1.00000
+ 102 -33.45317 1.00000 -33.45317 1.00000
+ 103 -33.45267 1.00000 -33.45267 1.00000
+ 104 -33.45253 1.00000 -33.45253 1.00000
+ 105 -33.45250 1.00000 -33.45250 1.00000
+ 106 -33.44833 1.00000 -33.44833 1.00000
+ 107 -33.44766 1.00000 -33.44766 1.00000
+ 108 -33.44737 1.00000 -33.44737 1.00000
+ 109 -33.44736 1.00000 -33.44736 1.00000
+ 110 -33.44605 1.00000 -33.44605 1.00000
+ 111 -33.44490 1.00000 -33.44490 1.00000
+ 112 -33.43778 1.00000 -33.43778 1.00000
+ 113 -33.43227 1.00000 -33.43227 1.00000
+ 114 -33.42511 1.00000 -33.42511 1.00000
+ 115 -33.42388 1.00000 -33.42388 1.00000
+ 116 -33.41032 1.00000 -33.41032 1.00000
+ 117 -33.40554 1.00000 -33.40554 1.00000
+ 118 -33.40203 1.00000 -33.40203 1.00000
+ 119 -33.40145 1.00000 -33.40145 1.00000
+ 120 -33.40080 1.00000 -33.40080 1.00000
+ 121 -33.39648 1.00000 -33.39648 1.00000
+ 122 -33.39630 1.00000 -33.39630 1.00000
+ 123 -33.38890 1.00000 -33.38890 1.00000
+ 124 -33.38477 1.00000 -33.38477 1.00000
+ 125 -33.38385 1.00000 -33.38385 1.00000
+ 126 -33.38165 1.00000 -33.38165 1.00000
+ 127 -33.38127 1.00000 -33.38127 1.00000
+ 128 -33.37678 1.00000 -33.37678 1.00000
+ 129 -33.37255 1.00000 -33.37255 1.00000
+ 130 -33.37148 1.00000 -33.37148 1.00000
+ 131 -33.37140 1.00000 -33.37140 1.00000
+ 132 -33.36817 1.00000 -33.36817 1.00000
+ 133 -33.36637 1.00000 -33.36637 1.00000
+ 134 -33.36583 1.00000 -33.36583 1.00000
+ 135 -33.36566 1.00000 -33.36566 1.00000
+ 136 -33.36470 1.00000 -33.36470 1.00000
+ 137 -33.36303 1.00000 -33.36303 1.00000
+ 138 -33.36278 1.00000 -33.36278 1.00000
+ 139 -33.35894 1.00000 -33.35894 1.00000
+ 140 -33.35685 1.00000 -33.35685 1.00000
+ 141 -33.35601 1.00000 -33.35601 1.00000
+ 142 -33.35383 1.00000 -33.35383 1.00000
+ 143 -33.35381 1.00000 -33.35381 1.00000
+ 144 -33.35127 1.00000 -33.35127 1.00000
+ 145 -33.34984 1.00000 -33.34984 1.00000
+ 146 -33.34587 1.00000 -33.34587 1.00000
+ 147 -33.34581 1.00000 -33.34581 1.00000
+ 148 -33.34405 1.00000 -33.34405 1.00000
+ 149 -33.34319 1.00000 -33.34319 1.00000
+ 150 -33.34316 1.00000 -33.34316 1.00000
+ 151 -33.34217 1.00000 -33.34217 1.00000
+ 152 -33.34090 1.00000 -33.34090 1.00000
+ 153 -33.34072 1.00000 -33.34072 1.00000
+ 154 -33.33986 1.00000 -33.33986 1.00000
+ 155 -33.33910 1.00000 -33.33910 1.00000
+ 156 -33.33719 1.00000 -33.33719 1.00000
+ 157 -33.33445 1.00000 -33.33445 1.00000
+ 158 -33.32846 1.00000 -33.32846 1.00000
+ 159 -33.32816 1.00000 -33.32816 1.00000
+ 160 -33.32811 1.00000 -33.32811 1.00000
+ 161 -33.32800 1.00000 -33.32800 1.00000
+ 162 -33.32609 1.00000 -33.32609 1.00000
+ 163 -33.32554 1.00000 -33.32554 1.00000
+ 164 -33.32496 1.00000 -33.32496 1.00000
+ 165 -33.32483 1.00000 -33.32483 1.00000
+ 166 -33.32372 1.00000 -33.32372 1.00000
+ 167 -33.32214 1.00000 -33.32214 1.00000
+ 168 -33.32183 1.00000 -33.32183 1.00000
+ 169 -33.32087 1.00000 -33.32087 1.00000
+ 170 -33.32043 1.00000 -33.32043 1.00000
+ 171 -33.31985 1.00000 -33.31985 1.00000
+ 172 -33.31814 1.00000 -33.31814 1.00000
+ 173 -33.31789 1.00000 -33.31789 1.00000
+ 174 -33.31092 1.00000 -33.31092 1.00000
+ 175 -33.31010 1.00000 -33.31010 1.00000
+ 176 -33.30955 1.00000 -33.30955 1.00000
+ 177 -33.30704 1.00000 -33.30704 1.00000
+ 178 -33.26313 1.00000 -33.26313 1.00000
+ 179 -33.26176 1.00000 -33.26176 1.00000
+ 180 -33.25916 1.00000 -33.25916 1.00000
+ 181 -33.25716 1.00000 -33.25716 1.00000
+ 182 -33.25180 1.00000 -33.25180 1.00000
+ 183 -33.24946 1.00000 -33.24946 1.00000
+ 184 -33.24810 1.00000 -33.24810 1.00000
+ 185 -33.24776 1.00000 -33.24776 1.00000
+ 186 -33.23897 1.00000 -33.23897 1.00000
+ 187 -33.23778 1.00000 -33.23778 1.00000
+ 188 -33.23674 1.00000 -33.23674 1.00000
+ 189 -33.23659 1.00000 -33.23659 1.00000
+ 190 -33.22912 1.00000 -33.22912 1.00000
+ 191 -33.22704 1.00000 -33.22704 1.00000
+ 192 -33.22674 1.00000 -33.22674 1.00000
+ 193 -33.22569 1.00000 -33.22569 1.00000
+ 194 -33.22227 1.00000 -33.22227 1.00000
+ 195 -33.22187 1.00000 -33.22187 1.00000
+ 196 -14.35691 1.00000 -14.35691 1.00000
+ 197 -13.93628 1.00000 -13.93628 1.00000
+ 198 -13.87388 1.00000 -13.87388 1.00000
+ 199 -13.85848 1.00000 -13.85848 1.00000
+ 200 -13.85018 1.00000 -13.85018 1.00000
+ 201 -13.84293 1.00000 -13.84293 1.00000
+ 202 -13.83122 1.00000 -13.83122 1.00000
+ 203 -13.75129 1.00000 -13.75129 1.00000
+ 204 -13.74886 1.00000 -13.74886 1.00000
+ 205 -13.71331 1.00000 -13.71331 1.00000
+ 206 -13.69259 1.00000 -13.69259 1.00000
+ 207 -13.66303 1.00000 -13.66303 1.00000
+ 208 -13.60460 1.00000 -13.60460 1.00000
+ 209 -13.59285 1.00000 -13.59285 1.00000
+ 210 -13.53547 1.00000 -13.53547 1.00000
+ 211 -13.52384 1.00000 -13.52384 1.00000
+ 212 -13.49392 1.00000 -13.49392 1.00000
+ 213 -13.44728 1.00000 -13.44728 1.00000
+ 214 -13.40799 1.00000 -13.40799 1.00000
+ 215 -13.36913 1.00000 -13.36913 1.00000
+ 216 -13.36593 1.00000 -13.36593 1.00000
+ 217 -13.34536 1.00000 -13.34536 1.00000
+ 218 -13.34036 1.00000 -13.34036 1.00000
+ 219 -13.33373 1.00000 -13.33373 1.00000
+ 220 -13.31314 1.00000 -13.31314 1.00000
+ 221 -13.31119 1.00000 -13.31119 1.00000
+ 222 -13.27690 1.00000 -13.27690 1.00000
+ 223 -13.27646 1.00000 -13.27646 1.00000
+ 224 -13.24410 1.00000 -13.24410 1.00000
+ 225 -13.22229 1.00000 -13.22229 1.00000
+ 226 -13.21894 1.00000 -13.21894 1.00000
+ 227 -13.20963 1.00000 -13.20963 1.00000
+ 228 -13.20918 1.00000 -13.20918 1.00000
+ 229 -13.20176 1.00000 -13.20176 1.00000
+ 230 -13.19071 1.00000 -13.19071 1.00000
+ 231 -13.18412 1.00000 -13.18412 1.00000
+ 232 -13.15849 1.00000 -13.15849 1.00000
+ 233 -13.13914 1.00000 -13.13914 1.00000
+ 234 -13.12849 1.00000 -13.12849 1.00000
+ 235 -13.12640 1.00000 -13.12640 1.00000
+ 236 -13.10971 1.00000 -13.10971 1.00000
+ 237 -13.10475 1.00000 -13.10475 1.00000
+ 238 -13.10163 1.00000 -13.10163 1.00000
+ 239 -13.07781 1.00000 -13.07781 1.00000
+ 240 -13.05911 1.00000 -13.05911 1.00000
+ 241 -13.04599 1.00000 -13.04599 1.00000
+ 242 -13.01213 1.00000 -13.01213 1.00000
+ 243 0.43055 1.00000 0.43055 1.00000
+ 244 0.43535 1.00000 0.43535 1.00000
+ 245 0.45037 1.00000 0.45037 1.00000
+ 246 0.51791 1.00000 0.51791 1.00000
+ 247 0.92446 1.00000 0.92446 1.00000
+ 248 0.92661 1.00000 0.92661 1.00000
+ 249 0.94142 1.00000 0.94142 1.00000
+ 250 0.94844 1.00000 0.94844 1.00000
+ 251 1.22951 1.00000 1.22951 1.00000
+ 252 1.26835 1.00000 1.26835 1.00000
+ 253 1.35932 1.00000 1.35932 1.00000
+ 254 1.39023 1.00000 1.39023 1.00000
+ 255 1.42088 1.00000 1.42088 1.00000
+ 256 1.46413 1.00000 1.46413 1.00000
+ 257 1.49824 1.00000 1.49824 1.00000
+ 258 1.51793 1.00000 1.51793 1.00000
+ 259 1.54427 1.00000 1.54427 1.00000
+ 260 1.55698 1.00000 1.55698 1.00000
+ 261 1.58759 1.00000 1.58759 1.00000
+ 262 1.60088 1.00000 1.60088 1.00000
+ 263 1.60260 1.00000 1.60260 1.00000
+ 264 1.64569 1.00000 1.64569 1.00000
+ 265 1.64928 1.00000 1.64928 1.00000
+ 266 1.64934 1.00000 1.64934 1.00000
+ 267 1.65766 1.00000 1.65766 1.00000
+ 268 1.68175 1.00000 1.68175 1.00000
+ 269 1.73407 1.00000 1.73407 1.00000
+ 270 1.77590 1.00000 1.77590 1.00000
+ 271 1.78260 1.00000 1.78260 1.00000
+ 272 1.83092 1.00000 1.83092 1.00000
+ 273 1.84089 1.00000 1.84089 1.00000
+ 274 1.88349 1.00000 1.88349 1.00000
+ 275 1.88759 1.00000 1.88759 1.00000
+ 276 1.97806 1.00000 1.97806 1.00000
+ 277 2.07049 1.00000 2.07049 1.00000
+ 278 2.08274 1.00000 2.08274 1.00000
+ 279 2.13853 1.00000 2.13853 1.00000
+ 280 2.17292 1.00000 2.17292 1.00000
+ 281 2.20350 1.00000 2.20350 1.00000
+ 282 2.24959 1.00000 2.24959 1.00000
+ 283 2.30611 1.00000 2.30611 1.00000
+ 284 2.37517 1.00000 2.37517 1.00000
+ 285 2.42903 1.00000 2.42903 1.00000
+ 286 2.50540 1.00000 2.50540 1.00000
+ 287 2.51487 1.00000 2.51487 1.00000
+ 288 2.54038 1.00000 2.54038 1.00000
+ 289 2.55651 1.00000 2.55651 1.00000
+ 290 2.55695 1.00000 2.55695 1.00000
+ 291 2.57005 1.00000 2.57005 1.00000
+ 292 2.64427 1.00000 2.64427 1.00000
+ 293 2.69627 1.00000 2.69627 1.00000
+ 294 2.73930 1.00000 2.73930 1.00000
+ 295 2.78585 1.00000 2.78585 1.00000
+ 296 2.83210 1.00000 2.83210 1.00000
+ 297 2.85092 1.00000 2.85092 1.00000
+ 298 2.90109 1.00000 2.90109 1.00000
+ 299 2.99258 1.00000 2.99258 1.00000
+ 300 3.02585 1.00000 3.02585 1.00000
+ 301 3.04436 1.00000 3.04436 1.00000
+ 302 3.17348 1.00000 3.17348 1.00000
+ 303 3.24695 1.00000 3.24695 1.00000
+ 304 3.26363 1.00000 3.26363 1.00000
+ 305 3.36862 1.00000 3.36862 1.00000
+ 306 3.38213 1.00000 3.38213 1.00000
+ 307 3.43881 1.00000 3.43881 1.00000
+ 308 3.43957 1.00000 3.43957 1.00000
+ 309 3.50435 1.00000 3.50435 1.00000
+ 310 3.62152 1.00000 3.62152 1.00000
+ 311 3.63832 1.00000 3.63832 1.00000
+ 312 3.64256 1.00000 3.64256 1.00000
+ 313 3.72017 1.00000 3.72017 1.00000
+ 314 4.01143 1.00000 4.01143 1.00000
+ 315 4.04679 1.00000 4.04679 1.00000
+ 316 4.06919 1.00000 4.06919 1.00000
+ 317 4.11959 1.00000 4.11959 1.00000
+ 318 4.12297 1.00000 4.12297 1.00000
+ 319 4.12563 1.00000 4.12563 1.00000
+ 320 4.14280 1.00000 4.14280 1.00000
+ 321 4.15021 1.00000 4.15021 1.00000
+ 322 4.18708 1.00000 4.18708 1.00000
+ 323 4.19684 1.00000 4.19684 1.00000
+ 324 4.22702 1.00000 4.22702 1.00000
+ 325 4.23266 1.00000 4.23266 1.00000
+ 326 4.23577 1.00000 4.23577 1.00000
+ 327 4.26336 1.00000 4.26336 1.00000
+ 328 4.32171 1.00000 4.32171 1.00000
+ 329 4.32363 1.00000 4.32363 1.00000
+ 330 4.35612 1.00000 4.35612 1.00000
+ 331 4.36120 1.00000 4.36120 1.00000
+ 332 4.38060 1.00000 4.38060 1.00000
+ 333 4.39170 1.00000 4.39170 1.00000
+ 334 4.39903 1.00000 4.39903 1.00000
+ 335 4.40384 1.00000 4.40384 1.00000
+ 336 4.41337 1.00000 4.41337 1.00000
+ 337 4.44768 1.00000 4.44768 1.00000
+ 338 4.45982 1.00000 4.45982 1.00000
+ 339 4.46632 1.00000 4.46632 1.00000
+ 340 4.48116 1.00000 4.48116 1.00000
+ 341 4.48187 1.00000 4.48187 1.00000
+ 342 4.49834 1.00000 4.49834 1.00000
+ 343 4.53253 1.00000 4.53253 1.00000
+ 344 4.53820 1.00000 4.53820 1.00000
+ 345 4.55690 1.00000 4.55690 1.00000
+ 346 4.56395 1.00000 4.56395 1.00000
+ 347 4.57791 1.00000 4.57791 1.00000
+ 348 4.64835 1.00000 4.64835 1.00000
+ 349 4.65250 1.00000 4.65250 1.00000
+ 350 4.66348 1.00000 4.66348 1.00000
+ 351 4.67223 1.00000 4.67223 1.00000
+ 352 4.70298 1.00000 4.70298 1.00000
+ 353 4.70548 1.00000 4.70548 1.00000
+ 354 4.73696 1.00000 4.73696 1.00000
+ 355 4.75123 1.00000 4.75123 1.00000
+ 356 4.75733 1.00000 4.75733 1.00000
+ 357 4.76122 1.00000 4.76122 1.00000
+ 358 4.77086 1.00000 4.77086 1.00000
+ 359 4.79270 1.00000 4.79270 1.00000
+ 360 4.81920 1.00000 4.81920 1.00000
+ 361 4.84869 1.00000 4.84869 1.00000
+ 362 4.85183 1.00000 4.85183 1.00000
+ 363 4.91108 1.00000 4.91108 1.00000
+ 364 4.98258 1.00000 4.98258 1.00000
+ 365 4.98845 1.00000 4.98845 1.00000
+ 366 4.99538 1.00000 4.99538 1.00000
+ 367 5.00406 1.00000 5.00406 1.00000
+ 368 5.00821 1.00000 5.00821 1.00000
+ 369 5.01110 1.00000 5.01110 1.00000
+ 370 5.04118 1.00000 5.04118 1.00000
+ 371 5.06649 1.00000 5.06649 1.00000
+ 372 5.10521 1.00000 5.10521 1.00000
+ 373 5.18202 1.00000 5.18202 1.00000
+ 374 5.18469 1.00000 5.18469 1.00000
+ 375 5.22342 1.00000 5.22342 1.00000
+ 376 5.24496 1.00000 5.24496 1.00000
+ 377 5.28779 1.00000 5.28779 1.00000
+ 378 5.29502 1.00000 5.29502 1.00000
+ 379 5.33724 1.00000 5.33724 1.00000
+ 380 5.42634 1.00000 5.42634 1.00000
+ 381 5.44217 1.00000 5.44217 1.00000
+ 382 5.44937 1.00000 5.44937 1.00000
+ 383 5.45670 1.00000 5.45670 1.00000
+ 384 6.94015 1.00000 6.94015 1.00000
+ 385 9.36808 0.49959 9.36808 0.49959
+ 386 10.15248 0.00039 10.15248 0.00039
+ 387 10.48660 0.00001 10.48660 0.00001
+ 388 10.75262 0.00000 10.75262 0.00000
+ 389 11.79460 0.00000 11.79460 0.00000
+ 390 12.02585 0.00000 12.02585 0.00000
+ 391 12.24225 0.00000 12.24225 0.00000
+ 392 12.40153 0.00000 12.40153 0.00000
+ 393 12.40751 0.00000 12.40751 0.00000
+ 394 12.50613 0.00000 12.50613 0.00000
+ 395 12.59839 0.00000 12.59839 0.00000
+ 396 12.62178 0.00000 12.62178 0.00000
+ 397 12.71023 0.00000 12.71023 0.00000
+ 398 12.81910 0.00000 12.81910 0.00000
+ 399 13.01784 0.00000 13.01784 0.00000
+ 400 13.11919 0.00000 13.11919 0.00000
+ 401 13.25596 0.00000 13.25596 0.00000
+ 402 13.30687 0.00000 13.30687 0.00000
+ 403 13.49060 0.00000 13.49060 0.00000
+ 404 13.68683 0.00000 13.68683 0.00000
+ 405 13.76172 0.00000 13.76172 0.00000
+ 406 13.93609 0.00000 13.93609 0.00000
+ 407 14.01663 0.00000 14.01663 0.00000
+ 408 14.03062 0.00000 14.03062 0.00000
+ 409 14.08281 0.00000 14.08281 0.00000
+ 410 14.09541 0.00000 14.09541 0.00000
+ 411 14.10006 0.00000 14.10006 0.00000
+ 412 14.19741 0.00000 14.19741 0.00000
+ 413 14.35468 0.00000 14.35468 0.00000
+ 414 14.43750 0.00000 14.43750 0.00000
+ 415 14.47764 0.00000 14.47764 0.00000
+ 416 14.69033 0.00000 14.69033 0.00000
+ 417 14.73789 0.00000 14.73789 0.00000
+ 418 14.80809 0.00000 14.80809 0.00000
+ 419 14.81400 0.00000 14.81400 0.00000
+ 420 14.91259 0.00000 14.91259 0.00000
+ 421 15.02730 0.00000 15.02730 0.00000
+ 422 15.03739 0.00000 15.03739 0.00000
+ 423 15.05497 0.00000 15.05497 0.00000
+ 424 15.19886 0.00000 15.19886 0.00000
+ 425 15.23769 0.00000 15.23769 0.00000
+ 426 15.28698 0.00000 15.28698 0.00000
+ 427 15.45877 0.00000 15.45877 0.00000
+ 428 15.49744 0.00000 15.49744 0.00000
+ 429 15.50439 0.00000 15.50439 0.00000
+ 430 15.54173 0.00000 15.54173 0.00000
+ 431 15.59063 0.00000 15.59063 0.00000
+ 432 15.61591 0.00000 15.61591 0.00000
+ 433 15.71487 0.00000 15.71487 0.00000
+ 434 15.73775 0.00000 15.73775 0.00000
+ 435 15.83774 0.00000 15.83774 0.00000
+ 436 15.85066 0.00000 15.85066 0.00000
+ 437 15.96772 0.00000 15.96772 0.00000
+ 438 16.22370 0.00000 16.22370 0.00000
+ 439 16.25817 0.00000 16.25817 0.00000
+ 440 16.30801 0.00000 16.30801 0.00000
+ 441 16.36310 0.00000 16.36310 0.00000
+ 442 16.42209 0.00000 16.42209 0.00000
+ 443 16.43323 0.00000 16.43323 0.00000
+ 444 16.44627 0.00000 16.44627 0.00000
+ 445 16.47088 0.00000 16.47088 0.00000
+ 446 16.50251 0.00000 16.50251 0.00000
+ 447 16.58490 0.00000 16.58490 0.00000
+ 448 16.70336 0.00000 16.70336 0.00000
+ 449 16.70435 0.00000 16.70435 0.00000
+ 450 16.76151 0.00000 16.76151 0.00000
+ 451 16.76184 0.00000 16.76184 0.00000
+ 452 16.87842 0.00000 16.87842 0.00000
+ 453 16.92548 0.00000 16.92548 0.00000
+ 454 16.96756 0.00000 16.96756 0.00000
+ 455 16.97503 0.00000 16.97503 0.00000
+ 456 17.07771 0.00000 17.07771 0.00000
+ 457 17.09238 0.00000 17.09238 0.00000
+ 458 17.14086 0.00000 17.14086 0.00000
+ 459 17.14596 0.00000 17.14596 0.00000
+ 460 17.17446 0.00000 17.17446 0.00000
+ 461 17.17812 0.00000 17.17812 0.00000
+ 462 17.23556 0.00000 17.23556 0.00000
+ 463 17.29272 0.00000 17.29272 0.00000
+ 464 17.29285 0.00000 17.29285 0.00000
+ 465 17.31922 0.00000 17.31649 0.00000
+ 466 17.35494 0.00000 17.35429 0.00000
+
+Fermi level: 9.36791
+
+Gap: 2.428 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.05640 0.00848 -0.01636
+ 1 Mg -0.01820 -0.03843 0.07714
+ 2 Mg 0.01138 -0.02664 0.04404
+ 3 Mg -0.10416 0.08683 0.06311
+ 4 Mg 0.01820 0.03844 -0.07714
+ 5 Mg -0.03961 0.00390 0.01031
+ 6 Mg 0.05640 -0.00848 0.01636
+ 7 Mg -0.05114 0.04794 -0.05163
+ 8 Mg -0.02736 -0.01522 0.02666
+ 9 Mg 0.10417 -0.08682 -0.06311
+ 10 Mg -0.11322 -0.02965 0.06834
+ 11 Mg -0.01138 0.02664 -0.04404
+ 12 Mg -0.01861 -0.04575 -0.04566
+ 13 Mg -0.12073 -0.00989 0.06081
+ 14 Mg -0.02208 0.08688 -0.01340
+ 15 Mg 0.03641 -0.04803 0.00065
+ 16 Mg 0.02934 -0.05163 0.06367
+ 17 Mg -0.01250 -0.02013 0.05440
+ 18 Mg -0.05209 0.01172 -0.09078
+ 19 Mg 0.00549 0.05511 -0.02379
+ 20 Mg -0.03237 -0.08922 -0.08596
+ 21 Mg -0.02373 -0.02866 0.02564
+ 22 Mg 0.01691 0.04546 0.04660
+ 23 Mg -0.03754 0.02222 -0.02960
+ 24 Mg -0.00201 -0.01959 -0.00964
+ 25 Mg -0.04036 0.01782 0.00974
+ 26 Mg -0.08272 0.02138 -0.02142
+ 27 Mg -0.00549 -0.05511 0.02378
+ 28 Mg 0.05209 -0.01172 0.09078
+ 29 Mg -0.02934 0.05163 -0.06366
+ 30 Mg -0.03642 0.04803 -0.00065
+ 31 Mg 0.02208 -0.08689 0.01340
+ 32 Mg -0.08233 -0.11835 0.03985
+ 33 Mg 0.04036 -0.01782 -0.00974
+ 34 Mg 0.00201 0.01959 0.00964
+ 35 Mg -0.01691 -0.04546 -0.04660
+ 36 Mg 0.02372 0.02865 -0.02564
+ 37 Mg 0.03237 0.08923 0.08596
+ 38 Mg 0.02735 0.01522 -0.02666
+ 39 Mg 0.05114 -0.04794 0.05163
+ 40 Mg 0.08272 -0.02138 0.02142
+ 41 Mg 0.03961 -0.00390 -0.01031
+ 42 Mg 0.12072 0.00989 -0.06081
+ 43 Mg 0.01861 0.04575 0.04567
+ 44 Mg 0.08232 0.11835 -0.03984
+ 45 Mg 0.11322 0.02965 -0.06835
+ 46 Mg 0.01250 0.02013 -0.05440
+ 47 Mg 0.03754 -0.02222 0.02960
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.09836 0.04106 0.13139
+ 50 O 0.08939 0.07078 0.03714
+ 51 O 0.04919 -0.08609 0.22602
+ 52 O -0.01187 0.01697 0.06404
+ 53 O -0.02447 -0.00413 0.01351
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.08226 0.10895 -0.14863
+ 56 O 0.01187 -0.01697 -0.06403
+ 57 O -0.04423 -0.10030 -0.05623
+ 58 O -0.01968 -0.00332 0.01086
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O 0.19183 -0.06262 -0.00269
+ 61 O -0.08938 -0.07078 -0.03714
+ 62 O -0.00098 0.09265 0.08119
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.09837 -0.04107 -0.13138
+ 65 O -0.23576 -0.03985 0.13015
+ 66 O -0.19183 0.06262 0.00269
+ 67 O 0.01395 -0.22307 -0.04304
+ 68 O 0.09067 -0.09421 0.09056
+ 69 O -0.04918 0.08609 -0.22602
+ 70 O -0.02282 -0.00386 0.01260
+ 71 O -0.08227 -0.10896 0.14863
+ 72 O -0.03994 0.01461 -0.06787
+ 73 O -0.05354 0.10048 -0.11106
+ 74 O 0.02448 0.00414 -0.01351
+ 75 O -0.14756 -0.08264 0.00438
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.05466 -0.02821 -0.02731
+ 78 O 0.05354 -0.10048 0.11106
+ 79 O 0.03994 -0.01461 0.06787
+ 80 O 0.01968 0.00334 -0.01087
+ 81 O -0.18440 0.06324 -0.15137
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.03188 -0.05029 -0.10409
+ 84 O -0.09067 0.09420 -0.09056
+ 85 O -0.01395 0.22308 0.04303
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.23576 0.03985 -0.13015
+ 88 O -0.03188 0.05028 0.10409
+ 89 O 0.00098 -0.09265 -0.08119
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.02282 0.00386 -0.01260
+ 92 O 0.05466 0.02821 0.02731
+ 93 O 0.04423 0.10029 0.05623
+ 94 O 0.14757 0.08263 -0.00438
+ 95 O 0.18440 -0.06323 0.15138
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.266928 0.122810 7.765803 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.557200 -2.169827 7.094633 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.179352 5.256934 7.769014 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.401389 2.907001 7.047944 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.838475 0.136204 7.849384 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.645026 0.586063 6.333622 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.548202 -2.156433 7.178215 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.010665 -1.724888 5.713449 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.481205 -1.283524 4.246506 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.036062 5.227492 7.896074 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.592192 5.662569 6.431572 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.741901 2.877559 7.175004 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.817567 3.358966 5.678316 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.844857 3.771791 4.267099 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.471556 0.525312 6.449297 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.899279 0.978449 4.993460 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.725741 1.434988 3.535596 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.216781 -1.705361 5.705020 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.585926 -1.319705 4.280128 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000195 -0.826410 2.812215 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.583095 5.685117 6.419780 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.098056 6.225042 5.277176 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.540498 6.532051 3.528917 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.340923 3.316873 5.740208 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.867648 3.545044 4.468542 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.121883 4.027385 2.749700 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.046136 1.016459 4.974482 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437256 1.407446 3.592364 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.851525 1.900740 2.124451 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.163192 -0.853952 2.868983 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.538171 -0.397414 1.411119 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.034106 0.055724 -0.044718 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.231190 6.117820 4.988274 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.840608 6.721767 3.654879 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.148922 7.204107 1.936037 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.259223 4.217100 2.875662 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.816781 4.524110 1.127403 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.864370 5.064035 -0.015201 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.918656 1.864559 2.158073 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.426786 2.305924 0.691130 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.703666 -0.435424 1.430097 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.082476 -0.005028 0.070957 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.186220 6.977361 2.137480 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.536293 7.390185 0.726263 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.799887 4.631331 1.416305 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.310917 5.086582 -0.026993 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.533021 2.286396 0.699559 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.690155 7.432278 0.664371 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.314849 -0.189647 4.643859 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.474181 7.771574 3.934480 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.442215 4.951410 4.663863 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.091102 2.614974 3.951186 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.770528 -0.130243 4.576488 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.808998 7.665079 3.882447 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.939975 8.134177 2.453393 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.227020 8.531237 1.129178 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.601621 4.958593 4.560881 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015538 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.042707 2.664028 3.893992 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.556897 2.977578 2.470099 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.060250 3.497232 1.097167 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.877398 0.770683 1.760720 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.786594 1.147144 0.404560 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.676018 8.085123 2.510588 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.950491 8.708226 0.944598 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.664171 6.408435 8.161235 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.723490 5.797742 1.740716 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.993780 6.242451 0.367822 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.527723 3.084072 2.522132 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.010879 3.483874 1.047009 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.573677 1.280314 8.238574 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.207979 0.711278 1.828091 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.701310 1.206564 0.337138 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.500776 6.369368 8.217235 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.301224 6.854179 6.705444 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.729604 7.265277 5.357570 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.320346 5.790557 1.843698 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.833199 6.229901 0.329289 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.487966 1.279686 8.015390 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.210730 1.726058 6.782783 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.669216 2.040925 5.459981 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.349143 -0.566109 6.000019 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.949485 6.854807 6.928628 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.341525 7.251919 5.307412 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.275055 4.506701 6.036757 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.063325 1.765125 6.726783 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.508295 2.217915 5.275401 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.736141 -0.625529 6.067441 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.885527 4.519250 6.075289 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:17:09 69.416886 -2.22 +0.0000
+iter: 2 18:17:13 69.408821 -3.24 -3.03 -0.0000
+iter: 3 18:17:18 69.408528c -4.23 -3.04 -0.0000
+iter: 4 18:17:22 69.414382c -4.63 -3.04 -0.0000
+iter: 5 18:17:27 69.415031c -4.47 -3.32 -0.0000
+iter: 6 18:17:31 69.415681c -5.41 -3.62 -0.0000
+iter: 7 18:17:36 69.415687c -6.06 -3.74 -0.0000
+iter: 8 18:17:41 69.415878c -5.97 -3.93 -0.0000
+iter: 9 18:17:45 69.415888c -6.07 -4.18c -0.0000
+iter: 10 18:17:50 69.415902c -6.40 -4.25c -0.0000
+iter: 11 18:17:54 69.415909c -7.53c -4.63c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-0.952805, -7.050408, -3.884670) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1195.358905
+Potential: +1762.860814
+External: +0.000000
+XC: -507.754426
+Entropy (-ST): -0.139390
+Local: +9.738121
+SIC: +0.000000
+--------------------------
+Free energy: +69.346214
+Extrapolated: +69.415909
+
+Spin contamination: 0.000008 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.72461 1.00000 -68.72461 1.00000
+ 1 -67.26759 1.00000 -67.26759 1.00000
+ 2 -67.26741 1.00000 -67.26741 1.00000
+ 3 -67.24352 1.00000 -67.24352 1.00000
+ 4 -67.24348 1.00000 -67.24348 1.00000
+ 5 -67.24313 1.00000 -67.24313 1.00000
+ 6 -67.24260 1.00000 -67.24260 1.00000
+ 7 -66.80915 1.00000 -66.80915 1.00000
+ 8 -66.80828 1.00000 -66.80828 1.00000
+ 9 -66.80781 1.00000 -66.80781 1.00000
+ 10 -66.80745 1.00000 -66.80745 1.00000
+ 11 -66.71553 1.00000 -66.71553 1.00000
+ 12 -66.71427 1.00000 -66.71427 1.00000
+ 13 -66.71286 1.00000 -66.71286 1.00000
+ 14 -66.71232 1.00000 -66.71232 1.00000
+ 15 -66.71113 1.00000 -66.71113 1.00000
+ 16 -66.71110 1.00000 -66.71110 1.00000
+ 17 -66.71071 1.00000 -66.71071 1.00000
+ 18 -66.71064 1.00000 -66.71064 1.00000
+ 19 -66.70259 1.00000 -66.70259 1.00000
+ 20 -66.70193 1.00000 -66.70193 1.00000
+ 21 -66.70144 1.00000 -66.70144 1.00000
+ 22 -66.70142 1.00000 -66.70142 1.00000
+ 23 -66.69304 1.00000 -66.69304 1.00000
+ 24 -66.69278 1.00000 -66.69278 1.00000
+ 25 -66.69052 1.00000 -66.69052 1.00000
+ 26 -66.69013 1.00000 -66.69013 1.00000
+ 27 -66.67984 1.00000 -66.67984 1.00000
+ 28 -66.67831 1.00000 -66.67831 1.00000
+ 29 -66.67811 1.00000 -66.67811 1.00000
+ 30 -66.67691 1.00000 -66.67691 1.00000
+ 31 -66.65010 1.00000 -66.65010 1.00000
+ 32 -66.64987 1.00000 -66.64987 1.00000
+ 33 -66.64933 1.00000 -66.64933 1.00000
+ 34 -66.64928 1.00000 -66.64928 1.00000
+ 35 -66.59899 1.00000 -66.59899 1.00000
+ 36 -66.59849 1.00000 -66.59849 1.00000
+ 37 -66.59820 1.00000 -66.59820 1.00000
+ 38 -66.59811 1.00000 -66.59811 1.00000
+ 39 -66.57416 1.00000 -66.57416 1.00000
+ 40 -66.57402 1.00000 -66.57402 1.00000
+ 41 -66.57353 1.00000 -66.57353 1.00000
+ 42 -66.57323 1.00000 -66.57323 1.00000
+ 43 -66.47390 1.00000 -66.47390 1.00000
+ 44 -66.47326 1.00000 -66.47326 1.00000
+ 45 -66.47164 1.00000 -66.47164 1.00000
+ 46 -66.47159 1.00000 -66.47159 1.00000
+ 47 -66.46762 1.00000 -66.46762 1.00000
+ 48 -66.46756 1.00000 -66.46756 1.00000
+ 49 -35.48081 1.00000 -35.48081 1.00000
+ 50 -35.47162 1.00000 -35.47162 1.00000
+ 51 -35.46790 1.00000 -35.46790 1.00000
+ 52 -34.06472 1.00000 -34.06472 1.00000
+ 53 -34.05809 1.00000 -34.05809 1.00000
+ 54 -34.04104 1.00000 -34.04104 1.00000
+ 55 -34.03785 1.00000 -34.03785 1.00000
+ 56 -34.03335 1.00000 -34.03335 1.00000
+ 57 -34.03308 1.00000 -34.03308 1.00000
+ 58 -33.98138 1.00000 -33.98138 1.00000
+ 59 -33.98083 1.00000 -33.98083 1.00000
+ 60 -33.97033 1.00000 -33.97033 1.00000
+ 61 -33.96916 1.00000 -33.96916 1.00000
+ 62 -33.95576 1.00000 -33.95576 1.00000
+ 63 -33.95488 1.00000 -33.95488 1.00000
+ 64 -33.95424 1.00000 -33.95424 1.00000
+ 65 -33.95416 1.00000 -33.95416 1.00000
+ 66 -33.95092 1.00000 -33.95092 1.00000
+ 67 -33.94874 1.00000 -33.94874 1.00000
+ 68 -33.94836 1.00000 -33.94836 1.00000
+ 69 -33.94516 1.00000 -33.94516 1.00000
+ 70 -33.57003 1.00000 -33.57003 1.00000
+ 71 -33.56759 1.00000 -33.56759 1.00000
+ 72 -33.56459 1.00000 -33.56459 1.00000
+ 73 -33.56305 1.00000 -33.56305 1.00000
+ 74 -33.55922 1.00000 -33.55922 1.00000
+ 75 -33.55490 1.00000 -33.55490 1.00000
+ 76 -33.53947 1.00000 -33.53947 1.00000
+ 77 -33.53921 1.00000 -33.53921 1.00000
+ 78 -33.53852 1.00000 -33.53852 1.00000
+ 79 -33.53251 1.00000 -33.53251 1.00000
+ 80 -33.53191 1.00000 -33.53191 1.00000
+ 81 -33.53068 1.00000 -33.53068 1.00000
+ 82 -33.48782 1.00000 -33.48782 1.00000
+ 83 -33.48511 1.00000 -33.48511 1.00000
+ 84 -33.48302 1.00000 -33.48302 1.00000
+ 85 -33.48014 1.00000 -33.48014 1.00000
+ 86 -33.47820 1.00000 -33.47820 1.00000
+ 87 -33.47807 1.00000 -33.47807 1.00000
+ 88 -33.47170 1.00000 -33.47170 1.00000
+ 89 -33.47003 1.00000 -33.47003 1.00000
+ 90 -33.46961 1.00000 -33.46961 1.00000
+ 91 -33.46803 1.00000 -33.46803 1.00000
+ 92 -33.46652 1.00000 -33.46652 1.00000
+ 93 -33.46413 1.00000 -33.46413 1.00000
+ 94 -33.46366 1.00000 -33.46366 1.00000
+ 95 -33.46187 1.00000 -33.46187 1.00000
+ 96 -33.46038 1.00000 -33.46038 1.00000
+ 97 -33.45624 1.00000 -33.45624 1.00000
+ 98 -33.45552 1.00000 -33.45552 1.00000
+ 99 -33.45538 1.00000 -33.45538 1.00000
+ 100 -33.45220 1.00000 -33.45220 1.00000
+ 101 -33.45083 1.00000 -33.45083 1.00000
+ 102 -33.45030 1.00000 -33.45030 1.00000
+ 103 -33.44826 1.00000 -33.44826 1.00000
+ 104 -33.44664 1.00000 -33.44664 1.00000
+ 105 -33.44617 1.00000 -33.44617 1.00000
+ 106 -33.44425 1.00000 -33.44425 1.00000
+ 107 -33.44224 1.00000 -33.44224 1.00000
+ 108 -33.44204 1.00000 -33.44204 1.00000
+ 109 -33.44065 1.00000 -33.44065 1.00000
+ 110 -33.44056 1.00000 -33.44056 1.00000
+ 111 -33.43933 1.00000 -33.43933 1.00000
+ 112 -33.43885 1.00000 -33.43885 1.00000
+ 113 -33.43684 1.00000 -33.43684 1.00000
+ 114 -33.43598 1.00000 -33.43598 1.00000
+ 115 -33.43523 1.00000 -33.43523 1.00000
+ 116 -33.43483 1.00000 -33.43483 1.00000
+ 117 -33.43430 1.00000 -33.43430 1.00000
+ 118 -33.43033 1.00000 -33.43033 1.00000
+ 119 -33.42889 1.00000 -33.42889 1.00000
+ 120 -33.42833 1.00000 -33.42833 1.00000
+ 121 -33.42762 1.00000 -33.42762 1.00000
+ 122 -33.42726 1.00000 -33.42726 1.00000
+ 123 -33.42670 1.00000 -33.42670 1.00000
+ 124 -33.42580 1.00000 -33.42580 1.00000
+ 125 -33.41953 1.00000 -33.41953 1.00000
+ 126 -33.41902 1.00000 -33.41902 1.00000
+ 127 -33.41897 1.00000 -33.41897 1.00000
+ 128 -33.41837 1.00000 -33.41837 1.00000
+ 129 -33.41642 1.00000 -33.41642 1.00000
+ 130 -33.41436 1.00000 -33.41436 1.00000
+ 131 -33.41344 1.00000 -33.41344 1.00000
+ 132 -33.40904 1.00000 -33.40904 1.00000
+ 133 -33.40879 1.00000 -33.40879 1.00000
+ 134 -33.40635 1.00000 -33.40635 1.00000
+ 135 -33.40579 1.00000 -33.40579 1.00000
+ 136 -33.40454 1.00000 -33.40454 1.00000
+ 137 -33.40289 1.00000 -33.40289 1.00000
+ 138 -33.40031 1.00000 -33.40031 1.00000
+ 139 -33.39963 1.00000 -33.39963 1.00000
+ 140 -33.39200 1.00000 -33.39200 1.00000
+ 141 -33.38795 1.00000 -33.38795 1.00000
+ 142 -33.38532 1.00000 -33.38532 1.00000
+ 143 -33.38321 1.00000 -33.38321 1.00000
+ 144 -33.38149 1.00000 -33.38149 1.00000
+ 145 -33.38015 1.00000 -33.38015 1.00000
+ 146 -33.37985 1.00000 -33.37985 1.00000
+ 147 -33.37775 1.00000 -33.37775 1.00000
+ 148 -33.37717 1.00000 -33.37717 1.00000
+ 149 -33.37352 1.00000 -33.37352 1.00000
+ 150 -33.37154 1.00000 -33.37154 1.00000
+ 151 -33.37130 1.00000 -33.37130 1.00000
+ 152 -33.37053 1.00000 -33.37053 1.00000
+ 153 -33.37040 1.00000 -33.37040 1.00000
+ 154 -33.33859 1.00000 -33.33859 1.00000
+ 155 -33.33820 1.00000 -33.33820 1.00000
+ 156 -33.33817 1.00000 -33.33817 1.00000
+ 157 -33.33727 1.00000 -33.33727 1.00000
+ 158 -33.33237 1.00000 -33.33237 1.00000
+ 159 -33.33234 1.00000 -33.33234 1.00000
+ 160 -33.33163 1.00000 -33.33163 1.00000
+ 161 -33.33128 1.00000 -33.33128 1.00000
+ 162 -33.32819 1.00000 -33.32819 1.00000
+ 163 -33.32767 1.00000 -33.32767 1.00000
+ 164 -33.32718 1.00000 -33.32718 1.00000
+ 165 -33.32659 1.00000 -33.32659 1.00000
+ 166 -33.31692 1.00000 -33.31692 1.00000
+ 167 -33.31598 1.00000 -33.31598 1.00000
+ 168 -33.31265 1.00000 -33.31265 1.00000
+ 169 -33.31144 1.00000 -33.31144 1.00000
+ 170 -33.31140 1.00000 -33.31140 1.00000
+ 171 -33.31110 1.00000 -33.31110 1.00000
+ 172 -33.30650 1.00000 -33.30650 1.00000
+ 173 -33.30506 1.00000 -33.30506 1.00000
+ 174 -33.30204 1.00000 -33.30204 1.00000
+ 175 -33.30159 1.00000 -33.30159 1.00000
+ 176 -33.29992 1.00000 -33.29992 1.00000
+ 177 -33.29862 1.00000 -33.29862 1.00000
+ 178 -33.22334 1.00000 -33.22334 1.00000
+ 179 -33.22145 1.00000 -33.22145 1.00000
+ 180 -33.21358 1.00000 -33.21358 1.00000
+ 181 -33.21294 1.00000 -33.21294 1.00000
+ 182 -33.21186 1.00000 -33.21186 1.00000
+ 183 -33.21171 1.00000 -33.21171 1.00000
+ 184 -33.20595 1.00000 -33.20595 1.00000
+ 185 -33.20552 1.00000 -33.20552 1.00000
+ 186 -33.20542 1.00000 -33.20542 1.00000
+ 187 -33.20481 1.00000 -33.20481 1.00000
+ 188 -33.20312 1.00000 -33.20312 1.00000
+ 189 -33.20228 1.00000 -33.20228 1.00000
+ 190 -33.20171 1.00000 -33.20171 1.00000
+ 191 -33.20089 1.00000 -33.20089 1.00000
+ 192 -33.19566 1.00000 -33.19566 1.00000
+ 193 -33.19487 1.00000 -33.19487 1.00000
+ 194 -33.19270 1.00000 -33.19270 1.00000
+ 195 -33.19257 1.00000 -33.19257 1.00000
+ 196 -14.35685 1.00000 -14.35685 1.00000
+ 197 -13.92930 1.00000 -13.92930 1.00000
+ 198 -13.87355 1.00000 -13.87355 1.00000
+ 199 -13.86057 1.00000 -13.86057 1.00000
+ 200 -13.84910 1.00000 -13.84910 1.00000
+ 201 -13.84285 1.00000 -13.84285 1.00000
+ 202 -13.82297 1.00000 -13.82297 1.00000
+ 203 -13.75631 1.00000 -13.75631 1.00000
+ 204 -13.74483 1.00000 -13.74483 1.00000
+ 205 -13.72074 1.00000 -13.72074 1.00000
+ 206 -13.68100 1.00000 -13.68100 1.00000
+ 207 -13.66885 1.00000 -13.66885 1.00000
+ 208 -13.59455 1.00000 -13.59455 1.00000
+ 209 -13.58408 1.00000 -13.58408 1.00000
+ 210 -13.53748 1.00000 -13.53748 1.00000
+ 211 -13.52150 1.00000 -13.52150 1.00000
+ 212 -13.49654 1.00000 -13.49654 1.00000
+ 213 -13.45201 1.00000 -13.45201 1.00000
+ 214 -13.40263 1.00000 -13.40263 1.00000
+ 215 -13.36988 1.00000 -13.36988 1.00000
+ 216 -13.36128 1.00000 -13.36128 1.00000
+ 217 -13.34497 1.00000 -13.34497 1.00000
+ 218 -13.34337 1.00000 -13.34337 1.00000
+ 219 -13.32466 1.00000 -13.32466 1.00000
+ 220 -13.30919 1.00000 -13.30919 1.00000
+ 221 -13.30488 1.00000 -13.30488 1.00000
+ 222 -13.28380 1.00000 -13.28380 1.00000
+ 223 -13.28308 1.00000 -13.28308 1.00000
+ 224 -13.23801 1.00000 -13.23801 1.00000
+ 225 -13.22826 1.00000 -13.22826 1.00000
+ 226 -13.22075 1.00000 -13.22075 1.00000
+ 227 -13.20899 1.00000 -13.20899 1.00000
+ 228 -13.20642 1.00000 -13.20642 1.00000
+ 229 -13.19866 1.00000 -13.19866 1.00000
+ 230 -13.19207 1.00000 -13.19207 1.00000
+ 231 -13.17813 1.00000 -13.17813 1.00000
+ 232 -13.15779 1.00000 -13.15779 1.00000
+ 233 -13.14536 1.00000 -13.14536 1.00000
+ 234 -13.13028 1.00000 -13.13028 1.00000
+ 235 -13.12609 1.00000 -13.12609 1.00000
+ 236 -13.11354 1.00000 -13.11354 1.00000
+ 237 -13.11081 1.00000 -13.11081 1.00000
+ 238 -13.10689 1.00000 -13.10689 1.00000
+ 239 -13.07492 1.00000 -13.07492 1.00000
+ 240 -13.05594 1.00000 -13.05594 1.00000
+ 241 -13.04759 1.00000 -13.04759 1.00000
+ 242 -13.00107 1.00000 -13.00107 1.00000
+ 243 0.42625 1.00000 0.42625 1.00000
+ 244 0.43834 1.00000 0.43834 1.00000
+ 245 0.44785 1.00000 0.44785 1.00000
+ 246 0.51711 1.00000 0.51711 1.00000
+ 247 0.92410 1.00000 0.92410 1.00000
+ 248 0.92989 1.00000 0.92989 1.00000
+ 249 0.93856 1.00000 0.93856 1.00000
+ 250 0.95567 1.00000 0.95567 1.00000
+ 251 1.23850 1.00000 1.23850 1.00000
+ 252 1.27461 1.00000 1.27461 1.00000
+ 253 1.35678 1.00000 1.35678 1.00000
+ 254 1.39750 1.00000 1.39750 1.00000
+ 255 1.41647 1.00000 1.41647 1.00000
+ 256 1.46477 1.00000 1.46477 1.00000
+ 257 1.49362 1.00000 1.49362 1.00000
+ 258 1.50907 1.00000 1.50907 1.00000
+ 259 1.54185 1.00000 1.54185 1.00000
+ 260 1.56786 1.00000 1.56786 1.00000
+ 261 1.58081 1.00000 1.58081 1.00000
+ 262 1.60585 1.00000 1.60585 1.00000
+ 263 1.61064 1.00000 1.61064 1.00000
+ 264 1.64253 1.00000 1.64253 1.00000
+ 265 1.64741 1.00000 1.64741 1.00000
+ 266 1.65195 1.00000 1.65195 1.00000
+ 267 1.65210 1.00000 1.65210 1.00000
+ 268 1.69129 1.00000 1.69129 1.00000
+ 269 1.73660 1.00000 1.73660 1.00000
+ 270 1.76982 1.00000 1.76982 1.00000
+ 271 1.80416 1.00000 1.80416 1.00000
+ 272 1.83563 1.00000 1.83563 1.00000
+ 273 1.83717 1.00000 1.83717 1.00000
+ 274 1.86707 1.00000 1.86707 1.00000
+ 275 1.87910 1.00000 1.87910 1.00000
+ 276 1.99076 1.00000 1.99076 1.00000
+ 277 2.07322 1.00000 2.07322 1.00000
+ 278 2.09690 1.00000 2.09690 1.00000
+ 279 2.14036 1.00000 2.14036 1.00000
+ 280 2.17910 1.00000 2.17910 1.00000
+ 281 2.18885 1.00000 2.18885 1.00000
+ 282 2.25395 1.00000 2.25395 1.00000
+ 283 2.28857 1.00000 2.28857 1.00000
+ 284 2.38740 1.00000 2.38740 1.00000
+ 285 2.43171 1.00000 2.43171 1.00000
+ 286 2.49145 1.00000 2.49145 1.00000
+ 287 2.50903 1.00000 2.50903 1.00000
+ 288 2.52078 1.00000 2.52078 1.00000
+ 289 2.55049 1.00000 2.55049 1.00000
+ 290 2.56745 1.00000 2.56745 1.00000
+ 291 2.58020 1.00000 2.58020 1.00000
+ 292 2.66104 1.00000 2.66104 1.00000
+ 293 2.71414 1.00000 2.71414 1.00000
+ 294 2.72879 1.00000 2.72879 1.00000
+ 295 2.79154 1.00000 2.79154 1.00000
+ 296 2.82620 1.00000 2.82620 1.00000
+ 297 2.85294 1.00000 2.85294 1.00000
+ 298 2.89463 1.00000 2.89463 1.00000
+ 299 2.98907 1.00000 2.98907 1.00000
+ 300 3.02729 1.00000 3.02729 1.00000
+ 301 3.04243 1.00000 3.04243 1.00000
+ 302 3.17126 1.00000 3.17126 1.00000
+ 303 3.24391 1.00000 3.24391 1.00000
+ 304 3.26298 1.00000 3.26298 1.00000
+ 305 3.37063 1.00000 3.37063 1.00000
+ 306 3.38720 1.00000 3.38720 1.00000
+ 307 3.43832 1.00000 3.43832 1.00000
+ 308 3.43882 1.00000 3.43882 1.00000
+ 309 3.50910 1.00000 3.50910 1.00000
+ 310 3.61067 1.00000 3.61067 1.00000
+ 311 3.63663 1.00000 3.63663 1.00000
+ 312 3.66735 1.00000 3.66735 1.00000
+ 313 3.73072 1.00000 3.73072 1.00000
+ 314 4.00075 1.00000 4.00075 1.00000
+ 315 4.03642 1.00000 4.03642 1.00000
+ 316 4.06538 1.00000 4.06538 1.00000
+ 317 4.12041 1.00000 4.12041 1.00000
+ 318 4.12281 1.00000 4.12281 1.00000
+ 319 4.12588 1.00000 4.12588 1.00000
+ 320 4.14554 1.00000 4.14554 1.00000
+ 321 4.14710 1.00000 4.14710 1.00000
+ 322 4.18134 1.00000 4.18134 1.00000
+ 323 4.18664 1.00000 4.18664 1.00000
+ 324 4.22663 1.00000 4.22663 1.00000
+ 325 4.23672 1.00000 4.23672 1.00000
+ 326 4.24660 1.00000 4.24660 1.00000
+ 327 4.26384 1.00000 4.26384 1.00000
+ 328 4.31778 1.00000 4.31778 1.00000
+ 329 4.34294 1.00000 4.34294 1.00000
+ 330 4.35683 1.00000 4.35683 1.00000
+ 331 4.36161 1.00000 4.36161 1.00000
+ 332 4.38758 1.00000 4.38758 1.00000
+ 333 4.39454 1.00000 4.39454 1.00000
+ 334 4.40397 1.00000 4.40397 1.00000
+ 335 4.41123 1.00000 4.41123 1.00000
+ 336 4.41200 1.00000 4.41200 1.00000
+ 337 4.45105 1.00000 4.45105 1.00000
+ 338 4.45661 1.00000 4.45661 1.00000
+ 339 4.45709 1.00000 4.45709 1.00000
+ 340 4.48160 1.00000 4.48160 1.00000
+ 341 4.48551 1.00000 4.48551 1.00000
+ 342 4.50290 1.00000 4.50290 1.00000
+ 343 4.52584 1.00000 4.52584 1.00000
+ 344 4.53991 1.00000 4.53991 1.00000
+ 345 4.56319 1.00000 4.56319 1.00000
+ 346 4.56923 1.00000 4.56923 1.00000
+ 347 4.57345 1.00000 4.57345 1.00000
+ 348 4.63311 1.00000 4.63311 1.00000
+ 349 4.64202 1.00000 4.64202 1.00000
+ 350 4.66780 1.00000 4.66780 1.00000
+ 351 4.66958 1.00000 4.66958 1.00000
+ 352 4.69164 1.00000 4.69164 1.00000
+ 353 4.72341 1.00000 4.72341 1.00000
+ 354 4.73706 1.00000 4.73706 1.00000
+ 355 4.75161 1.00000 4.75161 1.00000
+ 356 4.75208 1.00000 4.75208 1.00000
+ 357 4.76217 1.00000 4.76217 1.00000
+ 358 4.77566 1.00000 4.77566 1.00000
+ 359 4.79137 1.00000 4.79137 1.00000
+ 360 4.82805 1.00000 4.82805 1.00000
+ 361 4.84840 1.00000 4.84840 1.00000
+ 362 4.85295 1.00000 4.85295 1.00000
+ 363 4.91070 1.00000 4.91070 1.00000
+ 364 4.97696 1.00000 4.97696 1.00000
+ 365 4.98643 1.00000 4.98643 1.00000
+ 366 4.98934 1.00000 4.98934 1.00000
+ 367 5.00028 1.00000 5.00028 1.00000
+ 368 5.01146 1.00000 5.01146 1.00000
+ 369 5.01241 1.00000 5.01241 1.00000
+ 370 5.05587 1.00000 5.05587 1.00000
+ 371 5.07202 1.00000 5.07202 1.00000
+ 372 5.10448 1.00000 5.10448 1.00000
+ 373 5.18808 1.00000 5.18808 1.00000
+ 374 5.18946 1.00000 5.18946 1.00000
+ 375 5.22291 1.00000 5.22291 1.00000
+ 376 5.24504 1.00000 5.24504 1.00000
+ 377 5.29764 1.00000 5.29764 1.00000
+ 378 5.29845 1.00000 5.29845 1.00000
+ 379 5.33348 1.00000 5.33348 1.00000
+ 380 5.42926 1.00000 5.42926 1.00000
+ 381 5.44031 1.00000 5.44031 1.00000
+ 382 5.44948 1.00000 5.44948 1.00000
+ 383 5.45885 1.00000 5.45885 1.00000
+ 384 6.89805 1.00000 6.89805 1.00000
+ 385 9.35739 0.49958 9.35739 0.49958
+ 386 10.14026 0.00040 10.14026 0.00040
+ 387 10.43439 0.00002 10.43439 0.00002
+ 388 10.61726 0.00000 10.61726 0.00000
+ 389 11.80429 0.00000 11.80429 0.00000
+ 390 12.03619 0.00000 12.03619 0.00000
+ 391 12.28559 0.00000 12.28559 0.00000
+ 392 12.41095 0.00000 12.41095 0.00000
+ 393 12.41693 0.00000 12.41693 0.00000
+ 394 12.51026 0.00000 12.51026 0.00000
+ 395 12.62559 0.00000 12.62559 0.00000
+ 396 12.66005 0.00000 12.66005 0.00000
+ 397 12.68093 0.00000 12.68093 0.00000
+ 398 12.83192 0.00000 12.83192 0.00000
+ 399 12.99809 0.00000 12.99809 0.00000
+ 400 13.06668 0.00000 13.06668 0.00000
+ 401 13.25086 0.00000 13.25086 0.00000
+ 402 13.26600 0.00000 13.26600 0.00000
+ 403 13.50274 0.00000 13.50274 0.00000
+ 404 13.70034 0.00000 13.70034 0.00000
+ 405 13.71143 0.00000 13.71143 0.00000
+ 406 13.93348 0.00000 13.93348 0.00000
+ 407 14.01253 0.00000 14.01253 0.00000
+ 408 14.03229 0.00000 14.03229 0.00000
+ 409 14.06759 0.00000 14.06759 0.00000
+ 410 14.11305 0.00000 14.11305 0.00000
+ 411 14.11597 0.00000 14.11597 0.00000
+ 412 14.16116 0.00000 14.16116 0.00000
+ 413 14.35987 0.00000 14.35987 0.00000
+ 414 14.44144 0.00000 14.44144 0.00000
+ 415 14.51700 0.00000 14.51700 0.00000
+ 416 14.69499 0.00000 14.69499 0.00000
+ 417 14.72075 0.00000 14.72075 0.00000
+ 418 14.81297 0.00000 14.81297 0.00000
+ 419 14.85596 0.00000 14.85596 0.00000
+ 420 14.90208 0.00000 14.90208 0.00000
+ 421 14.99911 0.00000 14.99911 0.00000
+ 422 15.01348 0.00000 15.01348 0.00000
+ 423 15.09762 0.00000 15.09762 0.00000
+ 424 15.24356 0.00000 15.24356 0.00000
+ 425 15.28444 0.00000 15.28444 0.00000
+ 426 15.34974 0.00000 15.34974 0.00000
+ 427 15.46758 0.00000 15.46758 0.00000
+ 428 15.47430 0.00000 15.47430 0.00000
+ 429 15.48619 0.00000 15.48619 0.00000
+ 430 15.53650 0.00000 15.53650 0.00000
+ 431 15.54995 0.00000 15.54995 0.00000
+ 432 15.61631 0.00000 15.61631 0.00000
+ 433 15.68671 0.00000 15.68671 0.00000
+ 434 15.72178 0.00000 15.72178 0.00000
+ 435 15.83934 0.00000 15.83934 0.00000
+ 436 15.87561 0.00000 15.87561 0.00000
+ 437 15.94551 0.00000 15.94551 0.00000
+ 438 16.23653 0.00000 16.23653 0.00000
+ 439 16.26863 0.00000 16.26863 0.00000
+ 440 16.32856 0.00000 16.32856 0.00000
+ 441 16.36996 0.00000 16.36996 0.00000
+ 442 16.38071 0.00000 16.38071 0.00000
+ 443 16.45747 0.00000 16.45747 0.00000
+ 444 16.48374 0.00000 16.48374 0.00000
+ 445 16.49405 0.00000 16.49405 0.00000
+ 446 16.53942 0.00000 16.53942 0.00000
+ 447 16.58014 0.00000 16.58014 0.00000
+ 448 16.64808 0.00000 16.64808 0.00000
+ 449 16.73760 0.00000 16.73760 0.00000
+ 450 16.74413 0.00000 16.74413 0.00000
+ 451 16.75060 0.00000 16.75060 0.00000
+ 452 16.86588 0.00000 16.86588 0.00000
+ 453 16.95391 0.00000 16.95391 0.00000
+ 454 16.96516 0.00000 16.96516 0.00000
+ 455 16.99657 0.00000 16.99657 0.00000
+ 456 17.08393 0.00000 17.08393 0.00000
+ 457 17.09530 0.00000 17.09530 0.00000
+ 458 17.12064 0.00000 17.12064 0.00000
+ 459 17.15652 0.00000 17.15652 0.00000
+ 460 17.16189 0.00000 17.16189 0.00000
+ 461 17.17120 0.00000 17.17120 0.00000
+ 462 17.24925 0.00000 17.24925 0.00000
+ 463 17.29156 0.00000 17.29156 0.00000
+ 464 17.29793 0.00000 17.29793 0.00000
+ 465 17.33810 0.00000 17.33635 0.00000
+ 466 17.35837 0.00000 17.35834 0.00000
+
+Fermi level: 9.35723
+
+Gap: 2.459 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00651 -0.01038 -0.00369
+ 1 Mg 0.00452 -0.01064 0.02026
+ 2 Mg 0.00788 -0.00425 -0.00161
+ 3 Mg -0.01095 0.01789 0.00640
+ 4 Mg -0.00451 0.01064 -0.02026
+ 5 Mg -0.00875 -0.00317 -0.00745
+ 6 Mg 0.00651 0.01038 0.00369
+ 7 Mg -0.00773 0.01034 -0.01767
+ 8 Mg 0.00099 0.00186 0.01173
+ 9 Mg 0.01095 -0.01789 -0.00640
+ 10 Mg -0.00748 -0.00369 0.00952
+ 11 Mg -0.00789 0.00425 0.00161
+ 12 Mg 0.00372 -0.00115 -0.01944
+ 13 Mg -0.01256 0.00030 0.00154
+ 14 Mg -0.00125 0.00841 0.00032
+ 15 Mg 0.00976 0.00279 -0.00300
+ 16 Mg 0.01339 -0.00938 0.01455
+ 17 Mg -0.00283 0.00880 0.00884
+ 18 Mg -0.01327 0.00908 -0.02126
+ 19 Mg 0.00807 0.00022 -0.00685
+ 20 Mg -0.00502 -0.00730 -0.01132
+ 21 Mg 0.01609 -0.00144 0.00522
+ 22 Mg 0.01766 0.00476 0.00763
+ 23 Mg 0.00420 0.00629 -0.00506
+ 24 Mg 0.00349 0.00338 0.00736
+ 25 Mg 0.00336 0.00473 -0.01596
+ 26 Mg -0.01722 0.00849 -0.01325
+ 27 Mg -0.00807 -0.00022 0.00685
+ 28 Mg 0.01327 -0.00908 0.02126
+ 29 Mg -0.01339 0.00938 -0.01455
+ 30 Mg -0.00977 -0.00279 0.00300
+ 31 Mg 0.00125 -0.00841 -0.00032
+ 32 Mg -0.00623 -0.02079 0.00309
+ 33 Mg -0.00336 -0.00473 0.01596
+ 34 Mg -0.00349 -0.00338 -0.00735
+ 35 Mg -0.01766 -0.00476 -0.00763
+ 36 Mg -0.01609 0.00144 -0.00522
+ 37 Mg 0.00502 0.00731 0.01133
+ 38 Mg -0.00099 -0.00186 -0.01173
+ 39 Mg 0.00773 -0.01034 0.01767
+ 40 Mg 0.01722 -0.00849 0.01325
+ 41 Mg 0.00875 0.00317 0.00745
+ 42 Mg 0.01256 -0.00030 -0.00154
+ 43 Mg -0.00372 0.00115 0.01944
+ 44 Mg 0.00623 0.02079 -0.00309
+ 45 Mg 0.00748 0.00369 -0.00952
+ 46 Mg 0.00283 -0.00880 -0.00884
+ 47 Mg -0.00420 -0.00629 0.00506
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.02684 0.02296 -0.00108
+ 50 O 0.00610 0.01450 0.00385
+ 51 O 0.00799 -0.01765 0.04540
+ 52 O -0.00842 0.01614 -0.01041
+ 53 O -0.02361 -0.00399 0.01304
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.03685 0.00029 -0.01426
+ 56 O 0.00841 -0.01614 0.01041
+ 57 O -0.00180 0.00280 -0.01449
+ 58 O 0.02713 0.00459 -0.01498
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O 0.03031 0.01106 -0.02282
+ 61 O -0.00610 -0.01450 -0.00385
+ 62 O 0.01181 -0.00111 0.00896
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.02684 -0.02296 0.00108
+ 65 O 0.00178 0.00030 -0.00098
+ 66 O -0.03030 -0.01106 0.02282
+ 67 O -0.00016 -0.04296 -0.01345
+ 68 O -0.00101 -0.00128 0.02279
+ 69 O -0.00799 0.01765 -0.04539
+ 70 O -0.03218 -0.00544 0.01776
+ 71 O -0.03685 -0.00029 0.01426
+ 72 O -0.00983 -0.03721 -0.02919
+ 73 O -0.01970 -0.00222 -0.01135
+ 74 O 0.02362 0.00399 -0.01303
+ 75 O -0.00671 -0.02863 0.01960
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O 0.00851 -0.01612 0.01036
+ 78 O 0.01970 0.00222 0.01135
+ 79 O 0.00983 0.03721 0.02919
+ 80 O -0.02713 -0.00458 0.01497
+ 81 O -0.03807 0.01257 -0.02879
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.00353 -0.01288 -0.00917
+ 84 O 0.00101 0.00128 -0.02279
+ 85 O 0.00016 0.04296 0.01345
+ 86 O -0.00000 0.00000 0.00000
+ 87 O -0.00178 -0.00030 0.00098
+ 88 O -0.00353 0.01287 0.00917
+ 89 O -0.01181 0.00111 -0.00896
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.03218 0.00544 -0.01776
+ 92 O -0.00851 0.01612 -0.01036
+ 93 O 0.00180 -0.00280 0.01449
+ 94 O 0.00671 0.02863 -0.01960
+ 95 O 0.03807 -0.01257 0.02879
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 11.560 11.403 0.8% |
+ Symmetrize density: 0.157 0.157 0.0% |
+Forces: 76.527 76.527 5.2% |-|
+Hamiltonian: 26.552 0.044 0.0% |
+ Atomic: 14.943 0.664 0.0% |
+ XC Correction: 14.280 14.280 1.0% |
+ Calculate atomic Hamiltonians: 9.212 9.212 0.6% |
+ Communicate: 0.003 0.003 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.011 0.011 0.0% |
+ XC 3D grid: 2.338 2.338 0.2% |
+LCAO initialization: 10.791 0.055 0.0% |
+ LCAO eigensolver: 1.345 0.002 0.0% |
+ Calculate projections: 0.015 0.015 0.0% |
+ DenseAtomicCorrection: 0.010 0.010 0.0% |
+ Distribute overlap matrix: 0.028 0.028 0.0% |
+ Orbital Layouts: 0.180 0.180 0.0% |
+ Potential matrix: 1.109 1.109 0.1% |
+ LCAO to grid: 8.832 8.832 0.6% |
+ Set positions (LCAO WFS): 0.560 0.088 0.0% |
+ Basic WFS set positions: 0.004 0.004 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.210 0.210 0.0% |
+ ST tci: 0.119 0.119 0.0% |
+ mktci: 0.138 0.138 0.0% |
+PWDescriptor: 0.362 0.362 0.0% |
+Redistribute: 0.106 0.106 0.0% |
+SCF-cycle: 1331.335 0.525 0.0% |
+ Davidson: 967.471 206.767 14.0% |-----|
+ Apply H: 42.467 41.280 2.8% ||
+ HMM T: 1.187 1.187 0.1% |
+ Subspace diag: 123.168 0.112 0.0% |
+ calc_h_matrix: 63.416 22.219 1.5% ||
+ Apply H: 41.197 40.052 2.7% ||
+ HMM T: 1.146 1.146 0.1% |
+ diagonalize: 31.208 31.208 2.1% ||
+ rotate_psi: 28.433 28.433 1.9% ||
+ calc. matrices: 213.859 130.533 8.8% |---|
+ Apply H: 83.326 80.806 5.5% |-|
+ HMM T: 2.519 2.519 0.2% |
+ diagonalize: 319.717 319.717 21.6% |--------|
+ rotate_psi: 61.493 61.493 4.1% |-|
+ Density: 119.349 0.006 0.0% |
+ Atomic density matrices: 2.659 2.659 0.2% |
+ Mix: 87.538 87.538 5.9% |-|
+ Multipole moments: 0.128 0.128 0.0% |
+ Pseudo density: 29.018 27.474 1.9% ||
+ Symmetrize density: 1.543 1.543 0.1% |
+ Hamiltonian: 236.508 0.448 0.0% |
+ Atomic: 131.810 1.993 0.1% |
+ XC Correction: 129.818 129.818 8.8% |---|
+ Calculate atomic Hamiltonians: 82.230 82.230 5.5% |-|
+ Communicate: 0.034 0.034 0.0% |
+ Poisson: 0.119 0.119 0.0% |
+ XC 3D grid: 21.867 21.867 1.5% ||
+ Orthonormalize: 7.483 0.018 0.0% |
+ calc_s_matrix: 1.281 1.281 0.1% |
+ inverse-cholesky: 0.450 0.450 0.0% |
+ projections: 4.154 4.154 0.3% |
+ rotate_psi_s: 1.580 1.580 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 24.781 24.781 1.7% ||
+-------------------------------------------------------------------
+Total: 1482.016 100.0%
+
+Memory usage: 542.07 MiB
+Date: Thu Jun 18 18:17:57 2026
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relax.py b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relax.py
new file mode 100644
index 000000000..05edd2b57
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=250),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=1,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relax.traj b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relax.traj
new file mode 100644
index 000000000..9293a8c8b
Binary files /dev/null and b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relaxed.gpw.gz
new file mode 100644
index 000000000..01d8976fd
Binary files /dev/null and b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/structure.cif b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/structure.cif
new file mode 100644
index 000000000..48de68fdb
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1/structure.cif
@@ -0,0 +1,122 @@
+# generated using pymatgen
+data_Mg49O47
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.31235182
+_cell_length_b 10.31235182
+_cell_length_c 10.31235182
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg49O47
+_chemical_formula_sum 'Mg49 O47'
+_cell_volume 895.42153200
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.00000000 0.00000000 0.00000000 1.0
+ Mg Mg32 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg33 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg34 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg35 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg36 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg37 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg38 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg39 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg40 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg41 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg42 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg43 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg44 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg45 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg46 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg47 1 0.91666667 0.75000000 0.08333333 1.0
+ Mg Mg48 1 0.37500000 0.62500000 0.37500000 1.0
+ O O49 1 0.70833333 0.12500000 0.54166667 1.0
+ O O50 1 0.79166667 0.87500000 0.45833333 1.0
+ O O51 1 0.70833333 0.62500000 0.54166667 1.0
+ O O52 1 0.79166667 0.37500000 0.45833333 1.0
+ O O53 1 0.20833333 0.12500000 0.54166667 1.0
+ O O54 1 0.87500000 0.12500000 0.37500000 1.0
+ O O55 1 0.29166667 0.87500000 0.45833333 1.0
+ O O56 1 0.95833333 0.87500000 0.29166667 1.0
+ O O57 1 0.62500000 0.87500000 0.12500000 1.0
+ O O58 1 0.20833333 0.62500000 0.54166667 1.0
+ O O59 1 0.87500000 0.62500000 0.37500000 1.0
+ O O60 1 0.29166667 0.37500000 0.45833333 1.0
+ O O61 1 0.95833333 0.37500000 0.29166667 1.0
+ O O62 1 0.62500000 0.37500000 0.12500000 1.0
+ O O63 1 0.37500000 0.12500000 0.37500000 1.0
+ O O64 1 0.04166667 0.12500000 0.20833333 1.0
+ O O65 1 0.70833333 0.12500000 0.04166667 1.0
+ O O66 1 0.45833333 0.87500000 0.29166667 1.0
+ O O67 1 0.12500000 0.87500000 0.12500000 1.0
+ O O68 1 0.79166667 0.87500000 0.95833333 1.0
+ O O69 1 0.04166667 0.62500000 0.20833333 1.0
+ O O70 1 0.70833333 0.62500000 0.04166667 1.0
+ O O71 1 0.45833333 0.37500000 0.29166667 1.0
+ O O72 1 0.12500000 0.37500000 0.12500000 1.0
+ O O73 1 0.79166667 0.37500000 0.95833333 1.0
+ O O74 1 0.54166667 0.12500000 0.20833333 1.0
+ O O75 1 0.20833333 0.12500000 0.04166667 1.0
+ O O76 1 0.87500000 0.12500000 0.87500000 1.0
+ O O77 1 0.29166667 0.87500000 0.95833333 1.0
+ O O78 1 0.95833333 0.87500000 0.79166667 1.0
+ O O79 1 0.62500000 0.87500000 0.62500000 1.0
+ O O80 1 0.54166667 0.62500000 0.20833333 1.0
+ O O81 1 0.20833333 0.62500000 0.04166667 1.0
+ O O82 1 0.87500000 0.62500000 0.87500000 1.0
+ O O83 1 0.29166667 0.37500000 0.95833333 1.0
+ O O84 1 0.95833333 0.37500000 0.79166667 1.0
+ O O85 1 0.62500000 0.37500000 0.62500000 1.0
+ O O86 1 0.37500000 0.12500000 0.87500000 1.0
+ O O87 1 0.04166667 0.12500000 0.70833333 1.0
+ O O88 1 0.45833333 0.87500000 0.79166667 1.0
+ O O89 1 0.12500000 0.87500000 0.62500000 1.0
+ O O90 1 0.37500000 0.62500000 0.87500000 1.0
+ O O91 1 0.04166667 0.62500000 0.70833333 1.0
+ O O92 1 0.45833333 0.37500000 0.79166667 1.0
+ O O93 1 0.12500000 0.37500000 0.62500000 1.0
+ O O94 1 0.54166667 0.12500000 0.70833333 1.0
+ O O95 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/gpaw_output.txt b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/gpaw_output.txt
new file mode 100644
index 000000000..a787e398b
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/gpaw_output.txt
@@ -0,0 +1,1013 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 22 09:46:10 2026
+Arch: x86_64
+Pid: 201693
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 1
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 250.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -362952.657698 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 0 1)
+ ( 0 1 0) ( 0 1 0)
+ ( 0 0 1) ( 1 0 0)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 250.000 eV
+ Number of coefficients: 8021 (reduced to 4011)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 40*40*40 grid
+ Fine grid: 80*80*80 grid
+ Total Charge: 1.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 80*80*80 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 1.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 177.19 MiB
+ Calculator: 35.83 MiB
+ Density: 4.32 MiB
+ Arrays: 2.14 MiB
+ Localized functions: 1.33 MiB
+ Mixer: 0.85 MiB
+ Hamiltonian: 1.62 MiB
+ Arrays: 1.59 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 29.89 MiB
+ Arrays psit_nG: 7.15 MiB
+ Eigensolver: 20.27 MiB
+ Projections: 1.11 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.28 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 96
+Number of atomic orbitals: 580
+Number of bands in calculation: 467
+Number of valence electrons: 771
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 467 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296813 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156176 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437451 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859363 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718725 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718725 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859363 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437451 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.859363 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718725 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.156176 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296813 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.859363 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015539 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437451 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859363 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156176 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578088 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.156176 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.000000 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296813 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.718725 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015539 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437451 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734264 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156176 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.578088 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874901 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593627 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.734264 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296813 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.296813 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.437451 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.156176 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.859363 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.859363 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.874901 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.296813 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.718725 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000000 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.734264 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156176 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.859363 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874901 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.718725 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859363 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718725 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.718725 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015539 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.578088 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.000000 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.296813 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.718725 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437451 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.296813 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718725 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.437451 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859363 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156176 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437451 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.859363 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.437451 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296813 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.000000 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.718725 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859363 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 09:46:30 49.587751 +0.0000
+iter: 2 09:46:35 51.567542 -1.49 -1.10 -0.0000
+iter: 3 09:46:39 71.835737 -1.79 -1.13 -0.0000
+iter: 4 09:46:44 73.300277 -2.24 -1.54 -0.0000
+iter: 5 09:46:49 75.267032 -2.18 -1.92 -0.0000
+iter: 6 09:46:53 75.339660 -2.75 -2.18 -0.0000
+iter: 7 09:46:58 75.322860c -3.37 -2.31 -0.0000
+iter: 8 09:47:03 75.394323c -3.42 -2.51 +0.0000
+iter: 9 09:47:08 75.393976c -4.73 -2.97 +0.0000
+iter: 10 09:47:13 75.397187c -4.74 -2.99 +0.0000
+iter: 11 09:47:17 75.397047c -5.49 -3.19 +0.0000
+iter: 12 09:47:22 75.396335c -6.44 -3.42 +0.0000
+iter: 13 09:47:27 75.396381c -6.17 -3.49 +0.0000
+iter: 14 09:47:31 75.396776c -6.04 -3.56 +0.0000
+iter: 15 09:47:36 75.396900c -6.64 -3.61 +0.0000
+iter: 16 09:47:41 75.396711c -7.13 -3.63 +0.0000
+iter: 17 09:47:46 75.396673c -7.02 -3.68 +0.0000
+iter: 18 09:47:50 75.396785c -7.49c -3.73 +0.0000
+iter: 19 09:47:55 75.396803c -7.16 -3.75 +0.0000
+iter: 20 09:47:59 75.396708c -7.53c -3.75 +0.0000
+iter: 21 09:48:04 75.396664c -7.06 -3.78 +0.0000
+iter: 22 09:48:09 75.396813c -7.17 -3.85 +0.0000
+iter: 23 09:48:13 75.396795c -7.91c -3.92 +0.0000
+iter: 24 09:48:18 75.396670c -7.51c -3.95 +0.0000
+iter: 25 09:48:22 75.396716c -6.57 -4.03c +0.0000
+iter: 26 09:48:27 75.396692c -7.69c -4.33c +0.0000
+
+Converged after 26 iterations.
+
+Dipole moment: (-0.265563, 0.692701, -0.268952) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1217.703611
+Potential: +1787.368880
+External: +0.000000
+XC: -505.641950
+Entropy (-ST): -0.283876
+Local: +11.515311
+SIC: +0.000000
+--------------------------
+Free energy: +75.254754
+Extrapolated: +75.396692
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -70.10264 1.00000 -70.10264 1.00000
+ 1 -67.61944 1.00000 -67.61944 1.00000
+ 2 -67.61793 1.00000 -67.61793 1.00000
+ 3 -67.61221 1.00000 -67.61221 1.00000
+ 4 -67.61183 1.00000 -67.61183 1.00000
+ 5 -67.61068 1.00000 -67.61068 1.00000
+ 6 -67.61029 1.00000 -67.61029 1.00000
+ 7 -66.81864 1.00000 -66.81864 1.00000
+ 8 -66.81834 1.00000 -66.81834 1.00000
+ 9 -66.80789 1.00000 -66.80789 1.00000
+ 10 -66.80740 1.00000 -66.80740 1.00000
+ 11 -66.80692 1.00000 -66.80692 1.00000
+ 12 -66.80692 1.00000 -66.80692 1.00000
+ 13 -66.79544 1.00000 -66.79544 1.00000
+ 14 -66.79519 1.00000 -66.79519 1.00000
+ 15 -66.69051 1.00000 -66.69051 1.00000
+ 16 -66.68903 1.00000 -66.68903 1.00000
+ 17 -66.68857 1.00000 -66.68857 1.00000
+ 18 -66.68783 1.00000 -66.68783 1.00000
+ 19 -66.68355 1.00000 -66.68355 1.00000
+ 20 -66.68296 1.00000 -66.68296 1.00000
+ 21 -66.68250 1.00000 -66.68250 1.00000
+ 22 -66.68244 1.00000 -66.68244 1.00000
+ 23 -66.67897 1.00000 -66.67897 1.00000
+ 24 -66.67864 1.00000 -66.67864 1.00000
+ 25 -66.67793 1.00000 -66.67793 1.00000
+ 26 -66.67756 1.00000 -66.67756 1.00000
+ 27 -66.65921 1.00000 -66.65921 1.00000
+ 28 -66.65803 1.00000 -66.65803 1.00000
+ 29 -66.65760 1.00000 -66.65760 1.00000
+ 30 -66.65689 1.00000 -66.65689 1.00000
+ 31 -66.63727 1.00000 -66.63727 1.00000
+ 32 -66.63608 1.00000 -66.63608 1.00000
+ 33 -66.63571 1.00000 -66.63571 1.00000
+ 34 -66.63501 1.00000 -66.63501 1.00000
+ 35 -66.62389 1.00000 -66.62389 1.00000
+ 36 -66.62347 1.00000 -66.62347 1.00000
+ 37 -66.62299 1.00000 -66.62299 1.00000
+ 38 -66.62298 1.00000 -66.62298 1.00000
+ 39 -66.56839 1.00000 -66.56839 1.00000
+ 40 -66.56820 1.00000 -66.56820 1.00000
+ 41 -66.52845 1.00000 -66.52845 1.00000
+ 42 -66.52747 1.00000 -66.52747 1.00000
+ 43 -66.52674 1.00000 -66.52674 1.00000
+ 44 -66.52639 1.00000 -66.52639 1.00000
+ 45 -66.51658 1.00000 -66.51658 1.00000
+ 46 -66.51635 1.00000 -66.51635 1.00000
+ 47 -66.51585 1.00000 -66.51585 1.00000
+ 48 -66.51583 1.00000 -66.51583 1.00000
+ 49 -36.88781 1.00000 -36.88781 1.00000
+ 50 -36.88194 1.00000 -36.88194 1.00000
+ 51 -36.87797 1.00000 -36.87797 1.00000
+ 52 -34.49573 1.00000 -34.49573 1.00000
+ 53 -34.45955 1.00000 -34.45955 1.00000
+ 54 -34.45438 1.00000 -34.45438 1.00000
+ 55 -34.43272 1.00000 -34.43272 1.00000
+ 56 -34.42475 1.00000 -34.42475 1.00000
+ 57 -34.42436 1.00000 -34.42436 1.00000
+ 58 -34.30826 1.00000 -34.30826 1.00000
+ 59 -34.30798 1.00000 -34.30798 1.00000
+ 60 -34.30423 1.00000 -34.30423 1.00000
+ 61 -34.29388 1.00000 -34.29388 1.00000
+ 62 -34.29360 1.00000 -34.29360 1.00000
+ 63 -34.28791 1.00000 -34.28791 1.00000
+ 64 -34.28628 1.00000 -34.28628 1.00000
+ 65 -34.28617 1.00000 -34.28617 1.00000
+ 66 -34.28529 1.00000 -34.28529 1.00000
+ 67 -34.27435 1.00000 -34.27435 1.00000
+ 68 -34.27397 1.00000 -34.27397 1.00000
+ 69 -34.27100 1.00000 -34.27100 1.00000
+ 70 -33.56167 1.00000 -33.56167 1.00000
+ 71 -33.56059 1.00000 -33.56059 1.00000
+ 72 -33.55900 1.00000 -33.55900 1.00000
+ 73 -33.55845 1.00000 -33.55845 1.00000
+ 74 -33.55761 1.00000 -33.55761 1.00000
+ 75 -33.55612 1.00000 -33.55612 1.00000
+ 76 -33.55083 1.00000 -33.55083 1.00000
+ 77 -33.55014 1.00000 -33.55014 1.00000
+ 78 -33.54985 1.00000 -33.54985 1.00000
+ 79 -33.54866 1.00000 -33.54866 1.00000
+ 80 -33.54766 1.00000 -33.54766 1.00000
+ 81 -33.54744 1.00000 -33.54744 1.00000
+ 82 -33.54614 1.00000 -33.54614 1.00000
+ 83 -33.54587 1.00000 -33.54587 1.00000
+ 84 -33.54557 1.00000 -33.54557 1.00000
+ 85 -33.54497 1.00000 -33.54497 1.00000
+ 86 -33.54490 1.00000 -33.54490 1.00000
+ 87 -33.54431 1.00000 -33.54431 1.00000
+ 88 -33.53856 1.00000 -33.53856 1.00000
+ 89 -33.53612 1.00000 -33.53612 1.00000
+ 90 -33.53515 1.00000 -33.53515 1.00000
+ 91 -33.53415 1.00000 -33.53415 1.00000
+ 92 -33.53312 1.00000 -33.53312 1.00000
+ 93 -33.53255 1.00000 -33.53255 1.00000
+ 94 -33.45956 1.00000 -33.45956 1.00000
+ 95 -33.44572 1.00000 -33.44572 1.00000
+ 96 -33.44549 1.00000 -33.44549 1.00000
+ 97 -33.44339 1.00000 -33.44339 1.00000
+ 98 -33.44215 1.00000 -33.44215 1.00000
+ 99 -33.44030 1.00000 -33.44030 1.00000
+ 100 -33.43880 1.00000 -33.43880 1.00000
+ 101 -33.43649 1.00000 -33.43649 1.00000
+ 102 -33.43554 1.00000 -33.43554 1.00000
+ 103 -33.43545 1.00000 -33.43545 1.00000
+ 104 -33.43338 1.00000 -33.43338 1.00000
+ 105 -33.43146 1.00000 -33.43146 1.00000
+ 106 -33.43135 1.00000 -33.43135 1.00000
+ 107 -33.42990 1.00000 -33.42990 1.00000
+ 108 -33.42352 1.00000 -33.42352 1.00000
+ 109 -33.42342 1.00000 -33.42342 1.00000
+ 110 -33.42203 1.00000 -33.42203 1.00000
+ 111 -33.42094 1.00000 -33.42094 1.00000
+ 112 -33.41964 1.00000 -33.41964 1.00000
+ 113 -33.41606 1.00000 -33.41606 1.00000
+ 114 -33.41551 1.00000 -33.41551 1.00000
+ 115 -33.41347 1.00000 -33.41347 1.00000
+ 116 -33.41264 1.00000 -33.41264 1.00000
+ 117 -33.41264 1.00000 -33.41264 1.00000
+ 118 -33.41169 1.00000 -33.41169 1.00000
+ 119 -33.41026 1.00000 -33.41026 1.00000
+ 120 -33.41000 1.00000 -33.41000 1.00000
+ 121 -33.40968 1.00000 -33.40968 1.00000
+ 122 -33.40892 1.00000 -33.40892 1.00000
+ 123 -33.40630 1.00000 -33.40630 1.00000
+ 124 -33.40575 1.00000 -33.40575 1.00000
+ 125 -33.40512 1.00000 -33.40512 1.00000
+ 126 -33.40472 1.00000 -33.40472 1.00000
+ 127 -33.40321 1.00000 -33.40321 1.00000
+ 128 -33.40310 1.00000 -33.40310 1.00000
+ 129 -33.40219 1.00000 -33.40219 1.00000
+ 130 -33.40215 1.00000 -33.40215 1.00000
+ 131 -33.39986 1.00000 -33.39986 1.00000
+ 132 -33.39910 1.00000 -33.39910 1.00000
+ 133 -33.39860 1.00000 -33.39860 1.00000
+ 134 -33.39525 1.00000 -33.39525 1.00000
+ 135 -33.39377 1.00000 -33.39377 1.00000
+ 136 -33.39351 1.00000 -33.39351 1.00000
+ 137 -33.39154 1.00000 -33.39154 1.00000
+ 138 -33.38988 1.00000 -33.38988 1.00000
+ 139 -33.38855 1.00000 -33.38855 1.00000
+ 140 -33.38831 1.00000 -33.38831 1.00000
+ 141 -33.38781 1.00000 -33.38781 1.00000
+ 142 -33.38371 1.00000 -33.38371 1.00000
+ 143 -33.38004 1.00000 -33.38004 1.00000
+ 144 -33.37780 1.00000 -33.37780 1.00000
+ 145 -33.37721 1.00000 -33.37721 1.00000
+ 146 -33.37430 1.00000 -33.37430 1.00000
+ 147 -33.37305 1.00000 -33.37305 1.00000
+ 148 -33.37250 1.00000 -33.37250 1.00000
+ 149 -33.37157 1.00000 -33.37157 1.00000
+ 150 -33.36853 1.00000 -33.36853 1.00000
+ 151 -33.36712 1.00000 -33.36712 1.00000
+ 152 -33.36605 1.00000 -33.36605 1.00000
+ 153 -33.36499 1.00000 -33.36499 1.00000
+ 154 -33.36415 1.00000 -33.36415 1.00000
+ 155 -33.36353 1.00000 -33.36353 1.00000
+ 156 -33.36299 1.00000 -33.36299 1.00000
+ 157 -33.35984 1.00000 -33.35984 1.00000
+ 158 -33.35448 1.00000 -33.35448 1.00000
+ 159 -33.35199 1.00000 -33.35199 1.00000
+ 160 -33.34998 1.00000 -33.34998 1.00000
+ 161 -33.34956 1.00000 -33.34956 1.00000
+ 162 -33.34902 1.00000 -33.34902 1.00000
+ 163 -33.34868 1.00000 -33.34868 1.00000
+ 164 -33.34655 1.00000 -33.34655 1.00000
+ 165 -33.34486 1.00000 -33.34486 1.00000
+ 166 -33.30622 1.00000 -33.30622 1.00000
+ 167 -33.30377 1.00000 -33.30377 1.00000
+ 168 -33.30003 1.00000 -33.30003 1.00000
+ 169 -33.29919 1.00000 -33.29919 1.00000
+ 170 -33.29905 1.00000 -33.29905 1.00000
+ 171 -33.29760 1.00000 -33.29760 1.00000
+ 172 -33.28328 1.00000 -33.28328 1.00000
+ 173 -33.27736 1.00000 -33.27736 1.00000
+ 174 -33.27405 1.00000 -33.27405 1.00000
+ 175 -33.26858 1.00000 -33.26858 1.00000
+ 176 -33.26844 1.00000 -33.26844 1.00000
+ 177 -33.26647 1.00000 -33.26647 1.00000
+ 178 -33.26354 1.00000 -33.26354 1.00000
+ 179 -33.26338 1.00000 -33.26338 1.00000
+ 180 -33.26194 1.00000 -33.26194 1.00000
+ 181 -33.26154 1.00000 -33.26154 1.00000
+ 182 -33.25391 1.00000 -33.25391 1.00000
+ 183 -33.25323 1.00000 -33.25323 1.00000
+ 184 -33.25002 1.00000 -33.25002 1.00000
+ 185 -33.24959 1.00000 -33.24959 1.00000
+ 186 -33.24886 1.00000 -33.24886 1.00000
+ 187 -33.24877 1.00000 -33.24877 1.00000
+ 188 -33.24316 1.00000 -33.24316 1.00000
+ 189 -33.24232 1.00000 -33.24232 1.00000
+ 190 -33.24108 1.00000 -33.24108 1.00000
+ 191 -33.24039 1.00000 -33.24039 1.00000
+ 192 -33.23948 1.00000 -33.23948 1.00000
+ 193 -33.23629 1.00000 -33.23629 1.00000
+ 194 -33.23326 1.00000 -33.23326 1.00000
+ 195 -33.23305 1.00000 -33.23305 1.00000
+ 196 -14.39357 1.00000 -14.39357 1.00000
+ 197 -14.02895 1.00000 -14.02895 1.00000
+ 198 -14.01275 1.00000 -14.01275 1.00000
+ 199 -14.00678 1.00000 -14.00678 1.00000
+ 200 -13.91620 1.00000 -13.91620 1.00000
+ 201 -13.85723 1.00000 -13.85723 1.00000
+ 202 -13.83514 1.00000 -13.83514 1.00000
+ 203 -13.77229 1.00000 -13.77229 1.00000
+ 204 -13.76322 1.00000 -13.76322 1.00000
+ 205 -13.74263 1.00000 -13.74263 1.00000
+ 206 -13.71259 1.00000 -13.71259 1.00000
+ 207 -13.66809 1.00000 -13.66809 1.00000
+ 208 -13.63794 1.00000 -13.63794 1.00000
+ 209 -13.59569 1.00000 -13.59569 1.00000
+ 210 -13.49250 1.00000 -13.49250 1.00000
+ 211 -13.49163 1.00000 -13.49163 1.00000
+ 212 -13.48781 1.00000 -13.48781 1.00000
+ 213 -13.43723 1.00000 -13.43723 1.00000
+ 214 -13.42380 1.00000 -13.42380 1.00000
+ 215 -13.39620 1.00000 -13.39620 1.00000
+ 216 -13.39244 1.00000 -13.39244 1.00000
+ 217 -13.35474 1.00000 -13.35474 1.00000
+ 218 -13.32005 1.00000 -13.32005 1.00000
+ 219 -13.30196 1.00000 -13.30196 1.00000
+ 220 -13.25611 1.00000 -13.25611 1.00000
+ 221 -13.21924 1.00000 -13.21924 1.00000
+ 222 -13.19684 1.00000 -13.19684 1.00000
+ 223 -13.19617 1.00000 -13.19617 1.00000
+ 224 -13.19224 1.00000 -13.19224 1.00000
+ 225 -13.16601 1.00000 -13.16601 1.00000
+ 226 -13.14064 1.00000 -13.14064 1.00000
+ 227 -13.13067 1.00000 -13.13067 1.00000
+ 228 -13.10738 1.00000 -13.10738 1.00000
+ 229 -13.10730 1.00000 -13.10730 1.00000
+ 230 -13.06860 1.00000 -13.06860 1.00000
+ 231 -13.06724 1.00000 -13.06724 1.00000
+ 232 -13.05588 1.00000 -13.05588 1.00000
+ 233 -13.04718 1.00000 -13.04718 1.00000
+ 234 -13.04294 1.00000 -13.04294 1.00000
+ 235 -13.03608 1.00000 -13.03608 1.00000
+ 236 -13.03547 1.00000 -13.03547 1.00000
+ 237 -13.02888 1.00000 -13.02888 1.00000
+ 238 -13.02830 1.00000 -13.02830 1.00000
+ 239 -12.99969 1.00000 -12.99969 1.00000
+ 240 -12.98440 1.00000 -12.98440 1.00000
+ 241 -12.95162 1.00000 -12.95162 1.00000
+ 242 -12.92745 1.00000 -12.92745 1.00000
+ 243 0.06437 1.00000 0.06437 1.00000
+ 244 0.41071 1.00000 0.41071 1.00000
+ 245 0.45746 1.00000 0.45746 1.00000
+ 246 0.45980 1.00000 0.45980 1.00000
+ 247 0.46028 1.00000 0.46028 1.00000
+ 248 0.87153 1.00000 0.87153 1.00000
+ 249 0.87660 1.00000 0.87660 1.00000
+ 250 0.88092 1.00000 0.88092 1.00000
+ 251 1.31303 1.00000 1.31303 1.00000
+ 252 1.35153 1.00000 1.35153 1.00000
+ 253 1.36965 1.00000 1.36965 1.00000
+ 254 1.42733 1.00000 1.42733 1.00000
+ 255 1.44299 1.00000 1.44299 1.00000
+ 256 1.44388 1.00000 1.44388 1.00000
+ 257 1.44613 1.00000 1.44613 1.00000
+ 258 1.44859 1.00000 1.44859 1.00000
+ 259 1.56522 1.00000 1.56522 1.00000
+ 260 1.56599 1.00000 1.56599 1.00000
+ 261 1.62997 1.00000 1.62997 1.00000
+ 262 1.64330 1.00000 1.64330 1.00000
+ 263 1.67366 1.00000 1.67366 1.00000
+ 264 1.70562 1.00000 1.70562 1.00000
+ 265 1.70855 1.00000 1.70855 1.00000
+ 266 1.71628 1.00000 1.71628 1.00000
+ 267 1.73046 1.00000 1.73046 1.00000
+ 268 1.73462 1.00000 1.73462 1.00000
+ 269 1.74706 1.00000 1.74706 1.00000
+ 270 1.77602 1.00000 1.77602 1.00000
+ 271 1.77713 1.00000 1.77713 1.00000
+ 272 1.78379 1.00000 1.78379 1.00000
+ 273 1.87914 1.00000 1.87914 1.00000
+ 274 1.88208 1.00000 1.88208 1.00000
+ 275 1.91091 1.00000 1.91091 1.00000
+ 276 1.97247 1.00000 1.97247 1.00000
+ 277 2.03353 1.00000 2.03353 1.00000
+ 278 2.07034 1.00000 2.07034 1.00000
+ 279 2.17850 1.00000 2.17850 1.00000
+ 280 2.26021 1.00000 2.26021 1.00000
+ 281 2.28916 1.00000 2.28916 1.00000
+ 282 2.29048 1.00000 2.29048 1.00000
+ 283 2.30564 1.00000 2.30564 1.00000
+ 284 2.38859 1.00000 2.38859 1.00000
+ 285 2.54303 1.00000 2.54303 1.00000
+ 286 2.56675 1.00000 2.56675 1.00000
+ 287 2.57070 1.00000 2.57070 1.00000
+ 288 2.59304 1.00000 2.59304 1.00000
+ 289 2.60825 1.00000 2.60825 1.00000
+ 290 2.61748 1.00000 2.61748 1.00000
+ 291 2.62784 1.00000 2.62784 1.00000
+ 292 2.70052 1.00000 2.70052 1.00000
+ 293 2.74070 1.00000 2.74070 1.00000
+ 294 2.76755 1.00000 2.76755 1.00000
+ 295 2.77714 1.00000 2.77714 1.00000
+ 296 2.81142 1.00000 2.81142 1.00000
+ 297 2.89765 1.00000 2.89765 1.00000
+ 298 2.91006 1.00000 2.91006 1.00000
+ 299 2.94951 1.00000 2.94951 1.00000
+ 300 3.04749 1.00000 3.04749 1.00000
+ 301 3.09042 1.00000 3.09042 1.00000
+ 302 3.15780 1.00000 3.15780 1.00000
+ 303 3.19156 1.00000 3.19156 1.00000
+ 304 3.32062 1.00000 3.32062 1.00000
+ 305 3.33831 1.00000 3.33831 1.00000
+ 306 3.37236 1.00000 3.37236 1.00000
+ 307 3.37737 1.00000 3.37737 1.00000
+ 308 3.43277 1.00000 3.43277 1.00000
+ 309 3.59713 1.00000 3.59713 1.00000
+ 310 3.61013 1.00000 3.61013 1.00000
+ 311 3.72246 1.00000 3.72246 1.00000
+ 312 3.77709 1.00000 3.77709 1.00000
+ 313 3.79828 1.00000 3.79828 1.00000
+ 314 4.02620 1.00000 4.02620 1.00000
+ 315 4.06317 1.00000 4.06317 1.00000
+ 316 4.06711 1.00000 4.06711 1.00000
+ 317 4.11569 1.00000 4.11569 1.00000
+ 318 4.13279 1.00000 4.13279 1.00000
+ 319 4.13381 1.00000 4.13381 1.00000
+ 320 4.22890 1.00000 4.22890 1.00000
+ 321 4.23964 1.00000 4.23964 1.00000
+ 322 4.25444 1.00000 4.25444 1.00000
+ 323 4.25504 1.00000 4.25504 1.00000
+ 324 4.26968 1.00000 4.26968 1.00000
+ 325 4.28470 1.00000 4.28470 1.00000
+ 326 4.30728 1.00000 4.30728 1.00000
+ 327 4.31700 1.00000 4.31700 1.00000
+ 328 4.34930 1.00000 4.34930 1.00000
+ 329 4.36650 1.00000 4.36650 1.00000
+ 330 4.37567 1.00000 4.37567 1.00000
+ 331 4.38445 1.00000 4.38445 1.00000
+ 332 4.39194 1.00000 4.39194 1.00000
+ 333 4.40161 1.00000 4.40161 1.00000
+ 334 4.42469 1.00000 4.42469 1.00000
+ 335 4.43468 1.00000 4.43468 1.00000
+ 336 4.43481 1.00000 4.43481 1.00000
+ 337 4.44003 1.00000 4.44003 1.00000
+ 338 4.48062 1.00000 4.48062 1.00000
+ 339 4.49374 1.00000 4.49374 1.00000
+ 340 4.52522 1.00000 4.52522 1.00000
+ 341 4.52634 1.00000 4.52634 1.00000
+ 342 4.54484 1.00000 4.54484 1.00000
+ 343 4.55662 1.00000 4.55662 1.00000
+ 344 4.58520 1.00000 4.58520 1.00000
+ 345 4.60831 1.00000 4.60831 1.00000
+ 346 4.62308 1.00000 4.62308 1.00000
+ 347 4.71214 1.00000 4.71214 1.00000
+ 348 4.73681 1.00000 4.73681 1.00000
+ 349 4.73965 1.00000 4.73965 1.00000
+ 350 4.75174 1.00000 4.75174 1.00000
+ 351 4.75340 1.00000 4.75340 1.00000
+ 352 4.76202 1.00000 4.76202 1.00000
+ 353 4.81518 1.00000 4.81518 1.00000
+ 354 4.84210 1.00000 4.84210 1.00000
+ 355 4.84328 1.00000 4.84328 1.00000
+ 356 4.85337 1.00000 4.85337 1.00000
+ 357 4.85529 1.00000 4.85529 1.00000
+ 358 4.87099 1.00000 4.87099 1.00000
+ 359 4.87644 1.00000 4.87644 1.00000
+ 360 4.90912 1.00000 4.90912 1.00000
+ 361 4.92129 1.00000 4.92129 1.00000
+ 362 4.93119 1.00000 4.93119 1.00000
+ 363 4.93693 1.00000 4.93693 1.00000
+ 364 4.93986 1.00000 4.93986 1.00000
+ 365 5.00600 1.00000 5.00600 1.00000
+ 366 5.02863 1.00000 5.02863 1.00000
+ 367 5.03122 1.00000 5.03122 1.00000
+ 368 5.05769 1.00000 5.05769 1.00000
+ 369 5.07500 1.00000 5.07500 1.00000
+ 370 5.14227 1.00000 5.14227 1.00000
+ 371 5.14339 1.00000 5.14339 1.00000
+ 372 5.14389 1.00000 5.14389 1.00000
+ 373 5.22282 1.00000 5.22282 1.00000
+ 374 5.25103 1.00000 5.25103 1.00000
+ 375 5.25490 1.00000 5.25490 1.00000
+ 376 5.31157 1.00000 5.31157 1.00000
+ 377 5.35934 1.00000 5.35934 1.00000
+ 378 5.36379 1.00000 5.36379 1.00000
+ 379 5.41874 1.00000 5.41874 1.00000
+ 380 5.51830 1.00000 5.51830 1.00000
+ 381 5.52986 1.00000 5.52986 1.00000
+ 382 5.53827 1.00000 5.53827 1.00000
+ 383 5.59742 1.00000 5.59742 1.00000
+ 384 5.60761 1.00000 5.60761 1.00000
+ 385 9.05922 0.17215 9.05922 0.17215
+ 386 9.06623 0.16239 9.06623 0.16239
+ 387 9.08069 0.14367 9.08069 0.14367
+ 388 9.28262 0.02179 9.28262 0.02179
+ 389 11.73061 0.00000 11.73061 0.00000
+ 390 12.06753 0.00000 12.06753 0.00000
+ 391 12.07996 0.00000 12.07996 0.00000
+ 392 12.13328 0.00000 12.13328 0.00000
+ 393 12.42198 0.00000 12.42198 0.00000
+ 394 12.66672 0.00000 12.66672 0.00000
+ 395 12.78239 0.00000 12.78239 0.00000
+ 396 12.81589 0.00000 12.81589 0.00000
+ 397 12.82446 0.00000 12.82446 0.00000
+ 398 13.01178 0.00000 13.01178 0.00000
+ 399 13.07492 0.00000 13.07492 0.00000
+ 400 13.07534 0.00000 13.07534 0.00000
+ 401 13.27978 0.00000 13.27978 0.00000
+ 402 13.40560 0.00000 13.40560 0.00000
+ 403 13.60421 0.00000 13.60421 0.00000
+ 404 13.64080 0.00000 13.64080 0.00000
+ 405 13.64782 0.00000 13.64782 0.00000
+ 406 13.65811 0.00000 13.65811 0.00000
+ 407 13.77236 0.00000 13.77236 0.00000
+ 408 13.94288 0.00000 13.94288 0.00000
+ 409 14.26107 0.00000 14.26107 0.00000
+ 410 14.28233 0.00000 14.28233 0.00000
+ 411 14.30642 0.00000 14.30642 0.00000
+ 412 14.36781 0.00000 14.36781 0.00000
+ 413 14.47081 0.00000 14.47081 0.00000
+ 414 14.64521 0.00000 14.64521 0.00000
+ 415 14.72226 0.00000 14.72226 0.00000
+ 416 14.74247 0.00000 14.74247 0.00000
+ 417 14.76421 0.00000 14.76421 0.00000
+ 418 14.84020 0.00000 14.84020 0.00000
+ 419 14.90357 0.00000 14.90357 0.00000
+ 420 14.92250 0.00000 14.92250 0.00000
+ 421 15.09990 0.00000 15.09990 0.00000
+ 422 15.23264 0.00000 15.23264 0.00000
+ 423 15.26888 0.00000 15.26888 0.00000
+ 424 15.28198 0.00000 15.28198 0.00000
+ 425 15.31215 0.00000 15.31215 0.00000
+ 426 15.40996 0.00000 15.40996 0.00000
+ 427 15.44981 0.00000 15.44981 0.00000
+ 428 15.49244 0.00000 15.49244 0.00000
+ 429 15.56155 0.00000 15.56155 0.00000
+ 430 15.66577 0.00000 15.66577 0.00000
+ 431 15.71110 0.00000 15.71110 0.00000
+ 432 15.75317 0.00000 15.75317 0.00000
+ 433 15.75381 0.00000 15.75381 0.00000
+ 434 15.80772 0.00000 15.80772 0.00000
+ 435 15.82897 0.00000 15.82897 0.00000
+ 436 15.92684 0.00000 15.92684 0.00000
+ 437 16.05767 0.00000 16.05767 0.00000
+ 438 16.12128 0.00000 16.12128 0.00000
+ 439 16.12601 0.00000 16.12601 0.00000
+ 440 16.17832 0.00000 16.17832 0.00000
+ 441 16.30086 0.00000 16.30086 0.00000
+ 442 16.53831 0.00000 16.53831 0.00000
+ 443 16.57810 0.00000 16.57810 0.00000
+ 444 16.58675 0.00000 16.58675 0.00000
+ 445 16.64688 0.00000 16.64688 0.00000
+ 446 16.67816 0.00000 16.67816 0.00000
+ 447 16.69002 0.00000 16.69002 0.00000
+ 448 16.69342 0.00000 16.69342 0.00000
+ 449 16.75950 0.00000 16.75950 0.00000
+ 450 16.92215 0.00000 16.92215 0.00000
+ 451 17.02127 0.00000 17.02127 0.00000
+ 452 17.02766 0.00000 17.02766 0.00000
+ 453 17.10386 0.00000 17.10386 0.00000
+ 454 17.10553 0.00000 17.10553 0.00000
+ 455 17.15365 0.00000 17.15365 0.00000
+ 456 17.21119 0.00000 17.21119 0.00000
+ 457 17.22220 0.00000 17.22220 0.00000
+ 458 17.24186 0.00000 17.24186 0.00000
+ 459 17.36677 0.00000 17.36677 0.00000
+ 460 17.37945 0.00000 17.37945 0.00000
+ 461 17.42301 0.00000 17.42301 0.00000
+ 462 17.45161 0.00000 17.45161 0.00000
+ 463 17.59108 0.00000 17.59108 0.00000
+ 464 17.67297 0.00000 17.67297 0.00000
+ 465 17.69902 0.00000 17.69902 0.00000
+ 466 17.79401 0.00000 17.79401 0.00000
+
+Fermi level: 8.90217
+
+Gap: 3.452 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+Writing to relaxed.gpw.gz (mode='')
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-----------------------------------------------------------
+Hamiltonian: 0.923 0.002 0.0% |
+ Atomic: 0.452 0.012 0.0% |
+ XC Correction: 0.440 0.440 0.3% |
+ Calculate atomic Hamiltonians: 0.384 0.384 0.3% |
+ Communicate: 0.000 0.000 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.001 0.001 0.0% |
+ XC 3D grid: 0.084 0.084 0.1% |
+LCAO initialization: 13.668 0.056 0.0% |
+ LCAO eigensolver: 1.281 0.003 0.0% |
+ Calculate projections: 0.021 0.021 0.0% |
+ DenseAtomicCorrection: 0.009 0.009 0.0% |
+ Distribute overlap matrix: 0.035 0.035 0.0% |
+ Orbital Layouts: 0.166 0.166 0.1% |
+ Potential matrix: 1.048 1.048 0.8% |
+ LCAO to grid: 11.747 11.747 8.5% |--|
+ Set positions (LCAO WFS): 0.583 0.124 0.1% |
+ Basic WFS set positions: 0.004 0.004 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.202 0.202 0.1% |
+ ST tci: 0.108 0.108 0.1% |
+ mktci: 0.145 0.145 0.1% |
+PWDescriptor: 0.376 0.376 0.3% |
+SCF-cycle: 120.750 0.069 0.1% |
+ Davidson: 84.348 18.827 13.6% |----|
+ Apply H: 3.819 3.694 2.7% ||
+ HMM T: 0.125 0.125 0.1% |
+ Subspace diag: 10.916 0.011 0.0% |
+ calc_h_matrix: 5.899 2.097 1.5% ||
+ Apply H: 3.802 3.669 2.7% ||
+ HMM T: 0.133 0.133 0.1% |
+ diagonalize: 2.493 2.493 1.8% ||
+ rotate_psi: 2.513 2.513 1.8% ||
+ calc. matrices: 19.651 12.033 8.7% |--|
+ Apply H: 7.618 7.385 5.3% |-|
+ HMM T: 0.233 0.233 0.2% |
+ diagonalize: 25.779 25.779 18.7% |------|
+ rotate_psi: 5.356 5.356 3.9% |-|
+ Density: 12.779 0.001 0.0% |
+ Atomic density matrices: 0.207 0.207 0.1% |
+ Mix: 10.519 10.519 7.6% |--|
+ Multipole moments: 0.008 0.008 0.0% |
+ Pseudo density: 2.044 1.916 1.4% ||
+ Symmetrize density: 0.128 0.128 0.1% |
+ Hamiltonian: 23.272 0.047 0.0% |
+ Atomic: 11.521 0.265 0.2% |
+ XC Correction: 11.256 11.256 8.1% |--|
+ Calculate atomic Hamiltonians: 9.584 9.584 6.9% |--|
+ Communicate: 0.005 0.005 0.0% |
+ Poisson: 0.015 0.015 0.0% |
+ XC 3D grid: 2.101 2.101 1.5% ||
+ Orthonormalize: 0.282 0.001 0.0% |
+ calc_s_matrix: 0.052 0.052 0.0% |
+ inverse-cholesky: 0.016 0.016 0.0% |
+ projections: 0.161 0.161 0.1% |
+ rotate_psi_s: 0.053 0.053 0.0% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 2.483 2.483 1.8% ||
+-----------------------------------------------------------
+Total: 138.202 100.0%
+
+Memory usage: 410.35 MiB
+Date: Mon Jun 22 09:48:28 2026
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/relax.py b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/relax.py
new file mode 100644
index 000000000..7f10dfa8c
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/relax.py
@@ -0,0 +1,33 @@
+from ase.io import read
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=250),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=1,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
+
+# Force static energy calculation (unrelaxed) and save
+energy = atoms.get_potential_energy()
+calc.write("relaxed.gpw.gz")
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/relaxed.gpw.gz
new file mode 100644
index 000000000..c280fe694
Binary files /dev/null and b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/structure.cif b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/structure.cif
new file mode 100644
index 000000000..48de68fdb
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed/structure.cif
@@ -0,0 +1,122 @@
+# generated using pymatgen
+data_Mg49O47
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.31235182
+_cell_length_b 10.31235182
+_cell_length_c 10.31235182
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg49O47
+_chemical_formula_sum 'Mg49 O47'
+_cell_volume 895.42153200
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.00000000 0.00000000 0.00000000 1.0
+ Mg Mg32 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg33 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg34 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg35 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg36 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg37 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg38 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg39 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg40 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg41 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg42 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg43 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg44 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg45 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg46 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg47 1 0.91666667 0.75000000 0.08333333 1.0
+ Mg Mg48 1 0.37500000 0.62500000 0.37500000 1.0
+ O O49 1 0.70833333 0.12500000 0.54166667 1.0
+ O O50 1 0.79166667 0.87500000 0.45833333 1.0
+ O O51 1 0.70833333 0.62500000 0.54166667 1.0
+ O O52 1 0.79166667 0.37500000 0.45833333 1.0
+ O O53 1 0.20833333 0.12500000 0.54166667 1.0
+ O O54 1 0.87500000 0.12500000 0.37500000 1.0
+ O O55 1 0.29166667 0.87500000 0.45833333 1.0
+ O O56 1 0.95833333 0.87500000 0.29166667 1.0
+ O O57 1 0.62500000 0.87500000 0.12500000 1.0
+ O O58 1 0.20833333 0.62500000 0.54166667 1.0
+ O O59 1 0.87500000 0.62500000 0.37500000 1.0
+ O O60 1 0.29166667 0.37500000 0.45833333 1.0
+ O O61 1 0.95833333 0.37500000 0.29166667 1.0
+ O O62 1 0.62500000 0.37500000 0.12500000 1.0
+ O O63 1 0.37500000 0.12500000 0.37500000 1.0
+ O O64 1 0.04166667 0.12500000 0.20833333 1.0
+ O O65 1 0.70833333 0.12500000 0.04166667 1.0
+ O O66 1 0.45833333 0.87500000 0.29166667 1.0
+ O O67 1 0.12500000 0.87500000 0.12500000 1.0
+ O O68 1 0.79166667 0.87500000 0.95833333 1.0
+ O O69 1 0.04166667 0.62500000 0.20833333 1.0
+ O O70 1 0.70833333 0.62500000 0.04166667 1.0
+ O O71 1 0.45833333 0.37500000 0.29166667 1.0
+ O O72 1 0.12500000 0.37500000 0.12500000 1.0
+ O O73 1 0.79166667 0.37500000 0.95833333 1.0
+ O O74 1 0.54166667 0.12500000 0.20833333 1.0
+ O O75 1 0.20833333 0.12500000 0.04166667 1.0
+ O O76 1 0.87500000 0.12500000 0.87500000 1.0
+ O O77 1 0.29166667 0.87500000 0.95833333 1.0
+ O O78 1 0.95833333 0.87500000 0.79166667 1.0
+ O O79 1 0.62500000 0.87500000 0.62500000 1.0
+ O O80 1 0.54166667 0.62500000 0.20833333 1.0
+ O O81 1 0.20833333 0.62500000 0.04166667 1.0
+ O O82 1 0.87500000 0.62500000 0.87500000 1.0
+ O O83 1 0.29166667 0.37500000 0.95833333 1.0
+ O O84 1 0.95833333 0.37500000 0.79166667 1.0
+ O O85 1 0.62500000 0.37500000 0.62500000 1.0
+ O O86 1 0.37500000 0.12500000 0.87500000 1.0
+ O O87 1 0.04166667 0.12500000 0.70833333 1.0
+ O O88 1 0.45833333 0.87500000 0.79166667 1.0
+ O O89 1 0.12500000 0.87500000 0.62500000 1.0
+ O O90 1 0.37500000 0.62500000 0.87500000 1.0
+ O O91 1 0.04166667 0.62500000 0.70833333 1.0
+ O O92 1 0.45833333 0.37500000 0.79166667 1.0
+ O O93 1 0.12500000 0.37500000 0.62500000 1.0
+ O O94 1 0.54166667 0.12500000 0.70833333 1.0
+ O O95 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/gpaw_output.txt b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/gpaw_output.txt
new file mode 100644
index 000000000..411396adb
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/gpaw_output.txt
@@ -0,0 +1,23924 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Thu Jun 18 18:20:23 2026
+Arch: x86_64
+Pid: 123291
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 2
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 250.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -362952.657698 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 0 1)
+ ( 0 1 0) ( 0 1 0)
+ ( 0 0 1) ( 1 0 0)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 250.000 eV
+ Number of coefficients: 8021 (reduced to 4011)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 40*40*40 grid
+ Fine grid: 80*80*80 grid
+ Total Charge: 2.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 80*80*80 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 2.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 176.48 MiB
+ Calculator: 35.73 MiB
+ Density: 4.32 MiB
+ Arrays: 2.14 MiB
+ Localized functions: 1.33 MiB
+ Mixer: 0.85 MiB
+ Hamiltonian: 1.62 MiB
+ Arrays: 1.59 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 29.79 MiB
+ Arrays psit_nG: 7.14 MiB
+ Eigensolver: 20.19 MiB
+ Projections: 1.11 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.28 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 96
+Number of atomic orbitals: 580
+Number of bands in calculation: 466
+Number of valence electrons: 770
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 466 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296813 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156176 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437451 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859363 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718725 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718725 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859363 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437451 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.859363 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718725 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.156176 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296813 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.859363 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015539 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437451 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859363 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156176 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578088 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.156176 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.000000 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296813 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.718725 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015539 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437451 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734264 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156176 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.578088 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874901 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593627 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.734264 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296813 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.296813 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.437451 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.156176 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.859363 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.859363 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.874901 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.296813 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.718725 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000000 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.734264 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156176 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.859363 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874901 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.718725 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859363 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718725 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.718725 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015539 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.578088 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.000000 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.296813 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.718725 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437451 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.296813 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718725 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.437451 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859363 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156176 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437451 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.859363 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.437451 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296813 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.000000 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.718725 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859363 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:20:41 40.456973 +0.0000
+iter: 2 18:20:46 42.451119 -1.49 -1.09 +0.0000
+iter: 3 18:20:50 63.752656 -1.62 -1.12 +0.0000
+iter: 4 18:20:55 64.656054 -2.08 -1.57 -0.0000
+iter: 5 18:20:59 63.955951 -2.86 -1.94 +0.0000
+iter: 6 18:21:04 66.677869 -1.82 -1.88 +0.0000
+iter: 7 18:21:09 66.271289 -2.38 -2.27 +0.0000
+iter: 8 18:21:13 66.686336 -3.27 -2.29 -0.0000
+iter: 9 18:21:18 66.679984 -3.10 -2.45 -0.0000
+iter: 10 18:21:22 66.620465c -3.86 -2.74 -0.0000
+iter: 11 18:21:27 66.810216c -2.67 -2.70 -0.0000
+iter: 12 18:21:31 66.808629c -3.93 -2.75 -0.0000
+iter: 13 18:21:36 66.813868c -5.23 -2.99 -0.0000
+iter: 14 18:21:40 66.831318c -4.23 -3.01 -0.0000
+iter: 15 18:21:45 66.830461c -4.98 -3.26 -0.0000
+iter: 16 18:21:49 66.830647c -5.49 -3.40 -0.0000
+iter: 17 18:21:54 66.830817c -6.12 -3.45 -0.0000
+iter: 18 18:21:58 66.830765c -5.38 -3.49 -0.0000
+iter: 19 18:22:03 66.830799c -6.55 -3.68 -0.0000
+iter: 20 18:22:07 66.830931c -6.31 -3.72 -0.0000
+iter: 21 18:22:12 66.830909c -6.25 -3.93 -0.0000
+iter: 22 18:22:16 66.830929c -7.51c -4.24c -0.0000
+
+Converged after 22 iterations.
+
+Dipole moment: (-0.469509, 1.220693, -0.476719) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1258.145407
+Potential: +1805.630245
+External: +0.000000
+XC: -492.165365
+Entropy (-ST): -0.000044
+Local: +11.511478
+SIC: +0.000000
+--------------------------
+Free energy: +66.830907
+Extrapolated: +66.830929
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -72.01320 1.00000 -72.01320 1.00000
+ 1 -68.13290 1.00000 -68.13290 1.00000
+ 2 -68.13189 1.00000 -68.13189 1.00000
+ 3 -68.12582 1.00000 -68.12582 1.00000
+ 4 -68.12545 1.00000 -68.12545 1.00000
+ 5 -68.12489 1.00000 -68.12489 1.00000
+ 6 -68.12421 1.00000 -68.12421 1.00000
+ 7 -66.84040 1.00000 -66.84040 1.00000
+ 8 -66.84009 1.00000 -66.84009 1.00000
+ 9 -66.83431 1.00000 -66.83431 1.00000
+ 10 -66.83387 1.00000 -66.83387 1.00000
+ 11 -66.83340 1.00000 -66.83340 1.00000
+ 12 -66.83339 1.00000 -66.83339 1.00000
+ 13 -66.80720 1.00000 -66.80720 1.00000
+ 14 -66.80694 1.00000 -66.80694 1.00000
+ 15 -66.62385 1.00000 -66.62385 1.00000
+ 16 -66.62244 1.00000 -66.62244 1.00000
+ 17 -66.62200 1.00000 -66.62200 1.00000
+ 18 -66.62127 1.00000 -66.62127 1.00000
+ 19 -66.61495 1.00000 -66.61495 1.00000
+ 20 -66.61337 1.00000 -66.61337 1.00000
+ 21 -66.61330 1.00000 -66.61330 1.00000
+ 22 -66.61299 1.00000 -66.61299 1.00000
+ 23 -66.61209 1.00000 -66.61209 1.00000
+ 24 -66.61202 1.00000 -66.61202 1.00000
+ 25 -66.61192 1.00000 -66.61192 1.00000
+ 26 -66.61141 1.00000 -66.61141 1.00000
+ 27 -66.57117 1.00000 -66.57117 1.00000
+ 28 -66.57002 1.00000 -66.57002 1.00000
+ 29 -66.56959 1.00000 -66.56959 1.00000
+ 30 -66.56890 1.00000 -66.56890 1.00000
+ 31 -66.52164 1.00000 -66.52164 1.00000
+ 32 -66.52042 1.00000 -66.52042 1.00000
+ 33 -66.52009 1.00000 -66.52009 1.00000
+ 34 -66.51936 1.00000 -66.51936 1.00000
+ 35 -66.50988 1.00000 -66.50988 1.00000
+ 36 -66.50945 1.00000 -66.50945 1.00000
+ 37 -66.50898 1.00000 -66.50898 1.00000
+ 38 -66.50896 1.00000 -66.50896 1.00000
+ 39 -66.39875 1.00000 -66.39875 1.00000
+ 40 -66.39853 1.00000 -66.39853 1.00000
+ 41 -66.33247 1.00000 -66.33247 1.00000
+ 42 -66.33156 1.00000 -66.33156 1.00000
+ 43 -66.33084 1.00000 -66.33084 1.00000
+ 44 -66.33048 1.00000 -66.33048 1.00000
+ 45 -66.31039 1.00000 -66.31039 1.00000
+ 46 -66.31006 1.00000 -66.31006 1.00000
+ 47 -66.30956 1.00000 -66.30956 1.00000
+ 48 -66.30954 1.00000 -66.30954 1.00000
+ 49 -38.78645 1.00000 -38.78645 1.00000
+ 50 -38.78492 1.00000 -38.78492 1.00000
+ 51 -38.78234 1.00000 -38.78234 1.00000
+ 52 -35.02872 1.00000 -35.02872 1.00000
+ 53 -34.99116 1.00000 -34.99116 1.00000
+ 54 -34.98596 1.00000 -34.98596 1.00000
+ 55 -34.98010 1.00000 -34.98010 1.00000
+ 56 -34.97187 1.00000 -34.97187 1.00000
+ 57 -34.97183 1.00000 -34.97183 1.00000
+ 58 -34.80802 1.00000 -34.80802 1.00000
+ 59 -34.80737 1.00000 -34.80737 1.00000
+ 60 -34.80399 1.00000 -34.80399 1.00000
+ 61 -34.79352 1.00000 -34.79352 1.00000
+ 62 -34.79331 1.00000 -34.79331 1.00000
+ 63 -34.78779 1.00000 -34.78779 1.00000
+ 64 -34.78597 1.00000 -34.78597 1.00000
+ 65 -34.78596 1.00000 -34.78596 1.00000
+ 66 -34.78487 1.00000 -34.78487 1.00000
+ 67 -34.77388 1.00000 -34.77388 1.00000
+ 68 -34.77329 1.00000 -34.77329 1.00000
+ 69 -34.77057 1.00000 -34.77057 1.00000
+ 70 -33.58291 1.00000 -33.58291 1.00000
+ 71 -33.58114 1.00000 -33.58114 1.00000
+ 72 -33.57960 1.00000 -33.57960 1.00000
+ 73 -33.57843 1.00000 -33.57843 1.00000
+ 74 -33.57801 1.00000 -33.57801 1.00000
+ 75 -33.57762 1.00000 -33.57762 1.00000
+ 76 -33.57623 1.00000 -33.57623 1.00000
+ 77 -33.57571 1.00000 -33.57571 1.00000
+ 78 -33.57483 1.00000 -33.57483 1.00000
+ 79 -33.57428 1.00000 -33.57428 1.00000
+ 80 -33.57377 1.00000 -33.57377 1.00000
+ 81 -33.57170 1.00000 -33.57170 1.00000
+ 82 -33.57151 1.00000 -33.57151 1.00000
+ 83 -33.57118 1.00000 -33.57118 1.00000
+ 84 -33.57115 1.00000 -33.57115 1.00000
+ 85 -33.57107 1.00000 -33.57107 1.00000
+ 86 -33.57000 1.00000 -33.57000 1.00000
+ 87 -33.56974 1.00000 -33.56974 1.00000
+ 88 -33.54999 1.00000 -33.54999 1.00000
+ 89 -33.54831 1.00000 -33.54831 1.00000
+ 90 -33.54450 1.00000 -33.54450 1.00000
+ 91 -33.54435 1.00000 -33.54435 1.00000
+ 92 -33.54414 1.00000 -33.54414 1.00000
+ 93 -33.54384 1.00000 -33.54384 1.00000
+ 94 -33.38986 1.00000 -33.38986 1.00000
+ 95 -33.38158 1.00000 -33.38158 1.00000
+ 96 -33.37911 1.00000 -33.37911 1.00000
+ 97 -33.37895 1.00000 -33.37895 1.00000
+ 98 -33.37835 1.00000 -33.37835 1.00000
+ 99 -33.37764 1.00000 -33.37764 1.00000
+ 100 -33.37498 1.00000 -33.37498 1.00000
+ 101 -33.37443 1.00000 -33.37443 1.00000
+ 102 -33.37276 1.00000 -33.37276 1.00000
+ 103 -33.36871 1.00000 -33.36871 1.00000
+ 104 -33.36562 1.00000 -33.36562 1.00000
+ 105 -33.36548 1.00000 -33.36548 1.00000
+ 106 -33.36361 1.00000 -33.36361 1.00000
+ 107 -33.36224 1.00000 -33.36224 1.00000
+ 108 -33.35944 1.00000 -33.35944 1.00000
+ 109 -33.35725 1.00000 -33.35725 1.00000
+ 110 -33.35513 1.00000 -33.35513 1.00000
+ 111 -33.35387 1.00000 -33.35387 1.00000
+ 112 -33.35287 1.00000 -33.35287 1.00000
+ 113 -33.34994 1.00000 -33.34994 1.00000
+ 114 -33.34750 1.00000 -33.34750 1.00000
+ 115 -33.34470 1.00000 -33.34470 1.00000
+ 116 -33.34449 1.00000 -33.34449 1.00000
+ 117 -33.34297 1.00000 -33.34297 1.00000
+ 118 -33.34294 1.00000 -33.34294 1.00000
+ 119 -33.34077 1.00000 -33.34077 1.00000
+ 120 -33.33994 1.00000 -33.33994 1.00000
+ 121 -33.33551 1.00000 -33.33551 1.00000
+ 122 -33.33439 1.00000 -33.33439 1.00000
+ 123 -33.33349 1.00000 -33.33349 1.00000
+ 124 -33.33126 1.00000 -33.33126 1.00000
+ 125 -33.32877 1.00000 -33.32877 1.00000
+ 126 -33.32574 1.00000 -33.32574 1.00000
+ 127 -33.32462 1.00000 -33.32462 1.00000
+ 128 -33.32419 1.00000 -33.32419 1.00000
+ 129 -33.32253 1.00000 -33.32253 1.00000
+ 130 -33.32232 1.00000 -33.32232 1.00000
+ 131 -33.32056 1.00000 -33.32056 1.00000
+ 132 -33.32038 1.00000 -33.32038 1.00000
+ 133 -33.32031 1.00000 -33.32031 1.00000
+ 134 -33.31810 1.00000 -33.31810 1.00000
+ 135 -33.31235 1.00000 -33.31235 1.00000
+ 136 -33.31177 1.00000 -33.31177 1.00000
+ 137 -33.30957 1.00000 -33.30957 1.00000
+ 138 -33.29204 1.00000 -33.29204 1.00000
+ 139 -33.28715 1.00000 -33.28715 1.00000
+ 140 -33.28657 1.00000 -33.28657 1.00000
+ 141 -33.28547 1.00000 -33.28547 1.00000
+ 142 -33.28304 1.00000 -33.28304 1.00000
+ 143 -33.27744 1.00000 -33.27744 1.00000
+ 144 -33.27467 1.00000 -33.27467 1.00000
+ 145 -33.27424 1.00000 -33.27424 1.00000
+ 146 -33.25926 1.00000 -33.25926 1.00000
+ 147 -33.25889 1.00000 -33.25889 1.00000
+ 148 -33.25881 1.00000 -33.25881 1.00000
+ 149 -33.25840 1.00000 -33.25840 1.00000
+ 150 -33.25744 1.00000 -33.25744 1.00000
+ 151 -33.25744 1.00000 -33.25744 1.00000
+ 152 -33.25643 1.00000 -33.25643 1.00000
+ 153 -33.25408 1.00000 -33.25408 1.00000
+ 154 -33.25398 1.00000 -33.25398 1.00000
+ 155 -33.24834 1.00000 -33.24834 1.00000
+ 156 -33.24741 1.00000 -33.24741 1.00000
+ 157 -33.24386 1.00000 -33.24386 1.00000
+ 158 -33.23817 1.00000 -33.23817 1.00000
+ 159 -33.23681 1.00000 -33.23681 1.00000
+ 160 -33.23513 1.00000 -33.23513 1.00000
+ 161 -33.23497 1.00000 -33.23497 1.00000
+ 162 -33.23306 1.00000 -33.23306 1.00000
+ 163 -33.23292 1.00000 -33.23292 1.00000
+ 164 -33.23064 1.00000 -33.23064 1.00000
+ 165 -33.22847 1.00000 -33.22847 1.00000
+ 166 -33.13621 1.00000 -33.13621 1.00000
+ 167 -33.13503 1.00000 -33.13503 1.00000
+ 168 -33.13491 1.00000 -33.13491 1.00000
+ 169 -33.13443 1.00000 -33.13443 1.00000
+ 170 -33.13135 1.00000 -33.13135 1.00000
+ 171 -33.13012 1.00000 -33.13012 1.00000
+ 172 -33.08710 1.00000 -33.08710 1.00000
+ 173 -33.08329 1.00000 -33.08329 1.00000
+ 174 -33.07660 1.00000 -33.07660 1.00000
+ 175 -33.07503 1.00000 -33.07503 1.00000
+ 176 -33.07336 1.00000 -33.07336 1.00000
+ 177 -33.07329 1.00000 -33.07329 1.00000
+ 178 -33.07029 1.00000 -33.07029 1.00000
+ 179 -33.06825 1.00000 -33.06825 1.00000
+ 180 -33.06715 1.00000 -33.06715 1.00000
+ 181 -33.06664 1.00000 -33.06664 1.00000
+ 182 -33.05891 1.00000 -33.05891 1.00000
+ 183 -33.05756 1.00000 -33.05756 1.00000
+ 184 -33.04675 1.00000 -33.04675 1.00000
+ 185 -33.04649 1.00000 -33.04649 1.00000
+ 186 -33.04539 1.00000 -33.04539 1.00000
+ 187 -33.04460 1.00000 -33.04460 1.00000
+ 188 -33.04087 1.00000 -33.04087 1.00000
+ 189 -33.03967 1.00000 -33.03967 1.00000
+ 190 -33.03914 1.00000 -33.03914 1.00000
+ 191 -33.03722 1.00000 -33.03722 1.00000
+ 192 -33.03707 1.00000 -33.03707 1.00000
+ 193 -33.03415 1.00000 -33.03415 1.00000
+ 194 -33.03154 1.00000 -33.03154 1.00000
+ 195 -33.03039 1.00000 -33.03039 1.00000
+ 196 -14.57665 1.00000 -14.57665 1.00000
+ 197 -14.28400 1.00000 -14.28400 1.00000
+ 198 -14.28387 1.00000 -14.28387 1.00000
+ 199 -14.26223 1.00000 -14.26223 1.00000
+ 200 -14.12236 1.00000 -14.12236 1.00000
+ 201 -14.09562 1.00000 -14.09562 1.00000
+ 202 -14.08309 1.00000 -14.08309 1.00000
+ 203 -13.98365 1.00000 -13.98365 1.00000
+ 204 -13.98291 1.00000 -13.98291 1.00000
+ 205 -13.96094 1.00000 -13.96094 1.00000
+ 206 -13.92091 1.00000 -13.92091 1.00000
+ 207 -13.90901 1.00000 -13.90901 1.00000
+ 208 -13.74430 1.00000 -13.74430 1.00000
+ 209 -13.49890 1.00000 -13.49890 1.00000
+ 210 -13.45877 1.00000 -13.45877 1.00000
+ 211 -13.42844 1.00000 -13.42844 1.00000
+ 212 -13.42719 1.00000 -13.42719 1.00000
+ 213 -13.42474 1.00000 -13.42474 1.00000
+ 214 -13.33610 1.00000 -13.33610 1.00000
+ 215 -13.33519 1.00000 -13.33519 1.00000
+ 216 -13.30538 1.00000 -13.30538 1.00000
+ 217 -13.28939 1.00000 -13.28939 1.00000
+ 218 -13.24982 1.00000 -13.24982 1.00000
+ 219 -13.22662 1.00000 -13.22662 1.00000
+ 220 -13.16714 1.00000 -13.16714 1.00000
+ 221 -13.15192 1.00000 -13.15192 1.00000
+ 222 -13.11720 1.00000 -13.11720 1.00000
+ 223 -13.10453 1.00000 -13.10453 1.00000
+ 224 -13.09183 1.00000 -13.09183 1.00000
+ 225 -13.07032 1.00000 -13.07032 1.00000
+ 226 -13.06881 1.00000 -13.06881 1.00000
+ 227 -13.02720 1.00000 -13.02720 1.00000
+ 228 -12.99555 1.00000 -12.99555 1.00000
+ 229 -12.99311 1.00000 -12.99311 1.00000
+ 230 -12.94646 1.00000 -12.94646 1.00000
+ 231 -12.94009 1.00000 -12.94009 1.00000
+ 232 -12.93791 1.00000 -12.93791 1.00000
+ 233 -12.92883 1.00000 -12.92883 1.00000
+ 234 -12.91960 1.00000 -12.91960 1.00000
+ 235 -12.91775 1.00000 -12.91775 1.00000
+ 236 -12.91184 1.00000 -12.91184 1.00000
+ 237 -12.90223 1.00000 -12.90223 1.00000
+ 238 -12.89688 1.00000 -12.89688 1.00000
+ 239 -12.83618 1.00000 -12.83618 1.00000
+ 240 -12.79890 1.00000 -12.79890 1.00000
+ 241 -12.77006 1.00000 -12.77006 1.00000
+ 242 -12.72262 1.00000 -12.72262 1.00000
+ 243 -0.59878 1.00000 -0.59878 1.00000
+ 244 0.34562 1.00000 0.34562 1.00000
+ 245 0.37259 1.00000 0.37259 1.00000
+ 246 0.37317 1.00000 0.37317 1.00000
+ 247 0.38751 1.00000 0.38751 1.00000
+ 248 0.77245 1.00000 0.77245 1.00000
+ 249 0.78987 1.00000 0.78987 1.00000
+ 250 0.79844 1.00000 0.79844 1.00000
+ 251 1.17150 1.00000 1.17150 1.00000
+ 252 1.25358 1.00000 1.25358 1.00000
+ 253 1.25542 1.00000 1.25542 1.00000
+ 254 1.25585 1.00000 1.25585 1.00000
+ 255 1.28118 1.00000 1.28118 1.00000
+ 256 1.48087 1.00000 1.48087 1.00000
+ 257 1.48102 1.00000 1.48102 1.00000
+ 258 1.50760 1.00000 1.50760 1.00000
+ 259 1.51252 1.00000 1.51252 1.00000
+ 260 1.52367 1.00000 1.52367 1.00000
+ 261 1.57476 1.00000 1.57476 1.00000
+ 262 1.60260 1.00000 1.60260 1.00000
+ 263 1.64185 1.00000 1.64185 1.00000
+ 264 1.69614 1.00000 1.69614 1.00000
+ 265 1.69868 1.00000 1.69868 1.00000
+ 266 1.75307 1.00000 1.75307 1.00000
+ 267 1.75866 1.00000 1.75866 1.00000
+ 268 1.76778 1.00000 1.76778 1.00000
+ 269 1.78651 1.00000 1.78651 1.00000
+ 270 1.80377 1.00000 1.80377 1.00000
+ 271 1.81194 1.00000 1.81194 1.00000
+ 272 1.87487 1.00000 1.87487 1.00000
+ 273 1.88968 1.00000 1.88968 1.00000
+ 274 1.91533 1.00000 1.91533 1.00000
+ 275 1.97301 1.00000 1.97301 1.00000
+ 276 2.03728 1.00000 2.03728 1.00000
+ 277 2.06263 1.00000 2.06263 1.00000
+ 278 2.12638 1.00000 2.12638 1.00000
+ 279 2.19356 1.00000 2.19356 1.00000
+ 280 2.26602 1.00000 2.26602 1.00000
+ 281 2.28406 1.00000 2.28406 1.00000
+ 282 2.32318 1.00000 2.32318 1.00000
+ 283 2.34284 1.00000 2.34284 1.00000
+ 284 2.34773 1.00000 2.34773 1.00000
+ 285 2.51172 1.00000 2.51172 1.00000
+ 286 2.55646 1.00000 2.55646 1.00000
+ 287 2.58832 1.00000 2.58832 1.00000
+ 288 2.61993 1.00000 2.61993 1.00000
+ 289 2.62960 1.00000 2.62960 1.00000
+ 290 2.66233 1.00000 2.66233 1.00000
+ 291 2.70635 1.00000 2.70635 1.00000
+ 292 2.72703 1.00000 2.72703 1.00000
+ 293 2.78554 1.00000 2.78554 1.00000
+ 294 2.82140 1.00000 2.82140 1.00000
+ 295 2.82505 1.00000 2.82505 1.00000
+ 296 2.83624 1.00000 2.83624 1.00000
+ 297 2.90683 1.00000 2.90683 1.00000
+ 298 2.98491 1.00000 2.98491 1.00000
+ 299 2.99259 1.00000 2.99259 1.00000
+ 300 3.10031 1.00000 3.10031 1.00000
+ 301 3.11115 1.00000 3.11115 1.00000
+ 302 3.14694 1.00000 3.14694 1.00000
+ 303 3.22318 1.00000 3.22318 1.00000
+ 304 3.28729 1.00000 3.28729 1.00000
+ 305 3.30841 1.00000 3.30841 1.00000
+ 306 3.33731 1.00000 3.33731 1.00000
+ 307 3.35721 1.00000 3.35721 1.00000
+ 308 3.47484 1.00000 3.47484 1.00000
+ 309 3.58831 1.00000 3.58831 1.00000
+ 310 3.64213 1.00000 3.64213 1.00000
+ 311 3.68458 1.00000 3.68458 1.00000
+ 312 3.78371 1.00000 3.78371 1.00000
+ 313 3.79783 1.00000 3.79783 1.00000
+ 314 3.90755 1.00000 3.90755 1.00000
+ 315 3.90934 1.00000 3.90934 1.00000
+ 316 3.96414 1.00000 3.96414 1.00000
+ 317 3.96567 1.00000 3.96567 1.00000
+ 318 4.10784 1.00000 4.10784 1.00000
+ 319 4.13061 1.00000 4.13061 1.00000
+ 320 4.16159 1.00000 4.16159 1.00000
+ 321 4.16830 1.00000 4.16830 1.00000
+ 322 4.21324 1.00000 4.21324 1.00000
+ 323 4.21773 1.00000 4.21773 1.00000
+ 324 4.22305 1.00000 4.22305 1.00000
+ 325 4.22652 1.00000 4.22652 1.00000
+ 326 4.29530 1.00000 4.29530 1.00000
+ 327 4.30228 1.00000 4.30228 1.00000
+ 328 4.32839 1.00000 4.32839 1.00000
+ 329 4.35569 1.00000 4.35569 1.00000
+ 330 4.36070 1.00000 4.36070 1.00000
+ 331 4.37247 1.00000 4.37247 1.00000
+ 332 4.38854 1.00000 4.38854 1.00000
+ 333 4.40649 1.00000 4.40649 1.00000
+ 334 4.42723 1.00000 4.42723 1.00000
+ 335 4.44486 1.00000 4.44486 1.00000
+ 336 4.47827 1.00000 4.47827 1.00000
+ 337 4.48841 1.00000 4.48841 1.00000
+ 338 4.53607 1.00000 4.53607 1.00000
+ 339 4.54895 1.00000 4.54895 1.00000
+ 340 4.62328 1.00000 4.62328 1.00000
+ 341 4.62329 1.00000 4.62329 1.00000
+ 342 4.62929 1.00000 4.62929 1.00000
+ 343 4.65453 1.00000 4.65453 1.00000
+ 344 4.66282 1.00000 4.66282 1.00000
+ 345 4.66341 1.00000 4.66341 1.00000
+ 346 4.71516 1.00000 4.71516 1.00000
+ 347 4.76565 1.00000 4.76565 1.00000
+ 348 4.77262 1.00000 4.77262 1.00000
+ 349 4.78097 1.00000 4.78097 1.00000
+ 350 4.81451 1.00000 4.81451 1.00000
+ 351 4.82029 1.00000 4.82029 1.00000
+ 352 4.82269 1.00000 4.82269 1.00000
+ 353 4.82588 1.00000 4.82588 1.00000
+ 354 4.88748 1.00000 4.88748 1.00000
+ 355 4.89577 1.00000 4.89577 1.00000
+ 356 4.91538 1.00000 4.91538 1.00000
+ 357 4.94651 1.00000 4.94651 1.00000
+ 358 4.94765 1.00000 4.94765 1.00000
+ 359 4.95838 1.00000 4.95838 1.00000
+ 360 4.99986 1.00000 4.99986 1.00000
+ 361 5.00232 1.00000 5.00232 1.00000
+ 362 5.00553 1.00000 5.00553 1.00000
+ 363 5.01817 1.00000 5.01817 1.00000
+ 364 5.04193 1.00000 5.04193 1.00000
+ 365 5.04986 1.00000 5.04986 1.00000
+ 366 5.10588 1.00000 5.10588 1.00000
+ 367 5.12792 1.00000 5.12792 1.00000
+ 368 5.15447 1.00000 5.15447 1.00000
+ 369 5.16390 1.00000 5.16390 1.00000
+ 370 5.17129 1.00000 5.17129 1.00000
+ 371 5.23927 1.00000 5.23927 1.00000
+ 372 5.28161 1.00000 5.28161 1.00000
+ 373 5.29518 1.00000 5.29518 1.00000
+ 374 5.30279 1.00000 5.30279 1.00000
+ 375 5.31520 1.00000 5.31520 1.00000
+ 376 5.34169 1.00000 5.34169 1.00000
+ 377 5.41809 1.00000 5.41809 1.00000
+ 378 5.44107 1.00000 5.44107 1.00000
+ 379 5.45412 1.00000 5.45412 1.00000
+ 380 5.49782 1.00000 5.49782 1.00000
+ 381 5.58480 1.00000 5.58480 1.00000
+ 382 5.65299 1.00000 5.65299 1.00000
+ 383 5.68131 1.00000 5.68131 1.00000
+ 384 5.73238 1.00000 5.73238 1.00000
+ 385 8.27342 0.00000 8.27342 0.00000
+ 386 8.29650 0.00000 8.29650 0.00000
+ 387 8.31703 0.00000 8.31703 0.00000
+ 388 9.29734 0.00000 9.29734 0.00000
+ 389 11.46866 0.00000 11.46866 0.00000
+ 390 11.70791 0.00000 11.70791 0.00000
+ 391 11.75750 0.00000 11.75750 0.00000
+ 392 12.09363 0.00000 12.09363 0.00000
+ 393 12.44563 0.00000 12.44563 0.00000
+ 394 12.71592 0.00000 12.71592 0.00000
+ 395 12.86295 0.00000 12.86295 0.00000
+ 396 12.87134 0.00000 12.87134 0.00000
+ 397 12.88778 0.00000 12.88778 0.00000
+ 398 13.00893 0.00000 13.00893 0.00000
+ 399 13.04793 0.00000 13.04793 0.00000
+ 400 13.06245 0.00000 13.06245 0.00000
+ 401 13.26830 0.00000 13.26830 0.00000
+ 402 13.41246 0.00000 13.41246 0.00000
+ 403 13.43462 0.00000 13.43462 0.00000
+ 404 13.47225 0.00000 13.47225 0.00000
+ 405 13.58830 0.00000 13.58830 0.00000
+ 406 13.60749 0.00000 13.60749 0.00000
+ 407 13.63697 0.00000 13.63697 0.00000
+ 408 13.63864 0.00000 13.63864 0.00000
+ 409 14.10695 0.00000 14.10695 0.00000
+ 410 14.27278 0.00000 14.27278 0.00000
+ 411 14.33592 0.00000 14.33592 0.00000
+ 412 14.36847 0.00000 14.36847 0.00000
+ 413 14.50130 0.00000 14.50130 0.00000
+ 414 14.69827 0.00000 14.69827 0.00000
+ 415 14.75062 0.00000 14.75062 0.00000
+ 416 14.78475 0.00000 14.78475 0.00000
+ 417 14.78717 0.00000 14.78717 0.00000
+ 418 14.79368 0.00000 14.79368 0.00000
+ 419 14.93185 0.00000 14.93185 0.00000
+ 420 15.01525 0.00000 15.01525 0.00000
+ 421 15.16167 0.00000 15.16167 0.00000
+ 422 15.28653 0.00000 15.28653 0.00000
+ 423 15.31892 0.00000 15.31892 0.00000
+ 424 15.31959 0.00000 15.31959 0.00000
+ 425 15.35995 0.00000 15.35995 0.00000
+ 426 15.41525 0.00000 15.41525 0.00000
+ 427 15.43182 0.00000 15.43182 0.00000
+ 428 15.53140 0.00000 15.53140 0.00000
+ 429 15.58550 0.00000 15.58550 0.00000
+ 430 15.68732 0.00000 15.68732 0.00000
+ 431 15.70452 0.00000 15.70452 0.00000
+ 432 15.80117 0.00000 15.80117 0.00000
+ 433 15.81584 0.00000 15.81584 0.00000
+ 434 15.83423 0.00000 15.83423 0.00000
+ 435 15.88841 0.00000 15.88841 0.00000
+ 436 15.91391 0.00000 15.91391 0.00000
+ 437 15.99072 0.00000 15.99072 0.00000
+ 438 16.07537 0.00000 16.07537 0.00000
+ 439 16.08968 0.00000 16.08968 0.00000
+ 440 16.16238 0.00000 16.16238 0.00000
+ 441 16.28715 0.00000 16.28715 0.00000
+ 442 16.40072 0.00000 16.40072 0.00000
+ 443 16.45227 0.00000 16.45227 0.00000
+ 444 16.56013 0.00000 16.56013 0.00000
+ 445 16.65115 0.00000 16.65115 0.00000
+ 446 16.69066 0.00000 16.69066 0.00000
+ 447 16.73051 0.00000 16.73051 0.00000
+ 448 16.74179 0.00000 16.74179 0.00000
+ 449 16.74566 0.00000 16.74566 0.00000
+ 450 16.96632 0.00000 16.96632 0.00000
+ 451 17.04897 0.00000 17.04897 0.00000
+ 452 17.09204 0.00000 17.09204 0.00000
+ 453 17.13202 0.00000 17.13202 0.00000
+ 454 17.18136 0.00000 17.18136 0.00000
+ 455 17.21126 0.00000 17.21126 0.00000
+ 456 17.27501 0.00000 17.27501 0.00000
+ 457 17.29867 0.00000 17.29867 0.00000
+ 458 17.32917 0.00000 17.32917 0.00000
+ 459 17.40429 0.00000 17.40429 0.00000
+ 460 17.48495 0.00000 17.48495 0.00000
+ 461 17.48857 0.00000 17.48857 0.00000
+ 462 17.56214 0.00000 17.56214 0.00000
+ 463 17.61658 0.00000 17.61658 0.00000
+ 464 17.72239 0.00000 17.72239 0.00000
+ 465 17.78828 0.00000 17.78828 0.00000
+
+Fermi level: 7.00679
+
+Gap: 2.541 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.23701 -0.20492 -0.45969
+ 1 Mg 0.03628 0.12447 -0.02080
+ 2 Mg -0.13928 0.42950 -0.17249
+ 3 Mg 0.15457 -0.27435 -0.38015
+ 4 Mg -0.03628 -0.12447 0.02080
+ 5 Mg -0.02644 -0.13589 0.00085
+ 6 Mg -0.23701 0.20492 0.45969
+ 7 Mg -0.22047 0.20941 0.45628
+ 8 Mg -0.04837 0.12325 0.04045
+ 9 Mg -0.15457 0.27435 0.38015
+ 10 Mg -0.16984 0.28122 0.36381
+ 11 Mg 0.13928 -0.42950 0.17249
+ 12 Mg -0.32756 -0.47110 0.44009
+ 13 Mg -0.31488 -0.36315 -0.09622
+ 14 Mg 0.00451 -0.03782 -0.00341
+ 15 Mg 0.12712 -0.35182 0.28873
+ 16 Mg -0.43497 -0.32020 -0.09444
+ 17 Mg 0.44721 0.32058 0.08197
+ 18 Mg 0.02931 0.67631 0.26018
+ 19 Mg -0.26473 0.32856 -0.21275
+ 20 Mg 0.31983 0.13765 0.62149
+ 21 Mg -2.72250 2.33766 5.64793
+ 22 Mg -0.64765 0.30626 0.09828
+ 23 Mg 0.18210 -0.42227 0.14886
+ 24 Mg 2.71446 -5.08362 3.36051
+ 25 Mg -5.44547 -3.71830 -1.13878
+ 26 Mg 0.06693 -0.10702 -0.03618
+ 27 Mg 0.26473 -0.32856 0.21275
+ 28 Mg -0.02931 -0.67631 -0.26018
+ 29 Mg 0.43497 0.32020 0.09444
+ 30 Mg -0.12712 0.35182 -0.28873
+ 31 Mg -0.00451 0.03782 0.00341
+ 32 Mg 0.32252 0.35500 0.11677
+ 33 Mg 5.44547 3.71830 1.13878
+ 34 Mg -2.71446 5.08362 -3.36051
+ 35 Mg 0.64765 -0.30626 -0.09828
+ 36 Mg 2.72250 -2.33766 -5.64793
+ 37 Mg -0.31983 -0.13765 -0.62149
+ 38 Mg 0.04837 -0.12325 -0.04045
+ 39 Mg 0.22047 -0.20941 -0.45628
+ 40 Mg -0.06693 0.10702 0.03618
+ 41 Mg 0.02644 0.13589 -0.00085
+ 42 Mg 0.31488 0.36315 0.09622
+ 43 Mg 0.32756 0.47110 -0.44009
+ 44 Mg -0.32252 -0.35500 -0.11677
+ 45 Mg 0.16984 -0.28122 -0.36381
+ 46 Mg -0.44721 -0.32058 -0.08197
+ 47 Mg -0.18210 0.42227 -0.14886
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O -0.16644 -0.19829 -0.06922
+ 50 O -0.34651 -0.31269 -0.09747
+ 51 O -0.96078 0.15471 -0.51858
+ 52 O -0.19718 0.21725 -0.00524
+ 53 O 0.23586 0.03987 -0.13021
+ 54 O 0.00000 -0.00000 -0.00000
+ 55 O 0.68889 -0.88484 -0.30710
+ 56 O 0.19718 -0.21725 0.00524
+ 57 O -0.16526 -0.23799 0.05150
+ 58 O 0.96344 0.16285 -0.53187
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O 0.37440 1.06457 -0.27989
+ 61 O 0.34651 0.31269 0.09747
+ 62 O -0.18562 0.17868 0.14221
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O 0.16644 0.19829 0.06922
+ 65 O 0.02716 0.00459 -0.01499
+ 66 O -0.37440 -1.06457 0.27989
+ 67 O 0.17570 -0.33619 0.21533
+ 68 O 0.00666 -0.14113 -0.25551
+ 69 O 0.96078 -0.15471 0.51858
+ 70 O -0.00278 -0.00047 0.00153
+ 71 O -0.68889 0.88484 0.30710
+ 72 O 0.34171 0.74529 0.84717
+ 73 O 0.17913 0.17254 0.15295
+ 74 O -0.23586 -0.03987 0.13021
+ 75 O -0.07618 0.15728 0.20316
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.03917 -0.25720 0.13572
+ 78 O -0.17913 -0.17254 -0.15295
+ 79 O -0.34171 -0.74529 -0.84717
+ 80 O -0.96344 -0.16285 0.53187
+ 81 O -0.01174 -0.31910 1.05546
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O -0.17182 0.22507 0.38362
+ 84 O -0.00666 0.14113 0.25551
+ 85 O -0.17570 0.33619 -0.21533
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O -0.02716 -0.00459 0.01499
+ 88 O 0.17182 -0.22507 -0.38362
+ 89 O 0.18562 -0.17868 -0.14221
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.00278 0.00047 -0.00153
+ 92 O 0.03917 0.25720 -0.13572
+ 93 O 0.16526 0.23799 -0.05150
+ 94 O 0.07618 -0.15728 -0.20316
+ 95 O 0.01174 0.31910 -1.05546
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMgMO OMgMO
+ Mg OMgg MO Mg
+ Mg MOMgg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.293427 0.142331 7.821252 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577570 -2.177104 7.115902 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.158166 5.235453 7.825355 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435242 2.901257 7.110768 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858844 0.143481 7.828116 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.719103 0.579094 6.404591 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.574702 -2.175955 7.122766 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.003150 -1.740114 5.699477 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578779 -1.305569 4.270297 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.002208 5.233236 7.833249 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.580514 5.669111 6.409776 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.720715 2.899040 7.118663 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.864042 3.334222 5.699246 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.870403 3.771541 4.268345 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437515 0.580495 6.404530 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.861179 1.011786 4.985464 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.724939 1.448014 3.556750 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.162565 -1.738526 5.694130 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578507 -1.297668 4.273436 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003782 -0.866859 2.843440 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.582657 5.667060 6.413457 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.038893 6.134265 5.062024 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.587340 6.541021 3.559503 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.299415 3.334920 5.695086 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.757503 3.704106 4.317727 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.937155 4.159387 2.830211 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016495 1.015283 4.980822 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.441232 1.447894 3.561139 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858944 1.878703 2.131143 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.162390 -0.866979 2.847829 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.576272 -0.430750 1.419115 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.000064 0.000540 0.000049 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.160783 6.105941 4.983007 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.655880 6.589765 3.574368 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.038778 7.045046 2.086852 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.306065 4.208130 2.845075 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.757618 4.614886 1.342555 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.863932 5.082092 -0.008878 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.016230 1.886604 2.134282 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.440600 2.321149 0.705102 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733308 -0.434248 1.423757 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156554 0.001941 -0.000012 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.160674 6.977610 2.136234 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.582767 7.414929 0.705333 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.870294 4.643210 1.421572 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.299240 5.080041 -0.005197 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.587238 2.319561 0.710449 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.731663 7.414231 0.709493 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.294435 -0.148091 4.624540 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.291863 7.694249 3.912517 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.423725 4.941009 4.618121 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.153359 2.617762 3.913834 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.855993 -0.144689 4.623669 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.849521 7.686076 3.909522 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.877718 8.131389 2.490745 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.294452 8.566869 1.068165 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.704962 4.941126 4.617931 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.005349 2.629866 3.909911 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.739214 3.054902 2.492062 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.153524 3.488764 1.069461 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.856985 0.729127 1.780039 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.875289 1.162136 0.355596 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.713377 8.119285 2.494668 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.856853 8.565467 1.070506 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718821 6.389371 8.179978 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.705000 5.808142 1.786458 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015499 6.246122 0.355832 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.568247 3.063075 2.495057 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.004882 3.496858 1.079532 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.580647 1.309794 8.185814 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.293444 0.725724 1.780910 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717637 1.164317 0.358712 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.438010 6.387713 8.185567 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.294254 6.824699 6.758204 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.713844 7.252293 5.325047 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.423687 5.808026 1.786648 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859195 6.241570 0.370888 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.580542 1.310545 8.189109 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156081 1.745122 6.764039 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.575578 2.183685 5.334073 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437839 -0.581101 6.048983 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.856908 6.823948 6.754909 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.434799 7.260387 5.335118 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296774 4.503030 6.048747 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.000559 1.746780 6.758450 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.575727 2.182282 5.336413 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.719814 -0.583282 6.045867 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859530 4.507581 6.033691 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:22:24 63.186680 -2.32 -0.0000
+iter: 2 18:22:29 63.245769 -3.54 -2.66 -0.0000
+iter: 3 18:22:33 63.417601c -3.29 -2.70 -0.0000
+iter: 4 18:22:38 63.420883c -4.37 -2.90 +0.0000
+iter: 5 18:22:42 63.438617c -3.88 -2.93 +0.0000
+iter: 6 18:22:47 63.441162c -4.72 -3.45 +0.0000
+iter: 7 18:22:51 63.441201c -4.60 -3.53 +0.0000
+iter: 8 18:22:56 63.442397c -5.22 -3.56 +0.0000
+iter: 9 18:23:01 63.442484c -6.12 -4.00 +0.0000
+iter: 10 18:23:05 63.442497c -6.69 -4.22c +0.0000
+iter: 11 18:23:10 63.442496c -7.76c -4.53c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (0.342203, -0.751897, 0.389653) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1257.981675
+Potential: +1803.303195
+External: +0.000000
+XC: -493.416148
+Entropy (-ST): -0.000001
+Local: +11.537124
+SIC: +0.000000
+--------------------------
+Free energy: +63.442496
+Extrapolated: +63.442496
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -70.86179 1.00000 -70.86179 1.00000
+ 1 -67.60524 1.00000 -67.60524 1.00000
+ 2 -67.60491 1.00000 -67.60491 1.00000
+ 3 -67.60104 1.00000 -67.60104 1.00000
+ 4 -67.60062 1.00000 -67.60062 1.00000
+ 5 -67.60045 1.00000 -67.60045 1.00000
+ 6 -67.60001 1.00000 -67.60001 1.00000
+ 7 -66.74338 1.00000 -66.74338 1.00000
+ 8 -66.74282 1.00000 -66.74282 1.00000
+ 9 -66.74165 1.00000 -66.74165 1.00000
+ 10 -66.74138 1.00000 -66.74138 1.00000
+ 11 -66.74099 1.00000 -66.74099 1.00000
+ 12 -66.74097 1.00000 -66.74097 1.00000
+ 13 -66.72651 1.00000 -66.72651 1.00000
+ 14 -66.72626 1.00000 -66.72626 1.00000
+ 15 -66.65415 1.00000 -66.65415 1.00000
+ 16 -66.65237 1.00000 -66.65237 1.00000
+ 17 -66.65196 1.00000 -66.65196 1.00000
+ 18 -66.65115 1.00000 -66.65115 1.00000
+ 19 -66.64989 1.00000 -66.64989 1.00000
+ 20 -66.64879 1.00000 -66.64879 1.00000
+ 21 -66.64860 1.00000 -66.64860 1.00000
+ 22 -66.64830 1.00000 -66.64830 1.00000
+ 23 -66.64748 1.00000 -66.64748 1.00000
+ 24 -66.64738 1.00000 -66.64738 1.00000
+ 25 -66.64737 1.00000 -66.64737 1.00000
+ 26 -66.64702 1.00000 -66.64702 1.00000
+ 27 -66.62737 1.00000 -66.62737 1.00000
+ 28 -66.62622 1.00000 -66.62622 1.00000
+ 29 -66.62577 1.00000 -66.62577 1.00000
+ 30 -66.62510 1.00000 -66.62510 1.00000
+ 31 -66.60327 1.00000 -66.60327 1.00000
+ 32 -66.60219 1.00000 -66.60219 1.00000
+ 33 -66.60158 1.00000 -66.60158 1.00000
+ 34 -66.60103 1.00000 -66.60103 1.00000
+ 35 -66.59638 1.00000 -66.59638 1.00000
+ 36 -66.59599 1.00000 -66.59599 1.00000
+ 37 -66.59553 1.00000 -66.59553 1.00000
+ 38 -66.59549 1.00000 -66.59549 1.00000
+ 39 -66.50915 1.00000 -66.50915 1.00000
+ 40 -66.50894 1.00000 -66.50894 1.00000
+ 41 -66.47690 1.00000 -66.47690 1.00000
+ 42 -66.47604 1.00000 -66.47604 1.00000
+ 43 -66.47529 1.00000 -66.47529 1.00000
+ 44 -66.47493 1.00000 -66.47493 1.00000
+ 45 -66.44423 1.00000 -66.44423 1.00000
+ 46 -66.44388 1.00000 -66.44388 1.00000
+ 47 -66.44338 1.00000 -66.44338 1.00000
+ 48 -66.44336 1.00000 -66.44336 1.00000
+ 49 -37.62473 1.00000 -37.62473 1.00000
+ 50 -37.62452 1.00000 -37.62452 1.00000
+ 51 -37.62203 1.00000 -37.62203 1.00000
+ 52 -34.46855 1.00000 -34.46855 1.00000
+ 53 -34.44408 1.00000 -34.44408 1.00000
+ 54 -34.44073 1.00000 -34.44073 1.00000
+ 55 -34.43758 1.00000 -34.43758 1.00000
+ 56 -34.43228 1.00000 -34.43228 1.00000
+ 57 -34.43201 1.00000 -34.43201 1.00000
+ 58 -34.29405 1.00000 -34.29405 1.00000
+ 59 -34.29345 1.00000 -34.29345 1.00000
+ 60 -34.29160 1.00000 -34.29160 1.00000
+ 61 -34.28375 1.00000 -34.28375 1.00000
+ 62 -34.28324 1.00000 -34.28324 1.00000
+ 63 -34.27996 1.00000 -34.27996 1.00000
+ 64 -34.27914 1.00000 -34.27914 1.00000
+ 65 -34.27894 1.00000 -34.27894 1.00000
+ 66 -34.27851 1.00000 -34.27851 1.00000
+ 67 -34.27035 1.00000 -34.27035 1.00000
+ 68 -34.26935 1.00000 -34.26935 1.00000
+ 69 -34.26805 1.00000 -34.26805 1.00000
+ 70 -33.49166 1.00000 -33.49166 1.00000
+ 71 -33.49131 1.00000 -33.49131 1.00000
+ 72 -33.48912 1.00000 -33.48912 1.00000
+ 73 -33.48758 1.00000 -33.48758 1.00000
+ 74 -33.48715 1.00000 -33.48715 1.00000
+ 75 -33.48625 1.00000 -33.48625 1.00000
+ 76 -33.48543 1.00000 -33.48543 1.00000
+ 77 -33.48493 1.00000 -33.48493 1.00000
+ 78 -33.48378 1.00000 -33.48378 1.00000
+ 79 -33.48294 1.00000 -33.48294 1.00000
+ 80 -33.48278 1.00000 -33.48278 1.00000
+ 81 -33.48047 1.00000 -33.48047 1.00000
+ 82 -33.48044 1.00000 -33.48044 1.00000
+ 83 -33.47988 1.00000 -33.47988 1.00000
+ 84 -33.47958 1.00000 -33.47958 1.00000
+ 85 -33.47956 1.00000 -33.47956 1.00000
+ 86 -33.47937 1.00000 -33.47937 1.00000
+ 87 -33.47926 1.00000 -33.47926 1.00000
+ 88 -33.47233 1.00000 -33.47233 1.00000
+ 89 -33.46935 1.00000 -33.46935 1.00000
+ 90 -33.46887 1.00000 -33.46887 1.00000
+ 91 -33.46735 1.00000 -33.46735 1.00000
+ 92 -33.46513 1.00000 -33.46513 1.00000
+ 93 -33.46401 1.00000 -33.46401 1.00000
+ 94 -33.42643 1.00000 -33.42643 1.00000
+ 95 -33.41228 1.00000 -33.41228 1.00000
+ 96 -33.41082 1.00000 -33.41082 1.00000
+ 97 -33.40775 1.00000 -33.40775 1.00000
+ 98 -33.40638 1.00000 -33.40638 1.00000
+ 99 -33.40638 1.00000 -33.40638 1.00000
+ 100 -33.40478 1.00000 -33.40478 1.00000
+ 101 -33.40407 1.00000 -33.40407 1.00000
+ 102 -33.40372 1.00000 -33.40372 1.00000
+ 103 -33.39937 1.00000 -33.39937 1.00000
+ 104 -33.39919 1.00000 -33.39919 1.00000
+ 105 -33.39743 1.00000 -33.39743 1.00000
+ 106 -33.39734 1.00000 -33.39734 1.00000
+ 107 -33.39463 1.00000 -33.39463 1.00000
+ 108 -33.39002 1.00000 -33.39002 1.00000
+ 109 -33.38991 1.00000 -33.38991 1.00000
+ 110 -33.38786 1.00000 -33.38786 1.00000
+ 111 -33.38775 1.00000 -33.38775 1.00000
+ 112 -33.38649 1.00000 -33.38649 1.00000
+ 113 -33.38255 1.00000 -33.38255 1.00000
+ 114 -33.38230 1.00000 -33.38230 1.00000
+ 115 -33.38091 1.00000 -33.38091 1.00000
+ 116 -33.38046 1.00000 -33.38046 1.00000
+ 117 -33.37898 1.00000 -33.37898 1.00000
+ 118 -33.37878 1.00000 -33.37878 1.00000
+ 119 -33.37767 1.00000 -33.37767 1.00000
+ 120 -33.37605 1.00000 -33.37605 1.00000
+ 121 -33.37538 1.00000 -33.37538 1.00000
+ 122 -33.37533 1.00000 -33.37533 1.00000
+ 123 -33.37466 1.00000 -33.37466 1.00000
+ 124 -33.37446 1.00000 -33.37446 1.00000
+ 125 -33.37389 1.00000 -33.37389 1.00000
+ 126 -33.37155 1.00000 -33.37155 1.00000
+ 127 -33.37144 1.00000 -33.37144 1.00000
+ 128 -33.37091 1.00000 -33.37091 1.00000
+ 129 -33.37019 1.00000 -33.37019 1.00000
+ 130 -33.37002 1.00000 -33.37002 1.00000
+ 131 -33.36718 1.00000 -33.36718 1.00000
+ 132 -33.36431 1.00000 -33.36431 1.00000
+ 133 -33.36401 1.00000 -33.36401 1.00000
+ 134 -33.36226 1.00000 -33.36226 1.00000
+ 135 -33.35964 1.00000 -33.35964 1.00000
+ 136 -33.35900 1.00000 -33.35900 1.00000
+ 137 -33.35794 1.00000 -33.35794 1.00000
+ 138 -33.35720 1.00000 -33.35720 1.00000
+ 139 -33.35636 1.00000 -33.35636 1.00000
+ 140 -33.35633 1.00000 -33.35633 1.00000
+ 141 -33.35487 1.00000 -33.35487 1.00000
+ 142 -33.35016 1.00000 -33.35016 1.00000
+ 143 -33.34962 1.00000 -33.34962 1.00000
+ 144 -33.34347 1.00000 -33.34347 1.00000
+ 145 -33.34298 1.00000 -33.34298 1.00000
+ 146 -33.34267 1.00000 -33.34267 1.00000
+ 147 -33.34248 1.00000 -33.34248 1.00000
+ 148 -33.34045 1.00000 -33.34045 1.00000
+ 149 -33.33991 1.00000 -33.33991 1.00000
+ 150 -33.33903 1.00000 -33.33903 1.00000
+ 151 -33.33800 1.00000 -33.33800 1.00000
+ 152 -33.33674 1.00000 -33.33674 1.00000
+ 153 -33.33619 1.00000 -33.33619 1.00000
+ 154 -33.33284 1.00000 -33.33284 1.00000
+ 155 -33.33036 1.00000 -33.33036 1.00000
+ 156 -33.32815 1.00000 -33.32815 1.00000
+ 157 -33.32764 1.00000 -33.32764 1.00000
+ 158 -33.32482 1.00000 -33.32482 1.00000
+ 159 -33.32307 1.00000 -33.32307 1.00000
+ 160 -33.31952 1.00000 -33.31952 1.00000
+ 161 -33.31937 1.00000 -33.31937 1.00000
+ 162 -33.31855 1.00000 -33.31855 1.00000
+ 163 -33.31769 1.00000 -33.31769 1.00000
+ 164 -33.31571 1.00000 -33.31571 1.00000
+ 165 -33.31401 1.00000 -33.31401 1.00000
+ 166 -33.24698 1.00000 -33.24698 1.00000
+ 167 -33.24522 1.00000 -33.24522 1.00000
+ 168 -33.24402 1.00000 -33.24402 1.00000
+ 169 -33.24351 1.00000 -33.24351 1.00000
+ 170 -33.24015 1.00000 -33.24015 1.00000
+ 171 -33.23877 1.00000 -33.23877 1.00000
+ 172 -33.22857 1.00000 -33.22857 1.00000
+ 173 -33.22603 1.00000 -33.22603 1.00000
+ 174 -33.21737 1.00000 -33.21737 1.00000
+ 175 -33.21659 1.00000 -33.21659 1.00000
+ 176 -33.21531 1.00000 -33.21531 1.00000
+ 177 -33.21410 1.00000 -33.21410 1.00000
+ 178 -33.21129 1.00000 -33.21129 1.00000
+ 179 -33.21073 1.00000 -33.21073 1.00000
+ 180 -33.20943 1.00000 -33.20943 1.00000
+ 181 -33.20909 1.00000 -33.20909 1.00000
+ 182 -33.20163 1.00000 -33.20163 1.00000
+ 183 -33.20004 1.00000 -33.20004 1.00000
+ 184 -33.17919 1.00000 -33.17919 1.00000
+ 185 -33.17879 1.00000 -33.17879 1.00000
+ 186 -33.17799 1.00000 -33.17799 1.00000
+ 187 -33.17763 1.00000 -33.17763 1.00000
+ 188 -33.17465 1.00000 -33.17465 1.00000
+ 189 -33.17455 1.00000 -33.17455 1.00000
+ 190 -33.17401 1.00000 -33.17401 1.00000
+ 191 -33.17240 1.00000 -33.17240 1.00000
+ 192 -33.17101 1.00000 -33.17101 1.00000
+ 193 -33.16888 1.00000 -33.16888 1.00000
+ 194 -33.16797 1.00000 -33.16797 1.00000
+ 195 -33.16665 1.00000 -33.16665 1.00000
+ 196 -14.43037 1.00000 -14.43037 1.00000
+ 197 -14.08395 1.00000 -14.08395 1.00000
+ 198 -14.07585 1.00000 -14.07585 1.00000
+ 199 -14.06610 1.00000 -14.06610 1.00000
+ 200 -13.93416 1.00000 -13.93416 1.00000
+ 201 -13.88943 1.00000 -13.88943 1.00000
+ 202 -13.87025 1.00000 -13.87025 1.00000
+ 203 -13.80086 1.00000 -13.80086 1.00000
+ 204 -13.77374 1.00000 -13.77374 1.00000
+ 205 -13.77095 1.00000 -13.77095 1.00000
+ 206 -13.76571 1.00000 -13.76571 1.00000
+ 207 -13.70375 1.00000 -13.70375 1.00000
+ 208 -13.67724 1.00000 -13.67724 1.00000
+ 209 -13.60851 1.00000 -13.60851 1.00000
+ 210 -13.52455 1.00000 -13.52455 1.00000
+ 211 -13.52148 1.00000 -13.52148 1.00000
+ 212 -13.51060 1.00000 -13.51060 1.00000
+ 213 -13.49151 1.00000 -13.49151 1.00000
+ 214 -13.41779 1.00000 -13.41779 1.00000
+ 215 -13.39186 1.00000 -13.39186 1.00000
+ 216 -13.36245 1.00000 -13.36245 1.00000
+ 217 -13.34348 1.00000 -13.34348 1.00000
+ 218 -13.30718 1.00000 -13.30718 1.00000
+ 219 -13.29210 1.00000 -13.29210 1.00000
+ 220 -13.27422 1.00000 -13.27422 1.00000
+ 221 -13.25757 1.00000 -13.25757 1.00000
+ 222 -13.24379 1.00000 -13.24379 1.00000
+ 223 -13.21333 1.00000 -13.21333 1.00000
+ 224 -13.18182 1.00000 -13.18182 1.00000
+ 225 -13.15083 1.00000 -13.15083 1.00000
+ 226 -13.12351 1.00000 -13.12351 1.00000
+ 227 -13.10177 1.00000 -13.10177 1.00000
+ 228 -13.08568 1.00000 -13.08568 1.00000
+ 229 -13.06505 1.00000 -13.06505 1.00000
+ 230 -13.04130 1.00000 -13.04130 1.00000
+ 231 -13.03675 1.00000 -13.03675 1.00000
+ 232 -13.02526 1.00000 -13.02526 1.00000
+ 233 -13.02510 1.00000 -13.02510 1.00000
+ 234 -13.01786 1.00000 -13.01786 1.00000
+ 235 -13.00529 1.00000 -13.00529 1.00000
+ 236 -12.99977 1.00000 -12.99977 1.00000
+ 237 -12.98207 1.00000 -12.98207 1.00000
+ 238 -12.98082 1.00000 -12.98082 1.00000
+ 239 -12.95945 1.00000 -12.95945 1.00000
+ 240 -12.94274 1.00000 -12.94274 1.00000
+ 241 -12.90642 1.00000 -12.90642 1.00000
+ 242 -12.88397 1.00000 -12.88397 1.00000
+ 243 -0.01183 1.00000 -0.01183 1.00000
+ 244 0.43102 1.00000 0.43102 1.00000
+ 245 0.44096 1.00000 0.44096 1.00000
+ 246 0.44329 1.00000 0.44329 1.00000
+ 247 0.44533 1.00000 0.44533 1.00000
+ 248 0.87201 1.00000 0.87201 1.00000
+ 249 0.87439 1.00000 0.87439 1.00000
+ 250 0.87920 1.00000 0.87920 1.00000
+ 251 1.28830 1.00000 1.28830 1.00000
+ 252 1.30281 1.00000 1.30281 1.00000
+ 253 1.33154 1.00000 1.33154 1.00000
+ 254 1.43628 1.00000 1.43628 1.00000
+ 255 1.44433 1.00000 1.44433 1.00000
+ 256 1.45241 1.00000 1.45241 1.00000
+ 257 1.48838 1.00000 1.48838 1.00000
+ 258 1.48897 1.00000 1.48897 1.00000
+ 259 1.51841 1.00000 1.51841 1.00000
+ 260 1.52172 1.00000 1.52172 1.00000
+ 261 1.58624 1.00000 1.58624 1.00000
+ 262 1.63153 1.00000 1.63153 1.00000
+ 263 1.68217 1.00000 1.68217 1.00000
+ 264 1.68958 1.00000 1.68958 1.00000
+ 265 1.71436 1.00000 1.71436 1.00000
+ 266 1.72684 1.00000 1.72684 1.00000
+ 267 1.75433 1.00000 1.75433 1.00000
+ 268 1.75638 1.00000 1.75638 1.00000
+ 269 1.75735 1.00000 1.75735 1.00000
+ 270 1.78753 1.00000 1.78753 1.00000
+ 271 1.79896 1.00000 1.79896 1.00000
+ 272 1.82324 1.00000 1.82324 1.00000
+ 273 1.89440 1.00000 1.89440 1.00000
+ 274 1.90266 1.00000 1.90266 1.00000
+ 275 1.90585 1.00000 1.90585 1.00000
+ 276 2.00018 1.00000 2.00018 1.00000
+ 277 2.02248 1.00000 2.02248 1.00000
+ 278 2.08028 1.00000 2.08028 1.00000
+ 279 2.18543 1.00000 2.18543 1.00000
+ 280 2.24472 1.00000 2.24472 1.00000
+ 281 2.29977 1.00000 2.29977 1.00000
+ 282 2.31025 1.00000 2.31025 1.00000
+ 283 2.32243 1.00000 2.32243 1.00000
+ 284 2.39787 1.00000 2.39787 1.00000
+ 285 2.53993 1.00000 2.53993 1.00000
+ 286 2.54388 1.00000 2.54388 1.00000
+ 287 2.55080 1.00000 2.55080 1.00000
+ 288 2.57989 1.00000 2.57989 1.00000
+ 289 2.61779 1.00000 2.61779 1.00000
+ 290 2.64004 1.00000 2.64004 1.00000
+ 291 2.65001 1.00000 2.65001 1.00000
+ 292 2.72147 1.00000 2.72147 1.00000
+ 293 2.76008 1.00000 2.76008 1.00000
+ 294 2.78273 1.00000 2.78273 1.00000
+ 295 2.78305 1.00000 2.78305 1.00000
+ 296 2.78623 1.00000 2.78623 1.00000
+ 297 2.88270 1.00000 2.88270 1.00000
+ 298 2.91666 1.00000 2.91666 1.00000
+ 299 2.97868 1.00000 2.97868 1.00000
+ 300 3.05678 1.00000 3.05678 1.00000
+ 301 3.09374 1.00000 3.09374 1.00000
+ 302 3.16066 1.00000 3.16066 1.00000
+ 303 3.20936 1.00000 3.20936 1.00000
+ 304 3.32864 1.00000 3.32864 1.00000
+ 305 3.36000 1.00000 3.36000 1.00000
+ 306 3.36045 1.00000 3.36045 1.00000
+ 307 3.36852 1.00000 3.36852 1.00000
+ 308 3.37384 1.00000 3.37384 1.00000
+ 309 3.59780 1.00000 3.59780 1.00000
+ 310 3.64392 1.00000 3.64392 1.00000
+ 311 3.73738 1.00000 3.73738 1.00000
+ 312 3.77319 1.00000 3.77319 1.00000
+ 313 3.79145 1.00000 3.79145 1.00000
+ 314 4.00918 1.00000 4.00918 1.00000
+ 315 4.03423 1.00000 4.03423 1.00000
+ 316 4.06441 1.00000 4.06441 1.00000
+ 317 4.06448 1.00000 4.06448 1.00000
+ 318 4.12301 1.00000 4.12301 1.00000
+ 319 4.15834 1.00000 4.15834 1.00000
+ 320 4.22402 1.00000 4.22402 1.00000
+ 321 4.22699 1.00000 4.22699 1.00000
+ 322 4.23730 1.00000 4.23730 1.00000
+ 323 4.24425 1.00000 4.24425 1.00000
+ 324 4.25649 1.00000 4.25649 1.00000
+ 325 4.26197 1.00000 4.26197 1.00000
+ 326 4.29538 1.00000 4.29538 1.00000
+ 327 4.31064 1.00000 4.31064 1.00000
+ 328 4.33786 1.00000 4.33786 1.00000
+ 329 4.34333 1.00000 4.34333 1.00000
+ 330 4.36505 1.00000 4.36505 1.00000
+ 331 4.38080 1.00000 4.38080 1.00000
+ 332 4.38980 1.00000 4.38980 1.00000
+ 333 4.39654 1.00000 4.39654 1.00000
+ 334 4.41126 1.00000 4.41126 1.00000
+ 335 4.42303 1.00000 4.42303 1.00000
+ 336 4.42866 1.00000 4.42866 1.00000
+ 337 4.43770 1.00000 4.43770 1.00000
+ 338 4.49062 1.00000 4.49062 1.00000
+ 339 4.51104 1.00000 4.51104 1.00000
+ 340 4.53311 1.00000 4.53311 1.00000
+ 341 4.55388 1.00000 4.55388 1.00000
+ 342 4.56254 1.00000 4.56254 1.00000
+ 343 4.56967 1.00000 4.56967 1.00000
+ 344 4.59696 1.00000 4.59696 1.00000
+ 345 4.60299 1.00000 4.60299 1.00000
+ 346 4.62108 1.00000 4.62108 1.00000
+ 347 4.68322 1.00000 4.68322 1.00000
+ 348 4.70381 1.00000 4.70381 1.00000
+ 349 4.73391 1.00000 4.73391 1.00000
+ 350 4.74480 1.00000 4.74480 1.00000
+ 351 4.76608 1.00000 4.76608 1.00000
+ 352 4.77229 1.00000 4.77229 1.00000
+ 353 4.80478 1.00000 4.80478 1.00000
+ 354 4.84872 1.00000 4.84872 1.00000
+ 355 4.87286 1.00000 4.87286 1.00000
+ 356 4.87313 1.00000 4.87313 1.00000
+ 357 4.88086 1.00000 4.88086 1.00000
+ 358 4.89010 1.00000 4.89010 1.00000
+ 359 4.91303 1.00000 4.91303 1.00000
+ 360 4.92821 1.00000 4.92821 1.00000
+ 361 4.94096 1.00000 4.94096 1.00000
+ 362 4.95699 1.00000 4.95699 1.00000
+ 363 4.96847 1.00000 4.96847 1.00000
+ 364 4.97165 1.00000 4.97165 1.00000
+ 365 5.01556 1.00000 5.01556 1.00000
+ 366 5.03406 1.00000 5.03406 1.00000
+ 367 5.04653 1.00000 5.04653 1.00000
+ 368 5.05982 1.00000 5.05982 1.00000
+ 369 5.06062 1.00000 5.06062 1.00000
+ 370 5.12598 1.00000 5.12598 1.00000
+ 371 5.15290 1.00000 5.15290 1.00000
+ 372 5.18148 1.00000 5.18148 1.00000
+ 373 5.22175 1.00000 5.22175 1.00000
+ 374 5.25476 1.00000 5.25476 1.00000
+ 375 5.27754 1.00000 5.27754 1.00000
+ 376 5.33023 1.00000 5.33023 1.00000
+ 377 5.34475 1.00000 5.34475 1.00000
+ 378 5.35851 1.00000 5.35851 1.00000
+ 379 5.44205 1.00000 5.44205 1.00000
+ 380 5.53111 1.00000 5.53111 1.00000
+ 381 5.55785 1.00000 5.55785 1.00000
+ 382 5.56859 1.00000 5.56859 1.00000
+ 383 5.61875 1.00000 5.61875 1.00000
+ 384 5.63695 1.00000 5.63695 1.00000
+ 385 9.03713 0.00000 9.03713 0.00000
+ 386 9.05027 0.00000 9.05027 0.00000
+ 387 9.07514 0.00000 9.07514 0.00000
+ 388 9.30869 0.00000 9.30869 0.00000
+ 389 11.79751 0.00000 11.79751 0.00000
+ 390 12.06928 0.00000 12.06928 0.00000
+ 391 12.19692 0.00000 12.19692 0.00000
+ 392 12.24683 0.00000 12.24683 0.00000
+ 393 12.48175 0.00000 12.48175 0.00000
+ 394 12.68069 0.00000 12.68069 0.00000
+ 395 12.80995 0.00000 12.80995 0.00000
+ 396 12.82592 0.00000 12.82592 0.00000
+ 397 12.83386 0.00000 12.83386 0.00000
+ 398 13.00773 0.00000 13.00773 0.00000
+ 399 13.06209 0.00000 13.06209 0.00000
+ 400 13.06908 0.00000 13.06908 0.00000
+ 401 13.33529 0.00000 13.33529 0.00000
+ 402 13.41977 0.00000 13.41977 0.00000
+ 403 13.60793 0.00000 13.60793 0.00000
+ 404 13.64547 0.00000 13.64547 0.00000
+ 405 13.71125 0.00000 13.71125 0.00000
+ 406 13.71992 0.00000 13.71992 0.00000
+ 407 13.76069 0.00000 13.76069 0.00000
+ 408 13.81911 0.00000 13.81911 0.00000
+ 409 14.10734 0.00000 14.10734 0.00000
+ 410 14.25621 0.00000 14.25621 0.00000
+ 411 14.29337 0.00000 14.29337 0.00000
+ 412 14.32773 0.00000 14.32773 0.00000
+ 413 14.47763 0.00000 14.47763 0.00000
+ 414 14.67245 0.00000 14.67245 0.00000
+ 415 14.71814 0.00000 14.71814 0.00000
+ 416 14.73522 0.00000 14.73522 0.00000
+ 417 14.74567 0.00000 14.74567 0.00000
+ 418 14.90918 0.00000 14.90918 0.00000
+ 419 14.94254 0.00000 14.94254 0.00000
+ 420 14.95943 0.00000 14.95943 0.00000
+ 421 15.14314 0.00000 15.14314 0.00000
+ 422 15.26535 0.00000 15.26535 0.00000
+ 423 15.26931 0.00000 15.26931 0.00000
+ 424 15.29000 0.00000 15.29000 0.00000
+ 425 15.36436 0.00000 15.36436 0.00000
+ 426 15.41920 0.00000 15.41920 0.00000
+ 427 15.42642 0.00000 15.42642 0.00000
+ 428 15.51477 0.00000 15.51477 0.00000
+ 429 15.54739 0.00000 15.54739 0.00000
+ 430 15.66363 0.00000 15.66363 0.00000
+ 431 15.73434 0.00000 15.73434 0.00000
+ 432 15.73964 0.00000 15.73964 0.00000
+ 433 15.76552 0.00000 15.76552 0.00000
+ 434 15.80033 0.00000 15.80033 0.00000
+ 435 15.83418 0.00000 15.83418 0.00000
+ 436 15.98339 0.00000 15.98339 0.00000
+ 437 16.08611 0.00000 16.08611 0.00000
+ 438 16.15656 0.00000 16.15656 0.00000
+ 439 16.19360 0.00000 16.19360 0.00000
+ 440 16.32628 0.00000 16.32628 0.00000
+ 441 16.32680 0.00000 16.32680 0.00000
+ 442 16.41072 0.00000 16.41072 0.00000
+ 443 16.45534 0.00000 16.45534 0.00000
+ 444 16.53176 0.00000 16.53176 0.00000
+ 445 16.58151 0.00000 16.58151 0.00000
+ 446 16.59879 0.00000 16.59879 0.00000
+ 447 16.63176 0.00000 16.63176 0.00000
+ 448 16.67277 0.00000 16.67277 0.00000
+ 449 16.78711 0.00000 16.78711 0.00000
+ 450 16.91213 0.00000 16.91213 0.00000
+ 451 16.98961 0.00000 16.98961 0.00000
+ 452 17.01196 0.00000 17.01196 0.00000
+ 453 17.11447 0.00000 17.11447 0.00000
+ 454 17.11606 0.00000 17.11606 0.00000
+ 455 17.15156 0.00000 17.15156 0.00000
+ 456 17.19255 0.00000 17.19255 0.00000
+ 457 17.22485 0.00000 17.22485 0.00000
+ 458 17.23449 0.00000 17.23449 0.00000
+ 459 17.34499 0.00000 17.34499 0.00000
+ 460 17.42623 0.00000 17.42623 0.00000
+ 461 17.44959 0.00000 17.44959 0.00000
+ 462 17.49382 0.00000 17.49382 0.00000
+ 463 17.63947 0.00000 17.63947 0.00000
+ 464 17.69999 0.00000 17.69999 0.00000
+ 465 17.82776 0.00000 17.82776 0.00000
+
+Fermi level: 7.35219
+
+Gap: 3.400 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00580 -0.17619 -0.25588
+ 1 Mg 0.01047 0.03391 -0.00421
+ 2 Mg -0.02621 0.16428 -0.22063
+ 3 Mg 0.02951 -0.01775 -0.27739
+ 4 Mg -0.01047 -0.03391 0.00421
+ 5 Mg 0.01842 -0.06806 -0.06173
+ 6 Mg -0.00580 0.17619 0.25588
+ 7 Mg -0.16949 0.20614 0.16229
+ 8 Mg 0.04308 0.07845 0.02778
+ 9 Mg -0.02951 0.01775 0.27739
+ 10 Mg -0.20983 0.04904 0.17808
+ 11 Mg 0.02621 -0.16428 0.22063
+ 12 Mg -0.14254 -0.19286 0.19236
+ 13 Mg -0.23994 -0.12506 0.07022
+ 14 Mg 0.02996 -0.06119 0.03553
+ 15 Mg -0.03847 -0.25836 0.12257
+ 16 Mg -0.16687 -0.26299 0.02340
+ 17 Mg 0.17012 0.20592 0.15877
+ 18 Mg 0.00841 0.29493 0.10554
+ 19 Mg -0.18623 0.22038 0.00148
+ 20 Mg 0.13839 0.04991 0.26596
+ 21 Mg -1.66801 1.44271 3.46861
+ 22 Mg -0.27946 0.12153 0.04060
+ 23 Mg 0.21124 -0.13300 0.11848
+ 24 Mg 1.66097 -3.11852 2.05387
+ 25 Mg -3.34049 -2.28930 -0.70365
+ 26 Mg 0.01732 -0.02921 -0.01113
+ 27 Mg 0.18623 -0.22038 -0.00148
+ 28 Mg -0.00841 -0.29493 -0.10554
+ 29 Mg 0.16687 0.26299 -0.02340
+ 30 Mg 0.03847 0.25836 -0.12257
+ 31 Mg -0.02996 0.06119 -0.03553
+ 32 Mg 0.23995 0.06330 0.12863
+ 33 Mg 3.34049 2.28930 0.70365
+ 34 Mg -1.66097 3.11852 -2.05387
+ 35 Mg 0.27946 -0.12153 -0.04060
+ 36 Mg 1.66801 -1.44271 -3.46861
+ 37 Mg -0.13839 -0.04991 -0.26596
+ 38 Mg -0.04308 -0.07845 -0.02778
+ 39 Mg 0.16949 -0.20614 -0.16229
+ 40 Mg -0.01732 0.02921 0.01113
+ 41 Mg -0.01842 0.06806 0.06173
+ 42 Mg 0.23994 0.12506 -0.07022
+ 43 Mg 0.14254 0.19286 -0.19236
+ 44 Mg -0.23995 -0.06330 -0.12863
+ 45 Mg 0.20983 -0.04904 -0.17808
+ 46 Mg -0.17012 -0.20592 -0.15877
+ 47 Mg -0.21124 0.13300 -0.11848
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O -0.05379 -0.11222 -0.02225
+ 50 O 0.10730 0.03802 0.00943
+ 51 O -0.60282 0.09128 -0.30993
+ 52 O -0.10565 0.06859 0.00763
+ 53 O 0.12741 0.02154 -0.07033
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O 0.44263 -0.53391 -0.19033
+ 56 O 0.10565 -0.06859 -0.00763
+ 57 O -0.07381 -0.08564 0.05891
+ 58 O 0.60455 0.10219 -0.33374
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O 0.24355 0.64990 -0.18848
+ 61 O -0.10730 -0.03802 -0.00943
+ 62 O -0.10740 0.05500 0.04113
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.05379 0.11222 0.02225
+ 65 O -0.01853 -0.00313 0.01023
+ 66 O -0.24355 -0.64990 0.18848
+ 67 O -0.05513 0.10775 -0.06688
+ 68 O -0.01972 -0.03865 -0.12375
+ 69 O 0.60282 -0.09128 0.30993
+ 70 O -0.00474 -0.00080 0.00262
+ 71 O -0.44263 0.53391 0.19033
+ 72 O 0.21654 0.45270 0.53085
+ 73 O 0.08281 0.04932 0.08892
+ 74 O -0.12741 -0.02154 0.07033
+ 75 O -0.03692 0.09689 0.07233
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.04175 -0.09351 0.07374
+ 78 O -0.08281 -0.04932 -0.08892
+ 79 O -0.21654 -0.45270 -0.53085
+ 80 O -0.60455 -0.10219 0.33374
+ 81 O -0.02162 -0.19683 0.65465
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.05548 -0.01051 -0.09929
+ 84 O 0.01972 0.03865 0.12375
+ 85 O 0.05513 -0.10775 0.06688
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O 0.01853 0.00313 -0.01023
+ 88 O -0.05548 0.01051 0.09929
+ 89 O 0.10740 -0.05500 -0.04113
+ 90 O -0.00000 0.00000 -0.00000
+ 91 O 0.00474 0.00080 -0.00262
+ 92 O 0.04175 0.09351 -0.07374
+ 93 O 0.07381 0.08564 -0.05891
+ 94 O 0.03692 -0.09689 -0.07233
+ 95 O 0.02162 0.19683 -0.65465
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MggO
+ OMggO OMgMO
+ Mg OMgg MO Mg
+ Mg O MOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.293088 0.135858 7.811761 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577172 -2.175811 7.115738 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.159189 5.241619 7.817294 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434092 2.900465 7.100545 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858446 0.142188 7.828279 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718452 0.576562 6.402363 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.574363 -2.169481 7.132256 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.009390 -1.732557 5.705587 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.577250 -1.302669 4.271322 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.003358 5.234028 7.843473 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.588183 5.671035 6.416405 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.721738 2.892874 7.126723 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.869368 3.327001 5.706432 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.861567 3.766827 4.270827 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.438599 0.578265 6.405811 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.859859 1.002265 4.990047 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.731202 1.438343 3.557543 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.168952 -1.730916 5.699907 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578827 -1.286649 4.277389 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.010651 -0.858723 2.843377 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.587829 5.668937 6.423400 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.100607 6.187634 5.190350 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.597785 6.545577 3.561023 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.307141 3.329887 5.699445 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.818959 3.588728 4.393721 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.060745 4.074696 2.804182 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017157 1.014169 4.980401 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.448101 1.439758 3.561202 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858624 1.867684 2.127190 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.168653 -0.857308 2.847036 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.577591 -0.421230 1.414532 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001149 0.002770 -0.001232 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.169623 6.108421 4.987715 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.779470 6.674455 3.600397 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.100234 7.160423 2.010858 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.316510 4.203575 2.843556 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.819332 4.561518 1.214229 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.869103 5.080214 -0.018821 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.014701 1.883704 2.133257 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.446840 2.313592 0.698992 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.732646 -0.433134 1.424178 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.155903 0.004473 0.002216 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.169510 6.982325 2.133752 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.588093 7.422150 0.698147 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.861454 4.640730 1.416863 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.306908 5.078116 -0.011826 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.580851 2.311951 0.704672 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.723936 7.419265 0.705134 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.292402 -0.152252 4.623699 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.295547 7.695451 3.912804 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.401434 4.944390 4.606647 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.149437 2.620357 3.914107 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.851264 -0.143890 4.621058 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.833163 7.666315 3.902482 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.881640 8.128794 2.490472 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.291697 8.563647 1.070321 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.682607 4.944904 4.605590 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.014347 2.653914 3.902953 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.735530 3.053701 2.491775 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.149545 3.490848 1.071024 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.854952 0.733287 1.780880 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874635 1.162025 0.355957 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.704378 8.095237 2.501626 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.858747 8.569172 1.068209 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718112 6.387898 8.175370 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.682709 5.804761 1.797932 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015326 6.246093 0.355927 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.551888 3.082837 2.502097 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.012887 3.513611 1.099162 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.583735 1.311669 8.189108 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.288715 0.724925 1.783520 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716262 1.167902 0.361435 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.439539 6.384196 8.188304 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.291166 6.822824 6.754910 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.705839 7.235540 5.305417 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.401333 5.804247 1.798989 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.858408 6.234288 0.395102 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.578634 1.310289 8.185734 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156789 1.746595 6.768647 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.577472 2.179979 5.336369 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437184 -0.580990 6.048622 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.858817 6.824204 6.758283 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.430819 7.258304 5.333555 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296601 4.503059 6.048652 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.002088 1.750297 6.755713 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.572972 2.185504 5.334258 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721188 -0.586866 6.043144 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.860317 4.514863 6.009477 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:23:18 60.707008 -1.92 -0.0000
+iter: 2 18:23:22 60.823033 -3.18 -2.49 -0.0000
+iter: 3 18:23:27 61.178786 -2.83 -2.53 -0.0000
+iter: 4 18:23:31 61.185600c -3.95 -2.74 -0.0000
+iter: 5 18:23:36 61.212457c -3.37 -2.77 -0.0000
+iter: 6 18:23:40 61.220019c -4.58 -3.29 -0.0000
+iter: 7 18:23:45 61.223444c -4.90 -3.41 -0.0000
+iter: 8 18:23:49 61.224186c -4.91 -3.55 -0.0000
+iter: 9 18:23:54 61.224335c -6.10 -3.79 -0.0000
+iter: 10 18:23:59 61.224402c -6.17 -4.02c -0.0000
+iter: 11 18:24:03 61.224404c -6.92 -4.32c -0.0000
+iter: 12 18:24:08 61.224407c -7.42c -4.34c -0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (1.244210, -3.737959, 1.109277) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1247.620779
+Potential: +1793.204800
+External: +0.000000
+XC: -495.895692
+Entropy (-ST): -0.000006
+Local: +11.536081
+SIC: +0.000000
+--------------------------
+Free energy: +61.224404
+Extrapolated: +61.224407
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -69.41012 1.00000 -69.41012 1.00000
+ 1 -66.98803 1.00000 -66.98803 1.00000
+ 2 -66.98793 1.00000 -66.98793 1.00000
+ 3 -66.98761 1.00000 -66.98761 1.00000
+ 4 -66.98738 1.00000 -66.98738 1.00000
+ 5 -66.98717 1.00000 -66.98717 1.00000
+ 6 -66.98716 1.00000 -66.98716 1.00000
+ 7 -66.72511 1.00000 -66.72511 1.00000
+ 8 -66.72234 1.00000 -66.72234 1.00000
+ 9 -66.72191 1.00000 -66.72191 1.00000
+ 10 -66.72149 1.00000 -66.72149 1.00000
+ 11 -66.72084 1.00000 -66.72084 1.00000
+ 12 -66.72075 1.00000 -66.72075 1.00000
+ 13 -66.72055 1.00000 -66.72055 1.00000
+ 14 -66.72024 1.00000 -66.72024 1.00000
+ 15 -66.72012 1.00000 -66.72012 1.00000
+ 16 -66.71931 1.00000 -66.71931 1.00000
+ 17 -66.71913 1.00000 -66.71913 1.00000
+ 18 -66.71874 1.00000 -66.71874 1.00000
+ 19 -66.71857 1.00000 -66.71857 1.00000
+ 20 -66.71826 1.00000 -66.71826 1.00000
+ 21 -66.71809 1.00000 -66.71809 1.00000
+ 22 -66.71777 1.00000 -66.71777 1.00000
+ 23 -66.71776 1.00000 -66.71776 1.00000
+ 24 -66.71686 1.00000 -66.71686 1.00000
+ 25 -66.71682 1.00000 -66.71682 1.00000
+ 26 -66.71633 1.00000 -66.71633 1.00000
+ 27 -66.71506 1.00000 -66.71506 1.00000
+ 28 -66.71456 1.00000 -66.71456 1.00000
+ 29 -66.71408 1.00000 -66.71408 1.00000
+ 30 -66.71366 1.00000 -66.71366 1.00000
+ 31 -66.64159 1.00000 -66.64159 1.00000
+ 32 -66.64069 1.00000 -66.64069 1.00000
+ 33 -66.63986 1.00000 -66.63986 1.00000
+ 34 -66.63951 1.00000 -66.63951 1.00000
+ 35 -66.63853 1.00000 -66.63853 1.00000
+ 36 -66.63834 1.00000 -66.63834 1.00000
+ 37 -66.62187 1.00000 -66.62187 1.00000
+ 38 -66.62147 1.00000 -66.62147 1.00000
+ 39 -66.62097 1.00000 -66.62097 1.00000
+ 40 -66.62090 1.00000 -66.62090 1.00000
+ 41 -66.61337 1.00000 -66.61337 1.00000
+ 42 -66.61324 1.00000 -66.61324 1.00000
+ 43 -66.60987 1.00000 -66.60987 1.00000
+ 44 -66.60968 1.00000 -66.60968 1.00000
+ 45 -66.60392 1.00000 -66.60392 1.00000
+ 46 -66.60364 1.00000 -66.60364 1.00000
+ 47 -66.60316 1.00000 -66.60316 1.00000
+ 48 -66.60314 1.00000 -66.60314 1.00000
+ 49 -36.16211 1.00000 -36.16211 1.00000
+ 50 -36.16091 1.00000 -36.16091 1.00000
+ 51 -36.15957 1.00000 -36.15957 1.00000
+ 52 -33.82404 1.00000 -33.82404 1.00000
+ 53 -33.81467 1.00000 -33.81467 1.00000
+ 54 -33.81434 1.00000 -33.81434 1.00000
+ 55 -33.80966 1.00000 -33.80966 1.00000
+ 56 -33.80925 1.00000 -33.80925 1.00000
+ 57 -33.80920 1.00000 -33.80920 1.00000
+ 58 -33.69261 1.00000 -33.69261 1.00000
+ 59 -33.69258 1.00000 -33.69258 1.00000
+ 60 -33.69195 1.00000 -33.69195 1.00000
+ 61 -33.68681 1.00000 -33.68681 1.00000
+ 62 -33.68657 1.00000 -33.68657 1.00000
+ 63 -33.68611 1.00000 -33.68611 1.00000
+ 64 -33.68598 1.00000 -33.68598 1.00000
+ 65 -33.68543 1.00000 -33.68543 1.00000
+ 66 -33.68463 1.00000 -33.68463 1.00000
+ 67 -33.68105 1.00000 -33.68105 1.00000
+ 68 -33.68000 1.00000 -33.68000 1.00000
+ 69 -33.67939 1.00000 -33.67939 1.00000
+ 70 -33.50592 1.00000 -33.50592 1.00000
+ 71 -33.48979 1.00000 -33.48979 1.00000
+ 72 -33.48892 1.00000 -33.48892 1.00000
+ 73 -33.48776 1.00000 -33.48776 1.00000
+ 74 -33.48725 1.00000 -33.48725 1.00000
+ 75 -33.48705 1.00000 -33.48705 1.00000
+ 76 -33.48514 1.00000 -33.48514 1.00000
+ 77 -33.48489 1.00000 -33.48489 1.00000
+ 78 -33.48430 1.00000 -33.48430 1.00000
+ 79 -33.48238 1.00000 -33.48238 1.00000
+ 80 -33.48150 1.00000 -33.48150 1.00000
+ 81 -33.48069 1.00000 -33.48069 1.00000
+ 82 -33.47990 1.00000 -33.47990 1.00000
+ 83 -33.47981 1.00000 -33.47981 1.00000
+ 84 -33.47769 1.00000 -33.47769 1.00000
+ 85 -33.47511 1.00000 -33.47511 1.00000
+ 86 -33.47507 1.00000 -33.47507 1.00000
+ 87 -33.47433 1.00000 -33.47433 1.00000
+ 88 -33.47413 1.00000 -33.47413 1.00000
+ 89 -33.47332 1.00000 -33.47332 1.00000
+ 90 -33.47289 1.00000 -33.47289 1.00000
+ 91 -33.47205 1.00000 -33.47205 1.00000
+ 92 -33.47005 1.00000 -33.47005 1.00000
+ 93 -33.46843 1.00000 -33.46843 1.00000
+ 94 -33.46842 1.00000 -33.46842 1.00000
+ 95 -33.46832 1.00000 -33.46832 1.00000
+ 96 -33.46647 1.00000 -33.46647 1.00000
+ 97 -33.46592 1.00000 -33.46592 1.00000
+ 98 -33.46525 1.00000 -33.46525 1.00000
+ 99 -33.46393 1.00000 -33.46393 1.00000
+ 100 -33.46345 1.00000 -33.46345 1.00000
+ 101 -33.46204 1.00000 -33.46204 1.00000
+ 102 -33.46145 1.00000 -33.46145 1.00000
+ 103 -33.45947 1.00000 -33.45947 1.00000
+ 104 -33.45896 1.00000 -33.45896 1.00000
+ 105 -33.45644 1.00000 -33.45644 1.00000
+ 106 -33.45638 1.00000 -33.45638 1.00000
+ 107 -33.45562 1.00000 -33.45562 1.00000
+ 108 -33.45561 1.00000 -33.45561 1.00000
+ 109 -33.45477 1.00000 -33.45477 1.00000
+ 110 -33.45352 1.00000 -33.45352 1.00000
+ 111 -33.45332 1.00000 -33.45332 1.00000
+ 112 -33.45217 1.00000 -33.45217 1.00000
+ 113 -33.45165 1.00000 -33.45165 1.00000
+ 114 -33.45159 1.00000 -33.45159 1.00000
+ 115 -33.45012 1.00000 -33.45012 1.00000
+ 116 -33.44979 1.00000 -33.44979 1.00000
+ 117 -33.44903 1.00000 -33.44903 1.00000
+ 118 -33.44826 1.00000 -33.44826 1.00000
+ 119 -33.44825 1.00000 -33.44825 1.00000
+ 120 -33.44752 1.00000 -33.44752 1.00000
+ 121 -33.44596 1.00000 -33.44596 1.00000
+ 122 -33.44519 1.00000 -33.44519 1.00000
+ 123 -33.44297 1.00000 -33.44297 1.00000
+ 124 -33.44242 1.00000 -33.44242 1.00000
+ 125 -33.44128 1.00000 -33.44128 1.00000
+ 126 -33.44125 1.00000 -33.44125 1.00000
+ 127 -33.44075 1.00000 -33.44075 1.00000
+ 128 -33.43703 1.00000 -33.43703 1.00000
+ 129 -33.43657 1.00000 -33.43657 1.00000
+ 130 -33.43518 1.00000 -33.43518 1.00000
+ 131 -33.43515 1.00000 -33.43515 1.00000
+ 132 -33.43424 1.00000 -33.43424 1.00000
+ 133 -33.43359 1.00000 -33.43359 1.00000
+ 134 -33.43294 1.00000 -33.43294 1.00000
+ 135 -33.43283 1.00000 -33.43283 1.00000
+ 136 -33.43177 1.00000 -33.43177 1.00000
+ 137 -33.43094 1.00000 -33.43094 1.00000
+ 138 -33.42799 1.00000 -33.42799 1.00000
+ 139 -33.42785 1.00000 -33.42785 1.00000
+ 140 -33.42621 1.00000 -33.42621 1.00000
+ 141 -33.42145 1.00000 -33.42145 1.00000
+ 142 -33.39157 1.00000 -33.39157 1.00000
+ 143 -33.39075 1.00000 -33.39075 1.00000
+ 144 -33.38228 1.00000 -33.38228 1.00000
+ 145 -33.38110 1.00000 -33.38110 1.00000
+ 146 -33.37961 1.00000 -33.37961 1.00000
+ 147 -33.37930 1.00000 -33.37930 1.00000
+ 148 -33.37847 1.00000 -33.37847 1.00000
+ 149 -33.37835 1.00000 -33.37835 1.00000
+ 150 -33.37545 1.00000 -33.37545 1.00000
+ 151 -33.37395 1.00000 -33.37395 1.00000
+ 152 -33.37370 1.00000 -33.37370 1.00000
+ 153 -33.37365 1.00000 -33.37365 1.00000
+ 154 -33.37264 1.00000 -33.37264 1.00000
+ 155 -33.37124 1.00000 -33.37124 1.00000
+ 156 -33.37102 1.00000 -33.37102 1.00000
+ 157 -33.37023 1.00000 -33.37023 1.00000
+ 158 -33.36678 1.00000 -33.36678 1.00000
+ 159 -33.36458 1.00000 -33.36458 1.00000
+ 160 -33.35643 1.00000 -33.35643 1.00000
+ 161 -33.35620 1.00000 -33.35620 1.00000
+ 162 -33.35619 1.00000 -33.35619 1.00000
+ 163 -33.35599 1.00000 -33.35599 1.00000
+ 164 -33.35503 1.00000 -33.35503 1.00000
+ 165 -33.35415 1.00000 -33.35415 1.00000
+ 166 -33.35384 1.00000 -33.35384 1.00000
+ 167 -33.35374 1.00000 -33.35374 1.00000
+ 168 -33.34873 1.00000 -33.34873 1.00000
+ 169 -33.34869 1.00000 -33.34869 1.00000
+ 170 -33.34839 1.00000 -33.34839 1.00000
+ 171 -33.34787 1.00000 -33.34787 1.00000
+ 172 -33.34711 1.00000 -33.34711 1.00000
+ 173 -33.34708 1.00000 -33.34708 1.00000
+ 174 -33.34640 1.00000 -33.34640 1.00000
+ 175 -33.34568 1.00000 -33.34568 1.00000
+ 176 -33.34492 1.00000 -33.34492 1.00000
+ 177 -33.34425 1.00000 -33.34425 1.00000
+ 178 -33.34352 1.00000 -33.34352 1.00000
+ 179 -33.34341 1.00000 -33.34341 1.00000
+ 180 -33.34190 1.00000 -33.34190 1.00000
+ 181 -33.34127 1.00000 -33.34127 1.00000
+ 182 -33.33660 1.00000 -33.33660 1.00000
+ 183 -33.33625 1.00000 -33.33625 1.00000
+ 184 -33.33571 1.00000 -33.33571 1.00000
+ 185 -33.33563 1.00000 -33.33563 1.00000
+ 186 -33.33398 1.00000 -33.33398 1.00000
+ 187 -33.33317 1.00000 -33.33317 1.00000
+ 188 -33.33259 1.00000 -33.33259 1.00000
+ 189 -33.33242 1.00000 -33.33242 1.00000
+ 190 -33.33208 1.00000 -33.33208 1.00000
+ 191 -33.33053 1.00000 -33.33053 1.00000
+ 192 -33.32807 1.00000 -33.32807 1.00000
+ 193 -33.32800 1.00000 -33.32800 1.00000
+ 194 -33.32668 1.00000 -33.32668 1.00000
+ 195 -33.32636 1.00000 -33.32636 1.00000
+ 196 -14.36346 1.00000 -14.36346 1.00000
+ 197 -13.99365 1.00000 -13.99365 1.00000
+ 198 -13.93001 1.00000 -13.93001 1.00000
+ 199 -13.92600 1.00000 -13.92600 1.00000
+ 200 -13.88906 1.00000 -13.88906 1.00000
+ 201 -13.88900 1.00000 -13.88900 1.00000
+ 202 -13.80160 1.00000 -13.80160 1.00000
+ 203 -13.70210 1.00000 -13.70210 1.00000
+ 204 -13.70060 1.00000 -13.70060 1.00000
+ 205 -13.67493 1.00000 -13.67493 1.00000
+ 206 -13.66094 1.00000 -13.66094 1.00000
+ 207 -13.64862 1.00000 -13.64862 1.00000
+ 208 -13.60991 1.00000 -13.60991 1.00000
+ 209 -13.60426 1.00000 -13.60426 1.00000
+ 210 -13.54162 1.00000 -13.54162 1.00000
+ 211 -13.50172 1.00000 -13.50172 1.00000
+ 212 -13.48729 1.00000 -13.48729 1.00000
+ 213 -13.43968 1.00000 -13.43968 1.00000
+ 214 -13.43379 1.00000 -13.43379 1.00000
+ 215 -13.37289 1.00000 -13.37289 1.00000
+ 216 -13.36151 1.00000 -13.36151 1.00000
+ 217 -13.35987 1.00000 -13.35987 1.00000
+ 218 -13.35016 1.00000 -13.35016 1.00000
+ 219 -13.32090 1.00000 -13.32090 1.00000
+ 220 -13.31557 1.00000 -13.31557 1.00000
+ 221 -13.31365 1.00000 -13.31365 1.00000
+ 222 -13.27631 1.00000 -13.27631 1.00000
+ 223 -13.26142 1.00000 -13.26142 1.00000
+ 224 -13.25844 1.00000 -13.25844 1.00000
+ 225 -13.22813 1.00000 -13.22813 1.00000
+ 226 -13.22553 1.00000 -13.22553 1.00000
+ 227 -13.22179 1.00000 -13.22179 1.00000
+ 228 -13.18242 1.00000 -13.18242 1.00000
+ 229 -13.17577 1.00000 -13.17577 1.00000
+ 230 -13.16080 1.00000 -13.16080 1.00000
+ 231 -13.14178 1.00000 -13.14178 1.00000
+ 232 -13.13555 1.00000 -13.13555 1.00000
+ 233 -13.12919 1.00000 -13.12919 1.00000
+ 234 -13.12484 1.00000 -13.12484 1.00000
+ 235 -13.12456 1.00000 -13.12456 1.00000
+ 236 -13.11252 1.00000 -13.11252 1.00000
+ 237 -13.09499 1.00000 -13.09499 1.00000
+ 238 -13.09385 1.00000 -13.09385 1.00000
+ 239 -13.09330 1.00000 -13.09330 1.00000
+ 240 -13.08536 1.00000 -13.08536 1.00000
+ 241 -13.06640 1.00000 -13.06640 1.00000
+ 242 -13.06397 1.00000 -13.06397 1.00000
+ 243 0.42159 1.00000 0.42159 1.00000
+ 244 0.42270 1.00000 0.42270 1.00000
+ 245 0.42412 1.00000 0.42412 1.00000
+ 246 0.50804 1.00000 0.50804 1.00000
+ 247 0.75105 1.00000 0.75105 1.00000
+ 248 0.92745 1.00000 0.92745 1.00000
+ 249 0.92935 1.00000 0.92935 1.00000
+ 250 0.92984 1.00000 0.92984 1.00000
+ 251 1.24295 1.00000 1.24295 1.00000
+ 252 1.24701 1.00000 1.24701 1.00000
+ 253 1.41207 1.00000 1.41207 1.00000
+ 254 1.47239 1.00000 1.47239 1.00000
+ 255 1.47821 1.00000 1.47821 1.00000
+ 256 1.48810 1.00000 1.48810 1.00000
+ 257 1.49545 1.00000 1.49545 1.00000
+ 258 1.49904 1.00000 1.49904 1.00000
+ 259 1.52415 1.00000 1.52415 1.00000
+ 260 1.53938 1.00000 1.53938 1.00000
+ 261 1.56083 1.00000 1.56083 1.00000
+ 262 1.60747 1.00000 1.60747 1.00000
+ 263 1.62170 1.00000 1.62170 1.00000
+ 264 1.67206 1.00000 1.67206 1.00000
+ 265 1.67409 1.00000 1.67409 1.00000
+ 266 1.69854 1.00000 1.69854 1.00000
+ 267 1.71812 1.00000 1.71812 1.00000
+ 268 1.73043 1.00000 1.73043 1.00000
+ 269 1.74664 1.00000 1.74664 1.00000
+ 270 1.74792 1.00000 1.74792 1.00000
+ 271 1.77136 1.00000 1.77136 1.00000
+ 272 1.81839 1.00000 1.81839 1.00000
+ 273 1.83667 1.00000 1.83667 1.00000
+ 274 1.90361 1.00000 1.90361 1.00000
+ 275 1.92239 1.00000 1.92239 1.00000
+ 276 1.96392 1.00000 1.96392 1.00000
+ 277 1.99384 1.00000 1.99384 1.00000
+ 278 2.04720 1.00000 2.04720 1.00000
+ 279 2.13147 1.00000 2.13147 1.00000
+ 280 2.16295 1.00000 2.16295 1.00000
+ 281 2.28004 1.00000 2.28004 1.00000
+ 282 2.28705 1.00000 2.28705 1.00000
+ 283 2.34671 1.00000 2.34671 1.00000
+ 284 2.38696 1.00000 2.38696 1.00000
+ 285 2.39664 1.00000 2.39664 1.00000
+ 286 2.49893 1.00000 2.49893 1.00000
+ 287 2.49940 1.00000 2.49940 1.00000
+ 288 2.53574 1.00000 2.53574 1.00000
+ 289 2.58158 1.00000 2.58158 1.00000
+ 290 2.61129 1.00000 2.61129 1.00000
+ 291 2.63357 1.00000 2.63357 1.00000
+ 292 2.69208 1.00000 2.69208 1.00000
+ 293 2.69369 1.00000 2.69369 1.00000
+ 294 2.74627 1.00000 2.74627 1.00000
+ 295 2.79293 1.00000 2.79293 1.00000
+ 296 2.80276 1.00000 2.80276 1.00000
+ 297 2.84059 1.00000 2.84059 1.00000
+ 298 2.88162 1.00000 2.88162 1.00000
+ 299 3.00960 1.00000 3.00960 1.00000
+ 300 3.04437 1.00000 3.04437 1.00000
+ 301 3.06341 1.00000 3.06341 1.00000
+ 302 3.15739 1.00000 3.15739 1.00000
+ 303 3.18547 1.00000 3.18547 1.00000
+ 304 3.21755 1.00000 3.21755 1.00000
+ 305 3.39145 1.00000 3.39145 1.00000
+ 306 3.39255 1.00000 3.39255 1.00000
+ 307 3.42792 1.00000 3.42792 1.00000
+ 308 3.42877 1.00000 3.42877 1.00000
+ 309 3.60562 1.00000 3.60562 1.00000
+ 310 3.65123 1.00000 3.65123 1.00000
+ 311 3.67011 1.00000 3.67011 1.00000
+ 312 3.74593 1.00000 3.74593 1.00000
+ 313 3.74749 1.00000 3.74749 1.00000
+ 314 4.06898 1.00000 4.06898 1.00000
+ 315 4.08790 1.00000 4.08790 1.00000
+ 316 4.12762 1.00000 4.12762 1.00000
+ 317 4.13354 1.00000 4.13354 1.00000
+ 318 4.13965 1.00000 4.13965 1.00000
+ 319 4.14911 1.00000 4.14911 1.00000
+ 320 4.15662 1.00000 4.15662 1.00000
+ 321 4.18619 1.00000 4.18619 1.00000
+ 322 4.19714 1.00000 4.19714 1.00000
+ 323 4.19945 1.00000 4.19945 1.00000
+ 324 4.22028 1.00000 4.22028 1.00000
+ 325 4.23563 1.00000 4.23563 1.00000
+ 326 4.24040 1.00000 4.24040 1.00000
+ 327 4.28932 1.00000 4.28932 1.00000
+ 328 4.30184 1.00000 4.30184 1.00000
+ 329 4.32233 1.00000 4.32233 1.00000
+ 330 4.33101 1.00000 4.33101 1.00000
+ 331 4.36973 1.00000 4.36973 1.00000
+ 332 4.37307 1.00000 4.37307 1.00000
+ 333 4.37443 1.00000 4.37443 1.00000
+ 334 4.41040 1.00000 4.41040 1.00000
+ 335 4.43518 1.00000 4.43518 1.00000
+ 336 4.44252 1.00000 4.44252 1.00000
+ 337 4.44275 1.00000 4.44275 1.00000
+ 338 4.44462 1.00000 4.44462 1.00000
+ 339 4.45342 1.00000 4.45342 1.00000
+ 340 4.47144 1.00000 4.47144 1.00000
+ 341 4.48689 1.00000 4.48689 1.00000
+ 342 4.53400 1.00000 4.53400 1.00000
+ 343 4.53962 1.00000 4.53962 1.00000
+ 344 4.56124 1.00000 4.56124 1.00000
+ 345 4.58235 1.00000 4.58235 1.00000
+ 346 4.58772 1.00000 4.58772 1.00000
+ 347 4.60030 1.00000 4.60030 1.00000
+ 348 4.62692 1.00000 4.62692 1.00000
+ 349 4.67734 1.00000 4.67734 1.00000
+ 350 4.70437 1.00000 4.70437 1.00000
+ 351 4.70884 1.00000 4.70884 1.00000
+ 352 4.70999 1.00000 4.70999 1.00000
+ 353 4.74610 1.00000 4.74610 1.00000
+ 354 4.74738 1.00000 4.74738 1.00000
+ 355 4.78632 1.00000 4.78632 1.00000
+ 356 4.80190 1.00000 4.80190 1.00000
+ 357 4.80230 1.00000 4.80230 1.00000
+ 358 4.80691 1.00000 4.80691 1.00000
+ 359 4.81629 1.00000 4.81629 1.00000
+ 360 4.85657 1.00000 4.85657 1.00000
+ 361 4.87618 1.00000 4.87618 1.00000
+ 362 4.88394 1.00000 4.88394 1.00000
+ 363 4.92419 1.00000 4.92419 1.00000
+ 364 4.95741 1.00000 4.95741 1.00000
+ 365 4.96474 1.00000 4.96474 1.00000
+ 366 4.97613 1.00000 4.97613 1.00000
+ 367 4.98338 1.00000 4.98338 1.00000
+ 368 4.99153 1.00000 4.99153 1.00000
+ 369 4.99224 1.00000 4.99224 1.00000
+ 370 5.05063 1.00000 5.05063 1.00000
+ 371 5.08545 1.00000 5.08545 1.00000
+ 372 5.11068 1.00000 5.11068 1.00000
+ 373 5.14387 1.00000 5.14387 1.00000
+ 374 5.21441 1.00000 5.21441 1.00000
+ 375 5.23692 1.00000 5.23692 1.00000
+ 376 5.24498 1.00000 5.24498 1.00000
+ 377 5.25034 1.00000 5.25034 1.00000
+ 378 5.26823 1.00000 5.26823 1.00000
+ 379 5.37516 1.00000 5.37516 1.00000
+ 380 5.42765 1.00000 5.42765 1.00000
+ 381 5.42868 1.00000 5.42868 1.00000
+ 382 5.48089 1.00000 5.48089 1.00000
+ 383 5.48153 1.00000 5.48153 1.00000
+ 384 6.60807 1.00000 6.60807 1.00000
+ 385 9.35791 0.00000 9.35791 0.00000
+ 386 10.13842 0.00000 10.13842 0.00000
+ 387 10.15154 0.00000 10.15154 0.00000
+ 388 10.19286 0.00000 10.19286 0.00000
+ 389 11.91581 0.00000 11.91581 0.00000
+ 390 12.03945 0.00000 12.03945 0.00000
+ 391 12.46771 0.00000 12.46771 0.00000
+ 392 12.48334 0.00000 12.48334 0.00000
+ 393 12.50681 0.00000 12.50681 0.00000
+ 394 12.58541 0.00000 12.58541 0.00000
+ 395 12.71549 0.00000 12.71549 0.00000
+ 396 12.73017 0.00000 12.73017 0.00000
+ 397 12.73489 0.00000 12.73489 0.00000
+ 398 12.97128 0.00000 12.97128 0.00000
+ 399 13.03020 0.00000 13.03020 0.00000
+ 400 13.05212 0.00000 13.05212 0.00000
+ 401 13.30849 0.00000 13.30849 0.00000
+ 402 13.33303 0.00000 13.33303 0.00000
+ 403 13.67362 0.00000 13.67362 0.00000
+ 404 13.67500 0.00000 13.67500 0.00000
+ 405 13.88810 0.00000 13.88810 0.00000
+ 406 14.06169 0.00000 14.06169 0.00000
+ 407 14.08735 0.00000 14.08735 0.00000
+ 408 14.11336 0.00000 14.11336 0.00000
+ 409 14.13257 0.00000 14.13257 0.00000
+ 410 14.17574 0.00000 14.17574 0.00000
+ 411 14.20991 0.00000 14.20991 0.00000
+ 412 14.28186 0.00000 14.28186 0.00000
+ 413 14.43640 0.00000 14.43640 0.00000
+ 414 14.64448 0.00000 14.64448 0.00000
+ 415 14.66798 0.00000 14.66798 0.00000
+ 416 14.72205 0.00000 14.72205 0.00000
+ 417 14.73310 0.00000 14.73310 0.00000
+ 418 14.89346 0.00000 14.89346 0.00000
+ 419 14.91098 0.00000 14.91098 0.00000
+ 420 15.04518 0.00000 15.04518 0.00000
+ 421 15.13259 0.00000 15.13259 0.00000
+ 422 15.16338 0.00000 15.16338 0.00000
+ 423 15.25795 0.00000 15.25795 0.00000
+ 424 15.37388 0.00000 15.37388 0.00000
+ 425 15.40298 0.00000 15.40298 0.00000
+ 426 15.41606 0.00000 15.41606 0.00000
+ 427 15.45012 0.00000 15.45012 0.00000
+ 428 15.46687 0.00000 15.46687 0.00000
+ 429 15.50465 0.00000 15.50465 0.00000
+ 430 15.64125 0.00000 15.64125 0.00000
+ 431 15.64554 0.00000 15.64554 0.00000
+ 432 15.65667 0.00000 15.65667 0.00000
+ 433 15.70104 0.00000 15.70104 0.00000
+ 434 15.70714 0.00000 15.70714 0.00000
+ 435 15.70828 0.00000 15.70828 0.00000
+ 436 15.98574 0.00000 15.98574 0.00000
+ 437 16.06932 0.00000 16.06932 0.00000
+ 438 16.28859 0.00000 16.28859 0.00000
+ 439 16.32212 0.00000 16.32212 0.00000
+ 440 16.41088 0.00000 16.41088 0.00000
+ 441 16.43461 0.00000 16.43461 0.00000
+ 442 16.45378 0.00000 16.45378 0.00000
+ 443 16.47096 0.00000 16.47096 0.00000
+ 444 16.47644 0.00000 16.47644 0.00000
+ 445 16.49389 0.00000 16.49389 0.00000
+ 446 16.50861 0.00000 16.50861 0.00000
+ 447 16.57562 0.00000 16.57562 0.00000
+ 448 16.65626 0.00000 16.65626 0.00000
+ 449 16.83298 0.00000 16.83298 0.00000
+ 450 16.84288 0.00000 16.84288 0.00000
+ 451 16.93068 0.00000 16.93068 0.00000
+ 452 16.95931 0.00000 16.95931 0.00000
+ 453 17.06339 0.00000 17.06339 0.00000
+ 454 17.07860 0.00000 17.07860 0.00000
+ 455 17.09096 0.00000 17.09096 0.00000
+ 456 17.09253 0.00000 17.09253 0.00000
+ 457 17.11793 0.00000 17.11793 0.00000
+ 458 17.17239 0.00000 17.17239 0.00000
+ 459 17.25204 0.00000 17.25204 0.00000
+ 460 17.35335 0.00000 17.35335 0.00000
+ 461 17.36011 0.00000 17.36011 0.00000
+ 462 17.44284 0.00000 17.44284 0.00000
+ 463 17.48959 0.00000 17.48959 0.00000
+ 464 17.67648 0.00000 17.67648 0.00000
+ 465 17.94279 0.00000 17.94279 0.00000
+
+Fermi level: 7.98295
+
+Gap: 2.750 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.22074 -0.12815 -0.02171
+ 1 Mg -0.01469 -0.04398 0.01169
+ 2 Mg 0.08303 -0.11917 -0.23469
+ 3 Mg -0.09260 0.23284 -0.13516
+ 4 Mg 0.01469 0.04398 -0.01169
+ 5 Mg 0.05741 0.00793 -0.10980
+ 6 Mg 0.22074 0.12815 0.02171
+ 7 Mg -0.09581 0.17925 -0.14590
+ 8 Mg 0.12164 0.02233 0.01095
+ 9 Mg 0.09260 -0.23284 0.13516
+ 10 Mg -0.21483 -0.18417 -0.02837
+ 11 Mg -0.08303 0.11917 0.23469
+ 12 Mg 0.11935 0.16758 -0.16444
+ 13 Mg -0.13062 0.12578 0.21908
+ 14 Mg 0.04787 -0.07514 0.06371
+ 15 Mg -0.19443 -0.13894 -0.06141
+ 16 Mg 0.11836 -0.17544 0.13346
+ 17 Mg -0.12489 0.06973 0.21251
+ 18 Mg -0.01072 -0.22399 -0.08800
+ 19 Mg -0.08159 0.09229 0.21379
+ 20 Mg -0.11559 -0.04491 -0.22314
+ 21 Mg -0.08348 0.09256 0.19530
+ 22 Mg 0.23834 -0.10712 -0.03302
+ 23 Mg 0.20564 0.16796 0.07533
+ 24 Mg 0.11019 -0.21127 0.13490
+ 25 Mg -0.17999 -0.13709 -0.04984
+ 26 Mg -0.02818 0.03673 0.01198
+ 27 Mg 0.08159 -0.09229 -0.21379
+ 28 Mg 0.01072 0.22399 0.08800
+ 29 Mg -0.11836 0.17544 -0.13346
+ 30 Mg 0.19443 0.13894 0.06141
+ 31 Mg -0.04787 0.07514 -0.06371
+ 32 Mg 0.12466 -0.22742 0.11746
+ 33 Mg 0.17999 0.13709 0.04984
+ 34 Mg -0.11019 0.21127 -0.13490
+ 35 Mg -0.23834 0.10712 0.03302
+ 36 Mg 0.08348 -0.09256 -0.19530
+ 37 Mg 0.11559 0.04491 0.22314
+ 38 Mg -0.12164 -0.02233 -0.01095
+ 39 Mg 0.09581 -0.17925 0.14590
+ 40 Mg 0.02818 -0.03673 -0.01198
+ 41 Mg -0.05741 -0.00793 0.10980
+ 42 Mg 0.13062 -0.12578 -0.21908
+ 43 Mg -0.11935 -0.16758 0.16444
+ 44 Mg -0.12466 0.22742 -0.11746
+ 45 Mg 0.21483 0.18417 0.02837
+ 46 Mg 0.12489 -0.06973 -0.21251
+ 47 Mg -0.20564 -0.16796 -0.07533
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.08160 -0.01436 0.02550
+ 50 O 1.10885 0.76353 0.22996
+ 51 O -0.14675 0.01482 -0.05170
+ 52 O -0.01597 -0.08693 0.03130
+ 53 O -0.01329 -0.00225 0.00734
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O 0.10609 -0.09476 -0.03806
+ 56 O 0.01597 0.08693 -0.03130
+ 57 O 0.03128 0.06236 0.07094
+ 58 O 0.16092 0.02720 -0.08884
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O 0.06053 0.12292 -0.05393
+ 61 O -1.10885 -0.76353 -0.22996
+ 62 O -0.02729 -0.06169 -0.07314
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.08160 0.01436 -0.02550
+ 65 O -0.06346 -0.01073 0.03503
+ 66 O -0.06053 -0.12292 0.05393
+ 67 O -0.54194 1.02871 -0.66671
+ 68 O -0.05958 0.06659 0.02369
+ 69 O 0.14675 -0.01482 0.05170
+ 70 O -0.00375 -0.00063 0.00207
+ 71 O -0.10609 0.09476 0.03806
+ 72 O 0.04551 0.08447 0.10830
+ 73 O -0.03252 -0.08216 0.02716
+ 74 O 0.01329 0.00225 -0.00734
+ 75 O 0.01604 0.03087 -0.07940
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.05594 0.07477 0.00840
+ 78 O 0.03252 0.08216 -0.02716
+ 79 O -0.04551 -0.08447 -0.10830
+ 80 O -0.16092 -0.02720 0.08884
+ 81 O -0.02680 -0.04416 0.14751
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.55759 -0.48185 -1.14992
+ 84 O 0.05958 -0.06659 -0.02369
+ 85 O 0.54194 -1.02871 0.66671
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O 0.06346 0.01073 -0.03503
+ 88 O -0.55759 0.48185 1.14992
+ 89 O 0.02729 0.06169 0.07314
+ 90 O -0.00000 -0.00000 0.00000
+ 91 O 0.00375 0.00063 -0.00207
+ 92 O 0.05594 -0.07477 -0.00840
+ 93 O -0.03128 -0.06236 -0.07094
+ 94 O -0.01604 -0.03087 0.07940
+ 95 O 0.02680 0.04416 -0.14751
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggO OMgMO
+ Mg OMgg MO Mg
+ Mg O MOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296325 0.133256 7.810414 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577346 -2.176314 7.115894 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.158071 5.240517 7.812945 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435339 2.903831 7.097439 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858620 0.142691 7.828124 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.717532 0.576407 6.400497 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.577599 -2.166879 7.133603 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.011484 -1.729080 5.704084 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.575285 -1.302025 4.271595 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.002112 5.230662 7.846579 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.592194 5.668512 6.416700 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.720620 2.893976 7.131072 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.868135 3.328745 5.704715 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.858678 3.768183 4.274341 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.439424 0.576910 6.406891 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856834 0.999172 4.989629 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.730124 1.434694 3.559607 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.167789 -1.729057 5.703683 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578704 -1.288846 4.276494 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.012601 -0.856470 2.846542 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.586637 5.668473 6.421100 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.108309 6.194599 5.206693 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.595305 6.544461 3.560691 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.311022 3.331834 5.701035 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.827049 3.573479 4.403707 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.076364 4.063789 2.800714 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016814 1.014585 4.980531 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.450052 1.437506 3.558037 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858747 1.869881 2.128085 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.167574 -0.853659 2.844972 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.580616 -0.418137 1.414950 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001974 0.004125 -0.002312 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.172426 6.105319 4.989963 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.795089 6.685363 3.603865 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.108324 7.175672 2.000872 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.314030 4.204691 2.843888 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.827035 4.554553 1.197885 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.867912 5.080679 -0.016521 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.012735 1.883060 2.132984 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.448935 2.310115 0.700495 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.732989 -0.433550 1.424048 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.154983 0.004629 0.004082 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.172399 6.980968 2.130238 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.586861 7.420407 0.699863 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.858652 4.643833 1.414616 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.310919 5.080639 -0.012121 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.582013 2.310092 0.700896 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.720055 7.417318 0.703544 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.293404 -0.152915 4.623986 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.312742 7.707143 3.916317 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.396865 4.944974 4.604648 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.148767 2.619348 3.914608 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.850961 -0.143839 4.620891 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.829845 7.662789 3.901165 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.882310 8.129803 2.489971 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.291866 8.564216 1.071613 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.677813 4.945715 4.602943 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.016203 2.658314 3.901413 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.718335 3.042009 2.488261 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.148703 3.490165 1.070102 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.855953 0.733950 1.780593 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.873622 1.161854 0.356516 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.702522 8.090837 2.503166 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.867154 8.585138 1.057869 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.717142 6.388726 8.175225 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.678140 5.804178 1.799931 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015253 6.246080 0.355967 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.548570 3.086362 2.503414 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.014414 3.516661 1.102863 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.583580 1.310651 8.189874 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.288412 0.724874 1.783688 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716358 1.168750 0.360543 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.440544 6.384922 8.188728 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.291321 6.823842 6.754143 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.704311 7.232491 5.301716 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.396538 5.803437 1.801636 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.857926 6.232851 0.399889 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.569981 1.302966 8.167951 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.157759 1.745766 6.768793 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.585879 2.164013 5.346710 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.436171 -0.580819 6.048063 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.867469 6.831527 6.776066 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.429978 7.258986 5.334477 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296528 4.503071 6.048612 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.003094 1.749571 6.755290 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.573141 2.184935 5.332966 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721093 -0.587715 6.044036 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.860799 4.516300 6.004690 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:24:16 60.994036 -3.18 -0.0000
+iter: 2 18:24:21 60.995111 -4.33 -3.32 -0.0000
+iter: 3 18:24:25 61.000443c -4.59 -3.35 -0.0000
+iter: 4 18:24:30 61.000550c -5.44 -3.61 -0.0000
+iter: 5 18:24:34 61.000785c -5.38 -3.65 -0.0000
+iter: 6 18:24:39 61.001026c -6.14 -4.00 -0.0000
+iter: 7 18:24:43 61.001064c -6.30 -4.27c -0.0000
+iter: 8 18:24:48 61.001067c -7.27 -4.44c -0.0000
+iter: 9 18:24:52 61.001066c -7.06 -4.65c -0.0000
+iter: 10 18:24:57 61.001072c -7.40c -4.80c -0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (1.000978, -4.131218, 0.548271) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1246.994731
+Potential: +1792.536432
+External: +0.000000
+XC: -495.980588
+Entropy (-ST): -0.000009
+Local: +11.439963
+SIC: +0.000000
+--------------------------
+Free energy: +61.001067
+Extrapolated: +61.001072
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -69.28436 1.00000 -69.28436 1.00000
+ 1 -66.97914 1.00000 -66.97914 1.00000
+ 2 -66.97904 1.00000 -66.97904 1.00000
+ 3 -66.97899 1.00000 -66.97899 1.00000
+ 4 -66.97852 1.00000 -66.97852 1.00000
+ 5 -66.97822 1.00000 -66.97822 1.00000
+ 6 -66.97818 1.00000 -66.97818 1.00000
+ 7 -66.74353 1.00000 -66.74353 1.00000
+ 8 -66.74101 1.00000 -66.74101 1.00000
+ 9 -66.74038 1.00000 -66.74038 1.00000
+ 10 -66.73972 1.00000 -66.73972 1.00000
+ 11 -66.73944 1.00000 -66.73944 1.00000
+ 12 -66.73938 1.00000 -66.73938 1.00000
+ 13 -66.73922 1.00000 -66.73922 1.00000
+ 14 -66.73862 1.00000 -66.73862 1.00000
+ 15 -66.73860 1.00000 -66.73860 1.00000
+ 16 -66.73837 1.00000 -66.73837 1.00000
+ 17 -66.73819 1.00000 -66.73819 1.00000
+ 18 -66.73807 1.00000 -66.73807 1.00000
+ 19 -66.72593 1.00000 -66.72593 1.00000
+ 20 -66.72462 1.00000 -66.72462 1.00000
+ 21 -66.72382 1.00000 -66.72382 1.00000
+ 22 -66.72333 1.00000 -66.72333 1.00000
+ 23 -66.72102 1.00000 -66.72102 1.00000
+ 24 -66.72014 1.00000 -66.72014 1.00000
+ 25 -66.71916 1.00000 -66.71916 1.00000
+ 26 -66.71867 1.00000 -66.71867 1.00000
+ 27 -66.71708 1.00000 -66.71708 1.00000
+ 28 -66.71687 1.00000 -66.71687 1.00000
+ 29 -66.71637 1.00000 -66.71637 1.00000
+ 30 -66.71636 1.00000 -66.71636 1.00000
+ 31 -66.62677 1.00000 -66.62677 1.00000
+ 32 -66.62633 1.00000 -66.62633 1.00000
+ 33 -66.62585 1.00000 -66.62585 1.00000
+ 34 -66.62578 1.00000 -66.62578 1.00000
+ 35 -66.61609 1.00000 -66.61609 1.00000
+ 36 -66.61584 1.00000 -66.61584 1.00000
+ 37 -66.60947 1.00000 -66.60947 1.00000
+ 38 -66.60908 1.00000 -66.60908 1.00000
+ 39 -66.60519 1.00000 -66.60519 1.00000
+ 40 -66.60517 1.00000 -66.60517 1.00000
+ 41 -66.60179 1.00000 -66.60179 1.00000
+ 42 -66.60093 1.00000 -66.60093 1.00000
+ 43 -66.60009 1.00000 -66.60009 1.00000
+ 44 -66.59973 1.00000 -66.59973 1.00000
+ 45 -66.58697 1.00000 -66.58697 1.00000
+ 46 -66.58674 1.00000 -66.58674 1.00000
+ 47 -66.58624 1.00000 -66.58624 1.00000
+ 48 -66.58622 1.00000 -66.58622 1.00000
+ 49 -36.03504 1.00000 -36.03504 1.00000
+ 50 -36.03404 1.00000 -36.03404 1.00000
+ 51 -36.03279 1.00000 -36.03279 1.00000
+ 52 -33.80968 1.00000 -33.80968 1.00000
+ 53 -33.80173 1.00000 -33.80173 1.00000
+ 54 -33.80123 1.00000 -33.80123 1.00000
+ 55 -33.79720 1.00000 -33.79720 1.00000
+ 56 -33.79661 1.00000 -33.79661 1.00000
+ 57 -33.79649 1.00000 -33.79649 1.00000
+ 58 -33.68619 1.00000 -33.68619 1.00000
+ 59 -33.68612 1.00000 -33.68612 1.00000
+ 60 -33.68554 1.00000 -33.68554 1.00000
+ 61 -33.68094 1.00000 -33.68094 1.00000
+ 62 -33.68070 1.00000 -33.68070 1.00000
+ 63 -33.68018 1.00000 -33.68018 1.00000
+ 64 -33.68006 1.00000 -33.68006 1.00000
+ 65 -33.67953 1.00000 -33.67953 1.00000
+ 66 -33.67859 1.00000 -33.67859 1.00000
+ 67 -33.67566 1.00000 -33.67566 1.00000
+ 68 -33.67450 1.00000 -33.67450 1.00000
+ 69 -33.67397 1.00000 -33.67397 1.00000
+ 70 -33.52313 1.00000 -33.52313 1.00000
+ 71 -33.50845 1.00000 -33.50845 1.00000
+ 72 -33.50737 1.00000 -33.50737 1.00000
+ 73 -33.50272 1.00000 -33.50272 1.00000
+ 74 -33.50235 1.00000 -33.50235 1.00000
+ 75 -33.50226 1.00000 -33.50226 1.00000
+ 76 -33.50062 1.00000 -33.50062 1.00000
+ 77 -33.50011 1.00000 -33.50011 1.00000
+ 78 -33.49651 1.00000 -33.49651 1.00000
+ 79 -33.49651 1.00000 -33.49651 1.00000
+ 80 -33.49358 1.00000 -33.49358 1.00000
+ 81 -33.49355 1.00000 -33.49355 1.00000
+ 82 -33.49249 1.00000 -33.49249 1.00000
+ 83 -33.49196 1.00000 -33.49196 1.00000
+ 84 -33.49061 1.00000 -33.49061 1.00000
+ 85 -33.48674 1.00000 -33.48674 1.00000
+ 86 -33.48519 1.00000 -33.48519 1.00000
+ 87 -33.48372 1.00000 -33.48372 1.00000
+ 88 -33.48310 1.00000 -33.48310 1.00000
+ 89 -33.48236 1.00000 -33.48236 1.00000
+ 90 -33.48206 1.00000 -33.48206 1.00000
+ 91 -33.48045 1.00000 -33.48045 1.00000
+ 92 -33.47968 1.00000 -33.47968 1.00000
+ 93 -33.47955 1.00000 -33.47955 1.00000
+ 94 -33.47840 1.00000 -33.47840 1.00000
+ 95 -33.47777 1.00000 -33.47777 1.00000
+ 96 -33.47472 1.00000 -33.47472 1.00000
+ 97 -33.47413 1.00000 -33.47413 1.00000
+ 98 -33.47402 1.00000 -33.47402 1.00000
+ 99 -33.47267 1.00000 -33.47267 1.00000
+ 100 -33.47257 1.00000 -33.47257 1.00000
+ 101 -33.47226 1.00000 -33.47226 1.00000
+ 102 -33.47053 1.00000 -33.47053 1.00000
+ 103 -33.47048 1.00000 -33.47048 1.00000
+ 104 -33.46977 1.00000 -33.46977 1.00000
+ 105 -33.46921 1.00000 -33.46921 1.00000
+ 106 -33.46847 1.00000 -33.46847 1.00000
+ 107 -33.46773 1.00000 -33.46773 1.00000
+ 108 -33.46656 1.00000 -33.46656 1.00000
+ 109 -33.46531 1.00000 -33.46531 1.00000
+ 110 -33.46502 1.00000 -33.46502 1.00000
+ 111 -33.46418 1.00000 -33.46418 1.00000
+ 112 -33.46362 1.00000 -33.46362 1.00000
+ 113 -33.46355 1.00000 -33.46355 1.00000
+ 114 -33.46203 1.00000 -33.46203 1.00000
+ 115 -33.46140 1.00000 -33.46140 1.00000
+ 116 -33.46067 1.00000 -33.46067 1.00000
+ 117 -33.45755 1.00000 -33.45755 1.00000
+ 118 -33.45659 1.00000 -33.45659 1.00000
+ 119 -33.45595 1.00000 -33.45595 1.00000
+ 120 -33.45470 1.00000 -33.45470 1.00000
+ 121 -33.45438 1.00000 -33.45438 1.00000
+ 122 -33.45286 1.00000 -33.45286 1.00000
+ 123 -33.45252 1.00000 -33.45252 1.00000
+ 124 -33.45139 1.00000 -33.45139 1.00000
+ 125 -33.45056 1.00000 -33.45056 1.00000
+ 126 -33.45026 1.00000 -33.45026 1.00000
+ 127 -33.44902 1.00000 -33.44902 1.00000
+ 128 -33.44797 1.00000 -33.44797 1.00000
+ 129 -33.44677 1.00000 -33.44677 1.00000
+ 130 -33.44530 1.00000 -33.44530 1.00000
+ 131 -33.44425 1.00000 -33.44425 1.00000
+ 132 -33.44390 1.00000 -33.44390 1.00000
+ 133 -33.44248 1.00000 -33.44248 1.00000
+ 134 -33.43873 1.00000 -33.43873 1.00000
+ 135 -33.43755 1.00000 -33.43755 1.00000
+ 136 -33.43738 1.00000 -33.43738 1.00000
+ 137 -33.43638 1.00000 -33.43638 1.00000
+ 138 -33.43524 1.00000 -33.43524 1.00000
+ 139 -33.43454 1.00000 -33.43454 1.00000
+ 140 -33.43433 1.00000 -33.43433 1.00000
+ 141 -33.43353 1.00000 -33.43353 1.00000
+ 142 -33.36599 1.00000 -33.36599 1.00000
+ 143 -33.36547 1.00000 -33.36547 1.00000
+ 144 -33.36485 1.00000 -33.36485 1.00000
+ 145 -33.36399 1.00000 -33.36399 1.00000
+ 146 -33.36216 1.00000 -33.36216 1.00000
+ 147 -33.36191 1.00000 -33.36191 1.00000
+ 148 -33.36161 1.00000 -33.36161 1.00000
+ 149 -33.36037 1.00000 -33.36037 1.00000
+ 150 -33.36035 1.00000 -33.36035 1.00000
+ 151 -33.36002 1.00000 -33.36002 1.00000
+ 152 -33.35867 1.00000 -33.35867 1.00000
+ 153 -33.35808 1.00000 -33.35808 1.00000
+ 154 -33.35790 1.00000 -33.35790 1.00000
+ 155 -33.35693 1.00000 -33.35693 1.00000
+ 156 -33.35572 1.00000 -33.35572 1.00000
+ 157 -33.35401 1.00000 -33.35401 1.00000
+ 158 -33.35261 1.00000 -33.35261 1.00000
+ 159 -33.35046 1.00000 -33.35046 1.00000
+ 160 -33.35042 1.00000 -33.35042 1.00000
+ 161 -33.35020 1.00000 -33.35020 1.00000
+ 162 -33.34974 1.00000 -33.34974 1.00000
+ 163 -33.34686 1.00000 -33.34686 1.00000
+ 164 -33.34682 1.00000 -33.34682 1.00000
+ 165 -33.34494 1.00000 -33.34494 1.00000
+ 166 -33.34419 1.00000 -33.34419 1.00000
+ 167 -33.34163 1.00000 -33.34163 1.00000
+ 168 -33.34157 1.00000 -33.34157 1.00000
+ 169 -33.34115 1.00000 -33.34115 1.00000
+ 170 -33.34075 1.00000 -33.34075 1.00000
+ 171 -33.34058 1.00000 -33.34058 1.00000
+ 172 -33.33846 1.00000 -33.33846 1.00000
+ 173 -33.33765 1.00000 -33.33765 1.00000
+ 174 -33.33691 1.00000 -33.33691 1.00000
+ 175 -33.33570 1.00000 -33.33570 1.00000
+ 176 -33.33535 1.00000 -33.33535 1.00000
+ 177 -33.33374 1.00000 -33.33374 1.00000
+ 178 -33.33353 1.00000 -33.33353 1.00000
+ 179 -33.33233 1.00000 -33.33233 1.00000
+ 180 -33.32771 1.00000 -33.32771 1.00000
+ 181 -33.32603 1.00000 -33.32603 1.00000
+ 182 -33.32311 1.00000 -33.32311 1.00000
+ 183 -33.32294 1.00000 -33.32294 1.00000
+ 184 -33.32034 1.00000 -33.32034 1.00000
+ 185 -33.32010 1.00000 -33.32010 1.00000
+ 186 -33.31952 1.00000 -33.31952 1.00000
+ 187 -33.31951 1.00000 -33.31951 1.00000
+ 188 -33.31380 1.00000 -33.31380 1.00000
+ 189 -33.31265 1.00000 -33.31265 1.00000
+ 190 -33.31219 1.00000 -33.31219 1.00000
+ 191 -33.31094 1.00000 -33.31094 1.00000
+ 192 -33.30785 1.00000 -33.30785 1.00000
+ 193 -33.30541 1.00000 -33.30541 1.00000
+ 194 -33.30538 1.00000 -33.30538 1.00000
+ 195 -33.30488 1.00000 -33.30488 1.00000
+ 196 -14.36391 1.00000 -14.36391 1.00000
+ 197 -13.98857 1.00000 -13.98857 1.00000
+ 198 -13.92328 1.00000 -13.92328 1.00000
+ 199 -13.92247 1.00000 -13.92247 1.00000
+ 200 -13.89022 1.00000 -13.89022 1.00000
+ 201 -13.88484 1.00000 -13.88484 1.00000
+ 202 -13.80877 1.00000 -13.80877 1.00000
+ 203 -13.70703 1.00000 -13.70703 1.00000
+ 204 -13.70624 1.00000 -13.70624 1.00000
+ 205 -13.67799 1.00000 -13.67799 1.00000
+ 206 -13.66590 1.00000 -13.66590 1.00000
+ 207 -13.66352 1.00000 -13.66352 1.00000
+ 208 -13.60780 1.00000 -13.60780 1.00000
+ 209 -13.60507 1.00000 -13.60507 1.00000
+ 210 -13.54381 1.00000 -13.54381 1.00000
+ 211 -13.49696 1.00000 -13.49696 1.00000
+ 212 -13.49239 1.00000 -13.49239 1.00000
+ 213 -13.44928 1.00000 -13.44928 1.00000
+ 214 -13.42868 1.00000 -13.42868 1.00000
+ 215 -13.37176 1.00000 -13.37176 1.00000
+ 216 -13.36793 1.00000 -13.36793 1.00000
+ 217 -13.35736 1.00000 -13.35736 1.00000
+ 218 -13.34927 1.00000 -13.34927 1.00000
+ 219 -13.32206 1.00000 -13.32206 1.00000
+ 220 -13.31739 1.00000 -13.31739 1.00000
+ 221 -13.31597 1.00000 -13.31597 1.00000
+ 222 -13.27553 1.00000 -13.27553 1.00000
+ 223 -13.26883 1.00000 -13.26883 1.00000
+ 224 -13.25406 1.00000 -13.25406 1.00000
+ 225 -13.24242 1.00000 -13.24242 1.00000
+ 226 -13.22485 1.00000 -13.22485 1.00000
+ 227 -13.21252 1.00000 -13.21252 1.00000
+ 228 -13.17697 1.00000 -13.17697 1.00000
+ 229 -13.17487 1.00000 -13.17487 1.00000
+ 230 -13.16904 1.00000 -13.16904 1.00000
+ 231 -13.15159 1.00000 -13.15159 1.00000
+ 232 -13.15070 1.00000 -13.15070 1.00000
+ 233 -13.14680 1.00000 -13.14680 1.00000
+ 234 -13.14208 1.00000 -13.14208 1.00000
+ 235 -13.12375 1.00000 -13.12375 1.00000
+ 236 -13.12150 1.00000 -13.12150 1.00000
+ 237 -13.10041 1.00000 -13.10041 1.00000
+ 238 -13.09720 1.00000 -13.09720 1.00000
+ 239 -13.08550 1.00000 -13.08550 1.00000
+ 240 -13.08329 1.00000 -13.08329 1.00000
+ 241 -13.05948 1.00000 -13.05948 1.00000
+ 242 -13.05296 1.00000 -13.05296 1.00000
+ 243 0.41923 1.00000 0.41923 1.00000
+ 244 0.42090 1.00000 0.42090 1.00000
+ 245 0.42246 1.00000 0.42246 1.00000
+ 246 0.51191 1.00000 0.51191 1.00000
+ 247 0.79731 1.00000 0.79731 1.00000
+ 248 0.92197 1.00000 0.92197 1.00000
+ 249 0.92379 1.00000 0.92379 1.00000
+ 250 0.92509 1.00000 0.92509 1.00000
+ 251 1.24394 1.00000 1.24394 1.00000
+ 252 1.24807 1.00000 1.24807 1.00000
+ 253 1.41747 1.00000 1.41747 1.00000
+ 254 1.47463 1.00000 1.47463 1.00000
+ 255 1.47765 1.00000 1.47765 1.00000
+ 256 1.47806 1.00000 1.47806 1.00000
+ 257 1.48098 1.00000 1.48098 1.00000
+ 258 1.48793 1.00000 1.48793 1.00000
+ 259 1.52243 1.00000 1.52243 1.00000
+ 260 1.54189 1.00000 1.54189 1.00000
+ 261 1.56764 1.00000 1.56764 1.00000
+ 262 1.60844 1.00000 1.60844 1.00000
+ 263 1.62008 1.00000 1.62008 1.00000
+ 264 1.66333 1.00000 1.66333 1.00000
+ 265 1.67335 1.00000 1.67335 1.00000
+ 266 1.69312 1.00000 1.69312 1.00000
+ 267 1.71776 1.00000 1.71776 1.00000
+ 268 1.72117 1.00000 1.72117 1.00000
+ 269 1.73015 1.00000 1.73015 1.00000
+ 270 1.75866 1.00000 1.75866 1.00000
+ 271 1.77684 1.00000 1.77684 1.00000
+ 272 1.81197 1.00000 1.81197 1.00000
+ 273 1.82912 1.00000 1.82912 1.00000
+ 274 1.90045 1.00000 1.90045 1.00000
+ 275 1.91908 1.00000 1.91908 1.00000
+ 276 1.96690 1.00000 1.96690 1.00000
+ 277 2.00138 1.00000 2.00138 1.00000
+ 278 2.04477 1.00000 2.04477 1.00000
+ 279 2.14131 1.00000 2.14131 1.00000
+ 280 2.15824 1.00000 2.15824 1.00000
+ 281 2.26471 1.00000 2.26471 1.00000
+ 282 2.28459 1.00000 2.28459 1.00000
+ 283 2.34148 1.00000 2.34148 1.00000
+ 284 2.39427 1.00000 2.39427 1.00000
+ 285 2.39849 1.00000 2.39849 1.00000
+ 286 2.49914 1.00000 2.49914 1.00000
+ 287 2.51071 1.00000 2.51071 1.00000
+ 288 2.53381 1.00000 2.53381 1.00000
+ 289 2.57781 1.00000 2.57781 1.00000
+ 290 2.59569 1.00000 2.59569 1.00000
+ 291 2.63010 1.00000 2.63010 1.00000
+ 292 2.68422 1.00000 2.68422 1.00000
+ 293 2.70537 1.00000 2.70537 1.00000
+ 294 2.74628 1.00000 2.74628 1.00000
+ 295 2.79174 1.00000 2.79174 1.00000
+ 296 2.79369 1.00000 2.79369 1.00000
+ 297 2.84670 1.00000 2.84670 1.00000
+ 298 2.88284 1.00000 2.88284 1.00000
+ 299 3.00032 1.00000 3.00032 1.00000
+ 300 3.04309 1.00000 3.04309 1.00000
+ 301 3.05842 1.00000 3.05842 1.00000
+ 302 3.15397 1.00000 3.15397 1.00000
+ 303 3.18828 1.00000 3.18828 1.00000
+ 304 3.21694 1.00000 3.21694 1.00000
+ 305 3.39306 1.00000 3.39306 1.00000
+ 306 3.39378 1.00000 3.39378 1.00000
+ 307 3.43105 1.00000 3.43105 1.00000
+ 308 3.43176 1.00000 3.43176 1.00000
+ 309 3.57927 1.00000 3.57927 1.00000
+ 310 3.65157 1.00000 3.65157 1.00000
+ 311 3.66284 1.00000 3.66284 1.00000
+ 312 3.73538 1.00000 3.73538 1.00000
+ 313 3.74810 1.00000 3.74810 1.00000
+ 314 4.06646 1.00000 4.06646 1.00000
+ 315 4.09232 1.00000 4.09232 1.00000
+ 316 4.12394 1.00000 4.12394 1.00000
+ 317 4.12857 1.00000 4.12857 1.00000
+ 318 4.13611 1.00000 4.13611 1.00000
+ 319 4.14770 1.00000 4.14770 1.00000
+ 320 4.15204 1.00000 4.15204 1.00000
+ 321 4.18563 1.00000 4.18563 1.00000
+ 322 4.18799 1.00000 4.18799 1.00000
+ 323 4.19818 1.00000 4.19818 1.00000
+ 324 4.21999 1.00000 4.21999 1.00000
+ 325 4.23323 1.00000 4.23323 1.00000
+ 326 4.23753 1.00000 4.23753 1.00000
+ 327 4.29509 1.00000 4.29509 1.00000
+ 328 4.29510 1.00000 4.29510 1.00000
+ 329 4.32595 1.00000 4.32595 1.00000
+ 330 4.33238 1.00000 4.33238 1.00000
+ 331 4.36862 1.00000 4.36862 1.00000
+ 332 4.37113 1.00000 4.37113 1.00000
+ 333 4.37897 1.00000 4.37897 1.00000
+ 334 4.41067 1.00000 4.41067 1.00000
+ 335 4.43516 1.00000 4.43516 1.00000
+ 336 4.43741 1.00000 4.43741 1.00000
+ 337 4.43947 1.00000 4.43947 1.00000
+ 338 4.44515 1.00000 4.44515 1.00000
+ 339 4.45860 1.00000 4.45860 1.00000
+ 340 4.46239 1.00000 4.46239 1.00000
+ 341 4.47764 1.00000 4.47764 1.00000
+ 342 4.53021 1.00000 4.53021 1.00000
+ 343 4.53439 1.00000 4.53439 1.00000
+ 344 4.55907 1.00000 4.55907 1.00000
+ 345 4.57643 1.00000 4.57643 1.00000
+ 346 4.58709 1.00000 4.58709 1.00000
+ 347 4.60037 1.00000 4.60037 1.00000
+ 348 4.62842 1.00000 4.62842 1.00000
+ 349 4.67829 1.00000 4.67829 1.00000
+ 350 4.69773 1.00000 4.69773 1.00000
+ 351 4.70027 1.00000 4.70027 1.00000
+ 352 4.71033 1.00000 4.71033 1.00000
+ 353 4.74187 1.00000 4.74187 1.00000
+ 354 4.74947 1.00000 4.74947 1.00000
+ 355 4.78301 1.00000 4.78301 1.00000
+ 356 4.79012 1.00000 4.79012 1.00000
+ 357 4.80770 1.00000 4.80770 1.00000
+ 358 4.80842 1.00000 4.80842 1.00000
+ 359 4.81361 1.00000 4.81361 1.00000
+ 360 4.84404 1.00000 4.84404 1.00000
+ 361 4.85498 1.00000 4.85498 1.00000
+ 362 4.87118 1.00000 4.87118 1.00000
+ 363 4.91667 1.00000 4.91667 1.00000
+ 364 4.96201 1.00000 4.96201 1.00000
+ 365 4.96914 1.00000 4.96914 1.00000
+ 366 4.98107 1.00000 4.98107 1.00000
+ 367 4.98488 1.00000 4.98488 1.00000
+ 368 4.99375 1.00000 4.99375 1.00000
+ 369 4.99525 1.00000 4.99525 1.00000
+ 370 5.05599 1.00000 5.05599 1.00000
+ 371 5.08405 1.00000 5.08405 1.00000
+ 372 5.11195 1.00000 5.11195 1.00000
+ 373 5.14856 1.00000 5.14856 1.00000
+ 374 5.20858 1.00000 5.20858 1.00000
+ 375 5.23080 1.00000 5.23080 1.00000
+ 376 5.24949 1.00000 5.24949 1.00000
+ 377 5.25130 1.00000 5.25130 1.00000
+ 378 5.25337 1.00000 5.25337 1.00000
+ 379 5.36661 1.00000 5.36661 1.00000
+ 380 5.42770 1.00000 5.42770 1.00000
+ 381 5.42822 1.00000 5.42822 1.00000
+ 382 5.47263 1.00000 5.47263 1.00000
+ 383 5.47583 1.00000 5.47583 1.00000
+ 384 6.70493 1.00000 6.70493 1.00000
+ 385 9.37182 0.00000 9.37182 0.00000
+ 386 10.23969 0.00000 10.23969 0.00000
+ 387 10.25555 0.00000 10.25555 0.00000
+ 388 10.29715 0.00000 10.29715 0.00000
+ 389 11.89997 0.00000 11.89997 0.00000
+ 390 12.04907 0.00000 12.04907 0.00000
+ 391 12.46437 0.00000 12.46437 0.00000
+ 392 12.48277 0.00000 12.48277 0.00000
+ 393 12.50364 0.00000 12.50364 0.00000
+ 394 12.56569 0.00000 12.56569 0.00000
+ 395 12.71407 0.00000 12.71407 0.00000
+ 396 12.72599 0.00000 12.72599 0.00000
+ 397 12.73574 0.00000 12.73574 0.00000
+ 398 12.96829 0.00000 12.96829 0.00000
+ 399 13.02937 0.00000 13.02937 0.00000
+ 400 13.04776 0.00000 13.04776 0.00000
+ 401 13.31753 0.00000 13.31753 0.00000
+ 402 13.32562 0.00000 13.32562 0.00000
+ 403 13.65591 0.00000 13.65591 0.00000
+ 404 13.67955 0.00000 13.67955 0.00000
+ 405 13.87847 0.00000 13.87847 0.00000
+ 406 14.06046 0.00000 14.06046 0.00000
+ 407 14.10693 0.00000 14.10693 0.00000
+ 408 14.11077 0.00000 14.11077 0.00000
+ 409 14.13122 0.00000 14.13122 0.00000
+ 410 14.15275 0.00000 14.15275 0.00000
+ 411 14.18661 0.00000 14.18661 0.00000
+ 412 14.26527 0.00000 14.26527 0.00000
+ 413 14.44212 0.00000 14.44212 0.00000
+ 414 14.63183 0.00000 14.63183 0.00000
+ 415 14.65544 0.00000 14.65544 0.00000
+ 416 14.73501 0.00000 14.73501 0.00000
+ 417 14.74104 0.00000 14.74104 0.00000
+ 418 14.89866 0.00000 14.89866 0.00000
+ 419 14.90349 0.00000 14.90349 0.00000
+ 420 15.03587 0.00000 15.03587 0.00000
+ 421 15.13493 0.00000 15.13493 0.00000
+ 422 15.14871 0.00000 15.14871 0.00000
+ 423 15.26891 0.00000 15.26891 0.00000
+ 424 15.35738 0.00000 15.35738 0.00000
+ 425 15.37360 0.00000 15.37360 0.00000
+ 426 15.41643 0.00000 15.41643 0.00000
+ 427 15.45785 0.00000 15.45785 0.00000
+ 428 15.46132 0.00000 15.46132 0.00000
+ 429 15.51520 0.00000 15.51520 0.00000
+ 430 15.61378 0.00000 15.61378 0.00000
+ 431 15.65637 0.00000 15.65637 0.00000
+ 432 15.65985 0.00000 15.65985 0.00000
+ 433 15.70207 0.00000 15.70207 0.00000
+ 434 15.72389 0.00000 15.72389 0.00000
+ 435 15.73890 0.00000 15.73890 0.00000
+ 436 15.98274 0.00000 15.98274 0.00000
+ 437 16.05820 0.00000 16.05820 0.00000
+ 438 16.31084 0.00000 16.31084 0.00000
+ 439 16.31666 0.00000 16.31666 0.00000
+ 440 16.39934 0.00000 16.39934 0.00000
+ 441 16.41809 0.00000 16.41809 0.00000
+ 442 16.44713 0.00000 16.44713 0.00000
+ 443 16.46731 0.00000 16.46731 0.00000
+ 444 16.48247 0.00000 16.48247 0.00000
+ 445 16.48867 0.00000 16.48867 0.00000
+ 446 16.51423 0.00000 16.51423 0.00000
+ 447 16.54488 0.00000 16.54488 0.00000
+ 448 16.65516 0.00000 16.65516 0.00000
+ 449 16.81778 0.00000 16.81778 0.00000
+ 450 16.83361 0.00000 16.83361 0.00000
+ 451 16.92576 0.00000 16.92576 0.00000
+ 452 16.96335 0.00000 16.96335 0.00000
+ 453 17.03524 0.00000 17.03524 0.00000
+ 454 17.08763 0.00000 17.08763 0.00000
+ 455 17.08964 0.00000 17.08964 0.00000
+ 456 17.09066 0.00000 17.09066 0.00000
+ 457 17.09247 0.00000 17.09247 0.00000
+ 458 17.14665 0.00000 17.14665 0.00000
+ 459 17.24353 0.00000 17.24353 0.00000
+ 460 17.30136 0.00000 17.30136 0.00000
+ 461 17.33567 0.00000 17.33567 0.00000
+ 462 17.43812 0.00000 17.43812 0.00000
+ 463 17.46024 0.00000 17.46024 0.00000
+ 464 17.67176 0.00000 17.67176 0.00000
+ 465 17.86678 0.00000 17.86678 0.00000
+
+Fermi level: 8.03835
+
+Gap: 2.667 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.15183 -0.10254 -0.03009
+ 1 Mg -0.00730 -0.01298 0.00648
+ 2 Mg 0.04979 -0.07214 -0.17200
+ 3 Mg -0.05567 0.15380 -0.10575
+ 4 Mg 0.00730 0.01298 -0.00648
+ 5 Mg 0.05517 -0.00988 -0.11083
+ 6 Mg 0.15183 0.10254 0.03009
+ 7 Mg -0.07684 0.13846 -0.08807
+ 8 Mg 0.11685 0.03896 0.01586
+ 9 Mg 0.05567 -0.15380 0.10575
+ 10 Mg -0.15257 -0.12216 -0.00743
+ 11 Mg -0.04979 0.07214 0.17200
+ 12 Mg 0.11945 0.14492 -0.16859
+ 13 Mg -0.10111 0.07928 0.14747
+ 14 Mg 0.05033 -0.08607 0.06482
+ 15 Mg -0.13516 -0.11754 -0.03820
+ 16 Mg 0.06961 -0.13968 0.09206
+ 17 Mg -0.07700 0.06386 0.15641
+ 18 Mg -0.00366 -0.21308 -0.07187
+ 19 Mg -0.06574 0.08358 0.14911
+ 20 Mg -0.11379 -0.02321 -0.21322
+ 21 Mg 0.01855 0.01212 -0.01224
+ 22 Mg 0.23607 -0.08483 -0.02768
+ 23 Mg 0.14903 0.10575 0.06224
+ 24 Mg 0.00100 -0.01101 -0.00157
+ 25 Mg 0.02249 -0.00519 -0.01042
+ 26 Mg -0.01230 0.00966 0.00434
+ 27 Mg 0.06574 -0.08358 -0.14911
+ 28 Mg 0.00366 0.21308 0.07187
+ 29 Mg -0.06961 0.13968 -0.09206
+ 30 Mg 0.13516 0.11754 0.03820
+ 31 Mg -0.05033 0.08607 -0.06482
+ 32 Mg 0.09873 -0.14652 0.08198
+ 33 Mg -0.02249 0.00519 0.01042
+ 34 Mg -0.00100 0.01101 0.00157
+ 35 Mg -0.23607 0.08483 0.02768
+ 36 Mg -0.01855 -0.01212 0.01224
+ 37 Mg 0.11379 0.02321 0.21322
+ 38 Mg -0.11685 -0.03896 -0.01586
+ 39 Mg 0.07684 -0.13846 0.08807
+ 40 Mg 0.01230 -0.00966 -0.00434
+ 41 Mg -0.05517 0.00988 0.11083
+ 42 Mg 0.10111 -0.07928 -0.14747
+ 43 Mg -0.11945 -0.14492 0.16859
+ 44 Mg -0.09873 0.14652 -0.08198
+ 45 Mg 0.15257 0.12216 0.00743
+ 46 Mg 0.07700 -0.06386 -0.15641
+ 47 Mg -0.14903 -0.10575 -0.06224
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O 0.06377 -0.01953 0.01640
+ 50 O 1.06931 0.71026 0.20838
+ 51 O -0.10703 0.00800 -0.02952
+ 52 O -0.02739 -0.05937 0.03427
+ 53 O -0.01113 -0.00188 0.00614
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O 0.07595 -0.06732 -0.03393
+ 56 O 0.02739 0.05937 -0.03427
+ 57 O 0.02133 0.03036 0.06274
+ 58 O 0.13056 0.02207 -0.07208
+ 59 O -0.00000 0.00000 -0.00000
+ 60 O 0.04900 0.08845 -0.03506
+ 61 O -1.06931 -0.71026 -0.20838
+ 62 O -0.03359 -0.03243 -0.05597
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O -0.06377 0.01953 -0.01640
+ 65 O -0.04892 -0.00827 0.02700
+ 66 O -0.04900 -0.08845 0.03506
+ 67 O -0.52142 0.98718 -0.64224
+ 68 O -0.05678 0.04201 0.01343
+ 69 O 0.10703 -0.00800 0.02952
+ 70 O -0.00390 -0.00066 0.00215
+ 71 O -0.07595 0.06732 0.03393
+ 72 O 0.03108 0.06828 0.07721
+ 73 O -0.02886 -0.05648 0.03385
+ 74 O 0.01113 0.00188 -0.00614
+ 75 O 0.01335 0.03257 -0.05898
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.05713 0.04508 0.01238
+ 78 O 0.02886 0.05648 -0.03385
+ 79 O -0.03108 -0.06828 -0.07721
+ 80 O -0.13056 -0.02207 0.07208
+ 81 O -0.02704 -0.03066 0.10353
+ 82 O 0.00000 0.00000 0.00000
+ 83 O 0.54219 -0.43786 -1.09801
+ 84 O 0.05678 -0.04201 -0.01343
+ 85 O 0.52142 -0.98718 0.64224
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O 0.04892 0.00827 -0.02700
+ 88 O -0.54219 0.43786 1.09801
+ 89 O 0.03359 0.03243 0.05597
+ 90 O -0.00000 0.00000 -0.00000
+ 91 O 0.00390 0.00066 -0.00215
+ 92 O 0.05713 -0.04508 -0.01238
+ 93 O -0.02133 -0.03036 -0.06274
+ 94 O -0.01335 -0.03257 0.05898
+ 95 O 0.02704 0.03066 -0.10353
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgMO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg O MOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.311050 0.120672 7.803619 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577949 -2.177391 7.116492 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.153481 5.235943 7.792777 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.440468 2.918698 7.082857 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859224 0.143768 7.827526 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712237 0.574697 6.389546 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.592324 -2.154296 7.140399 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.021516 -1.712512 5.697873 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.564003 -1.297513 4.273395 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.003017 5.215794 7.861161 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.610420 5.657288 6.418620 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.716030 2.898550 7.151241 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859532 3.339195 5.692489 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.845129 3.774037 4.289963 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.444393 0.568347 6.413270 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.843041 0.983940 4.987809 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.725795 1.417162 3.568967 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.162863 -1.719795 5.721327 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578403 -1.303694 4.271402 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.021853 -0.845134 2.861083 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578456 5.666835 6.405779 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.134783 6.219909 5.264065 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.578229 6.538351 3.558741 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.328858 3.340199 5.708823 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.855401 3.519537 4.438548 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.130691 4.024820 2.787948 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015744 1.015379 4.980857 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.459304 1.426169 3.543496 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859048 1.884730 2.133177 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.163246 -0.836127 2.835612 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.594409 -0.402905 1.416769 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.006943 0.012688 -0.008691 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.185706 6.091829 5.000045 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.849417 6.724331 3.616630 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.136676 7.229614 1.966031 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296955 4.210800 2.845838 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.853508 4.529242 1.140514 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859731 5.082317 -0.001200 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.001453 1.878548 2.131184 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.458967 2.293547 0.706706 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734059 -0.434344 1.423722 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.149688 0.006339 0.015033 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.185948 6.975115 2.114616 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.578257 7.409956 0.712090 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.845371 4.657322 1.404534 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.329145 5.091863 -0.014041 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.586939 2.300830 0.683252 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.702219 7.408953 0.695756 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.298616 -0.156446 4.625242 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.413409 7.773944 3.936001 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.376682 4.947312 4.596534 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.144700 2.614674 3.917809 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.849954 -0.143668 4.620335 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.815310 7.647522 3.894940 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.886377 8.134477 2.486770 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.292753 8.566027 1.078415 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.655595 4.949470 4.590678 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.024754 2.677483 3.894894 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.617669 2.975208 2.468578 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.143974 3.487705 1.065423 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.861165 0.737481 1.779337 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.868660 1.161015 0.359256 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.693971 8.071668 2.509685 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.916270 8.678204 0.997394 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.711602 6.392281 8.174566 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.657957 5.801840 1.808045 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014835 6.246009 0.356198 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.534036 3.101629 2.509639 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.020966 3.530489 1.118966 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.582257 1.305936 8.194322 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.287404 0.724704 1.784244 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717028 1.173275 0.356039 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.446414 6.387917 8.191012 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.292644 6.828557 6.749696 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.697759 7.218662 5.285613 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.374320 5.799681 1.813901 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.855147 6.226632 0.420680 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.519011 1.261796 8.064556 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.163299 1.742212 6.769451 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.634996 2.070947 5.407185 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.431209 -0.579980 6.045323 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.918440 6.872697 6.879461 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.425248 7.261447 5.339156 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296109 4.503142 6.048380 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.008963 1.746576 6.753005 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.574027 2.183124 5.326164 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720423 -0.592240 6.048540 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863578 4.522519 5.983899 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:25:05 60.283744 -1.81 -0.0000
+iter: 2 18:25:09 60.302160 -2.95 -2.63 +0.0000
+iter: 3 18:25:14 60.418414c -2.92 -2.66 +0.0000
+iter: 4 18:25:19 60.418146c -4.03 -3.00 +0.0000
+iter: 5 18:25:23 60.415151c -4.11 -3.02 +0.0000
+iter: 6 18:25:28 60.425989c -3.95 -3.12 +0.0000
+iter: 7 18:25:32 60.426738c -5.27 -3.54 +0.0000
+iter: 8 18:25:37 60.426840c -5.40 -3.73 +0.0000
+iter: 9 18:25:41 60.426631c -5.38 -4.00 +0.0000
+iter: 10 18:25:46 60.426920c -5.86 -3.88 +0.0000
+iter: 11 18:25:50 60.426919c -6.66 -4.59c +0.0000
+iter: 12 18:25:55 60.426920c -7.97c -4.65c +0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (-0.534098, -5.849499, -2.758513) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.519101
+Potential: +1789.996052
+External: +0.000000
+XC: -495.915319
+Entropy (-ST): -0.000029
+Local: +10.865302
+SIC: +0.000000
+--------------------------
+Free energy: +60.426905
+Extrapolated: +60.426920
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.94754 1.00000 -68.94754 1.00000
+ 1 -67.07380 1.00000 -67.07380 1.00000
+ 2 -67.07357 1.00000 -67.07357 1.00000
+ 3 -67.07213 1.00000 -67.07213 1.00000
+ 4 -67.07189 1.00000 -67.07189 1.00000
+ 5 -67.07188 1.00000 -67.07188 1.00000
+ 6 -67.07120 1.00000 -67.07120 1.00000
+ 7 -66.82112 1.00000 -66.82112 1.00000
+ 8 -66.82004 1.00000 -66.82004 1.00000
+ 9 -66.81860 1.00000 -66.81860 1.00000
+ 10 -66.81832 1.00000 -66.81832 1.00000
+ 11 -66.81139 1.00000 -66.81139 1.00000
+ 12 -66.81039 1.00000 -66.81039 1.00000
+ 13 -66.81034 1.00000 -66.81034 1.00000
+ 14 -66.80983 1.00000 -66.80983 1.00000
+ 15 -66.80741 1.00000 -66.80741 1.00000
+ 16 -66.80697 1.00000 -66.80697 1.00000
+ 17 -66.80682 1.00000 -66.80682 1.00000
+ 18 -66.80658 1.00000 -66.80658 1.00000
+ 19 -66.76283 1.00000 -66.76283 1.00000
+ 20 -66.76209 1.00000 -66.76209 1.00000
+ 21 -66.76068 1.00000 -66.76068 1.00000
+ 22 -66.76054 1.00000 -66.76054 1.00000
+ 23 -66.71694 1.00000 -66.71694 1.00000
+ 24 -66.71567 1.00000 -66.71567 1.00000
+ 25 -66.71450 1.00000 -66.71450 1.00000
+ 26 -66.71367 1.00000 -66.71367 1.00000
+ 27 -66.70543 1.00000 -66.70543 1.00000
+ 28 -66.70510 1.00000 -66.70510 1.00000
+ 29 -66.70458 1.00000 -66.70458 1.00000
+ 30 -66.70452 1.00000 -66.70452 1.00000
+ 31 -66.65782 1.00000 -66.65782 1.00000
+ 32 -66.65738 1.00000 -66.65738 1.00000
+ 33 -66.65689 1.00000 -66.65689 1.00000
+ 34 -66.65689 1.00000 -66.65689 1.00000
+ 35 -66.63680 1.00000 -66.63680 1.00000
+ 36 -66.63659 1.00000 -66.63659 1.00000
+ 37 -66.60229 1.00000 -66.60229 1.00000
+ 38 -66.60206 1.00000 -66.60206 1.00000
+ 39 -66.49014 1.00000 -66.49014 1.00000
+ 40 -66.48969 1.00000 -66.48969 1.00000
+ 41 -66.48920 1.00000 -66.48920 1.00000
+ 42 -66.48917 1.00000 -66.48917 1.00000
+ 43 -66.42308 1.00000 -66.42308 1.00000
+ 44 -66.42290 1.00000 -66.42290 1.00000
+ 45 -66.36066 1.00000 -66.36066 1.00000
+ 46 -66.35986 1.00000 -66.35986 1.00000
+ 47 -66.35883 1.00000 -66.35883 1.00000
+ 48 -66.35845 1.00000 -66.35845 1.00000
+ 49 -35.69449 1.00000 -35.69449 1.00000
+ 50 -35.69359 1.00000 -35.69359 1.00000
+ 51 -35.69270 1.00000 -35.69270 1.00000
+ 52 -33.87760 1.00000 -33.87760 1.00000
+ 53 -33.87246 1.00000 -33.87246 1.00000
+ 54 -33.87093 1.00000 -33.87093 1.00000
+ 55 -33.87072 1.00000 -33.87072 1.00000
+ 56 -33.86758 1.00000 -33.86758 1.00000
+ 57 -33.86714 1.00000 -33.86714 1.00000
+ 58 -33.78893 1.00000 -33.78893 1.00000
+ 59 -33.78789 1.00000 -33.78789 1.00000
+ 60 -33.78701 1.00000 -33.78701 1.00000
+ 61 -33.78565 1.00000 -33.78565 1.00000
+ 62 -33.78393 1.00000 -33.78393 1.00000
+ 63 -33.78354 1.00000 -33.78354 1.00000
+ 64 -33.78321 1.00000 -33.78321 1.00000
+ 65 -33.78246 1.00000 -33.78246 1.00000
+ 66 -33.78210 1.00000 -33.78210 1.00000
+ 67 -33.78085 1.00000 -33.78085 1.00000
+ 68 -33.77925 1.00000 -33.77925 1.00000
+ 69 -33.77856 1.00000 -33.77856 1.00000
+ 70 -33.60318 1.00000 -33.60318 1.00000
+ 71 -33.59070 1.00000 -33.59070 1.00000
+ 72 -33.58850 1.00000 -33.58850 1.00000
+ 73 -33.57721 1.00000 -33.57721 1.00000
+ 74 -33.57384 1.00000 -33.57384 1.00000
+ 75 -33.57265 1.00000 -33.57265 1.00000
+ 76 -33.57124 1.00000 -33.57124 1.00000
+ 77 -33.57109 1.00000 -33.57109 1.00000
+ 78 -33.57108 1.00000 -33.57108 1.00000
+ 79 -33.56848 1.00000 -33.56848 1.00000
+ 80 -33.56766 1.00000 -33.56766 1.00000
+ 81 -33.56760 1.00000 -33.56760 1.00000
+ 82 -33.56488 1.00000 -33.56488 1.00000
+ 83 -33.56174 1.00000 -33.56174 1.00000
+ 84 -33.55126 1.00000 -33.55126 1.00000
+ 85 -33.55001 1.00000 -33.55001 1.00000
+ 86 -33.54838 1.00000 -33.54838 1.00000
+ 87 -33.54763 1.00000 -33.54763 1.00000
+ 88 -33.54733 1.00000 -33.54733 1.00000
+ 89 -33.54375 1.00000 -33.54375 1.00000
+ 90 -33.54317 1.00000 -33.54317 1.00000
+ 91 -33.54238 1.00000 -33.54238 1.00000
+ 92 -33.54140 1.00000 -33.54140 1.00000
+ 93 -33.53529 1.00000 -33.53529 1.00000
+ 94 -33.53452 1.00000 -33.53452 1.00000
+ 95 -33.53423 1.00000 -33.53423 1.00000
+ 96 -33.53386 1.00000 -33.53386 1.00000
+ 97 -33.53130 1.00000 -33.53130 1.00000
+ 98 -33.52929 1.00000 -33.52929 1.00000
+ 99 -33.52805 1.00000 -33.52805 1.00000
+ 100 -33.52608 1.00000 -33.52608 1.00000
+ 101 -33.52599 1.00000 -33.52599 1.00000
+ 102 -33.52406 1.00000 -33.52406 1.00000
+ 103 -33.52404 1.00000 -33.52404 1.00000
+ 104 -33.52175 1.00000 -33.52175 1.00000
+ 105 -33.51927 1.00000 -33.51927 1.00000
+ 106 -33.51846 1.00000 -33.51846 1.00000
+ 107 -33.51823 1.00000 -33.51823 1.00000
+ 108 -33.51721 1.00000 -33.51721 1.00000
+ 109 -33.51408 1.00000 -33.51408 1.00000
+ 110 -33.50548 1.00000 -33.50548 1.00000
+ 111 -33.50347 1.00000 -33.50347 1.00000
+ 112 -33.50264 1.00000 -33.50264 1.00000
+ 113 -33.49976 1.00000 -33.49976 1.00000
+ 114 -33.48972 1.00000 -33.48972 1.00000
+ 115 -33.48658 1.00000 -33.48658 1.00000
+ 116 -33.48624 1.00000 -33.48624 1.00000
+ 117 -33.48379 1.00000 -33.48379 1.00000
+ 118 -33.47766 1.00000 -33.47766 1.00000
+ 119 -33.47190 1.00000 -33.47190 1.00000
+ 120 -33.46767 1.00000 -33.46767 1.00000
+ 121 -33.46447 1.00000 -33.46447 1.00000
+ 122 -33.46280 1.00000 -33.46280 1.00000
+ 123 -33.45845 1.00000 -33.45845 1.00000
+ 124 -33.45787 1.00000 -33.45787 1.00000
+ 125 -33.45761 1.00000 -33.45761 1.00000
+ 126 -33.45436 1.00000 -33.45436 1.00000
+ 127 -33.45129 1.00000 -33.45129 1.00000
+ 128 -33.44746 1.00000 -33.44746 1.00000
+ 129 -33.44599 1.00000 -33.44599 1.00000
+ 130 -33.44536 1.00000 -33.44536 1.00000
+ 131 -33.44375 1.00000 -33.44375 1.00000
+ 132 -33.43789 1.00000 -33.43789 1.00000
+ 133 -33.43609 1.00000 -33.43609 1.00000
+ 134 -33.43438 1.00000 -33.43438 1.00000
+ 135 -33.43337 1.00000 -33.43337 1.00000
+ 136 -33.43163 1.00000 -33.43163 1.00000
+ 137 -33.42992 1.00000 -33.42992 1.00000
+ 138 -33.42757 1.00000 -33.42757 1.00000
+ 139 -33.42646 1.00000 -33.42646 1.00000
+ 140 -33.42560 1.00000 -33.42560 1.00000
+ 141 -33.42511 1.00000 -33.42511 1.00000
+ 142 -33.39554 1.00000 -33.39554 1.00000
+ 143 -33.39528 1.00000 -33.39528 1.00000
+ 144 -33.39527 1.00000 -33.39527 1.00000
+ 145 -33.39440 1.00000 -33.39440 1.00000
+ 146 -33.39335 1.00000 -33.39335 1.00000
+ 147 -33.39324 1.00000 -33.39324 1.00000
+ 148 -33.39242 1.00000 -33.39242 1.00000
+ 149 -33.39174 1.00000 -33.39174 1.00000
+ 150 -33.38414 1.00000 -33.38414 1.00000
+ 151 -33.38397 1.00000 -33.38397 1.00000
+ 152 -33.38351 1.00000 -33.38351 1.00000
+ 153 -33.38332 1.00000 -33.38332 1.00000
+ 154 -33.37535 1.00000 -33.37535 1.00000
+ 155 -33.37474 1.00000 -33.37474 1.00000
+ 156 -33.37380 1.00000 -33.37380 1.00000
+ 157 -33.37349 1.00000 -33.37349 1.00000
+ 158 -33.36380 1.00000 -33.36380 1.00000
+ 159 -33.36312 1.00000 -33.36312 1.00000
+ 160 -33.34186 1.00000 -33.34186 1.00000
+ 161 -33.34115 1.00000 -33.34115 1.00000
+ 162 -33.33839 1.00000 -33.33839 1.00000
+ 163 -33.33828 1.00000 -33.33828 1.00000
+ 164 -33.32912 1.00000 -33.32912 1.00000
+ 165 -33.32843 1.00000 -33.32843 1.00000
+ 166 -33.23225 1.00000 -33.23225 1.00000
+ 167 -33.23163 1.00000 -33.23163 1.00000
+ 168 -33.22928 1.00000 -33.22928 1.00000
+ 169 -33.22865 1.00000 -33.22865 1.00000
+ 170 -33.22617 1.00000 -33.22617 1.00000
+ 171 -33.22558 1.00000 -33.22558 1.00000
+ 172 -33.22514 1.00000 -33.22514 1.00000
+ 173 -33.22487 1.00000 -33.22487 1.00000
+ 174 -33.22478 1.00000 -33.22478 1.00000
+ 175 -33.22430 1.00000 -33.22430 1.00000
+ 176 -33.22401 1.00000 -33.22401 1.00000
+ 177 -33.22376 1.00000 -33.22376 1.00000
+ 178 -33.15896 1.00000 -33.15896 1.00000
+ 179 -33.15865 1.00000 -33.15865 1.00000
+ 180 -33.15804 1.00000 -33.15804 1.00000
+ 181 -33.15745 1.00000 -33.15745 1.00000
+ 182 -33.15745 1.00000 -33.15745 1.00000
+ 183 -33.15742 1.00000 -33.15742 1.00000
+ 184 -33.11083 1.00000 -33.11083 1.00000
+ 185 -33.10921 1.00000 -33.10921 1.00000
+ 186 -33.09891 1.00000 -33.09891 1.00000
+ 187 -33.09612 1.00000 -33.09612 1.00000
+ 188 -33.09595 1.00000 -33.09595 1.00000
+ 189 -33.09470 1.00000 -33.09470 1.00000
+ 190 -33.09429 1.00000 -33.09429 1.00000
+ 191 -33.09385 1.00000 -33.09385 1.00000
+ 192 -33.09359 1.00000 -33.09359 1.00000
+ 193 -33.09293 1.00000 -33.09293 1.00000
+ 194 -33.08283 1.00000 -33.08283 1.00000
+ 195 -33.08252 1.00000 -33.08252 1.00000
+ 196 -14.36731 1.00000 -14.36731 1.00000
+ 197 -13.93924 1.00000 -13.93924 1.00000
+ 198 -13.89864 1.00000 -13.89864 1.00000
+ 199 -13.88503 1.00000 -13.88503 1.00000
+ 200 -13.87807 1.00000 -13.87807 1.00000
+ 201 -13.84008 1.00000 -13.84008 1.00000
+ 202 -13.83584 1.00000 -13.83584 1.00000
+ 203 -13.81396 1.00000 -13.81396 1.00000
+ 204 -13.76958 1.00000 -13.76958 1.00000
+ 205 -13.72642 1.00000 -13.72642 1.00000
+ 206 -13.71679 1.00000 -13.71679 1.00000
+ 207 -13.69606 1.00000 -13.69606 1.00000
+ 208 -13.61287 1.00000 -13.61287 1.00000
+ 209 -13.61013 1.00000 -13.61013 1.00000
+ 210 -13.56941 1.00000 -13.56941 1.00000
+ 211 -13.55975 1.00000 -13.55975 1.00000
+ 212 -13.52740 1.00000 -13.52740 1.00000
+ 213 -13.46071 1.00000 -13.46071 1.00000
+ 214 -13.42932 1.00000 -13.42932 1.00000
+ 215 -13.38959 1.00000 -13.38959 1.00000
+ 216 -13.38336 1.00000 -13.38336 1.00000
+ 217 -13.37519 1.00000 -13.37519 1.00000
+ 218 -13.35695 1.00000 -13.35695 1.00000
+ 219 -13.34575 1.00000 -13.34575 1.00000
+ 220 -13.34557 1.00000 -13.34557 1.00000
+ 221 -13.34362 1.00000 -13.34362 1.00000
+ 222 -13.33460 1.00000 -13.33460 1.00000
+ 223 -13.31515 1.00000 -13.31515 1.00000
+ 224 -13.30599 1.00000 -13.30599 1.00000
+ 225 -13.26839 1.00000 -13.26839 1.00000
+ 226 -13.21719 1.00000 -13.21719 1.00000
+ 227 -13.20092 1.00000 -13.20092 1.00000
+ 228 -13.18497 1.00000 -13.18497 1.00000
+ 229 -13.16874 1.00000 -13.16874 1.00000
+ 230 -13.15405 1.00000 -13.15405 1.00000
+ 231 -13.14746 1.00000 -13.14746 1.00000
+ 232 -13.12417 1.00000 -13.12417 1.00000
+ 233 -13.11201 1.00000 -13.11201 1.00000
+ 234 -13.10635 1.00000 -13.10635 1.00000
+ 235 -13.09604 1.00000 -13.09604 1.00000
+ 236 -13.08791 1.00000 -13.08791 1.00000
+ 237 -13.07814 1.00000 -13.07814 1.00000
+ 238 -13.06766 1.00000 -13.06766 1.00000
+ 239 -13.00835 1.00000 -13.00835 1.00000
+ 240 -12.97478 1.00000 -12.97478 1.00000
+ 241 -12.95956 1.00000 -12.95956 1.00000
+ 242 -12.91267 1.00000 -12.91267 1.00000
+ 243 0.42350 1.00000 0.42350 1.00000
+ 244 0.43278 1.00000 0.43278 1.00000
+ 245 0.43345 1.00000 0.43345 1.00000
+ 246 0.52295 1.00000 0.52295 1.00000
+ 247 0.88852 1.00000 0.88852 1.00000
+ 248 0.90129 1.00000 0.90129 1.00000
+ 249 0.90771 1.00000 0.90771 1.00000
+ 250 0.91185 1.00000 0.91185 1.00000
+ 251 1.25875 1.00000 1.25875 1.00000
+ 252 1.26918 1.00000 1.26918 1.00000
+ 253 1.38355 1.00000 1.38355 1.00000
+ 254 1.38387 1.00000 1.38387 1.00000
+ 255 1.43104 1.00000 1.43104 1.00000
+ 256 1.48059 1.00000 1.48059 1.00000
+ 257 1.48845 1.00000 1.48845 1.00000
+ 258 1.49113 1.00000 1.49113 1.00000
+ 259 1.56071 1.00000 1.56071 1.00000
+ 260 1.59134 1.00000 1.59134 1.00000
+ 261 1.60001 1.00000 1.60001 1.00000
+ 262 1.60290 1.00000 1.60290 1.00000
+ 263 1.61196 1.00000 1.61196 1.00000
+ 264 1.62599 1.00000 1.62599 1.00000
+ 265 1.63129 1.00000 1.63129 1.00000
+ 266 1.65012 1.00000 1.65012 1.00000
+ 267 1.65098 1.00000 1.65098 1.00000
+ 268 1.71839 1.00000 1.71839 1.00000
+ 269 1.74976 1.00000 1.74976 1.00000
+ 270 1.75473 1.00000 1.75473 1.00000
+ 271 1.80989 1.00000 1.80989 1.00000
+ 272 1.81250 1.00000 1.81250 1.00000
+ 273 1.86134 1.00000 1.86134 1.00000
+ 274 1.88498 1.00000 1.88498 1.00000
+ 275 1.90871 1.00000 1.90871 1.00000
+ 276 1.98034 1.00000 1.98034 1.00000
+ 277 2.04260 1.00000 2.04260 1.00000
+ 278 2.06982 1.00000 2.06982 1.00000
+ 279 2.14413 1.00000 2.14413 1.00000
+ 280 2.17765 1.00000 2.17765 1.00000
+ 281 2.21521 1.00000 2.21521 1.00000
+ 282 2.27623 1.00000 2.27623 1.00000
+ 283 2.33980 1.00000 2.33980 1.00000
+ 284 2.37664 1.00000 2.37664 1.00000
+ 285 2.44694 1.00000 2.44694 1.00000
+ 286 2.48431 1.00000 2.48431 1.00000
+ 287 2.51303 1.00000 2.51303 1.00000
+ 288 2.54931 1.00000 2.54931 1.00000
+ 289 2.56947 1.00000 2.56947 1.00000
+ 290 2.61509 1.00000 2.61509 1.00000
+ 291 2.61699 1.00000 2.61699 1.00000
+ 292 2.70014 1.00000 2.70014 1.00000
+ 293 2.71053 1.00000 2.71053 1.00000
+ 294 2.72760 1.00000 2.72760 1.00000
+ 295 2.79596 1.00000 2.79596 1.00000
+ 296 2.84482 1.00000 2.84482 1.00000
+ 297 2.85322 1.00000 2.85322 1.00000
+ 298 2.89521 1.00000 2.89521 1.00000
+ 299 2.95297 1.00000 2.95297 1.00000
+ 300 3.04149 1.00000 3.04149 1.00000
+ 301 3.04265 1.00000 3.04265 1.00000
+ 302 3.14451 1.00000 3.14451 1.00000
+ 303 3.21337 1.00000 3.21337 1.00000
+ 304 3.25691 1.00000 3.25691 1.00000
+ 305 3.38223 1.00000 3.38223 1.00000
+ 306 3.38524 1.00000 3.38524 1.00000
+ 307 3.43764 1.00000 3.43764 1.00000
+ 308 3.43815 1.00000 3.43815 1.00000
+ 309 3.45368 1.00000 3.45368 1.00000
+ 310 3.62750 1.00000 3.62750 1.00000
+ 311 3.63220 1.00000 3.63220 1.00000
+ 312 3.67910 1.00000 3.67910 1.00000
+ 313 3.75981 1.00000 3.75981 1.00000
+ 314 4.04173 1.00000 4.04173 1.00000
+ 315 4.08295 1.00000 4.08295 1.00000
+ 316 4.08817 1.00000 4.08817 1.00000
+ 317 4.10039 1.00000 4.10039 1.00000
+ 318 4.10057 1.00000 4.10057 1.00000
+ 319 4.12703 1.00000 4.12703 1.00000
+ 320 4.14024 1.00000 4.14024 1.00000
+ 321 4.14220 1.00000 4.14220 1.00000
+ 322 4.19073 1.00000 4.19073 1.00000
+ 323 4.20650 1.00000 4.20650 1.00000
+ 324 4.20923 1.00000 4.20923 1.00000
+ 325 4.21218 1.00000 4.21218 1.00000
+ 326 4.24446 1.00000 4.24446 1.00000
+ 327 4.26379 1.00000 4.26379 1.00000
+ 328 4.32842 1.00000 4.32842 1.00000
+ 329 4.36436 1.00000 4.36436 1.00000
+ 330 4.36811 1.00000 4.36811 1.00000
+ 331 4.37404 1.00000 4.37404 1.00000
+ 332 4.38913 1.00000 4.38913 1.00000
+ 333 4.39440 1.00000 4.39440 1.00000
+ 334 4.39865 1.00000 4.39865 1.00000
+ 335 4.39921 1.00000 4.39921 1.00000
+ 336 4.42682 1.00000 4.42682 1.00000
+ 337 4.43171 1.00000 4.43171 1.00000
+ 338 4.43579 1.00000 4.43579 1.00000
+ 339 4.45752 1.00000 4.45752 1.00000
+ 340 4.46249 1.00000 4.46249 1.00000
+ 341 4.48306 1.00000 4.48306 1.00000
+ 342 4.53086 1.00000 4.53086 1.00000
+ 343 4.53135 1.00000 4.53135 1.00000
+ 344 4.54909 1.00000 4.54909 1.00000
+ 345 4.55366 1.00000 4.55366 1.00000
+ 346 4.58315 1.00000 4.58315 1.00000
+ 347 4.58366 1.00000 4.58366 1.00000
+ 348 4.65658 1.00000 4.65658 1.00000
+ 349 4.66067 1.00000 4.66067 1.00000
+ 350 4.67466 1.00000 4.67466 1.00000
+ 351 4.70100 1.00000 4.70100 1.00000
+ 352 4.71902 1.00000 4.71902 1.00000
+ 353 4.73478 1.00000 4.73478 1.00000
+ 354 4.74079 1.00000 4.74079 1.00000
+ 355 4.78125 1.00000 4.78125 1.00000
+ 356 4.78149 1.00000 4.78149 1.00000
+ 357 4.80441 1.00000 4.80441 1.00000
+ 358 4.80766 1.00000 4.80766 1.00000
+ 359 4.81815 1.00000 4.81815 1.00000
+ 360 4.81878 1.00000 4.81878 1.00000
+ 361 4.85364 1.00000 4.85364 1.00000
+ 362 4.87680 1.00000 4.87680 1.00000
+ 363 4.94009 1.00000 4.94009 1.00000
+ 364 4.97274 1.00000 4.97274 1.00000
+ 365 4.97707 1.00000 4.97707 1.00000
+ 366 4.98012 1.00000 4.98012 1.00000
+ 367 4.98778 1.00000 4.98778 1.00000
+ 368 4.99717 1.00000 4.99717 1.00000
+ 369 5.02348 1.00000 5.02348 1.00000
+ 370 5.10629 1.00000 5.10629 1.00000
+ 371 5.11204 1.00000 5.11204 1.00000
+ 372 5.12123 1.00000 5.12123 1.00000
+ 373 5.19945 1.00000 5.19945 1.00000
+ 374 5.20475 1.00000 5.20475 1.00000
+ 375 5.21687 1.00000 5.21687 1.00000
+ 376 5.23981 1.00000 5.23981 1.00000
+ 377 5.28938 1.00000 5.28938 1.00000
+ 378 5.29630 1.00000 5.29630 1.00000
+ 379 5.35427 1.00000 5.35427 1.00000
+ 380 5.45156 1.00000 5.45156 1.00000
+ 381 5.45577 1.00000 5.45577 1.00000
+ 382 5.47024 1.00000 5.47024 1.00000
+ 383 5.51263 1.00000 5.51263 1.00000
+ 384 7.00608 0.99999 7.00608 0.99999
+ 385 9.42530 0.00001 9.42530 0.00001
+ 386 10.53496 0.00000 10.53496 0.00000
+ 387 10.57057 0.00000 10.57057 0.00000
+ 388 10.60972 0.00000 10.60972 0.00000
+ 389 11.78169 0.00000 11.78169 0.00000
+ 390 12.08714 0.00000 12.08714 0.00000
+ 391 12.35576 0.00000 12.35576 0.00000
+ 392 12.38807 0.00000 12.38807 0.00000
+ 393 12.42922 0.00000 12.42922 0.00000
+ 394 12.56144 0.00000 12.56144 0.00000
+ 395 12.67961 0.00000 12.67961 0.00000
+ 396 12.70111 0.00000 12.70111 0.00000
+ 397 12.70118 0.00000 12.70118 0.00000
+ 398 12.90580 0.00000 12.90580 0.00000
+ 399 12.97934 0.00000 12.97934 0.00000
+ 400 12.99800 0.00000 12.99800 0.00000
+ 401 13.27498 0.00000 13.27498 0.00000
+ 402 13.34598 0.00000 13.34598 0.00000
+ 403 13.53010 0.00000 13.53010 0.00000
+ 404 13.68567 0.00000 13.68567 0.00000
+ 405 13.78517 0.00000 13.78517 0.00000
+ 406 14.00217 0.00000 14.00217 0.00000
+ 407 14.01832 0.00000 14.01832 0.00000
+ 408 14.04383 0.00000 14.04383 0.00000
+ 409 14.06817 0.00000 14.06817 0.00000
+ 410 14.10044 0.00000 14.10044 0.00000
+ 411 14.13356 0.00000 14.13356 0.00000
+ 412 14.16244 0.00000 14.16244 0.00000
+ 413 14.47925 0.00000 14.47925 0.00000
+ 414 14.54117 0.00000 14.54117 0.00000
+ 415 14.54651 0.00000 14.54651 0.00000
+ 416 14.71732 0.00000 14.71732 0.00000
+ 417 14.74878 0.00000 14.74878 0.00000
+ 418 14.85064 0.00000 14.85064 0.00000
+ 419 14.91929 0.00000 14.91929 0.00000
+ 420 14.97449 0.00000 14.97449 0.00000
+ 421 15.04967 0.00000 15.04967 0.00000
+ 422 15.13658 0.00000 15.13658 0.00000
+ 423 15.14909 0.00000 15.14909 0.00000
+ 424 15.22042 0.00000 15.22042 0.00000
+ 425 15.29816 0.00000 15.29816 0.00000
+ 426 15.40206 0.00000 15.40206 0.00000
+ 427 15.44709 0.00000 15.44709 0.00000
+ 428 15.47075 0.00000 15.47075 0.00000
+ 429 15.47200 0.00000 15.47200 0.00000
+ 430 15.53430 0.00000 15.53430 0.00000
+ 431 15.64206 0.00000 15.64206 0.00000
+ 432 15.68160 0.00000 15.68160 0.00000
+ 433 15.76098 0.00000 15.76098 0.00000
+ 434 15.76282 0.00000 15.76282 0.00000
+ 435 15.92793 0.00000 15.92793 0.00000
+ 436 15.93115 0.00000 15.93115 0.00000
+ 437 15.97129 0.00000 15.97129 0.00000
+ 438 16.23466 0.00000 16.23466 0.00000
+ 439 16.27864 0.00000 16.27864 0.00000
+ 440 16.35256 0.00000 16.35256 0.00000
+ 441 16.36756 0.00000 16.36756 0.00000
+ 442 16.37810 0.00000 16.37810 0.00000
+ 443 16.39664 0.00000 16.39664 0.00000
+ 444 16.43715 0.00000 16.43715 0.00000
+ 445 16.44856 0.00000 16.44856 0.00000
+ 446 16.53279 0.00000 16.53279 0.00000
+ 447 16.56893 0.00000 16.56893 0.00000
+ 448 16.58968 0.00000 16.58968 0.00000
+ 449 16.72774 0.00000 16.72774 0.00000
+ 450 16.79272 0.00000 16.79272 0.00000
+ 451 16.82148 0.00000 16.82148 0.00000
+ 452 16.83325 0.00000 16.83325 0.00000
+ 453 16.89577 0.00000 16.89577 0.00000
+ 454 17.02369 0.00000 17.02369 0.00000
+ 455 17.08625 0.00000 17.08625 0.00000
+ 456 17.09215 0.00000 17.09215 0.00000
+ 457 17.09837 0.00000 17.09837 0.00000
+ 458 17.12856 0.00000 17.12856 0.00000
+ 459 17.21238 0.00000 17.21238 0.00000
+ 460 17.23084 0.00000 17.23084 0.00000
+ 461 17.30279 0.00000 17.30279 0.00000
+ 462 17.33159 0.00000 17.33159 0.00000
+ 463 17.39682 0.00000 17.39682 0.00000
+ 464 17.61304 0.00000 17.61304 0.00000
+ 465 17.74260 0.00000 17.74260 0.00000
+
+Fermi level: 8.21569
+
+Gap: 2.419 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.22820 0.04479 -0.08818
+ 1 Mg 0.03073 0.11466 -0.02415
+ 2 Mg -0.13059 0.18198 0.13314
+ 3 Mg 0.14433 -0.24724 0.02056
+ 4 Mg -0.03073 -0.11466 0.02415
+ 5 Mg 0.09065 -0.12112 -0.20051
+ 6 Mg -0.22820 -0.04479 0.08818
+ 7 Mg 0.02211 -0.08941 0.22933
+ 8 Mg 0.18065 0.16698 0.05074
+ 9 Mg -0.14433 0.24724 -0.02056
+ 10 Mg 0.15053 0.19286 0.12305
+ 11 Mg 0.13059 -0.18198 -0.13314
+ 12 Mg 0.05154 -0.03166 -0.08384
+ 13 Mg 0.02227 -0.16365 -0.21844
+ 14 Mg 0.10398 -0.20376 0.12596
+ 15 Mg 0.19062 -0.00840 0.09382
+ 16 Mg -0.20152 0.05908 -0.13029
+ 17 Mg 0.19847 0.02733 -0.14737
+ 18 Mg 0.02952 -0.04516 0.03965
+ 19 Mg 0.01549 0.04324 -0.20760
+ 20 Mg -0.03600 0.08106 -0.04038
+ 21 Mg 0.12531 -0.06879 -0.22959
+ 22 Mg 0.08717 0.05510 0.00727
+ 23 Mg -0.12940 -0.22592 0.01040
+ 24 Mg -0.13369 0.23807 -0.16927
+ 25 Mg 0.23533 0.12975 0.03050
+ 26 Mg 0.06443 -0.09858 -0.02839
+ 27 Mg -0.01549 -0.04324 0.20760
+ 28 Mg -0.02952 0.04516 -0.03965
+ 29 Mg 0.20152 -0.05908 0.13029
+ 30 Mg -0.19062 0.00840 -0.09382
+ 31 Mg -0.10398 0.20376 -0.12596
+ 32 Mg -0.00755 0.27036 -0.09607
+ 33 Mg -0.23533 -0.12975 -0.03050
+ 34 Mg 0.13369 -0.23807 0.16927
+ 35 Mg -0.08717 -0.05510 -0.00727
+ 36 Mg -0.12531 0.06879 0.22959
+ 37 Mg 0.03600 -0.08106 0.04038
+ 38 Mg -0.18065 -0.16698 -0.05074
+ 39 Mg -0.02211 0.08941 -0.22933
+ 40 Mg -0.06443 0.09858 0.02839
+ 41 Mg -0.09065 0.12112 0.20051
+ 42 Mg -0.02227 0.16365 0.21844
+ 43 Mg -0.05154 0.03166 0.08384
+ 44 Mg 0.00755 -0.27036 0.09607
+ 45 Mg -0.15053 -0.19286 -0.12305
+ 46 Mg -0.19847 -0.02733 0.14737
+ 47 Mg 0.12940 0.22592 -0.01040
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.02099 -0.13066 -0.05981
+ 50 O 0.23106 -0.00405 -0.03231
+ 51 O 0.06121 -0.00598 0.04821
+ 52 O -0.17308 0.07851 0.06485
+ 53 O 0.03188 0.00539 -0.01760
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O -0.02868 0.05931 -0.00624
+ 56 O 0.17308 -0.07851 -0.06485
+ 57 O -0.05985 -0.15548 0.09418
+ 58 O 0.00936 0.00158 -0.00517
+ 59 O -0.00000 0.00000 -0.00000
+ 60 O 0.00587 -0.06317 0.01884
+ 61 O -0.23106 0.00405 0.03231
+ 62 O -0.14734 0.12045 0.02020
+ 63 O 0.00000 -0.00000 -0.00000
+ 64 O 0.02099 0.13066 0.05981
+ 65 O 0.04626 0.00782 -0.02554
+ 66 O -0.00587 0.06317 -0.01884
+ 67 O -0.12371 0.23383 -0.15249
+ 68 O -0.09452 -0.05814 -0.11057
+ 69 O -0.06121 0.00598 -0.04821
+ 70 O 0.00200 0.00034 -0.00110
+ 71 O 0.02868 -0.05931 0.00624
+ 72 O -0.02195 -0.02973 -0.04886
+ 73 O 0.02956 0.04716 0.14643
+ 74 O -0.03188 -0.00539 0.01760
+ 75 O 0.00590 0.12811 0.06814
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.12034 -0.12811 0.09713
+ 78 O -0.02956 -0.04716 -0.14643
+ 79 O 0.02195 0.02973 0.04886
+ 80 O -0.00936 -0.00158 0.00517
+ 81 O -0.01083 0.01449 -0.07603
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.14126 0.06698 -0.17323
+ 84 O 0.09452 0.05814 0.11057
+ 85 O 0.12371 -0.23383 0.15249
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O -0.04626 -0.00782 0.02554
+ 88 O -0.14126 -0.06698 0.17323
+ 89 O 0.14734 -0.12045 -0.02020
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O -0.00200 -0.00034 0.00110
+ 92 O 0.12034 0.12811 -0.09713
+ 93 O 0.05985 0.15548 -0.09418
+ 94 O -0.00590 -0.12811 -0.06814
+ 95 O 0.01083 -0.01449 0.07603
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgMO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg O MOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.308244 0.121276 7.802612 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577565 -2.175963 7.116184 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.155112 5.238113 7.794452 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438667 2.915682 7.083183 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858839 0.142339 7.827833 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.710956 0.573136 6.386758 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.589518 -2.154899 7.141405 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.021194 -1.713678 5.700650 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.561449 -1.295304 4.274065 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.001216 5.218811 7.860835 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.608500 5.659612 6.420101 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.717661 2.896380 7.149565 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.858655 3.339063 5.691121 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.845452 3.772092 4.287244 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.445829 0.565568 6.415020 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.845408 0.983879 4.988903 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.728229 1.417972 3.567355 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.165253 -1.719521 5.719465 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578775 -1.304688 4.271772 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.021591 -0.844629 2.858539 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.577792 5.667820 6.404878 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.132197 6.218202 5.259110 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.576691 6.538891 3.558776 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327205 3.337473 5.708960 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.852742 3.524365 4.435210 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.125728 4.027804 2.788736 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016552 1.014152 4.980505 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.459042 1.425664 3.546040 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858676 1.885723 2.132807 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.165680 -0.836936 2.837223 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.592043 -0.402844 1.415676 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.008378 0.015467 -0.010441 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.185571 6.095127 4.998799 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.844453 6.721348 3.615843 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.134017 7.224786 1.969368 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.295417 4.210260 2.845803 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.850922 4.530949 1.145469 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859067 5.081331 -0.000299 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.998900 1.876340 2.130514 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.458644 2.294713 0.703929 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733250 -0.433117 1.424074 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.148406 0.007899 0.017821 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.185625 6.977059 2.117335 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.577380 7.410088 0.713458 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.845506 4.654024 1.405780 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.327225 5.089540 -0.015522 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.584550 2.300556 0.685114 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703872 7.411678 0.695619 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.298470 -0.158164 4.624473 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.417160 7.774385 3.935725 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.377780 4.947191 4.597335 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.142410 2.615568 3.918708 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.849622 -0.143612 4.620152 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.815886 7.648611 3.894967 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.888667 8.133583 2.485871 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.292029 8.564082 1.079743 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.655743 4.949445 4.590760 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.024720 2.676291 3.895204 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.613918 2.974766 2.468854 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.142019 3.489197 1.065573 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.861020 0.739199 1.780105 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.869234 1.161112 0.358939 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.694006 8.072861 2.509375 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.918257 8.681969 0.994949 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.710265 6.391627 8.173173 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.659055 5.801960 1.807244 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014865 6.246015 0.356182 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.534612 3.100540 2.509612 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.020570 3.529826 1.118046 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.582577 1.306418 8.196277 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.287073 0.724648 1.784427 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717156 1.174991 0.356817 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.448076 6.386355 8.192296 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.292324 6.828075 6.747741 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.698155 7.219325 5.286533 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.374468 5.799706 1.813819 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.855002 6.226913 0.419353 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.516794 1.262363 8.061538 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.164636 1.742866 6.770845 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.636982 2.067182 5.409630 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.431783 -0.580077 6.045640 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.920657 6.872130 6.882479 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.423293 7.259954 5.339006 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296140 4.503137 6.048397 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.010626 1.748138 6.751722 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.573304 2.185070 5.324836 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720295 -0.593955 6.047762 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863723 4.522238 5.985226 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:26:03 60.381589 -3.86 +0.0000
+iter: 2 18:26:08 60.381576 -4.94 -3.66 +0.0000
+iter: 3 18:26:12 60.382051c -5.67 -3.68 +0.0000
+iter: 4 18:26:17 60.382105c -5.75 -3.87 -0.0000
+iter: 5 18:26:21 60.382193c -6.30 -4.04c -0.0000
+iter: 6 18:26:26 60.382192c -7.17 -4.55c -0.0000
+iter: 7 18:26:30 60.382199c -7.23 -4.58c -0.0000
+iter: 8 18:26:35 60.382201c -7.44c -4.89c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.518550, -6.097018, -2.806137) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1245.280620
+Potential: +1790.661343
+External: +0.000000
+XC: -495.807172
+Entropy (-ST): -0.000027
+Local: +10.808663
+SIC: +0.000000
+--------------------------
+Free energy: +60.382187
+Extrapolated: +60.382201
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.97135 1.00000 -68.97135 1.00000
+ 1 -67.09499 1.00000 -67.09499 1.00000
+ 2 -67.09498 1.00000 -67.09498 1.00000
+ 3 -67.09240 1.00000 -67.09240 1.00000
+ 4 -67.09230 1.00000 -67.09230 1.00000
+ 5 -67.09215 1.00000 -67.09215 1.00000
+ 6 -67.09146 1.00000 -67.09146 1.00000
+ 7 -66.80252 1.00000 -66.80252 1.00000
+ 8 -66.80137 1.00000 -66.80137 1.00000
+ 9 -66.80005 1.00000 -66.80005 1.00000
+ 10 -66.79971 1.00000 -66.79971 1.00000
+ 11 -66.79349 1.00000 -66.79349 1.00000
+ 12 -66.79245 1.00000 -66.79245 1.00000
+ 13 -66.79230 1.00000 -66.79230 1.00000
+ 14 -66.79180 1.00000 -66.79180 1.00000
+ 15 -66.78985 1.00000 -66.78985 1.00000
+ 16 -66.78947 1.00000 -66.78947 1.00000
+ 17 -66.78947 1.00000 -66.78947 1.00000
+ 18 -66.78924 1.00000 -66.78924 1.00000
+ 19 -66.76028 1.00000 -66.76028 1.00000
+ 20 -66.75951 1.00000 -66.75951 1.00000
+ 21 -66.75816 1.00000 -66.75816 1.00000
+ 22 -66.75799 1.00000 -66.75799 1.00000
+ 23 -66.72165 1.00000 -66.72165 1.00000
+ 24 -66.72045 1.00000 -66.72045 1.00000
+ 25 -66.71922 1.00000 -66.71922 1.00000
+ 26 -66.71848 1.00000 -66.71848 1.00000
+ 27 -66.71012 1.00000 -66.71012 1.00000
+ 28 -66.70980 1.00000 -66.70980 1.00000
+ 29 -66.70927 1.00000 -66.70927 1.00000
+ 30 -66.70922 1.00000 -66.70922 1.00000
+ 31 -66.64928 1.00000 -66.64928 1.00000
+ 32 -66.64884 1.00000 -66.64884 1.00000
+ 33 -66.64835 1.00000 -66.64835 1.00000
+ 34 -66.64835 1.00000 -66.64835 1.00000
+ 35 -66.62867 1.00000 -66.62867 1.00000
+ 36 -66.62846 1.00000 -66.62846 1.00000
+ 37 -66.60343 1.00000 -66.60343 1.00000
+ 38 -66.60320 1.00000 -66.60320 1.00000
+ 39 -66.50715 1.00000 -66.50715 1.00000
+ 40 -66.50671 1.00000 -66.50671 1.00000
+ 41 -66.50621 1.00000 -66.50621 1.00000
+ 42 -66.50619 1.00000 -66.50619 1.00000
+ 43 -66.42736 1.00000 -66.42736 1.00000
+ 44 -66.42719 1.00000 -66.42719 1.00000
+ 45 -66.37375 1.00000 -66.37375 1.00000
+ 46 -66.37296 1.00000 -66.37296 1.00000
+ 47 -66.37185 1.00000 -66.37185 1.00000
+ 48 -66.37148 1.00000 -66.37148 1.00000
+ 49 -35.71890 1.00000 -35.71890 1.00000
+ 50 -35.71753 1.00000 -35.71753 1.00000
+ 51 -35.71687 1.00000 -35.71687 1.00000
+ 52 -33.89938 1.00000 -33.89938 1.00000
+ 53 -33.89368 1.00000 -33.89368 1.00000
+ 54 -33.89263 1.00000 -33.89263 1.00000
+ 55 -33.89166 1.00000 -33.89166 1.00000
+ 56 -33.88831 1.00000 -33.88831 1.00000
+ 57 -33.88788 1.00000 -33.88788 1.00000
+ 58 -33.80897 1.00000 -33.80897 1.00000
+ 59 -33.80769 1.00000 -33.80769 1.00000
+ 60 -33.80636 1.00000 -33.80636 1.00000
+ 61 -33.80603 1.00000 -33.80603 1.00000
+ 62 -33.80335 1.00000 -33.80335 1.00000
+ 63 -33.80322 1.00000 -33.80322 1.00000
+ 64 -33.80282 1.00000 -33.80282 1.00000
+ 65 -33.80171 1.00000 -33.80171 1.00000
+ 66 -33.80153 1.00000 -33.80153 1.00000
+ 67 -33.80051 1.00000 -33.80051 1.00000
+ 68 -33.79894 1.00000 -33.79894 1.00000
+ 69 -33.79782 1.00000 -33.79782 1.00000
+ 70 -33.58482 1.00000 -33.58482 1.00000
+ 71 -33.57185 1.00000 -33.57185 1.00000
+ 72 -33.57071 1.00000 -33.57071 1.00000
+ 73 -33.55912 1.00000 -33.55912 1.00000
+ 74 -33.55626 1.00000 -33.55626 1.00000
+ 75 -33.55485 1.00000 -33.55485 1.00000
+ 76 -33.55354 1.00000 -33.55354 1.00000
+ 77 -33.55345 1.00000 -33.55345 1.00000
+ 78 -33.55317 1.00000 -33.55317 1.00000
+ 79 -33.55090 1.00000 -33.55090 1.00000
+ 80 -33.55025 1.00000 -33.55025 1.00000
+ 81 -33.54997 1.00000 -33.54997 1.00000
+ 82 -33.54732 1.00000 -33.54732 1.00000
+ 83 -33.54431 1.00000 -33.54431 1.00000
+ 84 -33.53412 1.00000 -33.53412 1.00000
+ 85 -33.53262 1.00000 -33.53262 1.00000
+ 86 -33.53117 1.00000 -33.53117 1.00000
+ 87 -33.53086 1.00000 -33.53086 1.00000
+ 88 -33.52992 1.00000 -33.52992 1.00000
+ 89 -33.52741 1.00000 -33.52741 1.00000
+ 90 -33.52536 1.00000 -33.52536 1.00000
+ 91 -33.52484 1.00000 -33.52484 1.00000
+ 92 -33.52430 1.00000 -33.52430 1.00000
+ 93 -33.52366 1.00000 -33.52366 1.00000
+ 94 -33.51899 1.00000 -33.51899 1.00000
+ 95 -33.51762 1.00000 -33.51762 1.00000
+ 96 -33.51686 1.00000 -33.51686 1.00000
+ 97 -33.51667 1.00000 -33.51667 1.00000
+ 98 -33.51612 1.00000 -33.51612 1.00000
+ 99 -33.51476 1.00000 -33.51476 1.00000
+ 100 -33.51432 1.00000 -33.51432 1.00000
+ 101 -33.51276 1.00000 -33.51276 1.00000
+ 102 -33.51102 1.00000 -33.51102 1.00000
+ 103 -33.50867 1.00000 -33.50867 1.00000
+ 104 -33.50865 1.00000 -33.50865 1.00000
+ 105 -33.50667 1.00000 -33.50667 1.00000
+ 106 -33.50666 1.00000 -33.50666 1.00000
+ 107 -33.50408 1.00000 -33.50408 1.00000
+ 108 -33.50229 1.00000 -33.50229 1.00000
+ 109 -33.50168 1.00000 -33.50168 1.00000
+ 110 -33.50066 1.00000 -33.50066 1.00000
+ 111 -33.50015 1.00000 -33.50015 1.00000
+ 112 -33.49996 1.00000 -33.49996 1.00000
+ 113 -33.49707 1.00000 -33.49707 1.00000
+ 114 -33.49356 1.00000 -33.49356 1.00000
+ 115 -33.48928 1.00000 -33.48928 1.00000
+ 116 -33.48381 1.00000 -33.48381 1.00000
+ 117 -33.48308 1.00000 -33.48308 1.00000
+ 118 -33.47425 1.00000 -33.47425 1.00000
+ 119 -33.47213 1.00000 -33.47213 1.00000
+ 120 -33.46915 1.00000 -33.46915 1.00000
+ 121 -33.46854 1.00000 -33.46854 1.00000
+ 122 -33.46759 1.00000 -33.46759 1.00000
+ 123 -33.46309 1.00000 -33.46309 1.00000
+ 124 -33.46246 1.00000 -33.46246 1.00000
+ 125 -33.46217 1.00000 -33.46217 1.00000
+ 126 -33.45900 1.00000 -33.45900 1.00000
+ 127 -33.45606 1.00000 -33.45606 1.00000
+ 128 -33.45144 1.00000 -33.45144 1.00000
+ 129 -33.45025 1.00000 -33.45025 1.00000
+ 130 -33.44933 1.00000 -33.44933 1.00000
+ 131 -33.44814 1.00000 -33.44814 1.00000
+ 132 -33.44221 1.00000 -33.44221 1.00000
+ 133 -33.44045 1.00000 -33.44045 1.00000
+ 134 -33.43845 1.00000 -33.43845 1.00000
+ 135 -33.43745 1.00000 -33.43745 1.00000
+ 136 -33.43563 1.00000 -33.43563 1.00000
+ 137 -33.43400 1.00000 -33.43400 1.00000
+ 138 -33.43128 1.00000 -33.43128 1.00000
+ 139 -33.43015 1.00000 -33.43015 1.00000
+ 140 -33.42949 1.00000 -33.42949 1.00000
+ 141 -33.42884 1.00000 -33.42884 1.00000
+ 142 -33.38734 1.00000 -33.38734 1.00000
+ 143 -33.38680 1.00000 -33.38680 1.00000
+ 144 -33.38669 1.00000 -33.38669 1.00000
+ 145 -33.38579 1.00000 -33.38579 1.00000
+ 146 -33.38535 1.00000 -33.38535 1.00000
+ 147 -33.38524 1.00000 -33.38524 1.00000
+ 148 -33.38388 1.00000 -33.38388 1.00000
+ 149 -33.38332 1.00000 -33.38332 1.00000
+ 150 -33.37605 1.00000 -33.37605 1.00000
+ 151 -33.37582 1.00000 -33.37582 1.00000
+ 152 -33.37533 1.00000 -33.37533 1.00000
+ 153 -33.37518 1.00000 -33.37518 1.00000
+ 154 -33.36751 1.00000 -33.36751 1.00000
+ 155 -33.36683 1.00000 -33.36683 1.00000
+ 156 -33.36543 1.00000 -33.36543 1.00000
+ 157 -33.36513 1.00000 -33.36513 1.00000
+ 158 -33.35613 1.00000 -33.35613 1.00000
+ 159 -33.35542 1.00000 -33.35542 1.00000
+ 160 -33.34291 1.00000 -33.34291 1.00000
+ 161 -33.34217 1.00000 -33.34217 1.00000
+ 162 -33.33948 1.00000 -33.33948 1.00000
+ 163 -33.33936 1.00000 -33.33936 1.00000
+ 164 -33.33066 1.00000 -33.33066 1.00000
+ 165 -33.32996 1.00000 -33.32996 1.00000
+ 166 -33.24848 1.00000 -33.24848 1.00000
+ 167 -33.24781 1.00000 -33.24781 1.00000
+ 168 -33.24604 1.00000 -33.24604 1.00000
+ 169 -33.24544 1.00000 -33.24544 1.00000
+ 170 -33.24280 1.00000 -33.24280 1.00000
+ 171 -33.24234 1.00000 -33.24234 1.00000
+ 172 -33.24179 1.00000 -33.24179 1.00000
+ 173 -33.24173 1.00000 -33.24173 1.00000
+ 174 -33.24148 1.00000 -33.24148 1.00000
+ 175 -33.24116 1.00000 -33.24116 1.00000
+ 176 -33.24085 1.00000 -33.24085 1.00000
+ 177 -33.24064 1.00000 -33.24064 1.00000
+ 178 -33.16280 1.00000 -33.16280 1.00000
+ 179 -33.16277 1.00000 -33.16277 1.00000
+ 180 -33.16269 1.00000 -33.16269 1.00000
+ 181 -33.16250 1.00000 -33.16250 1.00000
+ 182 -33.16226 1.00000 -33.16226 1.00000
+ 183 -33.16172 1.00000 -33.16172 1.00000
+ 184 -33.12395 1.00000 -33.12395 1.00000
+ 185 -33.12229 1.00000 -33.12229 1.00000
+ 186 -33.11190 1.00000 -33.11190 1.00000
+ 187 -33.10916 1.00000 -33.10916 1.00000
+ 188 -33.10900 1.00000 -33.10900 1.00000
+ 189 -33.10794 1.00000 -33.10794 1.00000
+ 190 -33.10715 1.00000 -33.10715 1.00000
+ 191 -33.10702 1.00000 -33.10702 1.00000
+ 192 -33.10623 1.00000 -33.10623 1.00000
+ 193 -33.10615 1.00000 -33.10615 1.00000
+ 194 -33.09577 1.00000 -33.09577 1.00000
+ 195 -33.09550 1.00000 -33.09550 1.00000
+ 196 -14.36374 1.00000 -14.36374 1.00000
+ 197 -13.94147 1.00000 -13.94147 1.00000
+ 198 -13.88531 1.00000 -13.88531 1.00000
+ 199 -13.88417 1.00000 -13.88417 1.00000
+ 200 -13.87804 1.00000 -13.87804 1.00000
+ 201 -13.83813 1.00000 -13.83813 1.00000
+ 202 -13.81402 1.00000 -13.81402 1.00000
+ 203 -13.80030 1.00000 -13.80030 1.00000
+ 204 -13.76682 1.00000 -13.76682 1.00000
+ 205 -13.72544 1.00000 -13.72544 1.00000
+ 206 -13.72015 1.00000 -13.72015 1.00000
+ 207 -13.69763 1.00000 -13.69763 1.00000
+ 208 -13.61517 1.00000 -13.61517 1.00000
+ 209 -13.61388 1.00000 -13.61388 1.00000
+ 210 -13.56991 1.00000 -13.56991 1.00000
+ 211 -13.54572 1.00000 -13.54572 1.00000
+ 212 -13.52440 1.00000 -13.52440 1.00000
+ 213 -13.45795 1.00000 -13.45795 1.00000
+ 214 -13.43063 1.00000 -13.43063 1.00000
+ 215 -13.39438 1.00000 -13.39438 1.00000
+ 216 -13.38441 1.00000 -13.38441 1.00000
+ 217 -13.36268 1.00000 -13.36268 1.00000
+ 218 -13.35382 1.00000 -13.35382 1.00000
+ 219 -13.34386 1.00000 -13.34386 1.00000
+ 220 -13.33935 1.00000 -13.33935 1.00000
+ 221 -13.33701 1.00000 -13.33701 1.00000
+ 222 -13.33347 1.00000 -13.33347 1.00000
+ 223 -13.31685 1.00000 -13.31685 1.00000
+ 224 -13.30299 1.00000 -13.30299 1.00000
+ 225 -13.24777 1.00000 -13.24777 1.00000
+ 226 -13.21787 1.00000 -13.21787 1.00000
+ 227 -13.19841 1.00000 -13.19841 1.00000
+ 228 -13.19031 1.00000 -13.19031 1.00000
+ 229 -13.16711 1.00000 -13.16711 1.00000
+ 230 -13.15288 1.00000 -13.15288 1.00000
+ 231 -13.14631 1.00000 -13.14631 1.00000
+ 232 -13.12191 1.00000 -13.12191 1.00000
+ 233 -13.11522 1.00000 -13.11522 1.00000
+ 234 -13.10623 1.00000 -13.10623 1.00000
+ 235 -13.09784 1.00000 -13.09784 1.00000
+ 236 -13.08728 1.00000 -13.08728 1.00000
+ 237 -13.07663 1.00000 -13.07663 1.00000
+ 238 -13.06915 1.00000 -13.06915 1.00000
+ 239 -13.01884 1.00000 -13.01884 1.00000
+ 240 -12.99162 1.00000 -12.99162 1.00000
+ 241 -12.97722 1.00000 -12.97722 1.00000
+ 242 -12.93492 1.00000 -12.93492 1.00000
+ 243 0.42688 1.00000 0.42688 1.00000
+ 244 0.43523 1.00000 0.43523 1.00000
+ 245 0.43566 1.00000 0.43566 1.00000
+ 246 0.52235 1.00000 0.52235 1.00000
+ 247 0.87650 1.00000 0.87650 1.00000
+ 248 0.90700 1.00000 0.90700 1.00000
+ 249 0.91188 1.00000 0.91188 1.00000
+ 250 0.91557 1.00000 0.91557 1.00000
+ 251 1.25419 1.00000 1.25419 1.00000
+ 252 1.26658 1.00000 1.26658 1.00000
+ 253 1.39323 1.00000 1.39323 1.00000
+ 254 1.39391 1.00000 1.39391 1.00000
+ 255 1.42581 1.00000 1.42581 1.00000
+ 256 1.48171 1.00000 1.48171 1.00000
+ 257 1.48742 1.00000 1.48742 1.00000
+ 258 1.49217 1.00000 1.49217 1.00000
+ 259 1.56370 1.00000 1.56370 1.00000
+ 260 1.59245 1.00000 1.59245 1.00000
+ 261 1.60384 1.00000 1.60384 1.00000
+ 262 1.61166 1.00000 1.61166 1.00000
+ 263 1.61734 1.00000 1.61734 1.00000
+ 264 1.63162 1.00000 1.63162 1.00000
+ 265 1.63798 1.00000 1.63798 1.00000
+ 266 1.64839 1.00000 1.64839 1.00000
+ 267 1.65486 1.00000 1.65486 1.00000
+ 268 1.72131 1.00000 1.72131 1.00000
+ 269 1.75138 1.00000 1.75138 1.00000
+ 270 1.75387 1.00000 1.75387 1.00000
+ 271 1.81088 1.00000 1.81088 1.00000
+ 272 1.81361 1.00000 1.81361 1.00000
+ 273 1.85811 1.00000 1.85811 1.00000
+ 274 1.88531 1.00000 1.88531 1.00000
+ 275 1.90362 1.00000 1.90362 1.00000
+ 276 1.97945 1.00000 1.97945 1.00000
+ 277 2.04573 1.00000 2.04573 1.00000
+ 278 2.07011 1.00000 2.07011 1.00000
+ 279 2.14757 1.00000 2.14757 1.00000
+ 280 2.18255 1.00000 2.18255 1.00000
+ 281 2.21345 1.00000 2.21345 1.00000
+ 282 2.27585 1.00000 2.27585 1.00000
+ 283 2.33649 1.00000 2.33649 1.00000
+ 284 2.37582 1.00000 2.37582 1.00000
+ 285 2.44323 1.00000 2.44323 1.00000
+ 286 2.49293 1.00000 2.49293 1.00000
+ 287 2.51132 1.00000 2.51132 1.00000
+ 288 2.54649 1.00000 2.54649 1.00000
+ 289 2.57100 1.00000 2.57100 1.00000
+ 290 2.61019 1.00000 2.61019 1.00000
+ 291 2.61701 1.00000 2.61701 1.00000
+ 292 2.69757 1.00000 2.69757 1.00000
+ 293 2.71314 1.00000 2.71314 1.00000
+ 294 2.73002 1.00000 2.73002 1.00000
+ 295 2.79525 1.00000 2.79525 1.00000
+ 296 2.84510 1.00000 2.84510 1.00000
+ 297 2.84977 1.00000 2.84977 1.00000
+ 298 2.89466 1.00000 2.89466 1.00000
+ 299 2.95638 1.00000 2.95638 1.00000
+ 300 3.04128 1.00000 3.04128 1.00000
+ 301 3.04135 1.00000 3.04135 1.00000
+ 302 3.14792 1.00000 3.14792 1.00000
+ 303 3.21772 1.00000 3.21772 1.00000
+ 304 3.25639 1.00000 3.25639 1.00000
+ 305 3.38217 1.00000 3.38217 1.00000
+ 306 3.38446 1.00000 3.38446 1.00000
+ 307 3.43709 1.00000 3.43709 1.00000
+ 308 3.43756 1.00000 3.43756 1.00000
+ 309 3.46470 1.00000 3.46470 1.00000
+ 310 3.62604 1.00000 3.62604 1.00000
+ 311 3.63489 1.00000 3.63489 1.00000
+ 312 3.68154 1.00000 3.68154 1.00000
+ 313 3.75930 1.00000 3.75930 1.00000
+ 314 4.03949 1.00000 4.03949 1.00000
+ 315 4.09078 1.00000 4.09078 1.00000
+ 316 4.09141 1.00000 4.09141 1.00000
+ 317 4.10259 1.00000 4.10259 1.00000
+ 318 4.10367 1.00000 4.10367 1.00000
+ 319 4.12690 1.00000 4.12690 1.00000
+ 320 4.14529 1.00000 4.14529 1.00000
+ 321 4.14559 1.00000 4.14559 1.00000
+ 322 4.19395 1.00000 4.19395 1.00000
+ 323 4.20414 1.00000 4.20414 1.00000
+ 324 4.21624 1.00000 4.21624 1.00000
+ 325 4.21638 1.00000 4.21638 1.00000
+ 326 4.24514 1.00000 4.24514 1.00000
+ 327 4.26524 1.00000 4.26524 1.00000
+ 328 4.33427 1.00000 4.33427 1.00000
+ 329 4.36230 1.00000 4.36230 1.00000
+ 330 4.36420 1.00000 4.36420 1.00000
+ 331 4.37545 1.00000 4.37545 1.00000
+ 332 4.38863 1.00000 4.38863 1.00000
+ 333 4.39701 1.00000 4.39701 1.00000
+ 334 4.40378 1.00000 4.40378 1.00000
+ 335 4.40665 1.00000 4.40665 1.00000
+ 336 4.42851 1.00000 4.42851 1.00000
+ 337 4.43278 1.00000 4.43278 1.00000
+ 338 4.43801 1.00000 4.43801 1.00000
+ 339 4.45769 1.00000 4.45769 1.00000
+ 340 4.46046 1.00000 4.46046 1.00000
+ 341 4.48459 1.00000 4.48459 1.00000
+ 342 4.52912 1.00000 4.52912 1.00000
+ 343 4.53378 1.00000 4.53378 1.00000
+ 344 4.55170 1.00000 4.55170 1.00000
+ 345 4.55756 1.00000 4.55756 1.00000
+ 346 4.57810 1.00000 4.57810 1.00000
+ 347 4.58567 1.00000 4.58567 1.00000
+ 348 4.65657 1.00000 4.65657 1.00000
+ 349 4.66807 1.00000 4.66807 1.00000
+ 350 4.67117 1.00000 4.67117 1.00000
+ 351 4.70274 1.00000 4.70274 1.00000
+ 352 4.71590 1.00000 4.71590 1.00000
+ 353 4.73141 1.00000 4.73141 1.00000
+ 354 4.74505 1.00000 4.74505 1.00000
+ 355 4.77470 1.00000 4.77470 1.00000
+ 356 4.77738 1.00000 4.77738 1.00000
+ 357 4.80421 1.00000 4.80421 1.00000
+ 358 4.81394 1.00000 4.81394 1.00000
+ 359 4.81634 1.00000 4.81634 1.00000
+ 360 4.81976 1.00000 4.81976 1.00000
+ 361 4.85528 1.00000 4.85528 1.00000
+ 362 4.87216 1.00000 4.87216 1.00000
+ 363 4.93560 1.00000 4.93560 1.00000
+ 364 4.97268 1.00000 4.97268 1.00000
+ 365 4.97470 1.00000 4.97470 1.00000
+ 366 4.98317 1.00000 4.98317 1.00000
+ 367 4.98853 1.00000 4.98853 1.00000
+ 368 4.99379 1.00000 4.99379 1.00000
+ 369 5.02155 1.00000 5.02155 1.00000
+ 370 5.10227 1.00000 5.10227 1.00000
+ 371 5.11030 1.00000 5.11030 1.00000
+ 372 5.11818 1.00000 5.11818 1.00000
+ 373 5.19910 1.00000 5.19910 1.00000
+ 374 5.20209 1.00000 5.20209 1.00000
+ 375 5.22007 1.00000 5.22007 1.00000
+ 376 5.24074 1.00000 5.24074 1.00000
+ 377 5.29089 1.00000 5.29089 1.00000
+ 378 5.29612 1.00000 5.29612 1.00000
+ 379 5.35697 1.00000 5.35697 1.00000
+ 380 5.45114 1.00000 5.45114 1.00000
+ 381 5.45140 1.00000 5.45140 1.00000
+ 382 5.46091 1.00000 5.46091 1.00000
+ 383 5.50709 1.00000 5.50709 1.00000
+ 384 6.98236 0.99999 6.98236 0.99999
+ 385 9.41929 0.00001 9.41929 0.00001
+ 386 10.50660 0.00000 10.50660 0.00000
+ 387 10.54801 0.00000 10.54801 0.00000
+ 388 10.58338 0.00000 10.58338 0.00000
+ 389 11.78684 0.00000 11.78684 0.00000
+ 390 12.08347 0.00000 12.08347 0.00000
+ 391 12.35889 0.00000 12.35889 0.00000
+ 392 12.38678 0.00000 12.38678 0.00000
+ 393 12.42893 0.00000 12.42893 0.00000
+ 394 12.56309 0.00000 12.56309 0.00000
+ 395 12.68855 0.00000 12.68855 0.00000
+ 396 12.70798 0.00000 12.70798 0.00000
+ 397 12.70952 0.00000 12.70952 0.00000
+ 398 12.90080 0.00000 12.90080 0.00000
+ 399 12.98106 0.00000 12.98106 0.00000
+ 400 12.99627 0.00000 12.99627 0.00000
+ 401 13.27581 0.00000 13.27581 0.00000
+ 402 13.34578 0.00000 13.34578 0.00000
+ 403 13.52578 0.00000 13.52578 0.00000
+ 404 13.68606 0.00000 13.68606 0.00000
+ 405 13.78700 0.00000 13.78700 0.00000
+ 406 14.00726 0.00000 14.00726 0.00000
+ 407 14.02469 0.00000 14.02469 0.00000
+ 408 14.04840 0.00000 14.04840 0.00000
+ 409 14.06856 0.00000 14.06856 0.00000
+ 410 14.10144 0.00000 14.10144 0.00000
+ 411 14.13372 0.00000 14.13372 0.00000
+ 412 14.16429 0.00000 14.16429 0.00000
+ 413 14.47752 0.00000 14.47752 0.00000
+ 414 14.54221 0.00000 14.54221 0.00000
+ 415 14.54251 0.00000 14.54251 0.00000
+ 416 14.71864 0.00000 14.71864 0.00000
+ 417 14.74794 0.00000 14.74794 0.00000
+ 418 14.85216 0.00000 14.85216 0.00000
+ 419 14.91519 0.00000 14.91519 0.00000
+ 420 14.97047 0.00000 14.97047 0.00000
+ 421 15.05329 0.00000 15.05329 0.00000
+ 422 15.13665 0.00000 15.13665 0.00000
+ 423 15.15336 0.00000 15.15336 0.00000
+ 424 15.22354 0.00000 15.22354 0.00000
+ 425 15.29899 0.00000 15.29899 0.00000
+ 426 15.40347 0.00000 15.40347 0.00000
+ 427 15.44455 0.00000 15.44455 0.00000
+ 428 15.47342 0.00000 15.47342 0.00000
+ 429 15.47661 0.00000 15.47661 0.00000
+ 430 15.53869 0.00000 15.53869 0.00000
+ 431 15.63947 0.00000 15.63947 0.00000
+ 432 15.69098 0.00000 15.69098 0.00000
+ 433 15.75479 0.00000 15.75479 0.00000
+ 434 15.75842 0.00000 15.75842 0.00000
+ 435 15.93383 0.00000 15.93383 0.00000
+ 436 15.93404 0.00000 15.93404 0.00000
+ 437 15.97517 0.00000 15.97517 0.00000
+ 438 16.23573 0.00000 16.23573 0.00000
+ 439 16.27939 0.00000 16.27939 0.00000
+ 440 16.35710 0.00000 16.35710 0.00000
+ 441 16.35966 0.00000 16.35966 0.00000
+ 442 16.38925 0.00000 16.38925 0.00000
+ 443 16.39679 0.00000 16.39679 0.00000
+ 444 16.44652 0.00000 16.44652 0.00000
+ 445 16.44903 0.00000 16.44903 0.00000
+ 446 16.54162 0.00000 16.54162 0.00000
+ 447 16.56748 0.00000 16.56748 0.00000
+ 448 16.59629 0.00000 16.59629 0.00000
+ 449 16.72744 0.00000 16.72744 0.00000
+ 450 16.79856 0.00000 16.79856 0.00000
+ 451 16.82877 0.00000 16.82877 0.00000
+ 452 16.83424 0.00000 16.83424 0.00000
+ 453 16.90366 0.00000 16.90366 0.00000
+ 454 17.00058 0.00000 17.00058 0.00000
+ 455 17.05613 0.00000 17.05613 0.00000
+ 456 17.09472 0.00000 17.09472 0.00000
+ 457 17.09693 0.00000 17.09693 0.00000
+ 458 17.12427 0.00000 17.12427 0.00000
+ 459 17.21251 0.00000 17.21251 0.00000
+ 460 17.23258 0.00000 17.23258 0.00000
+ 461 17.26586 0.00000 17.26586 0.00000
+ 462 17.33667 0.00000 17.33667 0.00000
+ 463 17.40040 0.00000 17.40040 0.00000
+ 464 17.59291 0.00000 17.59291 0.00000
+ 465 17.67284 0.00000 17.67284 0.00000
+
+Fermi level: 8.20083
+
+Gap: 2.437 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.19624 0.05051 -0.07069
+ 1 Mg 0.02301 0.07451 -0.01896
+ 2 Mg -0.11635 0.14358 0.08646
+ 3 Mg 0.12543 -0.17778 -0.00112
+ 4 Mg -0.02301 -0.07451 0.01896
+ 5 Mg 0.09710 -0.08230 -0.19389
+ 6 Mg -0.19624 -0.05051 0.07069
+ 7 Mg 0.02530 -0.08774 0.18884
+ 8 Mg 0.18824 0.13053 0.03636
+ 9 Mg -0.12543 0.17778 0.00112
+ 10 Mg 0.10549 0.13392 0.11371
+ 11 Mg 0.11635 -0.14358 -0.08646
+ 12 Mg 0.03916 -0.02150 -0.05547
+ 13 Mg -0.00746 -0.11735 -0.16782
+ 14 Mg 0.10333 -0.19081 0.12875
+ 15 Mg 0.17193 -0.01290 0.07438
+ 16 Mg -0.16597 0.06396 -0.11119
+ 17 Mg 0.16946 0.01131 -0.13119
+ 18 Mg 0.02107 -0.03057 0.02881
+ 19 Mg 0.02110 0.04553 -0.18094
+ 20 Mg -0.02135 0.05687 -0.02126
+ 21 Mg 0.06931 -0.03195 -0.11886
+ 22 Mg 0.06006 0.03827 0.00070
+ 23 Mg -0.09336 -0.17902 0.02931
+ 24 Mg -0.06836 0.12601 -0.08524
+ 25 Mg 0.12498 0.06479 0.01160
+ 26 Mg 0.04610 -0.06283 -0.01919
+ 27 Mg -0.02110 -0.04553 0.18094
+ 28 Mg -0.02107 0.03057 -0.02881
+ 29 Mg 0.16597 -0.06396 0.11119
+ 30 Mg -0.17193 0.01290 -0.07438
+ 31 Mg -0.10333 0.19081 -0.12875
+ 32 Mg 0.01856 0.20212 -0.07838
+ 33 Mg -0.12498 -0.06479 -0.01160
+ 34 Mg 0.06836 -0.12601 0.08524
+ 35 Mg -0.06006 -0.03827 -0.00070
+ 36 Mg -0.06931 0.03195 0.11886
+ 37 Mg 0.02135 -0.05687 0.02126
+ 38 Mg -0.18824 -0.13053 -0.03636
+ 39 Mg -0.02530 0.08774 -0.18884
+ 40 Mg -0.04610 0.06283 0.01919
+ 41 Mg -0.09710 0.08230 0.19389
+ 42 Mg 0.00746 0.11735 0.16782
+ 43 Mg -0.03916 0.02150 0.05547
+ 44 Mg -0.01856 -0.20212 0.07838
+ 45 Mg -0.10549 -0.13392 -0.11371
+ 46 Mg -0.16946 -0.01131 0.13119
+ 47 Mg 0.09336 0.17902 -0.02931
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O -0.01039 -0.13832 -0.05028
+ 50 O 0.17382 -0.01699 -0.03549
+ 51 O 0.04106 -0.00043 0.03732
+ 52 O -0.16890 0.05280 0.04943
+ 53 O 0.05466 0.00924 -0.03017
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O -0.01720 0.05622 -0.00145
+ 56 O 0.16890 -0.05280 -0.04943
+ 57 O -0.07074 -0.12355 0.10247
+ 58 O 0.02915 0.00493 -0.01609
+ 59 O -0.00000 0.00000 0.00000
+ 60 O 0.00685 -0.05797 0.00717
+ 61 O -0.17382 0.01699 0.03549
+ 62 O -0.15155 0.08598 0.02024
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.01039 0.13832 0.05028
+ 65 O 0.02632 0.00445 -0.01453
+ 66 O -0.00685 0.05797 -0.00717
+ 67 O -0.08780 0.17655 -0.10498
+ 68 O -0.09510 -0.02819 -0.10998
+ 69 O -0.04106 0.00043 -0.03732
+ 70 O -0.00117 -0.00020 0.00065
+ 71 O 0.01720 -0.05622 0.00145
+ 72 O -0.01821 -0.03413 -0.04344
+ 73 O 0.03638 0.01826 0.14240
+ 74 O -0.05466 -0.00924 0.03017
+ 75 O 0.00137 0.13680 0.05526
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.11199 -0.10028 0.10564
+ 78 O -0.03638 -0.01826 -0.14240
+ 79 O 0.01821 0.03413 0.04344
+ 80 O -0.02915 -0.00493 0.01609
+ 81 O -0.01048 0.00560 -0.05420
+ 82 O 0.00000 0.00000 0.00000
+ 83 O 0.11199 0.06530 -0.12229
+ 84 O 0.09510 0.02819 0.10998
+ 85 O 0.08780 -0.17655 0.10498
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O -0.02632 -0.00445 0.01453
+ 88 O -0.11199 -0.06530 0.12229
+ 89 O 0.15155 -0.08598 -0.02024
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O 0.00117 0.00020 -0.00065
+ 92 O 0.11199 0.10028 -0.10564
+ 93 O 0.07074 0.12355 -0.10247
+ 94 O -0.00137 -0.13680 -0.05526
+ 95 O 0.01048 -0.00560 0.05420
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg O MOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296514 0.123365 7.797200 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576020 -2.170785 7.114914 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.162563 5.247303 7.798400 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.430631 2.905029 7.081810 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857295 0.137162 7.829104 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.703409 0.566953 6.371548 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.577789 -2.156988 7.146817 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.020505 -1.717905 5.712775 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.546648 -1.285343 4.276938 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.006819 5.229464 7.862208 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.602988 5.667595 6.427922 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.725113 2.887189 7.145617 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854360 3.339391 5.684984 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.843756 3.764753 4.277316 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.453774 0.550939 6.424933 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.855580 0.981454 4.993659 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.738997 1.420495 3.560795 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.176129 -1.717788 5.712397 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580233 -1.309629 4.272901 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.021057 -0.840394 2.847873 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.574783 5.671577 6.400578 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.127556 6.216511 5.251551 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.569378 6.540526 3.558505 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.322541 3.326235 5.711701 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.848398 3.532212 4.429744 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.117577 4.031656 2.789233 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019689 1.009766 4.979191 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.458508 1.421429 3.556706 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857217 1.890664 2.131677 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.176448 -0.839460 2.843784 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.581870 -0.400419 1.410920 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.016324 0.030097 -0.020354 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.188025 6.107553 4.994381 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.836302 6.717495 3.615346 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.129673 7.216939 1.974835 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.288104 4.208626 2.846074 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.846281 4.532640 1.153028 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.856058 5.077575 0.004001 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.984099 1.866379 2.127641 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.457955 2.298940 0.691804 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730113 -0.428731 1.425388 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140860 0.014083 0.033031 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.187321 6.984398 2.127263 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.573085 7.409761 0.719595 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.843052 4.641599 1.410198 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.321713 5.081556 -0.023343 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.573674 2.298823 0.692182 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.708536 7.422916 0.692878 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.298600 -0.168137 4.621069 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.442523 7.781854 3.935813 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.379335 4.947271 4.599550 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.130109 2.618558 3.922774 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.846152 -0.143026 4.618236 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.816069 7.651670 3.894430 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.900968 8.130593 2.481805 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.287480 8.555683 1.087831 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.652139 4.950054 4.588770 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.025849 2.673393 3.895219 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.588554 2.967297 2.468766 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.130917 3.494951 1.066125 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.861149 0.749172 1.783510 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.870607 1.161345 0.358181 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.692876 8.075759 2.509360 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.930960 8.706678 0.979504 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.702761 6.390116 8.165588 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.660610 5.801881 1.805029 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014782 6.246001 0.356227 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.534794 3.097482 2.510149 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.019727 3.528290 1.116047 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.584723 1.307023 8.206820 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.283602 0.724061 1.786343 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717511 1.185045 0.359954 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.456836 6.379805 8.199857 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290178 6.827470 6.737197 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.698999 7.220861 5.288532 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.370865 5.799097 1.815809 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.853966 6.226921 0.416851 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.502292 1.261632 8.039442 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.172140 1.744376 6.778430 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.649685 2.042473 5.425075 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.433156 -0.580309 6.046398 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.935159 6.872860 6.904575 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.412192 7.254201 5.338454 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296057 4.503151 6.048352 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.019385 1.754688 6.744161 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.568755 2.193469 5.316748 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.719939 -0.604010 6.044625 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.864759 4.522230 5.987728 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:26:43 60.280994 -2.59 -0.0000
+iter: 2 18:26:48 60.279175 -3.64 -3.08 -0.0000
+iter: 3 18:26:52 60.283668c -4.55 -3.10 -0.0000
+iter: 4 18:26:57 60.285659c -4.51 -3.23 -0.0000
+iter: 5 18:27:01 60.286642c -5.19 -3.46 +0.0000
+iter: 6 18:27:06 60.286653c -5.95 -3.99 +0.0000
+iter: 7 18:27:10 60.286715c -6.07 -4.08c +0.0000
+iter: 8 18:27:15 60.286726c -6.64 -4.38c +0.0000
+iter: 9 18:27:20 60.286728c -7.74c -4.45c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.493124, -7.337649, -3.139943) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1246.364008
+Potential: +1791.654605
+External: +0.000000
+XC: -495.593148
+Entropy (-ST): -0.000026
+Local: +10.589291
+SIC: +0.000000
+--------------------------
+Free energy: +60.286715
+Extrapolated: +60.286728
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.99702 1.00000 -68.99702 1.00000
+ 1 -67.16743 1.00000 -67.16743 1.00000
+ 2 -67.16724 1.00000 -67.16724 1.00000
+ 3 -67.15957 1.00000 -67.15957 1.00000
+ 4 -67.15957 1.00000 -67.15957 1.00000
+ 5 -67.15930 1.00000 -67.15930 1.00000
+ 6 -67.15862 1.00000 -67.15862 1.00000
+ 7 -66.75117 1.00000 -66.75117 1.00000
+ 8 -66.75002 1.00000 -66.75002 1.00000
+ 9 -66.74914 1.00000 -66.74914 1.00000
+ 10 -66.74874 1.00000 -66.74874 1.00000
+ 11 -66.74841 1.00000 -66.74841 1.00000
+ 12 -66.74729 1.00000 -66.74729 1.00000
+ 13 -66.74619 1.00000 -66.74619 1.00000
+ 14 -66.74572 1.00000 -66.74572 1.00000
+ 15 -66.73981 1.00000 -66.73981 1.00000
+ 16 -66.73851 1.00000 -66.73851 1.00000
+ 17 -66.73756 1.00000 -66.73756 1.00000
+ 18 -66.73730 1.00000 -66.73730 1.00000
+ 19 -66.73723 1.00000 -66.73723 1.00000
+ 20 -66.73667 1.00000 -66.73667 1.00000
+ 21 -66.73649 1.00000 -66.73649 1.00000
+ 22 -66.73619 1.00000 -66.73619 1.00000
+ 23 -66.73582 1.00000 -66.73582 1.00000
+ 24 -66.73555 1.00000 -66.73555 1.00000
+ 25 -66.73476 1.00000 -66.73476 1.00000
+ 26 -66.73441 1.00000 -66.73441 1.00000
+ 27 -66.72435 1.00000 -66.72435 1.00000
+ 28 -66.72408 1.00000 -66.72408 1.00000
+ 29 -66.72351 1.00000 -66.72351 1.00000
+ 30 -66.72350 1.00000 -66.72350 1.00000
+ 31 -66.61387 1.00000 -66.61387 1.00000
+ 32 -66.61341 1.00000 -66.61341 1.00000
+ 33 -66.61294 1.00000 -66.61294 1.00000
+ 34 -66.61293 1.00000 -66.61293 1.00000
+ 35 -66.59460 1.00000 -66.59460 1.00000
+ 36 -66.59439 1.00000 -66.59439 1.00000
+ 37 -66.59084 1.00000 -66.59084 1.00000
+ 38 -66.59056 1.00000 -66.59056 1.00000
+ 39 -66.57679 1.00000 -66.57679 1.00000
+ 40 -66.57642 1.00000 -66.57642 1.00000
+ 41 -66.57591 1.00000 -66.57591 1.00000
+ 42 -66.57589 1.00000 -66.57589 1.00000
+ 43 -66.43876 1.00000 -66.43876 1.00000
+ 44 -66.43864 1.00000 -66.43864 1.00000
+ 45 -66.41364 1.00000 -66.41364 1.00000
+ 46 -66.41287 1.00000 -66.41287 1.00000
+ 47 -66.41143 1.00000 -66.41143 1.00000
+ 48 -66.41106 1.00000 -66.41106 1.00000
+ 49 -35.74611 1.00000 -35.74611 1.00000
+ 50 -35.74333 1.00000 -35.74333 1.00000
+ 51 -35.74302 1.00000 -35.74302 1.00000
+ 52 -33.97229 1.00000 -33.97229 1.00000
+ 53 -33.96554 1.00000 -33.96554 1.00000
+ 54 -33.96268 1.00000 -33.96268 1.00000
+ 55 -33.95989 1.00000 -33.95989 1.00000
+ 56 -33.95605 1.00000 -33.95605 1.00000
+ 57 -33.95565 1.00000 -33.95565 1.00000
+ 58 -33.87799 1.00000 -33.87799 1.00000
+ 59 -33.87620 1.00000 -33.87620 1.00000
+ 60 -33.87562 1.00000 -33.87562 1.00000
+ 61 -33.87272 1.00000 -33.87272 1.00000
+ 62 -33.87134 1.00000 -33.87134 1.00000
+ 63 -33.86826 1.00000 -33.86826 1.00000
+ 64 -33.86783 1.00000 -33.86783 1.00000
+ 65 -33.86673 1.00000 -33.86673 1.00000
+ 66 -33.86657 1.00000 -33.86657 1.00000
+ 67 -33.86651 1.00000 -33.86651 1.00000
+ 68 -33.86542 1.00000 -33.86542 1.00000
+ 69 -33.86270 1.00000 -33.86270 1.00000
+ 70 -33.53245 1.00000 -33.53245 1.00000
+ 71 -33.51997 1.00000 -33.51997 1.00000
+ 72 -33.51896 1.00000 -33.51896 1.00000
+ 73 -33.51832 1.00000 -33.51832 1.00000
+ 74 -33.51455 1.00000 -33.51455 1.00000
+ 75 -33.51332 1.00000 -33.51332 1.00000
+ 76 -33.51229 1.00000 -33.51229 1.00000
+ 77 -33.50972 1.00000 -33.50972 1.00000
+ 78 -33.50931 1.00000 -33.50931 1.00000
+ 79 -33.50684 1.00000 -33.50684 1.00000
+ 80 -33.50565 1.00000 -33.50565 1.00000
+ 81 -33.50127 1.00000 -33.50127 1.00000
+ 82 -33.50020 1.00000 -33.50020 1.00000
+ 83 -33.49987 1.00000 -33.49987 1.00000
+ 84 -33.49975 1.00000 -33.49975 1.00000
+ 85 -33.49908 1.00000 -33.49908 1.00000
+ 86 -33.49804 1.00000 -33.49804 1.00000
+ 87 -33.49754 1.00000 -33.49754 1.00000
+ 88 -33.49488 1.00000 -33.49488 1.00000
+ 89 -33.49461 1.00000 -33.49461 1.00000
+ 90 -33.49334 1.00000 -33.49334 1.00000
+ 91 -33.49249 1.00000 -33.49249 1.00000
+ 92 -33.48940 1.00000 -33.48940 1.00000
+ 93 -33.48819 1.00000 -33.48819 1.00000
+ 94 -33.48663 1.00000 -33.48663 1.00000
+ 95 -33.48642 1.00000 -33.48642 1.00000
+ 96 -33.48616 1.00000 -33.48616 1.00000
+ 97 -33.48177 1.00000 -33.48177 1.00000
+ 98 -33.48177 1.00000 -33.48177 1.00000
+ 99 -33.48120 1.00000 -33.48120 1.00000
+ 100 -33.48048 1.00000 -33.48048 1.00000
+ 101 -33.47982 1.00000 -33.47982 1.00000
+ 102 -33.47942 1.00000 -33.47942 1.00000
+ 103 -33.47879 1.00000 -33.47879 1.00000
+ 104 -33.47737 1.00000 -33.47737 1.00000
+ 105 -33.47699 1.00000 -33.47699 1.00000
+ 106 -33.47697 1.00000 -33.47697 1.00000
+ 107 -33.47513 1.00000 -33.47513 1.00000
+ 108 -33.47382 1.00000 -33.47382 1.00000
+ 109 -33.47349 1.00000 -33.47349 1.00000
+ 110 -33.47051 1.00000 -33.47051 1.00000
+ 111 -33.47044 1.00000 -33.47044 1.00000
+ 112 -33.47028 1.00000 -33.47028 1.00000
+ 113 -33.46848 1.00000 -33.46848 1.00000
+ 114 -33.46729 1.00000 -33.46729 1.00000
+ 115 -33.46684 1.00000 -33.46684 1.00000
+ 116 -33.46549 1.00000 -33.46549 1.00000
+ 117 -33.46438 1.00000 -33.46438 1.00000
+ 118 -33.46349 1.00000 -33.46349 1.00000
+ 119 -33.46244 1.00000 -33.46244 1.00000
+ 120 -33.46201 1.00000 -33.46201 1.00000
+ 121 -33.46184 1.00000 -33.46184 1.00000
+ 122 -33.45916 1.00000 -33.45916 1.00000
+ 123 -33.45877 1.00000 -33.45877 1.00000
+ 124 -33.45466 1.00000 -33.45466 1.00000
+ 125 -33.45351 1.00000 -33.45351 1.00000
+ 126 -33.45342 1.00000 -33.45342 1.00000
+ 127 -33.45226 1.00000 -33.45226 1.00000
+ 128 -33.45191 1.00000 -33.45191 1.00000
+ 129 -33.45124 1.00000 -33.45124 1.00000
+ 130 -33.45011 1.00000 -33.45011 1.00000
+ 131 -33.44901 1.00000 -33.44901 1.00000
+ 132 -33.44808 1.00000 -33.44808 1.00000
+ 133 -33.44728 1.00000 -33.44728 1.00000
+ 134 -33.44675 1.00000 -33.44675 1.00000
+ 135 -33.44579 1.00000 -33.44579 1.00000
+ 136 -33.44412 1.00000 -33.44412 1.00000
+ 137 -33.44344 1.00000 -33.44344 1.00000
+ 138 -33.43972 1.00000 -33.43972 1.00000
+ 139 -33.43949 1.00000 -33.43949 1.00000
+ 140 -33.43680 1.00000 -33.43680 1.00000
+ 141 -33.43649 1.00000 -33.43649 1.00000
+ 142 -33.35267 1.00000 -33.35267 1.00000
+ 143 -33.35168 1.00000 -33.35168 1.00000
+ 144 -33.35163 1.00000 -33.35163 1.00000
+ 145 -33.35111 1.00000 -33.35111 1.00000
+ 146 -33.34996 1.00000 -33.34996 1.00000
+ 147 -33.34939 1.00000 -33.34939 1.00000
+ 148 -33.34777 1.00000 -33.34777 1.00000
+ 149 -33.34748 1.00000 -33.34748 1.00000
+ 150 -33.34230 1.00000 -33.34230 1.00000
+ 151 -33.34181 1.00000 -33.34181 1.00000
+ 152 -33.34128 1.00000 -33.34128 1.00000
+ 153 -33.34125 1.00000 -33.34125 1.00000
+ 154 -33.33420 1.00000 -33.33420 1.00000
+ 155 -33.33340 1.00000 -33.33340 1.00000
+ 156 -33.33043 1.00000 -33.33043 1.00000
+ 157 -33.33041 1.00000 -33.33041 1.00000
+ 158 -33.33014 1.00000 -33.33014 1.00000
+ 159 -33.32988 1.00000 -33.32988 1.00000
+ 160 -33.32724 1.00000 -33.32724 1.00000
+ 161 -33.32718 1.00000 -33.32718 1.00000
+ 162 -33.32393 1.00000 -33.32393 1.00000
+ 163 -33.32305 1.00000 -33.32305 1.00000
+ 164 -33.31970 1.00000 -33.31970 1.00000
+ 165 -33.31902 1.00000 -33.31902 1.00000
+ 166 -33.31546 1.00000 -33.31546 1.00000
+ 167 -33.31429 1.00000 -33.31429 1.00000
+ 168 -33.31369 1.00000 -33.31369 1.00000
+ 169 -33.31368 1.00000 -33.31368 1.00000
+ 170 -33.31067 1.00000 -33.31067 1.00000
+ 171 -33.31043 1.00000 -33.31043 1.00000
+ 172 -33.30964 1.00000 -33.30964 1.00000
+ 173 -33.30958 1.00000 -33.30958 1.00000
+ 174 -33.30945 1.00000 -33.30945 1.00000
+ 175 -33.30934 1.00000 -33.30934 1.00000
+ 176 -33.30896 1.00000 -33.30896 1.00000
+ 177 -33.30886 1.00000 -33.30886 1.00000
+ 178 -33.17754 1.00000 -33.17754 1.00000
+ 179 -33.17732 1.00000 -33.17732 1.00000
+ 180 -33.17378 1.00000 -33.17378 1.00000
+ 181 -33.17324 1.00000 -33.17324 1.00000
+ 182 -33.17239 1.00000 -33.17239 1.00000
+ 183 -33.17176 1.00000 -33.17176 1.00000
+ 184 -33.16475 1.00000 -33.16475 1.00000
+ 185 -33.16312 1.00000 -33.16312 1.00000
+ 186 -33.15144 1.00000 -33.15144 1.00000
+ 187 -33.14974 1.00000 -33.14974 1.00000
+ 188 -33.14924 1.00000 -33.14924 1.00000
+ 189 -33.14898 1.00000 -33.14898 1.00000
+ 190 -33.14705 1.00000 -33.14705 1.00000
+ 191 -33.14623 1.00000 -33.14623 1.00000
+ 192 -33.14544 1.00000 -33.14544 1.00000
+ 193 -33.14426 1.00000 -33.14426 1.00000
+ 194 -33.13499 1.00000 -33.13499 1.00000
+ 195 -33.13481 1.00000 -33.13481 1.00000
+ 196 -14.35609 1.00000 -14.35609 1.00000
+ 197 -13.94696 1.00000 -13.94696 1.00000
+ 198 -13.87406 1.00000 -13.87406 1.00000
+ 199 -13.87251 1.00000 -13.87251 1.00000
+ 200 -13.85695 1.00000 -13.85695 1.00000
+ 201 -13.84205 1.00000 -13.84205 1.00000
+ 202 -13.82210 1.00000 -13.82210 1.00000
+ 203 -13.76142 1.00000 -13.76142 1.00000
+ 204 -13.75075 1.00000 -13.75075 1.00000
+ 205 -13.71901 1.00000 -13.71901 1.00000
+ 206 -13.70020 1.00000 -13.70020 1.00000
+ 207 -13.69152 1.00000 -13.69152 1.00000
+ 208 -13.63120 1.00000 -13.63120 1.00000
+ 209 -13.60724 1.00000 -13.60724 1.00000
+ 210 -13.57094 1.00000 -13.57094 1.00000
+ 211 -13.51823 1.00000 -13.51823 1.00000
+ 212 -13.50949 1.00000 -13.50949 1.00000
+ 213 -13.43927 1.00000 -13.43927 1.00000
+ 214 -13.42563 1.00000 -13.42563 1.00000
+ 215 -13.39484 1.00000 -13.39484 1.00000
+ 216 -13.37619 1.00000 -13.37619 1.00000
+ 217 -13.35808 1.00000 -13.35808 1.00000
+ 218 -13.35376 1.00000 -13.35376 1.00000
+ 219 -13.33823 1.00000 -13.33823 1.00000
+ 220 -13.31635 1.00000 -13.31635 1.00000
+ 221 -13.30949 1.00000 -13.30949 1.00000
+ 222 -13.29431 1.00000 -13.29431 1.00000
+ 223 -13.28813 1.00000 -13.28813 1.00000
+ 224 -13.28330 1.00000 -13.28330 1.00000
+ 225 -13.24222 1.00000 -13.24222 1.00000
+ 226 -13.20889 1.00000 -13.20889 1.00000
+ 227 -13.19222 1.00000 -13.19222 1.00000
+ 228 -13.17678 1.00000 -13.17678 1.00000
+ 229 -13.17213 1.00000 -13.17213 1.00000
+ 230 -13.15554 1.00000 -13.15554 1.00000
+ 231 -13.14065 1.00000 -13.14065 1.00000
+ 232 -13.12823 1.00000 -13.12823 1.00000
+ 233 -13.11372 1.00000 -13.11372 1.00000
+ 234 -13.10874 1.00000 -13.10874 1.00000
+ 235 -13.10727 1.00000 -13.10727 1.00000
+ 236 -13.08780 1.00000 -13.08780 1.00000
+ 237 -13.07660 1.00000 -13.07660 1.00000
+ 238 -13.07457 1.00000 -13.07457 1.00000
+ 239 -13.04617 1.00000 -13.04617 1.00000
+ 240 -13.04061 1.00000 -13.04061 1.00000
+ 241 -13.03641 1.00000 -13.03641 1.00000
+ 242 -13.00956 1.00000 -13.00956 1.00000
+ 243 0.43807 1.00000 0.43807 1.00000
+ 244 0.44262 1.00000 0.44262 1.00000
+ 245 0.44282 1.00000 0.44282 1.00000
+ 246 0.52376 1.00000 0.52376 1.00000
+ 247 0.86940 1.00000 0.86940 1.00000
+ 248 0.92326 1.00000 0.92326 1.00000
+ 249 0.92545 1.00000 0.92545 1.00000
+ 250 0.92720 1.00000 0.92720 1.00000
+ 251 1.23821 1.00000 1.23821 1.00000
+ 252 1.25856 1.00000 1.25856 1.00000
+ 253 1.40216 1.00000 1.40216 1.00000
+ 254 1.42633 1.00000 1.42633 1.00000
+ 255 1.42663 1.00000 1.42663 1.00000
+ 256 1.48565 1.00000 1.48565 1.00000
+ 257 1.49026 1.00000 1.49026 1.00000
+ 258 1.49911 1.00000 1.49911 1.00000
+ 259 1.56871 1.00000 1.56871 1.00000
+ 260 1.59214 1.00000 1.59214 1.00000
+ 261 1.60276 1.00000 1.60276 1.00000
+ 262 1.60406 1.00000 1.60406 1.00000
+ 263 1.63603 1.00000 1.63603 1.00000
+ 264 1.64159 1.00000 1.64159 1.00000
+ 265 1.65646 1.00000 1.65646 1.00000
+ 266 1.65673 1.00000 1.65673 1.00000
+ 267 1.69384 1.00000 1.69384 1.00000
+ 268 1.72421 1.00000 1.72421 1.00000
+ 269 1.74958 1.00000 1.74958 1.00000
+ 270 1.75614 1.00000 1.75614 1.00000
+ 271 1.80612 1.00000 1.80612 1.00000
+ 272 1.81944 1.00000 1.81944 1.00000
+ 273 1.85011 1.00000 1.85011 1.00000
+ 274 1.88147 1.00000 1.88147 1.00000
+ 275 1.89139 1.00000 1.89139 1.00000
+ 276 1.98232 1.00000 1.98232 1.00000
+ 277 2.06022 1.00000 2.06022 1.00000
+ 278 2.07972 1.00000 2.07972 1.00000
+ 279 2.15831 1.00000 2.15831 1.00000
+ 280 2.18286 1.00000 2.18286 1.00000
+ 281 2.21816 1.00000 2.21816 1.00000
+ 282 2.27363 1.00000 2.27363 1.00000
+ 283 2.32179 1.00000 2.32179 1.00000
+ 284 2.37633 1.00000 2.37633 1.00000
+ 285 2.42698 1.00000 2.42698 1.00000
+ 286 2.50183 1.00000 2.50183 1.00000
+ 287 2.51975 1.00000 2.51975 1.00000
+ 288 2.53798 1.00000 2.53798 1.00000
+ 289 2.57158 1.00000 2.57158 1.00000
+ 290 2.59123 1.00000 2.59123 1.00000
+ 291 2.61709 1.00000 2.61709 1.00000
+ 292 2.69110 1.00000 2.69110 1.00000
+ 293 2.72032 1.00000 2.72032 1.00000
+ 294 2.74145 1.00000 2.74145 1.00000
+ 295 2.79832 1.00000 2.79832 1.00000
+ 296 2.84300 1.00000 2.84300 1.00000
+ 297 2.84874 1.00000 2.84874 1.00000
+ 298 2.89137 1.00000 2.89137 1.00000
+ 299 2.97009 1.00000 2.97009 1.00000
+ 300 3.03392 1.00000 3.03392 1.00000
+ 301 3.04318 1.00000 3.04318 1.00000
+ 302 3.16201 1.00000 3.16201 1.00000
+ 303 3.23737 1.00000 3.23737 1.00000
+ 304 3.25659 1.00000 3.25659 1.00000
+ 305 3.38064 1.00000 3.38064 1.00000
+ 306 3.38108 1.00000 3.38108 1.00000
+ 307 3.43936 1.00000 3.43936 1.00000
+ 308 3.43952 1.00000 3.43952 1.00000
+ 309 3.49695 1.00000 3.49695 1.00000
+ 310 3.62289 1.00000 3.62289 1.00000
+ 311 3.63216 1.00000 3.63216 1.00000
+ 312 3.68337 1.00000 3.68337 1.00000
+ 313 3.75650 1.00000 3.75650 1.00000
+ 314 4.02663 1.00000 4.02663 1.00000
+ 315 4.08278 1.00000 4.08278 1.00000
+ 316 4.10293 1.00000 4.10293 1.00000
+ 317 4.11192 1.00000 4.11192 1.00000
+ 318 4.11777 1.00000 4.11777 1.00000
+ 319 4.12645 1.00000 4.12645 1.00000
+ 320 4.14727 1.00000 4.14727 1.00000
+ 321 4.14832 1.00000 4.14832 1.00000
+ 322 4.18760 1.00000 4.18760 1.00000
+ 323 4.19685 1.00000 4.19685 1.00000
+ 324 4.23562 1.00000 4.23562 1.00000
+ 325 4.23642 1.00000 4.23642 1.00000
+ 326 4.24235 1.00000 4.24235 1.00000
+ 327 4.26835 1.00000 4.26835 1.00000
+ 328 4.34126 1.00000 4.34126 1.00000
+ 329 4.34803 1.00000 4.34803 1.00000
+ 330 4.36666 1.00000 4.36666 1.00000
+ 331 4.37949 1.00000 4.37949 1.00000
+ 332 4.38388 1.00000 4.38388 1.00000
+ 333 4.40392 1.00000 4.40392 1.00000
+ 334 4.42281 1.00000 4.42281 1.00000
+ 335 4.42476 1.00000 4.42476 1.00000
+ 336 4.42604 1.00000 4.42604 1.00000
+ 337 4.43781 1.00000 4.43781 1.00000
+ 338 4.44038 1.00000 4.44038 1.00000
+ 339 4.45594 1.00000 4.45594 1.00000
+ 340 4.46788 1.00000 4.46788 1.00000
+ 341 4.49451 1.00000 4.49451 1.00000
+ 342 4.52106 1.00000 4.52106 1.00000
+ 343 4.54593 1.00000 4.54593 1.00000
+ 344 4.55477 1.00000 4.55477 1.00000
+ 345 4.56455 1.00000 4.56455 1.00000
+ 346 4.56927 1.00000 4.56927 1.00000
+ 347 4.59434 1.00000 4.59434 1.00000
+ 348 4.65717 1.00000 4.65717 1.00000
+ 349 4.66057 1.00000 4.66057 1.00000
+ 350 4.69275 1.00000 4.69275 1.00000
+ 351 4.69842 1.00000 4.69842 1.00000
+ 352 4.70311 1.00000 4.70311 1.00000
+ 353 4.72361 1.00000 4.72361 1.00000
+ 354 4.75341 1.00000 4.75341 1.00000
+ 355 4.75592 1.00000 4.75592 1.00000
+ 356 4.76111 1.00000 4.76111 1.00000
+ 357 4.78675 1.00000 4.78675 1.00000
+ 358 4.81261 1.00000 4.81261 1.00000
+ 359 4.82246 1.00000 4.82246 1.00000
+ 360 4.83480 1.00000 4.83480 1.00000
+ 361 4.85717 1.00000 4.85717 1.00000
+ 362 4.86237 1.00000 4.86237 1.00000
+ 363 4.92347 1.00000 4.92347 1.00000
+ 364 4.97272 1.00000 4.97272 1.00000
+ 365 4.97563 1.00000 4.97563 1.00000
+ 366 4.98858 1.00000 4.98858 1.00000
+ 367 4.99655 1.00000 4.99655 1.00000
+ 368 4.99761 1.00000 4.99761 1.00000
+ 369 5.01600 1.00000 5.01600 1.00000
+ 370 5.08965 1.00000 5.08965 1.00000
+ 371 5.09971 1.00000 5.09971 1.00000
+ 372 5.11018 1.00000 5.11018 1.00000
+ 373 5.19343 1.00000 5.19343 1.00000
+ 374 5.19530 1.00000 5.19530 1.00000
+ 375 5.23430 1.00000 5.23430 1.00000
+ 376 5.25347 1.00000 5.25347 1.00000
+ 377 5.29335 1.00000 5.29335 1.00000
+ 378 5.29399 1.00000 5.29399 1.00000
+ 379 5.36458 1.00000 5.36458 1.00000
+ 380 5.42922 1.00000 5.42922 1.00000
+ 381 5.43114 1.00000 5.43114 1.00000
+ 382 5.45271 1.00000 5.45271 1.00000
+ 383 5.49373 1.00000 5.49373 1.00000
+ 384 6.95982 1.00000 6.95982 1.00000
+ 385 9.40719 0.00000 9.40719 0.00000
+ 386 10.46299 0.00000 10.46299 0.00000
+ 387 10.53560 0.00000 10.53560 0.00000
+ 388 10.55252 0.00000 10.55252 0.00000
+ 389 11.79169 0.00000 11.79169 0.00000
+ 390 12.07043 0.00000 12.07043 0.00000
+ 391 12.34544 0.00000 12.34544 0.00000
+ 392 12.37675 0.00000 12.37675 0.00000
+ 393 12.42272 0.00000 12.42272 0.00000
+ 394 12.56764 0.00000 12.56764 0.00000
+ 395 12.70115 0.00000 12.70115 0.00000
+ 396 12.71815 0.00000 12.71815 0.00000
+ 397 12.72657 0.00000 12.72657 0.00000
+ 398 12.87147 0.00000 12.87147 0.00000
+ 399 12.97930 0.00000 12.97930 0.00000
+ 400 12.99049 0.00000 12.99049 0.00000
+ 401 13.26870 0.00000 13.26870 0.00000
+ 402 13.33506 0.00000 13.33506 0.00000
+ 403 13.49884 0.00000 13.49884 0.00000
+ 404 13.68886 0.00000 13.68886 0.00000
+ 405 13.78824 0.00000 13.78824 0.00000
+ 406 14.01729 0.00000 14.01729 0.00000
+ 407 14.03999 0.00000 14.03999 0.00000
+ 408 14.04865 0.00000 14.04865 0.00000
+ 409 14.05726 0.00000 14.05726 0.00000
+ 410 14.10418 0.00000 14.10418 0.00000
+ 411 14.11570 0.00000 14.11570 0.00000
+ 412 14.17880 0.00000 14.17880 0.00000
+ 413 14.46111 0.00000 14.46111 0.00000
+ 414 14.50978 0.00000 14.50978 0.00000
+ 415 14.53250 0.00000 14.53250 0.00000
+ 416 14.71859 0.00000 14.71859 0.00000
+ 417 14.74479 0.00000 14.74479 0.00000
+ 418 14.84708 0.00000 14.84708 0.00000
+ 419 14.89952 0.00000 14.89952 0.00000
+ 420 14.94512 0.00000 14.94512 0.00000
+ 421 15.04574 0.00000 15.04574 0.00000
+ 422 15.12510 0.00000 15.12510 0.00000
+ 423 15.14625 0.00000 15.14625 0.00000
+ 424 15.21950 0.00000 15.21950 0.00000
+ 425 15.29716 0.00000 15.29716 0.00000
+ 426 15.39693 0.00000 15.39693 0.00000
+ 427 15.43208 0.00000 15.43208 0.00000
+ 428 15.47545 0.00000 15.47545 0.00000
+ 429 15.48995 0.00000 15.48995 0.00000
+ 430 15.54549 0.00000 15.54549 0.00000
+ 431 15.61590 0.00000 15.61590 0.00000
+ 432 15.71047 0.00000 15.71047 0.00000
+ 433 15.74340 0.00000 15.74340 0.00000
+ 434 15.74505 0.00000 15.74505 0.00000
+ 435 15.93235 0.00000 15.93235 0.00000
+ 436 15.95931 0.00000 15.95931 0.00000
+ 437 15.98081 0.00000 15.98081 0.00000
+ 438 16.23912 0.00000 16.23912 0.00000
+ 439 16.27429 0.00000 16.27429 0.00000
+ 440 16.34773 0.00000 16.34773 0.00000
+ 441 16.36669 0.00000 16.36669 0.00000
+ 442 16.39352 0.00000 16.39352 0.00000
+ 443 16.41263 0.00000 16.41263 0.00000
+ 444 16.45747 0.00000 16.45747 0.00000
+ 445 16.47610 0.00000 16.47610 0.00000
+ 446 16.55821 0.00000 16.55821 0.00000
+ 447 16.56657 0.00000 16.56657 0.00000
+ 448 16.61073 0.00000 16.61073 0.00000
+ 449 16.71648 0.00000 16.71648 0.00000
+ 450 16.81801 0.00000 16.81801 0.00000
+ 451 16.82617 0.00000 16.82617 0.00000
+ 452 16.83579 0.00000 16.83579 0.00000
+ 453 16.91979 0.00000 16.91979 0.00000
+ 454 16.97834 0.00000 16.97834 0.00000
+ 455 17.02511 0.00000 17.02511 0.00000
+ 456 17.10505 0.00000 17.10505 0.00000
+ 457 17.10927 0.00000 17.10927 0.00000
+ 458 17.11287 0.00000 17.11287 0.00000
+ 459 17.20478 0.00000 17.20478 0.00000
+ 460 17.20487 0.00000 17.20487 0.00000
+ 461 17.26226 0.00000 17.26226 0.00000
+ 462 17.35804 0.00000 17.35804 0.00000
+ 463 17.40977 0.00000 17.40977 0.00000
+ 464 17.45452 0.00000 17.45451 0.00000
+ 465 17.63574 0.00000 17.63574 0.00000
+
+Fermi level: 8.18350
+
+Gap: 2.447 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.08114 0.07262 0.00604
+ 1 Mg -0.00567 -0.06792 0.00383
+ 2 Mg -0.05908 0.00361 -0.06562
+ 3 Mg 0.05466 0.06773 -0.06423
+ 4 Mg 0.00567 0.06792 -0.00383
+ 5 Mg 0.11221 0.05675 -0.15071
+ 6 Mg -0.08114 -0.07262 -0.00604
+ 7 Mg 0.04988 -0.08437 0.03143
+ 8 Mg 0.19529 -0.00478 -0.01905
+ 9 Mg -0.05466 -0.06773 0.06423
+ 10 Mg -0.04547 -0.07403 0.06623
+ 11 Mg 0.05908 -0.00361 0.06562
+ 12 Mg 0.00818 0.02812 0.02700
+ 13 Mg -0.09635 0.05006 0.01206
+ 14 Mg 0.08904 -0.13681 0.11941
+ 15 Mg 0.10583 -0.02423 -0.00930
+ 16 Mg -0.02248 0.08900 -0.04656
+ 17 Mg 0.05398 -0.04978 -0.08063
+ 18 Mg -0.01209 0.00756 -0.01958
+ 19 Mg 0.05447 0.05133 -0.07919
+ 20 Mg 0.01912 -0.02932 0.02565
+ 21 Mg -0.05881 0.03857 0.12750
+ 22 Mg -0.01113 -0.02862 -0.02537
+ 23 Mg 0.02571 -0.00925 0.08404
+ 24 Mg 0.08455 -0.12939 0.11355
+ 25 Mg -0.12521 -0.06967 -0.02592
+ 26 Mg -0.02322 0.06304 0.01212
+ 27 Mg -0.05447 -0.05133 0.07919
+ 28 Mg 0.01209 -0.00756 0.01958
+ 29 Mg 0.02248 -0.08900 0.04656
+ 30 Mg -0.10583 0.02423 0.00930
+ 31 Mg -0.08904 0.13681 -0.11941
+ 32 Mg 0.09768 -0.04198 -0.01987
+ 33 Mg 0.12521 0.06967 0.02592
+ 34 Mg -0.08455 0.12939 -0.11355
+ 35 Mg 0.01113 0.02862 0.02537
+ 36 Mg 0.05881 -0.03857 -0.12750
+ 37 Mg -0.01912 0.02932 -0.02565
+ 38 Mg -0.19529 0.00478 0.01905
+ 39 Mg -0.04988 0.08437 -0.03143
+ 40 Mg 0.02322 -0.06304 -0.01212
+ 41 Mg -0.11221 -0.05675 0.15071
+ 42 Mg 0.09635 -0.05006 -0.01206
+ 43 Mg -0.00818 -0.02812 -0.02700
+ 44 Mg -0.09768 0.04198 0.01987
+ 45 Mg 0.04547 0.07403 -0.06623
+ 46 Mg -0.05398 0.04978 0.08063
+ 47 Mg -0.02571 0.00925 -0.08404
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O 0.04883 -0.15605 -0.00747
+ 50 O -0.06697 -0.10306 -0.05235
+ 51 O 0.00487 0.01176 0.01880
+ 52 O -0.16202 -0.05764 0.01464
+ 53 O 0.12769 0.02158 -0.07049
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.00066 0.07362 0.01753
+ 56 O 0.16202 0.05764 -0.01464
+ 57 O -0.09289 -0.00614 0.14425
+ 58 O 0.06547 0.01107 -0.03614
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O 0.00448 -0.07275 -0.02037
+ 61 O 0.06697 0.10306 0.05235
+ 62 O -0.16746 -0.03786 -0.00053
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O -0.04883 0.15605 0.00747
+ 65 O -0.05611 -0.00948 0.03098
+ 66 O -0.00448 0.07275 0.02037
+ 67 O 0.04815 -0.05884 0.06921
+ 68 O -0.10807 0.08369 -0.09153
+ 69 O -0.00487 -0.01176 -0.01880
+ 70 O -0.00851 -0.00144 0.00470
+ 71 O -0.00066 -0.07362 -0.01753
+ 72 O -0.01826 -0.07277 -0.05535
+ 73 O 0.04298 -0.09469 0.12747
+ 74 O -0.12769 -0.02158 0.07049
+ 75 O -0.00896 0.16278 -0.01454
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.10774 0.01204 0.13429
+ 78 O -0.04298 0.09469 -0.12747
+ 79 O 0.01826 0.07277 0.05535
+ 80 O -0.06547 -0.01107 0.03614
+ 81 O -0.01015 -0.01265 -0.01588
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.01627 0.08899 0.09830
+ 84 O 0.10807 -0.08369 0.09153
+ 85 O -0.04815 0.05884 -0.06921
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O 0.05611 0.00948 -0.03098
+ 88 O 0.01627 -0.08899 -0.09830
+ 89 O 0.16746 0.03786 0.00053
+ 90 O -0.00000 -0.00000 0.00000
+ 91 O 0.00851 0.00144 -0.00470
+ 92 O 0.10774 -0.01204 -0.13429
+ 93 O 0.09289 0.00614 -0.14425
+ 94 O 0.00896 -0.16278 0.01454
+ 95 O 0.01015 0.01265 0.01588
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg O MOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.291326 0.125118 7.795401 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575590 -2.170086 7.114557 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.165968 5.250508 7.798653 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.427092 2.902488 7.080272 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856864 0.136463 7.829461 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.699188 0.565750 6.364203 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.572601 -2.158741 7.148616 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.019546 -1.720545 5.717368 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.538760 -1.282094 4.277599 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.010359 5.232005 7.863745 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.601910 5.669160 6.431611 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.728518 2.883985 7.145364 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.852858 3.339849 5.683430 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.841637 3.763013 4.274202 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.457769 0.543967 6.430035 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.860612 0.980175 4.995136 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.742991 1.422622 3.557877 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.180657 -1.717899 5.708832 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580531 -1.311017 4.273016 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.020089 -0.838100 2.843083 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.574132 5.672404 6.399652 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.127526 6.217072 5.252267 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.567224 6.540685 3.558040 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.321441 3.322269 5.713934 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.848839 3.531721 4.430392 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.118012 4.031027 2.788741 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.020378 1.009256 4.978931 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.457540 1.419135 3.561496 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856919 1.892052 2.131563 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.180441 -0.841587 2.846702 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.576839 -0.399139 1.409443 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.020319 0.037068 -0.025456 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.190424 6.111098 4.992640 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.836738 6.718124 3.615838 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.130114 7.217430 1.974186 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.285950 4.208466 2.846539 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.846251 4.532079 1.152312 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.855407 5.076747 0.004927 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.976211 1.863129 2.126980 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.456997 2.301580 0.687211 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.729425 -0.428221 1.425648 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.136638 0.015286 0.040376 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.189440 6.986138 2.130377 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.571583 7.409302 0.721149 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.840654 4.638053 1.411939 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.320635 5.079991 -0.027032 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.569145 2.298934 0.695747 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.709636 7.426882 0.690644 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.299399 -0.173887 4.619831 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.449846 7.782647 3.935014 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.379724 4.947504 4.600477 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.123462 2.618671 3.924385 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.842973 -0.142488 4.616481 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.815969 7.653631 3.894435 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.907615 8.130481 2.480193 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.284524 8.552755 1.092781 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.649721 4.950463 4.587435 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.026392 2.671540 3.894858 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.581231 2.966505 2.469565 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.124598 3.496310 1.066296 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.861948 0.754922 1.784748 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.870166 1.161270 0.358424 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.692333 8.077612 2.509721 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.934418 8.713913 0.975455 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.698582 6.390886 8.161629 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.660999 5.801648 1.804102 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014627 6.245974 0.356313 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.534694 3.095520 2.510144 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.019234 3.526825 1.114707 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.586106 1.305781 8.212321 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.280423 0.723524 1.788098 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717478 1.190925 0.360769 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.461465 6.377786 8.204470 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.288795 6.828712 6.731696 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.699491 7.222326 5.289872 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.368447 5.798688 1.817144 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.853452 6.226667 0.415994 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.497768 1.262843 8.033701 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.176319 1.743607 6.782388 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.653143 2.035238 5.429124 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.432716 -0.580235 6.046155 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.939683 6.871650 6.910316 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.405873 7.252841 5.338283 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295902 4.503177 6.048266 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.024015 1.756707 6.739548 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.565798 2.196396 5.311798 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.719972 -0.609890 6.043810 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.865274 4.522484 5.988585 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:27:28 60.262378 -3.44 +0.0000
+iter: 2 18:27:33 60.261954 -4.51 -3.56 +0.0000
+iter: 3 18:27:37 60.262018c -5.57 -3.56 +0.0000
+iter: 4 18:27:42 60.262623c -5.40 -3.58 +0.0000
+iter: 5 18:27:46 60.262619c -5.95 -4.07c +0.0000
+iter: 6 18:27:51 60.262682c -6.26 -4.23c +0.0000
+iter: 7 18:27:55 60.262671c -7.18 -4.55c +0.0000
+iter: 8 18:28:00 60.262687c -6.99 -4.51c +0.0000
+iter: 9 18:28:04 60.262686c -7.34 -5.00c +0.0000
+iter: 10 18:28:09 60.262687c -7.83c -5.04c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-0.419626, -7.649597, -3.102322) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1246.198380
+Potential: +1791.552832
+External: +0.000000
+XC: -495.598594
+Entropy (-ST): -0.000027
+Local: +10.506842
+SIC: +0.000000
+--------------------------
+Free energy: +60.262673
+Extrapolated: +60.262687
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.98617 1.00000 -68.98617 1.00000
+ 1 -67.17894 1.00000 -67.17894 1.00000
+ 2 -67.17873 1.00000 -67.17873 1.00000
+ 3 -67.16746 1.00000 -67.16746 1.00000
+ 4 -67.16744 1.00000 -67.16744 1.00000
+ 5 -67.16717 1.00000 -67.16717 1.00000
+ 6 -67.16649 1.00000 -67.16649 1.00000
+ 7 -66.74510 1.00000 -66.74510 1.00000
+ 8 -66.74370 1.00000 -66.74370 1.00000
+ 9 -66.74305 1.00000 -66.74305 1.00000
+ 10 -66.74241 1.00000 -66.74241 1.00000
+ 11 -66.74185 1.00000 -66.74185 1.00000
+ 12 -66.74088 1.00000 -66.74088 1.00000
+ 13 -66.73979 1.00000 -66.73979 1.00000
+ 14 -66.73941 1.00000 -66.73941 1.00000
+ 15 -66.73483 1.00000 -66.73483 1.00000
+ 16 -66.73352 1.00000 -66.73352 1.00000
+ 17 -66.73330 1.00000 -66.73330 1.00000
+ 18 -66.73273 1.00000 -66.73273 1.00000
+ 19 -66.73268 1.00000 -66.73268 1.00000
+ 20 -66.73251 1.00000 -66.73251 1.00000
+ 21 -66.73130 1.00000 -66.73130 1.00000
+ 22 -66.73090 1.00000 -66.73090 1.00000
+ 23 -66.72999 1.00000 -66.72999 1.00000
+ 24 -66.72967 1.00000 -66.72967 1.00000
+ 25 -66.72959 1.00000 -66.72959 1.00000
+ 26 -66.72932 1.00000 -66.72932 1.00000
+ 27 -66.72043 1.00000 -66.72043 1.00000
+ 28 -66.72016 1.00000 -66.72016 1.00000
+ 29 -66.71960 1.00000 -66.71960 1.00000
+ 30 -66.71957 1.00000 -66.71957 1.00000
+ 31 -66.60344 1.00000 -66.60344 1.00000
+ 32 -66.60296 1.00000 -66.60296 1.00000
+ 33 -66.60254 1.00000 -66.60254 1.00000
+ 34 -66.60253 1.00000 -66.60253 1.00000
+ 35 -66.60135 1.00000 -66.60135 1.00000
+ 36 -66.60096 1.00000 -66.60096 1.00000
+ 37 -66.60040 1.00000 -66.60040 1.00000
+ 38 -66.60038 1.00000 -66.60038 1.00000
+ 39 -66.58477 1.00000 -66.58477 1.00000
+ 40 -66.58456 1.00000 -66.58456 1.00000
+ 41 -66.57207 1.00000 -66.57207 1.00000
+ 42 -66.57183 1.00000 -66.57183 1.00000
+ 43 -66.45037 1.00000 -66.45037 1.00000
+ 44 -66.45029 1.00000 -66.45029 1.00000
+ 45 -66.43152 1.00000 -66.43152 1.00000
+ 46 -66.43077 1.00000 -66.43077 1.00000
+ 47 -66.42918 1.00000 -66.42918 1.00000
+ 48 -66.42883 1.00000 -66.42883 1.00000
+ 49 -35.73529 1.00000 -35.73529 1.00000
+ 50 -35.73249 1.00000 -35.73249 1.00000
+ 51 -35.73193 1.00000 -35.73193 1.00000
+ 52 -33.98381 1.00000 -33.98381 1.00000
+ 53 -33.97724 1.00000 -33.97724 1.00000
+ 54 -33.97095 1.00000 -33.97095 1.00000
+ 55 -33.96799 1.00000 -33.96799 1.00000
+ 56 -33.96412 1.00000 -33.96412 1.00000
+ 57 -33.96371 1.00000 -33.96371 1.00000
+ 58 -33.88872 1.00000 -33.88872 1.00000
+ 59 -33.88739 1.00000 -33.88739 1.00000
+ 60 -33.88585 1.00000 -33.88585 1.00000
+ 61 -33.88362 1.00000 -33.88362 1.00000
+ 62 -33.87877 1.00000 -33.87877 1.00000
+ 63 -33.87583 1.00000 -33.87583 1.00000
+ 64 -33.87541 1.00000 -33.87541 1.00000
+ 65 -33.87478 1.00000 -33.87478 1.00000
+ 66 -33.87403 1.00000 -33.87403 1.00000
+ 67 -33.87398 1.00000 -33.87398 1.00000
+ 68 -33.87366 1.00000 -33.87366 1.00000
+ 69 -33.87019 1.00000 -33.87019 1.00000
+ 70 -33.52742 1.00000 -33.52742 1.00000
+ 71 -33.51501 1.00000 -33.51501 1.00000
+ 72 -33.51348 1.00000 -33.51348 1.00000
+ 73 -33.51274 1.00000 -33.51274 1.00000
+ 74 -33.51097 1.00000 -33.51097 1.00000
+ 75 -33.50713 1.00000 -33.50713 1.00000
+ 76 -33.50629 1.00000 -33.50629 1.00000
+ 77 -33.50482 1.00000 -33.50482 1.00000
+ 78 -33.50388 1.00000 -33.50388 1.00000
+ 79 -33.50178 1.00000 -33.50178 1.00000
+ 80 -33.49978 1.00000 -33.49978 1.00000
+ 81 -33.49640 1.00000 -33.49640 1.00000
+ 82 -33.49512 1.00000 -33.49512 1.00000
+ 83 -33.49464 1.00000 -33.49464 1.00000
+ 84 -33.49449 1.00000 -33.49449 1.00000
+ 85 -33.49446 1.00000 -33.49446 1.00000
+ 86 -33.49311 1.00000 -33.49311 1.00000
+ 87 -33.49167 1.00000 -33.49167 1.00000
+ 88 -33.48953 1.00000 -33.48953 1.00000
+ 89 -33.48844 1.00000 -33.48844 1.00000
+ 90 -33.48722 1.00000 -33.48722 1.00000
+ 91 -33.48563 1.00000 -33.48563 1.00000
+ 92 -33.48391 1.00000 -33.48391 1.00000
+ 93 -33.48297 1.00000 -33.48297 1.00000
+ 94 -33.48229 1.00000 -33.48229 1.00000
+ 95 -33.48120 1.00000 -33.48120 1.00000
+ 96 -33.48114 1.00000 -33.48114 1.00000
+ 97 -33.47770 1.00000 -33.47770 1.00000
+ 98 -33.47692 1.00000 -33.47692 1.00000
+ 99 -33.47667 1.00000 -33.47667 1.00000
+ 100 -33.47569 1.00000 -33.47569 1.00000
+ 101 -33.47548 1.00000 -33.47548 1.00000
+ 102 -33.47497 1.00000 -33.47497 1.00000
+ 103 -33.47343 1.00000 -33.47343 1.00000
+ 104 -33.47299 1.00000 -33.47299 1.00000
+ 105 -33.47245 1.00000 -33.47245 1.00000
+ 106 -33.47172 1.00000 -33.47172 1.00000
+ 107 -33.47069 1.00000 -33.47069 1.00000
+ 108 -33.46841 1.00000 -33.46841 1.00000
+ 109 -33.46765 1.00000 -33.46765 1.00000
+ 110 -33.46598 1.00000 -33.46598 1.00000
+ 111 -33.46518 1.00000 -33.46518 1.00000
+ 112 -33.46467 1.00000 -33.46467 1.00000
+ 113 -33.46258 1.00000 -33.46258 1.00000
+ 114 -33.46256 1.00000 -33.46256 1.00000
+ 115 -33.46234 1.00000 -33.46234 1.00000
+ 116 -33.46087 1.00000 -33.46087 1.00000
+ 117 -33.45928 1.00000 -33.45928 1.00000
+ 118 -33.45839 1.00000 -33.45839 1.00000
+ 119 -33.45815 1.00000 -33.45815 1.00000
+ 120 -33.45734 1.00000 -33.45734 1.00000
+ 121 -33.45726 1.00000 -33.45726 1.00000
+ 122 -33.45469 1.00000 -33.45469 1.00000
+ 123 -33.45419 1.00000 -33.45419 1.00000
+ 124 -33.44951 1.00000 -33.44951 1.00000
+ 125 -33.44789 1.00000 -33.44789 1.00000
+ 126 -33.44741 1.00000 -33.44741 1.00000
+ 127 -33.44696 1.00000 -33.44696 1.00000
+ 128 -33.44634 1.00000 -33.44634 1.00000
+ 129 -33.44533 1.00000 -33.44533 1.00000
+ 130 -33.44524 1.00000 -33.44524 1.00000
+ 131 -33.44420 1.00000 -33.44420 1.00000
+ 132 -33.44266 1.00000 -33.44266 1.00000
+ 133 -33.44215 1.00000 -33.44215 1.00000
+ 134 -33.44075 1.00000 -33.44075 1.00000
+ 135 -33.44056 1.00000 -33.44056 1.00000
+ 136 -33.43987 1.00000 -33.43987 1.00000
+ 137 -33.43817 1.00000 -33.43817 1.00000
+ 138 -33.43506 1.00000 -33.43506 1.00000
+ 139 -33.43497 1.00000 -33.43497 1.00000
+ 140 -33.43166 1.00000 -33.43166 1.00000
+ 141 -33.43154 1.00000 -33.43154 1.00000
+ 142 -33.34272 1.00000 -33.34272 1.00000
+ 143 -33.34222 1.00000 -33.34222 1.00000
+ 144 -33.34165 1.00000 -33.34165 1.00000
+ 145 -33.34143 1.00000 -33.34143 1.00000
+ 146 -33.34006 1.00000 -33.34006 1.00000
+ 147 -33.33927 1.00000 -33.33927 1.00000
+ 148 -33.33924 1.00000 -33.33924 1.00000
+ 149 -33.33849 1.00000 -33.33849 1.00000
+ 150 -33.33802 1.00000 -33.33802 1.00000
+ 151 -33.33798 1.00000 -33.33798 1.00000
+ 152 -33.33686 1.00000 -33.33686 1.00000
+ 153 -33.33662 1.00000 -33.33662 1.00000
+ 154 -33.33448 1.00000 -33.33448 1.00000
+ 155 -33.33424 1.00000 -33.33424 1.00000
+ 156 -33.33378 1.00000 -33.33378 1.00000
+ 157 -33.33311 1.00000 -33.33311 1.00000
+ 158 -33.33307 1.00000 -33.33307 1.00000
+ 159 -33.33277 1.00000 -33.33277 1.00000
+ 160 -33.33276 1.00000 -33.33276 1.00000
+ 161 -33.33238 1.00000 -33.33238 1.00000
+ 162 -33.33197 1.00000 -33.33197 1.00000
+ 163 -33.33113 1.00000 -33.33113 1.00000
+ 164 -33.33110 1.00000 -33.33110 1.00000
+ 165 -33.33082 1.00000 -33.33082 1.00000
+ 166 -33.32392 1.00000 -33.32392 1.00000
+ 167 -33.32286 1.00000 -33.32286 1.00000
+ 168 -33.32027 1.00000 -33.32027 1.00000
+ 169 -33.31996 1.00000 -33.31996 1.00000
+ 170 -33.31500 1.00000 -33.31500 1.00000
+ 171 -33.31417 1.00000 -33.31417 1.00000
+ 172 -33.31157 1.00000 -33.31157 1.00000
+ 173 -33.31080 1.00000 -33.31080 1.00000
+ 174 -33.30818 1.00000 -33.30818 1.00000
+ 175 -33.30790 1.00000 -33.30790 1.00000
+ 176 -33.30197 1.00000 -33.30197 1.00000
+ 177 -33.30132 1.00000 -33.30132 1.00000
+ 178 -33.19011 1.00000 -33.19011 1.00000
+ 179 -33.18980 1.00000 -33.18980 1.00000
+ 180 -33.18514 1.00000 -33.18514 1.00000
+ 181 -33.18461 1.00000 -33.18461 1.00000
+ 182 -33.18295 1.00000 -33.18295 1.00000
+ 183 -33.18293 1.00000 -33.18293 1.00000
+ 184 -33.18210 1.00000 -33.18210 1.00000
+ 185 -33.18124 1.00000 -33.18124 1.00000
+ 186 -33.16897 1.00000 -33.16897 1.00000
+ 187 -33.16787 1.00000 -33.16787 1.00000
+ 188 -33.16714 1.00000 -33.16714 1.00000
+ 189 -33.16703 1.00000 -33.16703 1.00000
+ 190 -33.16465 1.00000 -33.16465 1.00000
+ 191 -33.16362 1.00000 -33.16362 1.00000
+ 192 -33.16236 1.00000 -33.16236 1.00000
+ 193 -33.16120 1.00000 -33.16120 1.00000
+ 194 -33.15248 1.00000 -33.15248 1.00000
+ 195 -33.15227 1.00000 -33.15227 1.00000
+ 196 -14.35493 1.00000 -14.35493 1.00000
+ 197 -13.94724 1.00000 -13.94724 1.00000
+ 198 -13.87146 1.00000 -13.87146 1.00000
+ 199 -13.86936 1.00000 -13.86936 1.00000
+ 200 -13.85458 1.00000 -13.85458 1.00000
+ 201 -13.84342 1.00000 -13.84342 1.00000
+ 202 -13.83005 1.00000 -13.83005 1.00000
+ 203 -13.75627 1.00000 -13.75627 1.00000
+ 204 -13.75452 1.00000 -13.75452 1.00000
+ 205 -13.71252 1.00000 -13.71252 1.00000
+ 206 -13.69595 1.00000 -13.69595 1.00000
+ 207 -13.67719 1.00000 -13.67719 1.00000
+ 208 -13.63192 1.00000 -13.63192 1.00000
+ 209 -13.60029 1.00000 -13.60029 1.00000
+ 210 -13.56614 1.00000 -13.56614 1.00000
+ 211 -13.51097 1.00000 -13.51097 1.00000
+ 212 -13.50897 1.00000 -13.50897 1.00000
+ 213 -13.44445 1.00000 -13.44445 1.00000
+ 214 -13.41012 1.00000 -13.41012 1.00000
+ 215 -13.38492 1.00000 -13.38492 1.00000
+ 216 -13.36626 1.00000 -13.36626 1.00000
+ 217 -13.35219 1.00000 -13.35219 1.00000
+ 218 -13.34883 1.00000 -13.34883 1.00000
+ 219 -13.34062 1.00000 -13.34062 1.00000
+ 220 -13.30750 1.00000 -13.30750 1.00000
+ 221 -13.30587 1.00000 -13.30587 1.00000
+ 222 -13.29157 1.00000 -13.29157 1.00000
+ 223 -13.28103 1.00000 -13.28103 1.00000
+ 224 -13.26914 1.00000 -13.26914 1.00000
+ 225 -13.24785 1.00000 -13.24785 1.00000
+ 226 -13.21283 1.00000 -13.21283 1.00000
+ 227 -13.19621 1.00000 -13.19621 1.00000
+ 228 -13.17898 1.00000 -13.17898 1.00000
+ 229 -13.16825 1.00000 -13.16825 1.00000
+ 230 -13.16034 1.00000 -13.16034 1.00000
+ 231 -13.14515 1.00000 -13.14515 1.00000
+ 232 -13.13725 1.00000 -13.13725 1.00000
+ 233 -13.11841 1.00000 -13.11841 1.00000
+ 234 -13.11113 1.00000 -13.11113 1.00000
+ 235 -13.11108 1.00000 -13.11108 1.00000
+ 236 -13.09170 1.00000 -13.09170 1.00000
+ 237 -13.08374 1.00000 -13.08374 1.00000
+ 238 -13.08098 1.00000 -13.08098 1.00000
+ 239 -13.05573 1.00000 -13.05573 1.00000
+ 240 -13.05250 1.00000 -13.05250 1.00000
+ 241 -13.04893 1.00000 -13.04893 1.00000
+ 242 -13.02584 1.00000 -13.02584 1.00000
+ 243 0.43953 1.00000 0.43953 1.00000
+ 244 0.44384 1.00000 0.44384 1.00000
+ 245 0.44414 1.00000 0.44414 1.00000
+ 246 0.52536 1.00000 0.52536 1.00000
+ 247 0.88327 1.00000 0.88327 1.00000
+ 248 0.92676 1.00000 0.92676 1.00000
+ 249 0.92790 1.00000 0.92790 1.00000
+ 250 0.93153 1.00000 0.93153 1.00000
+ 251 1.23564 1.00000 1.23564 1.00000
+ 252 1.25725 1.00000 1.25725 1.00000
+ 253 1.39553 1.00000 1.39553 1.00000
+ 254 1.43385 1.00000 1.43385 1.00000
+ 255 1.43490 1.00000 1.43490 1.00000
+ 256 1.48552 1.00000 1.48552 1.00000
+ 257 1.49412 1.00000 1.49412 1.00000
+ 258 1.50083 1.00000 1.50083 1.00000
+ 259 1.56337 1.00000 1.56337 1.00000
+ 260 1.58739 1.00000 1.58739 1.00000
+ 261 1.60004 1.00000 1.60004 1.00000
+ 262 1.60739 1.00000 1.60739 1.00000
+ 263 1.63603 1.00000 1.63603 1.00000
+ 264 1.63915 1.00000 1.63915 1.00000
+ 265 1.66141 1.00000 1.66141 1.00000
+ 266 1.66272 1.00000 1.66272 1.00000
+ 267 1.70159 1.00000 1.70159 1.00000
+ 268 1.72047 1.00000 1.72047 1.00000
+ 269 1.75237 1.00000 1.75237 1.00000
+ 270 1.75357 1.00000 1.75357 1.00000
+ 271 1.80060 1.00000 1.80060 1.00000
+ 272 1.82536 1.00000 1.82536 1.00000
+ 273 1.84784 1.00000 1.84784 1.00000
+ 274 1.87626 1.00000 1.87626 1.00000
+ 275 1.89367 1.00000 1.89367 1.00000
+ 276 1.98456 1.00000 1.98456 1.00000
+ 277 2.06498 1.00000 2.06498 1.00000
+ 278 2.08344 1.00000 2.08344 1.00000
+ 279 2.15783 1.00000 2.15783 1.00000
+ 280 2.18071 1.00000 2.18071 1.00000
+ 281 2.21871 1.00000 2.21871 1.00000
+ 282 2.27101 1.00000 2.27101 1.00000
+ 283 2.31900 1.00000 2.31900 1.00000
+ 284 2.38130 1.00000 2.38130 1.00000
+ 285 2.42209 1.00000 2.42209 1.00000
+ 286 2.49872 1.00000 2.49872 1.00000
+ 287 2.52568 1.00000 2.52568 1.00000
+ 288 2.53532 1.00000 2.53532 1.00000
+ 289 2.56931 1.00000 2.56931 1.00000
+ 290 2.58758 1.00000 2.58758 1.00000
+ 291 2.61086 1.00000 2.61086 1.00000
+ 292 2.69039 1.00000 2.69039 1.00000
+ 293 2.72174 1.00000 2.72174 1.00000
+ 294 2.74492 1.00000 2.74492 1.00000
+ 295 2.80102 1.00000 2.80102 1.00000
+ 296 2.84222 1.00000 2.84222 1.00000
+ 297 2.84793 1.00000 2.84793 1.00000
+ 298 2.88935 1.00000 2.88935 1.00000
+ 299 2.97494 1.00000 2.97494 1.00000
+ 300 3.03173 1.00000 3.03173 1.00000
+ 301 3.04547 1.00000 3.04547 1.00000
+ 302 3.16613 1.00000 3.16613 1.00000
+ 303 3.24364 1.00000 3.24364 1.00000
+ 304 3.25392 1.00000 3.25392 1.00000
+ 305 3.37993 1.00000 3.37993 1.00000
+ 306 3.38114 1.00000 3.38114 1.00000
+ 307 3.44140 1.00000 3.44140 1.00000
+ 308 3.44202 1.00000 3.44202 1.00000
+ 309 3.50679 1.00000 3.50679 1.00000
+ 310 3.62562 1.00000 3.62562 1.00000
+ 311 3.62833 1.00000 3.62833 1.00000
+ 312 3.68300 1.00000 3.68300 1.00000
+ 313 3.75466 1.00000 3.75466 1.00000
+ 314 4.02352 1.00000 4.02352 1.00000
+ 315 4.07611 1.00000 4.07611 1.00000
+ 316 4.09838 1.00000 4.09838 1.00000
+ 317 4.11785 1.00000 4.11785 1.00000
+ 318 4.12478 1.00000 4.12478 1.00000
+ 319 4.12726 1.00000 4.12726 1.00000
+ 320 4.14611 1.00000 4.14611 1.00000
+ 321 4.14805 1.00000 4.14805 1.00000
+ 322 4.18383 1.00000 4.18383 1.00000
+ 323 4.19648 1.00000 4.19648 1.00000
+ 324 4.23648 1.00000 4.23648 1.00000
+ 325 4.23675 1.00000 4.23675 1.00000
+ 326 4.23934 1.00000 4.23934 1.00000
+ 327 4.26935 1.00000 4.26935 1.00000
+ 328 4.33851 1.00000 4.33851 1.00000
+ 329 4.34912 1.00000 4.34912 1.00000
+ 330 4.36589 1.00000 4.36589 1.00000
+ 331 4.37926 1.00000 4.37926 1.00000
+ 332 4.38127 1.00000 4.38127 1.00000
+ 333 4.40385 1.00000 4.40385 1.00000
+ 334 4.42259 1.00000 4.42259 1.00000
+ 335 4.42405 1.00000 4.42405 1.00000
+ 336 4.42872 1.00000 4.42872 1.00000
+ 337 4.43866 1.00000 4.43866 1.00000
+ 338 4.43969 1.00000 4.43969 1.00000
+ 339 4.45760 1.00000 4.45760 1.00000
+ 340 4.47105 1.00000 4.47105 1.00000
+ 341 4.49662 1.00000 4.49662 1.00000
+ 342 4.51607 1.00000 4.51607 1.00000
+ 343 4.54509 1.00000 4.54509 1.00000
+ 344 4.55278 1.00000 4.55278 1.00000
+ 345 4.56864 1.00000 4.56864 1.00000
+ 346 4.57045 1.00000 4.57045 1.00000
+ 347 4.59688 1.00000 4.59688 1.00000
+ 348 4.65692 1.00000 4.65692 1.00000
+ 349 4.65849 1.00000 4.65849 1.00000
+ 350 4.69466 1.00000 4.69466 1.00000
+ 351 4.69702 1.00000 4.69702 1.00000
+ 352 4.70180 1.00000 4.70180 1.00000
+ 353 4.72804 1.00000 4.72804 1.00000
+ 354 4.74708 1.00000 4.74708 1.00000
+ 355 4.75392 1.00000 4.75392 1.00000
+ 356 4.75902 1.00000 4.75902 1.00000
+ 357 4.78024 1.00000 4.78024 1.00000
+ 358 4.80827 1.00000 4.80827 1.00000
+ 359 4.82198 1.00000 4.82198 1.00000
+ 360 4.83646 1.00000 4.83646 1.00000
+ 361 4.85458 1.00000 4.85458 1.00000
+ 362 4.85939 1.00000 4.85939 1.00000
+ 363 4.92004 1.00000 4.92004 1.00000
+ 364 4.97638 1.00000 4.97638 1.00000
+ 365 4.97918 1.00000 4.97918 1.00000
+ 366 4.99034 1.00000 4.99034 1.00000
+ 367 4.99787 1.00000 4.99787 1.00000
+ 368 4.99984 1.00000 4.99984 1.00000
+ 369 5.01273 1.00000 5.01273 1.00000
+ 370 5.08455 1.00000 5.08455 1.00000
+ 371 5.08965 1.00000 5.08965 1.00000
+ 372 5.11055 1.00000 5.11055 1.00000
+ 373 5.18907 1.00000 5.18907 1.00000
+ 374 5.19458 1.00000 5.19458 1.00000
+ 375 5.23694 1.00000 5.23694 1.00000
+ 376 5.25408 1.00000 5.25408 1.00000
+ 377 5.28957 1.00000 5.28957 1.00000
+ 378 5.28977 1.00000 5.28977 1.00000
+ 379 5.36470 1.00000 5.36470 1.00000
+ 380 5.42380 1.00000 5.42380 1.00000
+ 381 5.42624 1.00000 5.42624 1.00000
+ 382 5.45353 1.00000 5.45353 1.00000
+ 383 5.48609 1.00000 5.48609 1.00000
+ 384 6.97032 0.99999 6.97032 0.99999
+ 385 9.40620 0.00001 9.40620 0.00001
+ 386 10.46756 0.00000 10.46756 0.00000
+ 387 10.55144 0.00000 10.55144 0.00000
+ 388 10.55896 0.00000 10.55896 0.00000
+ 389 11.79381 0.00000 11.79381 0.00000
+ 390 12.06542 0.00000 12.06542 0.00000
+ 391 12.33985 0.00000 12.33985 0.00000
+ 392 12.38140 0.00000 12.38140 0.00000
+ 393 12.42432 0.00000 12.42432 0.00000
+ 394 12.56616 0.00000 12.56616 0.00000
+ 395 12.69529 0.00000 12.69529 0.00000
+ 396 12.71609 0.00000 12.71609 0.00000
+ 397 12.72313 0.00000 12.72313 0.00000
+ 398 12.86607 0.00000 12.86607 0.00000
+ 399 12.98217 0.00000 12.98217 0.00000
+ 400 12.99737 0.00000 12.99737 0.00000
+ 401 13.26854 0.00000 13.26854 0.00000
+ 402 13.32742 0.00000 13.32742 0.00000
+ 403 13.49640 0.00000 13.49640 0.00000
+ 404 13.69404 0.00000 13.69404 0.00000
+ 405 13.79146 0.00000 13.79146 0.00000
+ 406 14.02171 0.00000 14.02171 0.00000
+ 407 14.04090 0.00000 14.04090 0.00000
+ 408 14.04819 0.00000 14.04819 0.00000
+ 409 14.05683 0.00000 14.05683 0.00000
+ 410 14.10728 0.00000 14.10728 0.00000
+ 411 14.11256 0.00000 14.11256 0.00000
+ 412 14.18290 0.00000 14.18290 0.00000
+ 413 14.45060 0.00000 14.45060 0.00000
+ 414 14.50181 0.00000 14.50181 0.00000
+ 415 14.52808 0.00000 14.52808 0.00000
+ 416 14.72170 0.00000 14.72170 0.00000
+ 417 14.74709 0.00000 14.74709 0.00000
+ 418 14.84406 0.00000 14.84406 0.00000
+ 419 14.89831 0.00000 14.89831 0.00000
+ 420 14.93693 0.00000 14.93693 0.00000
+ 421 15.04303 0.00000 15.04303 0.00000
+ 422 15.11667 0.00000 15.11667 0.00000
+ 423 15.14184 0.00000 15.14184 0.00000
+ 424 15.22058 0.00000 15.22058 0.00000
+ 425 15.29531 0.00000 15.29531 0.00000
+ 426 15.39341 0.00000 15.39341 0.00000
+ 427 15.42545 0.00000 15.42545 0.00000
+ 428 15.47521 0.00000 15.47521 0.00000
+ 429 15.49103 0.00000 15.49103 0.00000
+ 430 15.54592 0.00000 15.54592 0.00000
+ 431 15.60727 0.00000 15.60727 0.00000
+ 432 15.70670 0.00000 15.70670 0.00000
+ 433 15.74168 0.00000 15.74168 0.00000
+ 434 15.74343 0.00000 15.74343 0.00000
+ 435 15.93054 0.00000 15.93054 0.00000
+ 436 15.95605 0.00000 15.95605 0.00000
+ 437 15.98453 0.00000 15.98453 0.00000
+ 438 16.24395 0.00000 16.24395 0.00000
+ 439 16.27807 0.00000 16.27807 0.00000
+ 440 16.35209 0.00000 16.35209 0.00000
+ 441 16.37161 0.00000 16.37161 0.00000
+ 442 16.39219 0.00000 16.39219 0.00000
+ 443 16.42350 0.00000 16.42350 0.00000
+ 444 16.46323 0.00000 16.46323 0.00000
+ 445 16.48386 0.00000 16.48386 0.00000
+ 446 16.55648 0.00000 16.55648 0.00000
+ 447 16.57566 0.00000 16.57566 0.00000
+ 448 16.60915 0.00000 16.60915 0.00000
+ 449 16.71393 0.00000 16.71393 0.00000
+ 450 16.81609 0.00000 16.81609 0.00000
+ 451 16.81719 0.00000 16.81719 0.00000
+ 452 16.84216 0.00000 16.84216 0.00000
+ 453 16.93002 0.00000 16.93002 0.00000
+ 454 16.97015 0.00000 16.97015 0.00000
+ 455 17.00442 0.00000 17.00442 0.00000
+ 456 17.10668 0.00000 17.10668 0.00000
+ 457 17.10863 0.00000 17.10863 0.00000
+ 458 17.11214 0.00000 17.11214 0.00000
+ 459 17.15665 0.00000 17.15665 0.00000
+ 460 17.20155 0.00000 17.20155 0.00000
+ 461 17.26546 0.00000 17.26546 0.00000
+ 462 17.34717 0.00000 17.34717 0.00000
+ 463 17.36216 0.00000 17.36216 0.00000
+ 464 17.41169 0.00000 17.41169 0.00000
+ 465 17.61932 0.00000 17.61932 0.00000
+
+Fermi level: 8.18826
+
+Gap: 2.436 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02895 0.05801 0.02943
+ 1 Mg -0.01213 -0.08984 0.01140
+ 2 Mg -0.03489 -0.03668 -0.10498
+ 3 Mg 0.02729 0.13204 -0.07711
+ 4 Mg 0.01213 0.08984 -0.01140
+ 5 Mg 0.10337 0.09210 -0.11198
+ 6 Mg -0.02895 -0.05801 -0.02943
+ 7 Mg 0.05675 -0.05841 -0.03037
+ 8 Mg 0.16777 -0.04627 -0.03770
+ 9 Mg -0.02729 -0.13204 0.07711
+ 10 Mg -0.08609 -0.12563 0.04190
+ 11 Mg 0.03489 0.03668 0.10498
+ 12 Mg 0.01308 0.04569 0.02693
+ 13 Mg -0.10959 0.09255 0.06613
+ 14 Mg 0.06705 -0.10479 0.08937
+ 15 Mg 0.07058 -0.04171 -0.04719
+ 16 Mg 0.03872 0.07454 -0.02233
+ 17 Mg 0.00481 -0.05230 -0.04807
+ 18 Mg -0.01965 0.00749 -0.03330
+ 19 Mg 0.06379 0.06442 -0.02699
+ 20 Mg 0.01781 -0.04222 0.01933
+ 21 Mg -0.06002 0.04106 0.13243
+ 22 Mg -0.00418 -0.04418 -0.03184
+ 23 Mg 0.06018 0.04095 0.09101
+ 24 Mg 0.09175 -0.14517 0.12174
+ 25 Mg -0.12927 -0.07305 -0.02794
+ 26 Mg -0.03828 0.08132 0.01643
+ 27 Mg -0.06379 -0.06442 0.02699
+ 28 Mg 0.01965 -0.00749 0.03330
+ 29 Mg -0.03872 -0.07454 0.02233
+ 30 Mg -0.07058 0.04171 0.04719
+ 31 Mg -0.06705 0.10479 -0.08937
+ 32 Mg 0.11098 -0.10867 0.00078
+ 33 Mg 0.12927 0.07305 0.02794
+ 34 Mg -0.09175 0.14517 -0.12174
+ 35 Mg 0.00418 0.04418 0.03184
+ 36 Mg 0.06002 -0.04106 -0.13243
+ 37 Mg -0.01781 0.04222 -0.01933
+ 38 Mg -0.16777 0.04627 0.03770
+ 39 Mg -0.05675 0.05841 0.03037
+ 40 Mg 0.03828 -0.08132 -0.01643
+ 41 Mg -0.10337 -0.09210 0.11198
+ 42 Mg 0.10959 -0.09255 -0.06613
+ 43 Mg -0.01308 -0.04569 -0.02693
+ 44 Mg -0.11098 0.10867 -0.00078
+ 45 Mg 0.08609 0.12563 -0.04190
+ 46 Mg -0.00481 0.05230 0.04807
+ 47 Mg -0.06018 -0.04095 -0.09101
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.05100 -0.12548 0.00883
+ 50 O -0.09421 -0.11207 -0.04724
+ 51 O 0.01203 0.00702 0.02227
+ 52 O -0.13170 -0.06752 0.00702
+ 53 O 0.13039 0.02204 -0.07198
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O -0.00978 0.07421 0.01642
+ 56 O 0.13170 0.06752 -0.00702
+ 57 O -0.08130 0.01510 0.12206
+ 58 O 0.05289 0.00894 -0.02920
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.00033 -0.07581 -0.01120
+ 61 O 0.09421 0.11207 0.04724
+ 62 O -0.13790 -0.05215 -0.00106
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.05100 0.12548 -0.00883
+ 65 O -0.07031 -0.01188 0.03882
+ 66 O -0.00033 0.07581 0.01120
+ 67 O 0.06237 -0.10065 0.08216
+ 68 O -0.08458 0.08425 -0.06633
+ 69 O -0.01203 -0.00702 -0.02227
+ 70 O -0.00563 -0.00095 0.00311
+ 71 O 0.00978 -0.07421 -0.01642
+ 72 O -0.02238 -0.07650 -0.06397
+ 73 O 0.03399 -0.09280 0.09426
+ 74 O -0.13039 -0.02204 0.07198
+ 75 O -0.01363 0.13180 -0.02947
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.08878 0.03026 0.11470
+ 78 O -0.03399 0.09280 -0.09426
+ 79 O 0.02238 0.07650 0.06397
+ 80 O -0.05289 -0.00894 0.02920
+ 81 O -0.01065 -0.00679 -0.02304
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.03640 0.08999 0.11935
+ 84 O 0.08458 -0.08425 0.06633
+ 85 O -0.06237 0.10065 -0.08216
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O 0.07031 0.01188 -0.03882
+ 88 O 0.03640 -0.08999 -0.11935
+ 89 O 0.13790 0.05215 0.00106
+ 90 O 0.00000 0.00000 0.00000
+ 91 O 0.00563 0.00095 -0.00311
+ 92 O 0.08878 -0.03026 -0.11470
+ 93 O 0.08130 -0.01510 -0.12206
+ 94 O 0.01363 -0.13180 0.02947
+ 95 O 0.01065 0.00679 0.02304
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.282725 0.129055 7.793374 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575202 -2.170975 7.114302 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.171976 5.254640 7.796717 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.421042 2.901546 7.076189 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856476 0.137352 7.829715 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.690503 0.566118 6.350801 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.563999 -2.162678 7.150644 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.016644 -1.725839 5.723597 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.523227 -1.278368 4.277631 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.016409 5.232946 7.867828 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.602182 5.668760 6.438170 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.734525 2.879853 7.147300 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.850291 3.341460 5.681720 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.835967 3.762409 4.270923 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.465186 0.531139 6.439541 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.869980 0.977145 4.996163 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.748040 1.427553 3.552833 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.187635 -1.719203 5.702259 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580528 -1.312707 4.272492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.017024 -0.832969 2.835192 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.573611 5.672808 6.398831 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.128959 6.219042 5.256666 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.564117 6.540033 3.556617 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.321088 3.317062 5.719382 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.851692 3.527413 4.434241 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.121873 4.028163 2.787264 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.020557 1.010241 4.978872 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.454474 1.414005 3.569387 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856923 1.893742 2.132087 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.185491 -0.846518 2.851746 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.567470 -0.396110 1.408416 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.027735 0.049896 -0.034962 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.196591 6.114104 4.989979 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.840598 6.720989 3.617315 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.132967 7.221739 1.970338 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.282842 4.209118 2.847962 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.847685 4.530109 1.147913 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.854886 5.076344 0.005748 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.960678 1.859403 2.126948 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.454094 2.306875 0.680982 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.729246 -0.429206 1.425707 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.127954 0.014918 0.053778 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.195110 6.986743 2.133656 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.569016 7.407691 0.722859 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.834486 4.635047 1.414600 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.320908 5.080392 -0.033591 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.562167 2.300238 0.702320 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.709989 7.432090 0.685197 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.301642 -0.185280 4.618208 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.457837 7.780407 3.932507 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.380772 4.947947 4.602488 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.110460 2.617483 3.927020 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.835113 -0.141160 4.612142 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.816204 7.658314 3.894745 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.920617 8.131669 2.477559 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.278222 8.548496 1.102861 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.645009 4.951260 4.584834 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.027205 2.666955 3.894229 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.573240 2.968744 2.472072 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.112021 3.497378 1.066638 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.864191 0.766315 1.786371 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.867901 1.160887 0.359674 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.691521 8.082196 2.510350 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.937802 8.721538 0.971660 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.690518 6.393720 8.154201 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.662047 5.801204 1.802091 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014312 6.245921 0.356487 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.534929 3.090838 2.509834 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.017909 3.522863 1.111093 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.588944 1.302063 8.222635 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.272564 0.722195 1.792437 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717055 1.202626 0.361387 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.470449 6.375258 8.213973 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.285957 6.832429 6.721382 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.700816 7.226289 5.293486 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.363735 5.797892 1.819745 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.852423 6.226227 0.413972 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.492264 1.267364 8.028759 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.184383 1.740773 6.789816 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.656527 2.027613 5.432919 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.430451 -0.579852 6.044905 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.945187 6.867129 6.915259 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.393295 7.251773 5.337941 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295587 4.503230 6.048092 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.032999 1.759235 6.730045 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.559497 2.200655 5.301718 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720396 -0.621590 6.043192 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.866302 4.522924 5.990607 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:28:17 60.219825 -2.95 -0.0000
+iter: 2 18:28:22 60.218528 -4.00 -3.32 -0.0000
+iter: 3 18:28:26 60.218676c -5.04 -3.32 -0.0000
+iter: 4 18:28:31 60.220705c -5.01 -3.34 -0.0000
+iter: 5 18:28:35 60.220707c -5.66 -3.90 -0.0000
+iter: 6 18:28:40 60.220777c -5.84 -4.04c -0.0000
+iter: 7 18:28:45 60.220779c -6.63 -4.28c -0.0000
+iter: 8 18:28:49 60.220790c -6.73 -4.38c -0.0000
+iter: 9 18:28:54 60.220800c -7.03 -4.59c -0.0000
+iter: 10 18:28:58 60.220800c -7.89c -5.00c -0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-0.243613, -7.904635, -2.861577) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1245.695837
+Potential: +1791.204917
+External: +0.000000
+XC: -495.663022
+Entropy (-ST): -0.000031
+Local: +10.374758
+SIC: +0.000000
+--------------------------
+Free energy: +60.220785
+Extrapolated: +60.220800
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.95188 1.00000 -68.95188 1.00000
+ 1 -67.18139 1.00000 -67.18139 1.00000
+ 2 -67.18119 1.00000 -67.18119 1.00000
+ 3 -67.16211 1.00000 -67.16211 1.00000
+ 4 -67.16203 1.00000 -67.16203 1.00000
+ 5 -67.16177 1.00000 -67.16177 1.00000
+ 6 -67.16109 1.00000 -67.16109 1.00000
+ 7 -66.75651 1.00000 -66.75651 1.00000
+ 8 -66.75530 1.00000 -66.75530 1.00000
+ 9 -66.75459 1.00000 -66.75459 1.00000
+ 10 -66.75392 1.00000 -66.75392 1.00000
+ 11 -66.74202 1.00000 -66.74202 1.00000
+ 12 -66.74099 1.00000 -66.74099 1.00000
+ 13 -66.74045 1.00000 -66.74045 1.00000
+ 14 -66.74021 1.00000 -66.74021 1.00000
+ 15 -66.73330 1.00000 -66.73330 1.00000
+ 16 -66.73326 1.00000 -66.73326 1.00000
+ 17 -66.73275 1.00000 -66.73275 1.00000
+ 18 -66.73266 1.00000 -66.73266 1.00000
+ 19 -66.72195 1.00000 -66.72195 1.00000
+ 20 -66.72071 1.00000 -66.72071 1.00000
+ 21 -66.72000 1.00000 -66.72000 1.00000
+ 22 -66.71939 1.00000 -66.71939 1.00000
+ 23 -66.71403 1.00000 -66.71403 1.00000
+ 24 -66.71344 1.00000 -66.71344 1.00000
+ 25 -66.71171 1.00000 -66.71171 1.00000
+ 26 -66.71169 1.00000 -66.71169 1.00000
+ 27 -66.70094 1.00000 -66.70094 1.00000
+ 28 -66.70062 1.00000 -66.70062 1.00000
+ 29 -66.70010 1.00000 -66.70010 1.00000
+ 30 -66.70005 1.00000 -66.70005 1.00000
+ 31 -66.63898 1.00000 -66.63898 1.00000
+ 32 -66.63863 1.00000 -66.63863 1.00000
+ 33 -66.63811 1.00000 -66.63811 1.00000
+ 34 -66.63809 1.00000 -66.63809 1.00000
+ 35 -66.58952 1.00000 -66.58952 1.00000
+ 36 -66.58904 1.00000 -66.58904 1.00000
+ 37 -66.58859 1.00000 -66.58859 1.00000
+ 38 -66.58857 1.00000 -66.58857 1.00000
+ 39 -66.57229 1.00000 -66.57229 1.00000
+ 40 -66.57207 1.00000 -66.57207 1.00000
+ 41 -66.53308 1.00000 -66.53308 1.00000
+ 42 -66.53283 1.00000 -66.53283 1.00000
+ 43 -66.48263 1.00000 -66.48263 1.00000
+ 44 -66.48263 1.00000 -66.48263 1.00000
+ 45 -66.46474 1.00000 -66.46474 1.00000
+ 46 -66.46402 1.00000 -66.46402 1.00000
+ 47 -66.46221 1.00000 -66.46221 1.00000
+ 48 -66.46190 1.00000 -66.46190 1.00000
+ 49 -35.70071 1.00000 -35.70071 1.00000
+ 50 -35.69801 1.00000 -35.69801 1.00000
+ 51 -35.69721 1.00000 -35.69721 1.00000
+ 52 -33.98559 1.00000 -33.98559 1.00000
+ 53 -33.97944 1.00000 -33.97944 1.00000
+ 54 -33.96542 1.00000 -33.96542 1.00000
+ 55 -33.96237 1.00000 -33.96237 1.00000
+ 56 -33.95864 1.00000 -33.95864 1.00000
+ 57 -33.95818 1.00000 -33.95818 1.00000
+ 58 -33.89082 1.00000 -33.89082 1.00000
+ 59 -33.89001 1.00000 -33.89001 1.00000
+ 60 -33.88739 1.00000 -33.88739 1.00000
+ 61 -33.88593 1.00000 -33.88593 1.00000
+ 62 -33.87317 1.00000 -33.87317 1.00000
+ 63 -33.87066 1.00000 -33.87066 1.00000
+ 64 -33.87020 1.00000 -33.87020 1.00000
+ 65 -33.87014 1.00000 -33.87014 1.00000
+ 66 -33.86929 1.00000 -33.86929 1.00000
+ 67 -33.86859 1.00000 -33.86859 1.00000
+ 68 -33.86856 1.00000 -33.86856 1.00000
+ 69 -33.86482 1.00000 -33.86482 1.00000
+ 70 -33.53518 1.00000 -33.53518 1.00000
+ 71 -33.52513 1.00000 -33.52513 1.00000
+ 72 -33.52082 1.00000 -33.52082 1.00000
+ 73 -33.51370 1.00000 -33.51370 1.00000
+ 74 -33.50973 1.00000 -33.50973 1.00000
+ 75 -33.50520 1.00000 -33.50520 1.00000
+ 76 -33.50514 1.00000 -33.50514 1.00000
+ 77 -33.50475 1.00000 -33.50475 1.00000
+ 78 -33.50359 1.00000 -33.50359 1.00000
+ 79 -33.50232 1.00000 -33.50232 1.00000
+ 80 -33.49923 1.00000 -33.49923 1.00000
+ 81 -33.49734 1.00000 -33.49734 1.00000
+ 82 -33.49688 1.00000 -33.49688 1.00000
+ 83 -33.49651 1.00000 -33.49651 1.00000
+ 84 -33.49255 1.00000 -33.49255 1.00000
+ 85 -33.49150 1.00000 -33.49150 1.00000
+ 86 -33.48875 1.00000 -33.48875 1.00000
+ 87 -33.48817 1.00000 -33.48817 1.00000
+ 88 -33.48797 1.00000 -33.48797 1.00000
+ 89 -33.48505 1.00000 -33.48505 1.00000
+ 90 -33.48271 1.00000 -33.48271 1.00000
+ 91 -33.48235 1.00000 -33.48235 1.00000
+ 92 -33.48107 1.00000 -33.48107 1.00000
+ 93 -33.47822 1.00000 -33.47822 1.00000
+ 94 -33.47784 1.00000 -33.47784 1.00000
+ 95 -33.47635 1.00000 -33.47635 1.00000
+ 96 -33.47487 1.00000 -33.47487 1.00000
+ 97 -33.47392 1.00000 -33.47392 1.00000
+ 98 -33.47071 1.00000 -33.47071 1.00000
+ 99 -33.47012 1.00000 -33.47012 1.00000
+ 100 -33.46886 1.00000 -33.46886 1.00000
+ 101 -33.46875 1.00000 -33.46875 1.00000
+ 102 -33.46857 1.00000 -33.46857 1.00000
+ 103 -33.46729 1.00000 -33.46729 1.00000
+ 104 -33.46651 1.00000 -33.46651 1.00000
+ 105 -33.46553 1.00000 -33.46553 1.00000
+ 106 -33.46531 1.00000 -33.46531 1.00000
+ 107 -33.46302 1.00000 -33.46302 1.00000
+ 108 -33.46267 1.00000 -33.46267 1.00000
+ 109 -33.46245 1.00000 -33.46245 1.00000
+ 110 -33.46080 1.00000 -33.46080 1.00000
+ 111 -33.45943 1.00000 -33.45943 1.00000
+ 112 -33.45855 1.00000 -33.45855 1.00000
+ 113 -33.45846 1.00000 -33.45846 1.00000
+ 114 -33.45774 1.00000 -33.45774 1.00000
+ 115 -33.45694 1.00000 -33.45694 1.00000
+ 116 -33.45429 1.00000 -33.45429 1.00000
+ 117 -33.45318 1.00000 -33.45318 1.00000
+ 118 -33.45202 1.00000 -33.45202 1.00000
+ 119 -33.45180 1.00000 -33.45180 1.00000
+ 120 -33.45067 1.00000 -33.45067 1.00000
+ 121 -33.44930 1.00000 -33.44930 1.00000
+ 122 -33.44782 1.00000 -33.44782 1.00000
+ 123 -33.44722 1.00000 -33.44722 1.00000
+ 124 -33.44555 1.00000 -33.44555 1.00000
+ 125 -33.44309 1.00000 -33.44309 1.00000
+ 126 -33.44088 1.00000 -33.44088 1.00000
+ 127 -33.44068 1.00000 -33.44068 1.00000
+ 128 -33.43980 1.00000 -33.43980 1.00000
+ 129 -33.43688 1.00000 -33.43688 1.00000
+ 130 -33.43282 1.00000 -33.43282 1.00000
+ 131 -33.43077 1.00000 -33.43077 1.00000
+ 132 -33.43040 1.00000 -33.43040 1.00000
+ 133 -33.42786 1.00000 -33.42786 1.00000
+ 134 -33.42697 1.00000 -33.42697 1.00000
+ 135 -33.42565 1.00000 -33.42565 1.00000
+ 136 -33.42198 1.00000 -33.42198 1.00000
+ 137 -33.42118 1.00000 -33.42118 1.00000
+ 138 -33.41965 1.00000 -33.41965 1.00000
+ 139 -33.41777 1.00000 -33.41777 1.00000
+ 140 -33.41720 1.00000 -33.41720 1.00000
+ 141 -33.41711 1.00000 -33.41711 1.00000
+ 142 -33.37541 1.00000 -33.37541 1.00000
+ 143 -33.37346 1.00000 -33.37346 1.00000
+ 144 -33.37296 1.00000 -33.37296 1.00000
+ 145 -33.37260 1.00000 -33.37260 1.00000
+ 146 -33.36952 1.00000 -33.36952 1.00000
+ 147 -33.36931 1.00000 -33.36931 1.00000
+ 148 -33.36855 1.00000 -33.36855 1.00000
+ 149 -33.36813 1.00000 -33.36813 1.00000
+ 150 -33.36803 1.00000 -33.36803 1.00000
+ 151 -33.36801 1.00000 -33.36801 1.00000
+ 152 -33.36797 1.00000 -33.36797 1.00000
+ 153 -33.36757 1.00000 -33.36757 1.00000
+ 154 -33.32783 1.00000 -33.32783 1.00000
+ 155 -33.32692 1.00000 -33.32692 1.00000
+ 156 -33.32686 1.00000 -33.32686 1.00000
+ 157 -33.32638 1.00000 -33.32638 1.00000
+ 158 -33.32477 1.00000 -33.32477 1.00000
+ 159 -33.32430 1.00000 -33.32430 1.00000
+ 160 -33.32317 1.00000 -33.32317 1.00000
+ 161 -33.32268 1.00000 -33.32268 1.00000
+ 162 -33.32028 1.00000 -33.32028 1.00000
+ 163 -33.31983 1.00000 -33.31983 1.00000
+ 164 -33.31946 1.00000 -33.31946 1.00000
+ 165 -33.31931 1.00000 -33.31931 1.00000
+ 166 -33.31148 1.00000 -33.31148 1.00000
+ 167 -33.31069 1.00000 -33.31069 1.00000
+ 168 -33.30731 1.00000 -33.30731 1.00000
+ 169 -33.30701 1.00000 -33.30701 1.00000
+ 170 -33.30447 1.00000 -33.30447 1.00000
+ 171 -33.30368 1.00000 -33.30368 1.00000
+ 172 -33.27299 1.00000 -33.27299 1.00000
+ 173 -33.27224 1.00000 -33.27224 1.00000
+ 174 -33.26915 1.00000 -33.26915 1.00000
+ 175 -33.26884 1.00000 -33.26884 1.00000
+ 176 -33.26586 1.00000 -33.26586 1.00000
+ 177 -33.26514 1.00000 -33.26514 1.00000
+ 178 -33.22340 1.00000 -33.22340 1.00000
+ 179 -33.22303 1.00000 -33.22303 1.00000
+ 180 -33.21662 1.00000 -33.21662 1.00000
+ 181 -33.21523 1.00000 -33.21523 1.00000
+ 182 -33.21501 1.00000 -33.21501 1.00000
+ 183 -33.21485 1.00000 -33.21485 1.00000
+ 184 -33.21261 1.00000 -33.21261 1.00000
+ 185 -33.21175 1.00000 -33.21175 1.00000
+ 186 -33.20164 1.00000 -33.20164 1.00000
+ 187 -33.20127 1.00000 -33.20127 1.00000
+ 188 -33.20053 1.00000 -33.20053 1.00000
+ 189 -33.20008 1.00000 -33.20008 1.00000
+ 190 -33.19680 1.00000 -33.19680 1.00000
+ 191 -33.19529 1.00000 -33.19529 1.00000
+ 192 -33.19381 1.00000 -33.19381 1.00000
+ 193 -33.19274 1.00000 -33.19274 1.00000
+ 194 -33.18502 1.00000 -33.18502 1.00000
+ 195 -33.18471 1.00000 -33.18471 1.00000
+ 196 -14.35405 1.00000 -14.35405 1.00000
+ 197 -13.94712 1.00000 -13.94712 1.00000
+ 198 -13.87064 1.00000 -13.87064 1.00000
+ 199 -13.86376 1.00000 -13.86376 1.00000
+ 200 -13.86367 1.00000 -13.86367 1.00000
+ 201 -13.84218 1.00000 -13.84218 1.00000
+ 202 -13.83789 1.00000 -13.83789 1.00000
+ 203 -13.75376 1.00000 -13.75376 1.00000
+ 204 -13.74678 1.00000 -13.74678 1.00000
+ 205 -13.69939 1.00000 -13.69939 1.00000
+ 206 -13.68212 1.00000 -13.68212 1.00000
+ 207 -13.67622 1.00000 -13.67622 1.00000
+ 208 -13.62270 1.00000 -13.62270 1.00000
+ 209 -13.58814 1.00000 -13.58814 1.00000
+ 210 -13.55354 1.00000 -13.55354 1.00000
+ 211 -13.51537 1.00000 -13.51537 1.00000
+ 212 -13.49722 1.00000 -13.49722 1.00000
+ 213 -13.45241 1.00000 -13.45241 1.00000
+ 214 -13.39474 1.00000 -13.39474 1.00000
+ 215 -13.36881 1.00000 -13.36881 1.00000
+ 216 -13.35145 1.00000 -13.35145 1.00000
+ 217 -13.34283 1.00000 -13.34283 1.00000
+ 218 -13.34134 1.00000 -13.34134 1.00000
+ 219 -13.32729 1.00000 -13.32729 1.00000
+ 220 -13.30422 1.00000 -13.30422 1.00000
+ 221 -13.29555 1.00000 -13.29555 1.00000
+ 222 -13.28548 1.00000 -13.28548 1.00000
+ 223 -13.28006 1.00000 -13.28006 1.00000
+ 224 -13.24884 1.00000 -13.24884 1.00000
+ 225 -13.24872 1.00000 -13.24872 1.00000
+ 226 -13.21572 1.00000 -13.21572 1.00000
+ 227 -13.20607 1.00000 -13.20607 1.00000
+ 228 -13.19193 1.00000 -13.19193 1.00000
+ 229 -13.17663 1.00000 -13.17663 1.00000
+ 230 -13.17007 1.00000 -13.17007 1.00000
+ 231 -13.16226 1.00000 -13.16226 1.00000
+ 232 -13.15253 1.00000 -13.15253 1.00000
+ 233 -13.13410 1.00000 -13.13410 1.00000
+ 234 -13.12406 1.00000 -13.12406 1.00000
+ 235 -13.11683 1.00000 -13.11683 1.00000
+ 236 -13.10090 1.00000 -13.10090 1.00000
+ 237 -13.10010 1.00000 -13.10010 1.00000
+ 238 -13.09518 1.00000 -13.09518 1.00000
+ 239 -13.07019 1.00000 -13.07019 1.00000
+ 240 -13.06735 1.00000 -13.06735 1.00000
+ 241 -13.05753 1.00000 -13.05753 1.00000
+ 242 -13.03818 1.00000 -13.03818 1.00000
+ 243 0.43923 1.00000 0.43923 1.00000
+ 244 0.44468 1.00000 0.44468 1.00000
+ 245 0.44525 1.00000 0.44525 1.00000
+ 246 0.52925 1.00000 0.52925 1.00000
+ 247 0.92063 1.00000 0.92063 1.00000
+ 248 0.93116 1.00000 0.93116 1.00000
+ 249 0.93169 1.00000 0.93169 1.00000
+ 250 0.93488 1.00000 0.93488 1.00000
+ 251 1.23701 1.00000 1.23701 1.00000
+ 252 1.25845 1.00000 1.25845 1.00000
+ 253 1.38725 1.00000 1.38725 1.00000
+ 254 1.43583 1.00000 1.43583 1.00000
+ 255 1.43778 1.00000 1.43778 1.00000
+ 256 1.48824 1.00000 1.48824 1.00000
+ 257 1.49914 1.00000 1.49914 1.00000
+ 258 1.50717 1.00000 1.50717 1.00000
+ 259 1.54941 1.00000 1.54941 1.00000
+ 260 1.57862 1.00000 1.57862 1.00000
+ 261 1.59629 1.00000 1.59629 1.00000
+ 262 1.61509 1.00000 1.61509 1.00000
+ 263 1.63243 1.00000 1.63243 1.00000
+ 264 1.63742 1.00000 1.63742 1.00000
+ 265 1.66247 1.00000 1.66247 1.00000
+ 266 1.67072 1.00000 1.67072 1.00000
+ 267 1.70290 1.00000 1.70290 1.00000
+ 268 1.71009 1.00000 1.71009 1.00000
+ 269 1.74488 1.00000 1.74488 1.00000
+ 270 1.76024 1.00000 1.76024 1.00000
+ 271 1.79271 1.00000 1.79271 1.00000
+ 272 1.83754 1.00000 1.83754 1.00000
+ 273 1.84613 1.00000 1.84613 1.00000
+ 274 1.87395 1.00000 1.87395 1.00000
+ 275 1.89382 1.00000 1.89382 1.00000
+ 276 1.98901 1.00000 1.98901 1.00000
+ 277 2.06998 1.00000 2.06998 1.00000
+ 278 2.09070 1.00000 2.09070 1.00000
+ 279 2.15214 1.00000 2.15214 1.00000
+ 280 2.18211 1.00000 2.18211 1.00000
+ 281 2.21355 1.00000 2.21355 1.00000
+ 282 2.26546 1.00000 2.26546 1.00000
+ 283 2.31659 1.00000 2.31659 1.00000
+ 284 2.39150 1.00000 2.39150 1.00000
+ 285 2.41847 1.00000 2.41847 1.00000
+ 286 2.49537 1.00000 2.49537 1.00000
+ 287 2.52393 1.00000 2.52393 1.00000
+ 288 2.53058 1.00000 2.53058 1.00000
+ 289 2.56547 1.00000 2.56547 1.00000
+ 290 2.58881 1.00000 2.58881 1.00000
+ 291 2.59328 1.00000 2.59328 1.00000
+ 292 2.69303 1.00000 2.69303 1.00000
+ 293 2.71856 1.00000 2.71856 1.00000
+ 294 2.74832 1.00000 2.74832 1.00000
+ 295 2.80587 1.00000 2.80587 1.00000
+ 296 2.83299 1.00000 2.83299 1.00000
+ 297 2.85576 1.00000 2.85576 1.00000
+ 298 2.88683 1.00000 2.88683 1.00000
+ 299 2.97977 1.00000 2.97977 1.00000
+ 300 3.03009 1.00000 3.03009 1.00000
+ 301 3.05036 1.00000 3.05036 1.00000
+ 302 3.17088 1.00000 3.17088 1.00000
+ 303 3.24902 1.00000 3.24902 1.00000
+ 304 3.25109 1.00000 3.25109 1.00000
+ 305 3.38222 1.00000 3.38222 1.00000
+ 306 3.38336 1.00000 3.38336 1.00000
+ 307 3.44542 1.00000 3.44542 1.00000
+ 308 3.44639 1.00000 3.44639 1.00000
+ 309 3.51538 1.00000 3.51538 1.00000
+ 310 3.62219 1.00000 3.62219 1.00000
+ 311 3.63470 1.00000 3.63470 1.00000
+ 312 3.67972 1.00000 3.67972 1.00000
+ 313 3.75054 1.00000 3.75054 1.00000
+ 314 4.02115 1.00000 4.02115 1.00000
+ 315 4.06465 1.00000 4.06465 1.00000
+ 316 4.08692 1.00000 4.08692 1.00000
+ 317 4.12073 1.00000 4.12073 1.00000
+ 318 4.12525 1.00000 4.12525 1.00000
+ 319 4.14432 1.00000 4.14432 1.00000
+ 320 4.14803 1.00000 4.14803 1.00000
+ 321 4.15138 1.00000 4.15138 1.00000
+ 322 4.18213 1.00000 4.18213 1.00000
+ 323 4.19614 1.00000 4.19614 1.00000
+ 324 4.23125 1.00000 4.23125 1.00000
+ 325 4.23343 1.00000 4.23343 1.00000
+ 326 4.23462 1.00000 4.23462 1.00000
+ 327 4.27164 1.00000 4.27164 1.00000
+ 328 4.33710 1.00000 4.33710 1.00000
+ 329 4.34664 1.00000 4.34664 1.00000
+ 330 4.36219 1.00000 4.36219 1.00000
+ 331 4.37076 1.00000 4.37076 1.00000
+ 332 4.38550 1.00000 4.38550 1.00000
+ 333 4.40107 1.00000 4.40107 1.00000
+ 334 4.41653 1.00000 4.41653 1.00000
+ 335 4.42144 1.00000 4.42144 1.00000
+ 336 4.42807 1.00000 4.42807 1.00000
+ 337 4.43956 1.00000 4.43956 1.00000
+ 338 4.44038 1.00000 4.44038 1.00000
+ 339 4.46249 1.00000 4.46249 1.00000
+ 340 4.47075 1.00000 4.47075 1.00000
+ 341 4.49886 1.00000 4.49886 1.00000
+ 342 4.50934 1.00000 4.50934 1.00000
+ 343 4.53936 1.00000 4.53936 1.00000
+ 344 4.55538 1.00000 4.55538 1.00000
+ 345 4.56234 1.00000 4.56234 1.00000
+ 346 4.58025 1.00000 4.58025 1.00000
+ 347 4.60089 1.00000 4.60089 1.00000
+ 348 4.64996 1.00000 4.64996 1.00000
+ 349 4.65854 1.00000 4.65854 1.00000
+ 350 4.68779 1.00000 4.68779 1.00000
+ 351 4.69904 1.00000 4.69904 1.00000
+ 352 4.70168 1.00000 4.70168 1.00000
+ 353 4.73710 1.00000 4.73710 1.00000
+ 354 4.74118 1.00000 4.74118 1.00000
+ 355 4.74478 1.00000 4.74478 1.00000
+ 356 4.76098 1.00000 4.76098 1.00000
+ 357 4.77120 1.00000 4.77120 1.00000
+ 358 4.79548 1.00000 4.79548 1.00000
+ 359 4.81971 1.00000 4.81971 1.00000
+ 360 4.82869 1.00000 4.82869 1.00000
+ 361 4.84764 1.00000 4.84764 1.00000
+ 362 4.85128 1.00000 4.85128 1.00000
+ 363 4.91486 1.00000 4.91486 1.00000
+ 364 4.98571 1.00000 4.98571 1.00000
+ 365 4.98794 1.00000 4.98794 1.00000
+ 366 4.99586 1.00000 4.99586 1.00000
+ 367 4.99848 1.00000 4.99848 1.00000
+ 368 5.00197 1.00000 5.00197 1.00000
+ 369 5.00760 1.00000 5.00760 1.00000
+ 370 5.07040 1.00000 5.07040 1.00000
+ 371 5.07668 1.00000 5.07668 1.00000
+ 372 5.11414 1.00000 5.11414 1.00000
+ 373 5.18207 1.00000 5.18207 1.00000
+ 374 5.19436 1.00000 5.19436 1.00000
+ 375 5.23729 1.00000 5.23729 1.00000
+ 376 5.24708 1.00000 5.24708 1.00000
+ 377 5.28171 1.00000 5.28171 1.00000
+ 378 5.28264 1.00000 5.28264 1.00000
+ 379 5.36101 1.00000 5.36101 1.00000
+ 380 5.41894 1.00000 5.41894 1.00000
+ 381 5.42395 1.00000 5.42395 1.00000
+ 382 5.45382 1.00000 5.45382 1.00000
+ 383 5.46983 1.00000 5.46983 1.00000
+ 384 7.00025 0.99999 7.00025 0.99999
+ 385 9.40786 0.00001 9.40786 0.00001
+ 386 10.48901 0.00000 10.48901 0.00000
+ 387 10.58043 0.00000 10.58043 0.00000
+ 388 10.59153 0.00000 10.59153 0.00000
+ 389 11.79991 0.00000 11.79991 0.00000
+ 390 12.05815 0.00000 12.05815 0.00000
+ 391 12.33252 0.00000 12.33252 0.00000
+ 392 12.39914 0.00000 12.39914 0.00000
+ 393 12.43264 0.00000 12.43264 0.00000
+ 394 12.55844 0.00000 12.55844 0.00000
+ 395 12.67472 0.00000 12.67472 0.00000
+ 396 12.70733 0.00000 12.70733 0.00000
+ 397 12.70891 0.00000 12.70891 0.00000
+ 398 12.86645 0.00000 12.86645 0.00000
+ 399 12.99246 0.00000 12.99246 0.00000
+ 400 13.02105 0.00000 13.02105 0.00000
+ 401 13.27316 0.00000 13.27316 0.00000
+ 402 13.31215 0.00000 13.31215 0.00000
+ 403 13.50393 0.00000 13.50393 0.00000
+ 404 13.70682 0.00000 13.70682 0.00000
+ 405 13.80012 0.00000 13.80012 0.00000
+ 406 14.02897 0.00000 14.02897 0.00000
+ 407 14.03861 0.00000 14.03861 0.00000
+ 408 14.04962 0.00000 14.04962 0.00000
+ 409 14.06375 0.00000 14.06375 0.00000
+ 410 14.11265 0.00000 14.11265 0.00000
+ 411 14.11432 0.00000 14.11432 0.00000
+ 412 14.18644 0.00000 14.18644 0.00000
+ 413 14.43005 0.00000 14.43005 0.00000
+ 414 14.49764 0.00000 14.49764 0.00000
+ 415 14.52203 0.00000 14.52203 0.00000
+ 416 14.72918 0.00000 14.72918 0.00000
+ 417 14.75299 0.00000 14.75299 0.00000
+ 418 14.83935 0.00000 14.83935 0.00000
+ 419 14.90089 0.00000 14.90089 0.00000
+ 420 14.92676 0.00000 14.92676 0.00000
+ 421 15.04174 0.00000 15.04174 0.00000
+ 422 15.09949 0.00000 15.09949 0.00000
+ 423 15.13828 0.00000 15.13828 0.00000
+ 424 15.22885 0.00000 15.22885 0.00000
+ 425 15.29187 0.00000 15.29187 0.00000
+ 426 15.38895 0.00000 15.38895 0.00000
+ 427 15.41444 0.00000 15.41444 0.00000
+ 428 15.47550 0.00000 15.47550 0.00000
+ 429 15.48652 0.00000 15.48652 0.00000
+ 430 15.54103 0.00000 15.54103 0.00000
+ 431 15.59699 0.00000 15.59699 0.00000
+ 432 15.69217 0.00000 15.69217 0.00000
+ 433 15.73724 0.00000 15.73724 0.00000
+ 434 15.74593 0.00000 15.74593 0.00000
+ 435 15.92662 0.00000 15.92662 0.00000
+ 436 15.93562 0.00000 15.93562 0.00000
+ 437 15.99026 0.00000 15.99026 0.00000
+ 438 16.25621 0.00000 16.25621 0.00000
+ 439 16.29088 0.00000 16.29088 0.00000
+ 440 16.36459 0.00000 16.36459 0.00000
+ 441 16.38412 0.00000 16.38412 0.00000
+ 442 16.38716 0.00000 16.38716 0.00000
+ 443 16.44223 0.00000 16.44223 0.00000
+ 444 16.47495 0.00000 16.47495 0.00000
+ 445 16.49447 0.00000 16.49447 0.00000
+ 446 16.55086 0.00000 16.55086 0.00000
+ 447 16.59893 0.00000 16.59893 0.00000
+ 448 16.60324 0.00000 16.60324 0.00000
+ 449 16.71825 0.00000 16.71825 0.00000
+ 450 16.79890 0.00000 16.79890 0.00000
+ 451 16.80154 0.00000 16.80154 0.00000
+ 452 16.85693 0.00000 16.85693 0.00000
+ 453 16.95226 0.00000 16.95226 0.00000
+ 454 16.96626 0.00000 16.96626 0.00000
+ 455 16.99680 0.00000 16.99680 0.00000
+ 456 17.10076 0.00000 17.10076 0.00000
+ 457 17.11680 0.00000 17.11680 0.00000
+ 458 17.11800 0.00000 17.11800 0.00000
+ 459 17.13853 0.00000 17.13853 0.00000
+ 460 17.19996 0.00000 17.19996 0.00000
+ 461 17.26511 0.00000 17.26511 0.00000
+ 462 17.31527 0.00000 17.31527 0.00000
+ 463 17.35529 0.00000 17.35529 0.00000
+ 464 17.42161 0.00000 17.42161 0.00000
+ 465 17.61510 0.00000 17.61511 0.00000
+
+Fermi level: 8.20405
+
+Gap: 2.408 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.04495 0.01634 0.04855
+ 1 Mg -0.01216 -0.07211 0.01578
+ 2 Mg 0.00442 -0.07119 -0.11732
+ 3 Mg -0.01114 0.16742 -0.06764
+ 4 Mg 0.01216 0.07211 -0.01578
+ 5 Mg 0.05824 0.11366 -0.01161
+ 6 Mg 0.04495 -0.01634 -0.04855
+ 7 Mg 0.05635 -0.00122 -0.10566
+ 8 Mg 0.06756 -0.09240 -0.05784
+ 9 Mg 0.01114 -0.16742 0.06764
+ 10 Mg -0.10538 -0.14650 -0.00459
+ 11 Mg -0.00442 0.07119 0.11732
+ 12 Mg 0.03958 0.06669 -0.01295
+ 13 Mg -0.08604 0.11414 0.11026
+ 14 Mg 0.00876 -0.02599 0.00790
+ 15 Mg 0.00456 -0.06547 -0.09071
+ 16 Mg 0.11536 0.03024 0.01086
+ 17 Mg -0.05854 -0.03384 0.00858
+ 18 Mg -0.02073 -0.02140 -0.04410
+ 19 Mg 0.06079 0.07652 0.05463
+ 20 Mg -0.00658 -0.03634 -0.02304
+ 21 Mg -0.01995 0.02160 0.06321
+ 22 Mg 0.04742 -0.05198 -0.03508
+ 23 Mg 0.08131 0.08568 0.06999
+ 24 Mg 0.05582 -0.09308 0.07261
+ 25 Mg -0.05684 -0.03458 -0.02082
+ 26 Mg -0.03743 0.06373 0.01160
+ 27 Mg -0.06079 -0.07652 -0.05463
+ 28 Mg 0.02073 0.02140 0.04410
+ 29 Mg -0.11536 -0.03024 -0.01086
+ 30 Mg -0.00456 0.06547 0.09071
+ 31 Mg -0.00876 0.02599 -0.00790
+ 32 Mg 0.09289 -0.15360 0.02251
+ 33 Mg 0.05684 0.03458 0.02082
+ 34 Mg -0.05582 0.09308 -0.07261
+ 35 Mg -0.04742 0.05198 0.03508
+ 36 Mg 0.01995 -0.02160 -0.06321
+ 37 Mg 0.00658 0.03634 0.02304
+ 38 Mg -0.06756 0.09240 0.05784
+ 39 Mg -0.05635 0.00122 0.10566
+ 40 Mg 0.03743 -0.06373 -0.01160
+ 41 Mg -0.05824 -0.11366 0.01161
+ 42 Mg 0.08604 -0.11414 -0.11026
+ 43 Mg -0.03958 -0.06669 0.01295
+ 44 Mg -0.09289 0.15360 -0.02251
+ 45 Mg 0.10538 0.14650 0.00459
+ 46 Mg 0.05854 0.03383 -0.00858
+ 47 Mg -0.08131 -0.08568 -0.07000
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.05175 -0.06723 0.04524
+ 50 O -0.02246 -0.08145 -0.02432
+ 51 O 0.03250 -0.00708 0.03861
+ 52 O -0.08507 -0.06759 0.01111
+ 53 O 0.15460 0.02613 -0.08535
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O -0.02602 0.06131 0.00216
+ 56 O 0.08507 0.06759 -0.01111
+ 57 O -0.05542 0.02253 0.07956
+ 58 O 0.02537 0.00429 -0.01400
+ 59 O -0.00000 0.00000 0.00000
+ 60 O 0.00074 -0.06559 0.01179
+ 61 O 0.02246 0.08145 0.02432
+ 62 O -0.08788 -0.04675 -0.00045
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O -0.05175 0.06723 -0.04524
+ 65 O -0.11341 -0.01917 0.06261
+ 66 O -0.00074 0.06559 -0.01179
+ 67 O 0.02286 -0.07363 0.01887
+ 68 O -0.04519 0.06199 -0.01963
+ 69 O -0.03250 0.00708 -0.03861
+ 70 O -0.00059 -0.00010 0.00033
+ 71 O 0.02602 -0.06131 -0.00216
+ 72 O -0.02910 -0.05999 -0.07108
+ 73 O 0.00938 -0.06804 0.03940
+ 74 O -0.15460 -0.02613 0.08535
+ 75 O -0.02863 0.07114 -0.05800
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.06887 0.04157 0.07387
+ 78 O -0.00938 0.06804 -0.03940
+ 79 O 0.02910 0.05999 0.07108
+ 80 O -0.02537 -0.00429 0.01400
+ 81 O -0.01752 0.00962 -0.04688
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.01175 0.07567 0.04320
+ 84 O 0.04519 -0.06199 0.01963
+ 85 O -0.02286 0.07363 -0.01887
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.11341 0.01917 -0.06261
+ 88 O 0.01175 -0.07567 -0.04320
+ 89 O 0.08788 0.04675 0.00045
+ 90 O 0.00000 0.00000 0.00000
+ 91 O 0.00059 0.00010 -0.00033
+ 92 O 0.06887 -0.04157 -0.07387
+ 93 O 0.05542 -0.02253 -0.07956
+ 94 O 0.02863 -0.07114 0.05800
+ 95 O 0.01752 -0.00962 0.04688
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.276892 0.132201 7.792383 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575115 -2.173081 7.114423 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.176770 5.256597 7.792118 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.416343 2.904531 7.070930 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856389 0.139458 7.829595 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.681955 0.568666 6.339173 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.558167 -2.165824 7.151634 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.013385 -1.729679 5.726484 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.508678 -1.277012 4.276509 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.021107 5.229962 7.873088 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.605097 5.665197 6.443628 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.739320 2.877896 7.151900 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.846966 3.344509 5.679492 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.829087 3.764316 4.270872 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.471631 0.519689 6.447710 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.877460 0.972686 4.995106 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.749774 1.431651 3.549105 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.192169 -1.720597 5.697527 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580112 -1.315103 4.271005 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.013539 -0.826657 2.830197 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.572708 5.672432 6.397080 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.131535 6.222102 5.263791 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.559836 6.538270 3.554646 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.322996 3.314617 5.725575 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.856248 3.519912 4.440196 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.128285 4.023583 2.785101 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019967 1.012262 4.979029 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.450990 1.407692 3.574382 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857339 1.896138 2.133574 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.187225 -0.850616 2.855474 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.559991 -0.391651 1.409473 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.034180 0.061346 -0.043131 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.204053 6.113175 4.988526 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.847010 6.725568 3.619478 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.137522 7.229240 1.964383 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.278562 4.210881 2.849933 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.850261 4.527049 1.140788 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.853982 5.076719 0.007499 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.946128 1.858047 2.128070 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.450836 2.310714 0.678095 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.729836 -0.431226 1.425550 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.119406 0.012370 0.065406 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.201990 6.984835 2.133707 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.565691 7.404642 0.725086 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.827024 4.635976 1.416053 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.323822 5.083954 -0.039049 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.557633 2.301632 0.707052 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.708081 7.434534 0.679004 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304804 -0.196352 4.617914 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.467724 7.779072 3.930572 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.381635 4.948227 4.604736 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.097572 2.614937 3.929658 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.825070 -0.139462 4.606598 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.816418 7.662913 3.894756 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.933505 8.134214 2.474921 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.271812 8.545353 1.113228 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.639729 4.952152 4.581919 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.028255 2.662497 3.893757 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.563354 2.970079 2.474007 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.099434 3.497311 1.066759 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867354 0.777387 1.786665 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.863301 1.160110 0.362214 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.690471 8.086655 2.510822 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.941971 8.729688 0.966603 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.682608 6.397446 8.147559 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.662910 5.800924 1.799843 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014025 6.245873 0.356646 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.535144 3.086238 2.509823 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.016416 3.518874 1.107167 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.591434 1.297421 8.232269 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.262521 0.720498 1.797981 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716072 1.214066 0.360478 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.479723 6.374057 8.223569 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.283468 6.837072 6.711748 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.702309 7.230278 5.297412 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.358454 5.796999 1.822660 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.851064 6.225863 0.411998 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.486057 1.271419 8.021808 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.192294 1.737047 6.796458 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.660696 2.019463 5.437976 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.425850 -0.579074 6.042365 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.951393 6.863074 6.922209 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.380708 7.251841 5.337820 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295300 4.503279 6.047933 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.042272 1.760436 6.720449 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.553087 2.203799 5.291351 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721378 -0.633031 6.044101 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.867661 4.523288 5.992581 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:29:07 60.192018 -2.97 -0.0000
+iter: 2 18:29:12 60.190952 -3.99 -3.30 -0.0000
+iter: 3 18:29:16 60.191365c -5.02 -3.31 -0.0000
+iter: 4 18:29:21 60.193358c -4.87 -3.34 -0.0000
+iter: 5 18:29:25 60.193470c -5.65 -3.75 -0.0000
+iter: 6 18:29:30 60.193576c -5.79 -3.93 -0.0000
+iter: 7 18:29:34 60.193579c -6.76 -4.25c -0.0000
+iter: 8 18:29:39 60.193607c -6.68 -4.31c -0.0000
+iter: 9 18:29:43 60.193604c -7.18 -4.61c -0.0000
+iter: 10 18:29:48 60.193609c -7.17 -4.68c -0.0000
+iter: 11 18:29:52 60.193610c -8.40c -5.05c +0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-0.168062, -7.970708, -2.744952) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.845389
+Potential: +1790.581784
+External: +0.000000
+XC: -495.761871
+Entropy (-ST): -0.000035
+Local: +10.219103
+SIC: +0.000000
+--------------------------
+Free energy: +60.193592
+Extrapolated: +60.193610
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.91394 1.00000 -68.91394 1.00000
+ 1 -67.18533 1.00000 -67.18533 1.00000
+ 2 -67.18516 1.00000 -67.18516 1.00000
+ 3 -67.16091 1.00000 -67.16091 1.00000
+ 4 -67.16077 1.00000 -67.16077 1.00000
+ 5 -67.16052 1.00000 -67.16052 1.00000
+ 6 -67.15984 1.00000 -67.15984 1.00000
+ 7 -66.78106 1.00000 -66.78106 1.00000
+ 8 -66.77986 1.00000 -66.77986 1.00000
+ 9 -66.77911 1.00000 -66.77911 1.00000
+ 10 -66.77841 1.00000 -66.77841 1.00000
+ 11 -66.76464 1.00000 -66.76464 1.00000
+ 12 -66.76373 1.00000 -66.76373 1.00000
+ 13 -66.76323 1.00000 -66.76323 1.00000
+ 14 -66.76299 1.00000 -66.76299 1.00000
+ 15 -66.75000 1.00000 -66.75000 1.00000
+ 16 -66.74993 1.00000 -66.74993 1.00000
+ 17 -66.74937 1.00000 -66.74937 1.00000
+ 18 -66.74932 1.00000 -66.74932 1.00000
+ 19 -66.70156 1.00000 -66.70156 1.00000
+ 20 -66.70019 1.00000 -66.70019 1.00000
+ 21 -66.69963 1.00000 -66.69963 1.00000
+ 22 -66.69885 1.00000 -66.69885 1.00000
+ 23 -66.68670 1.00000 -66.68670 1.00000
+ 24 -66.68609 1.00000 -66.68609 1.00000
+ 25 -66.68441 1.00000 -66.68441 1.00000
+ 26 -66.68433 1.00000 -66.68433 1.00000
+ 27 -66.67416 1.00000 -66.67416 1.00000
+ 28 -66.67371 1.00000 -66.67371 1.00000
+ 29 -66.67323 1.00000 -66.67323 1.00000
+ 30 -66.67319 1.00000 -66.67319 1.00000
+ 31 -66.65414 1.00000 -66.65414 1.00000
+ 32 -66.65395 1.00000 -66.65395 1.00000
+ 33 -66.65341 1.00000 -66.65341 1.00000
+ 34 -66.65337 1.00000 -66.65337 1.00000
+ 35 -66.58655 1.00000 -66.58655 1.00000
+ 36 -66.58607 1.00000 -66.58607 1.00000
+ 37 -66.58564 1.00000 -66.58564 1.00000
+ 38 -66.58561 1.00000 -66.58561 1.00000
+ 39 -66.56855 1.00000 -66.56855 1.00000
+ 40 -66.56833 1.00000 -66.56833 1.00000
+ 41 -66.50227 1.00000 -66.50227 1.00000
+ 42 -66.50181 1.00000 -66.50181 1.00000
+ 43 -66.49951 1.00000 -66.49951 1.00000
+ 44 -66.49924 1.00000 -66.49924 1.00000
+ 45 -66.47465 1.00000 -66.47465 1.00000
+ 46 -66.47396 1.00000 -66.47396 1.00000
+ 47 -66.47199 1.00000 -66.47199 1.00000
+ 48 -66.47173 1.00000 -66.47173 1.00000
+ 49 -35.66239 1.00000 -35.66239 1.00000
+ 50 -35.65943 1.00000 -35.65943 1.00000
+ 51 -35.65881 1.00000 -35.65881 1.00000
+ 52 -33.98762 1.00000 -33.98762 1.00000
+ 53 -33.98193 1.00000 -33.98193 1.00000
+ 54 -33.96254 1.00000 -33.96254 1.00000
+ 55 -33.95959 1.00000 -33.95959 1.00000
+ 56 -33.95611 1.00000 -33.95611 1.00000
+ 57 -33.95558 1.00000 -33.95558 1.00000
+ 58 -33.89539 1.00000 -33.89539 1.00000
+ 59 -33.89480 1.00000 -33.89480 1.00000
+ 60 -33.89172 1.00000 -33.89172 1.00000
+ 61 -33.89054 1.00000 -33.89054 1.00000
+ 62 -33.87224 1.00000 -33.87224 1.00000
+ 63 -33.87033 1.00000 -33.87033 1.00000
+ 64 -33.87003 1.00000 -33.87003 1.00000
+ 65 -33.86984 1.00000 -33.86984 1.00000
+ 66 -33.86929 1.00000 -33.86929 1.00000
+ 67 -33.86793 1.00000 -33.86793 1.00000
+ 68 -33.86778 1.00000 -33.86778 1.00000
+ 69 -33.86419 1.00000 -33.86419 1.00000
+ 70 -33.55863 1.00000 -33.55863 1.00000
+ 71 -33.54922 1.00000 -33.54922 1.00000
+ 72 -33.54442 1.00000 -33.54442 1.00000
+ 73 -33.53762 1.00000 -33.53762 1.00000
+ 74 -33.53188 1.00000 -33.53188 1.00000
+ 75 -33.52767 1.00000 -33.52767 1.00000
+ 76 -33.52718 1.00000 -33.52718 1.00000
+ 77 -33.52586 1.00000 -33.52586 1.00000
+ 78 -33.52454 1.00000 -33.52454 1.00000
+ 79 -33.52227 1.00000 -33.52227 1.00000
+ 80 -33.51904 1.00000 -33.51904 1.00000
+ 81 -33.51865 1.00000 -33.51865 1.00000
+ 82 -33.51630 1.00000 -33.51630 1.00000
+ 83 -33.51387 1.00000 -33.51387 1.00000
+ 84 -33.51111 1.00000 -33.51111 1.00000
+ 85 -33.50682 1.00000 -33.50682 1.00000
+ 86 -33.50318 1.00000 -33.50318 1.00000
+ 87 -33.50185 1.00000 -33.50185 1.00000
+ 88 -33.49999 1.00000 -33.49999 1.00000
+ 89 -33.49662 1.00000 -33.49662 1.00000
+ 90 -33.49562 1.00000 -33.49562 1.00000
+ 91 -33.49419 1.00000 -33.49419 1.00000
+ 92 -33.49063 1.00000 -33.49063 1.00000
+ 93 -33.49026 1.00000 -33.49026 1.00000
+ 94 -33.48839 1.00000 -33.48839 1.00000
+ 95 -33.48831 1.00000 -33.48831 1.00000
+ 96 -33.48634 1.00000 -33.48634 1.00000
+ 97 -33.48419 1.00000 -33.48419 1.00000
+ 98 -33.47497 1.00000 -33.47497 1.00000
+ 99 -33.47456 1.00000 -33.47456 1.00000
+ 100 -33.47432 1.00000 -33.47432 1.00000
+ 101 -33.47412 1.00000 -33.47412 1.00000
+ 102 -33.47281 1.00000 -33.47281 1.00000
+ 103 -33.47146 1.00000 -33.47146 1.00000
+ 104 -33.46792 1.00000 -33.46792 1.00000
+ 105 -33.46682 1.00000 -33.46682 1.00000
+ 106 -33.46592 1.00000 -33.46592 1.00000
+ 107 -33.46570 1.00000 -33.46570 1.00000
+ 108 -33.46485 1.00000 -33.46485 1.00000
+ 109 -33.46227 1.00000 -33.46227 1.00000
+ 110 -33.46189 1.00000 -33.46189 1.00000
+ 111 -33.45860 1.00000 -33.45860 1.00000
+ 112 -33.44646 1.00000 -33.44646 1.00000
+ 113 -33.44448 1.00000 -33.44448 1.00000
+ 114 -33.44446 1.00000 -33.44446 1.00000
+ 115 -33.44334 1.00000 -33.44334 1.00000
+ 116 -33.44087 1.00000 -33.44087 1.00000
+ 117 -33.44006 1.00000 -33.44006 1.00000
+ 118 -33.43982 1.00000 -33.43982 1.00000
+ 119 -33.43560 1.00000 -33.43560 1.00000
+ 120 -33.43133 1.00000 -33.43133 1.00000
+ 121 -33.42994 1.00000 -33.42994 1.00000
+ 122 -33.42925 1.00000 -33.42925 1.00000
+ 123 -33.42714 1.00000 -33.42714 1.00000
+ 124 -33.42478 1.00000 -33.42478 1.00000
+ 125 -33.42326 1.00000 -33.42326 1.00000
+ 126 -33.42082 1.00000 -33.42082 1.00000
+ 127 -33.41991 1.00000 -33.41991 1.00000
+ 128 -33.41808 1.00000 -33.41808 1.00000
+ 129 -33.41724 1.00000 -33.41724 1.00000
+ 130 -33.41480 1.00000 -33.41480 1.00000
+ 131 -33.41160 1.00000 -33.41160 1.00000
+ 132 -33.41018 1.00000 -33.41018 1.00000
+ 133 -33.40970 1.00000 -33.40970 1.00000
+ 134 -33.40476 1.00000 -33.40476 1.00000
+ 135 -33.40271 1.00000 -33.40271 1.00000
+ 136 -33.39974 1.00000 -33.39974 1.00000
+ 137 -33.39915 1.00000 -33.39915 1.00000
+ 138 -33.39735 1.00000 -33.39735 1.00000
+ 139 -33.39685 1.00000 -33.39685 1.00000
+ 140 -33.39470 1.00000 -33.39470 1.00000
+ 141 -33.39285 1.00000 -33.39285 1.00000
+ 142 -33.38408 1.00000 -33.38408 1.00000
+ 143 -33.38397 1.00000 -33.38397 1.00000
+ 144 -33.38353 1.00000 -33.38353 1.00000
+ 145 -33.38118 1.00000 -33.38118 1.00000
+ 146 -33.38061 1.00000 -33.38061 1.00000
+ 147 -33.37914 1.00000 -33.37914 1.00000
+ 148 -33.37814 1.00000 -33.37814 1.00000
+ 149 -33.37786 1.00000 -33.37786 1.00000
+ 150 -33.37775 1.00000 -33.37775 1.00000
+ 151 -33.37554 1.00000 -33.37554 1.00000
+ 152 -33.37519 1.00000 -33.37519 1.00000
+ 153 -33.37377 1.00000 -33.37377 1.00000
+ 154 -33.32451 1.00000 -33.32451 1.00000
+ 155 -33.32380 1.00000 -33.32380 1.00000
+ 156 -33.32372 1.00000 -33.32372 1.00000
+ 157 -33.32320 1.00000 -33.32320 1.00000
+ 158 -33.32123 1.00000 -33.32123 1.00000
+ 159 -33.32074 1.00000 -33.32074 1.00000
+ 160 -33.31981 1.00000 -33.31981 1.00000
+ 161 -33.31924 1.00000 -33.31924 1.00000
+ 162 -33.31835 1.00000 -33.31835 1.00000
+ 163 -33.31806 1.00000 -33.31806 1.00000
+ 164 -33.31784 1.00000 -33.31784 1.00000
+ 165 -33.31748 1.00000 -33.31748 1.00000
+ 166 -33.30744 1.00000 -33.30744 1.00000
+ 167 -33.30682 1.00000 -33.30682 1.00000
+ 168 -33.30306 1.00000 -33.30306 1.00000
+ 169 -33.30276 1.00000 -33.30276 1.00000
+ 170 -33.30229 1.00000 -33.30229 1.00000
+ 171 -33.30140 1.00000 -33.30140 1.00000
+ 172 -33.24683 1.00000 -33.24683 1.00000
+ 173 -33.24485 1.00000 -33.24485 1.00000
+ 174 -33.24229 1.00000 -33.24229 1.00000
+ 175 -33.24079 1.00000 -33.24079 1.00000
+ 176 -33.24069 1.00000 -33.24069 1.00000
+ 177 -33.24063 1.00000 -33.24063 1.00000
+ 178 -33.23723 1.00000 -33.23723 1.00000
+ 179 -33.23650 1.00000 -33.23650 1.00000
+ 180 -33.22743 1.00000 -33.22743 1.00000
+ 181 -33.22705 1.00000 -33.22705 1.00000
+ 182 -33.22651 1.00000 -33.22651 1.00000
+ 183 -33.22520 1.00000 -33.22520 1.00000
+ 184 -33.22200 1.00000 -33.22200 1.00000
+ 185 -33.22190 1.00000 -33.22190 1.00000
+ 186 -33.21137 1.00000 -33.21137 1.00000
+ 187 -33.21132 1.00000 -33.21132 1.00000
+ 188 -33.21057 1.00000 -33.21057 1.00000
+ 189 -33.21000 1.00000 -33.21000 1.00000
+ 190 -33.20562 1.00000 -33.20562 1.00000
+ 191 -33.20383 1.00000 -33.20383 1.00000
+ 192 -33.20238 1.00000 -33.20238 1.00000
+ 193 -33.20141 1.00000 -33.20141 1.00000
+ 194 -33.19470 1.00000 -33.19470 1.00000
+ 195 -33.19427 1.00000 -33.19427 1.00000
+ 196 -14.35346 1.00000 -14.35346 1.00000
+ 197 -13.94152 1.00000 -13.94152 1.00000
+ 198 -13.86919 1.00000 -13.86919 1.00000
+ 199 -13.86602 1.00000 -13.86602 1.00000
+ 200 -13.85384 1.00000 -13.85384 1.00000
+ 201 -13.84079 1.00000 -13.84079 1.00000
+ 202 -13.83990 1.00000 -13.83990 1.00000
+ 203 -13.74834 1.00000 -13.74834 1.00000
+ 204 -13.74216 1.00000 -13.74216 1.00000
+ 205 -13.70267 1.00000 -13.70267 1.00000
+ 206 -13.69102 1.00000 -13.69102 1.00000
+ 207 -13.67223 1.00000 -13.67223 1.00000
+ 208 -13.60745 1.00000 -13.60745 1.00000
+ 209 -13.58412 1.00000 -13.58412 1.00000
+ 210 -13.54638 1.00000 -13.54638 1.00000
+ 211 -13.52046 1.00000 -13.52046 1.00000
+ 212 -13.49786 1.00000 -13.49786 1.00000
+ 213 -13.45156 1.00000 -13.45156 1.00000
+ 214 -13.40012 1.00000 -13.40012 1.00000
+ 215 -13.36346 1.00000 -13.36346 1.00000
+ 216 -13.35270 1.00000 -13.35270 1.00000
+ 217 -13.33219 1.00000 -13.33219 1.00000
+ 218 -13.32903 1.00000 -13.32903 1.00000
+ 219 -13.32558 1.00000 -13.32558 1.00000
+ 220 -13.30783 1.00000 -13.30783 1.00000
+ 221 -13.30274 1.00000 -13.30274 1.00000
+ 222 -13.28715 1.00000 -13.28715 1.00000
+ 223 -13.26168 1.00000 -13.26168 1.00000
+ 224 -13.25007 1.00000 -13.25007 1.00000
+ 225 -13.23929 1.00000 -13.23929 1.00000
+ 226 -13.21108 1.00000 -13.21108 1.00000
+ 227 -13.21071 1.00000 -13.21071 1.00000
+ 228 -13.20779 1.00000 -13.20779 1.00000
+ 229 -13.19733 1.00000 -13.19733 1.00000
+ 230 -13.18114 1.00000 -13.18114 1.00000
+ 231 -13.17526 1.00000 -13.17526 1.00000
+ 232 -13.15746 1.00000 -13.15746 1.00000
+ 233 -13.14386 1.00000 -13.14386 1.00000
+ 234 -13.13341 1.00000 -13.13341 1.00000
+ 235 -13.12116 1.00000 -13.12116 1.00000
+ 236 -13.10983 1.00000 -13.10983 1.00000
+ 237 -13.10582 1.00000 -13.10582 1.00000
+ 238 -13.10288 1.00000 -13.10288 1.00000
+ 239 -13.07100 1.00000 -13.07100 1.00000
+ 240 -13.06127 1.00000 -13.06127 1.00000
+ 241 -13.04428 1.00000 -13.04428 1.00000
+ 242 -13.02105 1.00000 -13.02105 1.00000
+ 243 0.43870 1.00000 0.43870 1.00000
+ 244 0.44725 1.00000 0.44725 1.00000
+ 245 0.44835 1.00000 0.44835 1.00000
+ 246 0.53306 1.00000 0.53306 1.00000
+ 247 0.93327 1.00000 0.93327 1.00000
+ 248 0.93432 1.00000 0.93432 1.00000
+ 249 0.93675 1.00000 0.93675 1.00000
+ 250 0.95340 1.00000 0.95340 1.00000
+ 251 1.24311 1.00000 1.24311 1.00000
+ 252 1.26461 1.00000 1.26461 1.00000
+ 253 1.38127 1.00000 1.38127 1.00000
+ 254 1.42283 1.00000 1.42283 1.00000
+ 255 1.42449 1.00000 1.42449 1.00000
+ 256 1.49630 1.00000 1.49630 1.00000
+ 257 1.50171 1.00000 1.50171 1.00000
+ 258 1.51475 1.00000 1.51475 1.00000
+ 259 1.53995 1.00000 1.53995 1.00000
+ 260 1.57660 1.00000 1.57660 1.00000
+ 261 1.59525 1.00000 1.59525 1.00000
+ 262 1.61464 1.00000 1.61464 1.00000
+ 263 1.62731 1.00000 1.62731 1.00000
+ 264 1.64421 1.00000 1.64421 1.00000
+ 265 1.65674 1.00000 1.65674 1.00000
+ 266 1.66960 1.00000 1.66960 1.00000
+ 267 1.69963 1.00000 1.69963 1.00000
+ 268 1.70169 1.00000 1.70169 1.00000
+ 269 1.74093 1.00000 1.74093 1.00000
+ 270 1.76622 1.00000 1.76622 1.00000
+ 271 1.79238 1.00000 1.79238 1.00000
+ 272 1.84977 1.00000 1.84977 1.00000
+ 273 1.85139 1.00000 1.85139 1.00000
+ 274 1.87713 1.00000 1.87713 1.00000
+ 275 1.88898 1.00000 1.88898 1.00000
+ 276 1.99277 1.00000 1.99277 1.00000
+ 277 2.07213 1.00000 2.07213 1.00000
+ 278 2.10301 1.00000 2.10301 1.00000
+ 279 2.14703 1.00000 2.14703 1.00000
+ 280 2.19186 1.00000 2.19186 1.00000
+ 281 2.20196 1.00000 2.20196 1.00000
+ 282 2.26162 1.00000 2.26162 1.00000
+ 283 2.31822 1.00000 2.31822 1.00000
+ 284 2.39582 1.00000 2.39582 1.00000
+ 285 2.42432 1.00000 2.42432 1.00000
+ 286 2.49816 1.00000 2.49816 1.00000
+ 287 2.50828 1.00000 2.50828 1.00000
+ 288 2.52821 1.00000 2.52821 1.00000
+ 289 2.56519 1.00000 2.56519 1.00000
+ 290 2.57356 1.00000 2.57356 1.00000
+ 291 2.59885 1.00000 2.59885 1.00000
+ 292 2.70507 1.00000 2.70507 1.00000
+ 293 2.70844 1.00000 2.70844 1.00000
+ 294 2.74757 1.00000 2.74757 1.00000
+ 295 2.80759 1.00000 2.80759 1.00000
+ 296 2.83061 1.00000 2.83061 1.00000
+ 297 2.86317 1.00000 2.86317 1.00000
+ 298 2.88680 1.00000 2.88680 1.00000
+ 299 2.97881 1.00000 2.97881 1.00000
+ 300 3.02897 1.00000 3.02897 1.00000
+ 301 3.05482 1.00000 3.05482 1.00000
+ 302 3.17291 1.00000 3.17291 1.00000
+ 303 3.25275 1.00000 3.25275 1.00000
+ 304 3.25462 1.00000 3.25462 1.00000
+ 305 3.38401 1.00000 3.38401 1.00000
+ 306 3.38429 1.00000 3.38429 1.00000
+ 307 3.44855 1.00000 3.44855 1.00000
+ 308 3.44902 1.00000 3.44902 1.00000
+ 309 3.50984 1.00000 3.50984 1.00000
+ 310 3.61731 1.00000 3.61731 1.00000
+ 311 3.64148 1.00000 3.64148 1.00000
+ 312 3.67230 1.00000 3.67230 1.00000
+ 313 3.74647 1.00000 3.74647 1.00000
+ 314 4.01764 1.00000 4.01764 1.00000
+ 315 4.05207 1.00000 4.05207 1.00000
+ 316 4.07457 1.00000 4.07457 1.00000
+ 317 4.12108 1.00000 4.12108 1.00000
+ 318 4.12926 1.00000 4.12926 1.00000
+ 319 4.14476 1.00000 4.14476 1.00000
+ 320 4.15586 1.00000 4.15586 1.00000
+ 321 4.15660 1.00000 4.15660 1.00000
+ 322 4.17762 1.00000 4.17762 1.00000
+ 323 4.19698 1.00000 4.19698 1.00000
+ 324 4.22245 1.00000 4.22245 1.00000
+ 325 4.23050 1.00000 4.23050 1.00000
+ 326 4.23254 1.00000 4.23254 1.00000
+ 327 4.27218 1.00000 4.27218 1.00000
+ 328 4.33989 1.00000 4.33989 1.00000
+ 329 4.34305 1.00000 4.34305 1.00000
+ 330 4.35967 1.00000 4.35967 1.00000
+ 331 4.36935 1.00000 4.36935 1.00000
+ 332 4.39576 1.00000 4.39576 1.00000
+ 333 4.39867 1.00000 4.39867 1.00000
+ 334 4.41332 1.00000 4.41332 1.00000
+ 335 4.41801 1.00000 4.41801 1.00000
+ 336 4.42209 1.00000 4.42209 1.00000
+ 337 4.44058 1.00000 4.44058 1.00000
+ 338 4.44363 1.00000 4.44363 1.00000
+ 339 4.46573 1.00000 4.46573 1.00000
+ 340 4.46655 1.00000 4.46655 1.00000
+ 341 4.50339 1.00000 4.50339 1.00000
+ 342 4.50771 1.00000 4.50771 1.00000
+ 343 4.53211 1.00000 4.53211 1.00000
+ 344 4.55279 1.00000 4.55279 1.00000
+ 345 4.55802 1.00000 4.55802 1.00000
+ 346 4.58254 1.00000 4.58254 1.00000
+ 347 4.60210 1.00000 4.60210 1.00000
+ 348 4.64673 1.00000 4.64673 1.00000
+ 349 4.66078 1.00000 4.66078 1.00000
+ 350 4.67335 1.00000 4.67335 1.00000
+ 351 4.70010 1.00000 4.70010 1.00000
+ 352 4.70070 1.00000 4.70070 1.00000
+ 353 4.73501 1.00000 4.73501 1.00000
+ 354 4.73508 1.00000 4.73508 1.00000
+ 355 4.75093 1.00000 4.75093 1.00000
+ 356 4.76590 1.00000 4.76590 1.00000
+ 357 4.76840 1.00000 4.76840 1.00000
+ 358 4.78584 1.00000 4.78584 1.00000
+ 359 4.81740 1.00000 4.81740 1.00000
+ 360 4.81759 1.00000 4.81759 1.00000
+ 361 4.84372 1.00000 4.84372 1.00000
+ 362 4.84729 1.00000 4.84729 1.00000
+ 363 4.91594 1.00000 4.91594 1.00000
+ 364 4.99170 1.00000 4.99170 1.00000
+ 365 4.99480 1.00000 4.99480 1.00000
+ 366 4.99622 1.00000 4.99622 1.00000
+ 367 4.99748 1.00000 4.99748 1.00000
+ 368 5.00593 1.00000 5.00593 1.00000
+ 369 5.00692 1.00000 5.00692 1.00000
+ 370 5.06061 1.00000 5.06061 1.00000
+ 371 5.07466 1.00000 5.07466 1.00000
+ 372 5.11807 1.00000 5.11807 1.00000
+ 373 5.18521 1.00000 5.18521 1.00000
+ 374 5.19469 1.00000 5.19469 1.00000
+ 375 5.23325 1.00000 5.23325 1.00000
+ 376 5.23343 1.00000 5.23343 1.00000
+ 377 5.28176 1.00000 5.28176 1.00000
+ 378 5.28380 1.00000 5.28380 1.00000
+ 379 5.35544 1.00000 5.35544 1.00000
+ 380 5.42447 1.00000 5.42447 1.00000
+ 381 5.43309 1.00000 5.43309 1.00000
+ 382 5.45243 1.00000 5.45243 1.00000
+ 383 5.46068 1.00000 5.46068 1.00000
+ 384 7.03025 0.99999 7.03025 0.99999
+ 385 9.41134 0.00001 9.41134 0.00001
+ 386 10.51139 0.00000 10.51139 0.00000
+ 387 10.59998 0.00000 10.59998 0.00000
+ 388 10.62950 0.00000 10.62950 0.00000
+ 389 11.79873 0.00000 11.79873 0.00000
+ 390 12.05247 0.00000 12.05247 0.00000
+ 391 12.31660 0.00000 12.31660 0.00000
+ 392 12.41174 0.00000 12.41174 0.00000
+ 393 12.43825 0.00000 12.43825 0.00000
+ 394 12.55031 0.00000 12.55031 0.00000
+ 395 12.64632 0.00000 12.64632 0.00000
+ 396 12.68808 0.00000 12.68808 0.00000
+ 397 12.69733 0.00000 12.69733 0.00000
+ 398 12.86642 0.00000 12.86642 0.00000
+ 399 13.00060 0.00000 13.00060 0.00000
+ 400 13.04345 0.00000 13.04345 0.00000
+ 401 13.27774 0.00000 13.27774 0.00000
+ 402 13.29861 0.00000 13.29861 0.00000
+ 403 13.50861 0.00000 13.50861 0.00000
+ 404 13.71857 0.00000 13.71857 0.00000
+ 405 13.80009 0.00000 13.80009 0.00000
+ 406 14.01909 0.00000 14.01909 0.00000
+ 407 14.03627 0.00000 14.03627 0.00000
+ 408 14.04759 0.00000 14.04759 0.00000
+ 409 14.06864 0.00000 14.06864 0.00000
+ 410 14.11135 0.00000 14.11135 0.00000
+ 411 14.11242 0.00000 14.11242 0.00000
+ 412 14.18722 0.00000 14.18722 0.00000
+ 413 14.41366 0.00000 14.41366 0.00000
+ 414 14.49353 0.00000 14.49353 0.00000
+ 415 14.51309 0.00000 14.51309 0.00000
+ 416 14.73234 0.00000 14.73234 0.00000
+ 417 14.75696 0.00000 14.75696 0.00000
+ 418 14.83321 0.00000 14.83321 0.00000
+ 419 14.90375 0.00000 14.90375 0.00000
+ 420 14.91757 0.00000 14.91757 0.00000
+ 421 15.03405 0.00000 15.03405 0.00000
+ 422 15.08139 0.00000 15.08139 0.00000
+ 423 15.12777 0.00000 15.12777 0.00000
+ 424 15.23386 0.00000 15.23386 0.00000
+ 425 15.28784 0.00000 15.28784 0.00000
+ 426 15.38129 0.00000 15.38129 0.00000
+ 427 15.40748 0.00000 15.40748 0.00000
+ 428 15.47453 0.00000 15.47453 0.00000
+ 429 15.47779 0.00000 15.47779 0.00000
+ 430 15.52400 0.00000 15.52400 0.00000
+ 431 15.58882 0.00000 15.58882 0.00000
+ 432 15.68407 0.00000 15.68407 0.00000
+ 433 15.73288 0.00000 15.73288 0.00000
+ 434 15.75110 0.00000 15.75110 0.00000
+ 435 15.91773 0.00000 15.91773 0.00000
+ 436 15.92208 0.00000 15.92208 0.00000
+ 437 15.98945 0.00000 15.98945 0.00000
+ 438 16.26314 0.00000 16.26314 0.00000
+ 439 16.30164 0.00000 16.30164 0.00000
+ 440 16.37335 0.00000 16.37335 0.00000
+ 441 16.37480 0.00000 16.37480 0.00000
+ 442 16.39686 0.00000 16.39686 0.00000
+ 443 16.44479 0.00000 16.44479 0.00000
+ 444 16.48413 0.00000 16.48413 0.00000
+ 445 16.50475 0.00000 16.50475 0.00000
+ 446 16.54394 0.00000 16.54394 0.00000
+ 447 16.60149 0.00000 16.60149 0.00000
+ 448 16.61707 0.00000 16.61707 0.00000
+ 449 16.71815 0.00000 16.71815 0.00000
+ 450 16.77495 0.00000 16.77495 0.00000
+ 451 16.77803 0.00000 16.77803 0.00000
+ 452 16.86531 0.00000 16.86531 0.00000
+ 453 16.96448 0.00000 16.96448 0.00000
+ 454 16.96773 0.00000 16.96773 0.00000
+ 455 16.99479 0.00000 16.99479 0.00000
+ 456 17.10976 0.00000 17.10976 0.00000
+ 457 17.12020 0.00000 17.12023 0.00000
+ 458 17.12469 0.00000 17.12469 0.00000
+ 459 17.13292 0.00000 17.13292 0.00000
+ 460 17.20260 0.00000 17.20260 0.00000
+ 461 17.25317 0.00000 17.25317 0.00000
+ 462 17.30775 0.00000 17.30775 0.00000
+ 463 17.33308 0.00000 17.33308 0.00000
+ 464 17.43345 0.00000 17.43345 0.00000
+ 465 17.60952 0.00000 17.60996 0.00000
+
+Fermi level: 8.22080
+
+Gap: 2.381 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.06638 -0.02091 0.02926
+ 1 Mg -0.00045 -0.01424 0.00789
+ 2 Mg 0.01593 -0.05085 -0.07028
+ 3 Mg -0.02080 0.10915 -0.03561
+ 4 Mg 0.00045 0.01424 -0.00789
+ 5 Mg 0.01259 0.09093 0.07112
+ 6 Mg 0.06638 0.02091 -0.02926
+ 7 Mg 0.04705 0.04217 -0.11361
+ 8 Mg -0.02954 -0.09380 -0.06176
+ 9 Mg 0.02080 -0.10915 0.03561
+ 10 Mg -0.06681 -0.08785 -0.02638
+ 11 Mg -0.01593 0.05085 0.07028
+ 12 Mg 0.05944 0.05391 -0.05022
+ 13 Mg -0.03384 0.07084 0.08194
+ 14 Mg -0.04315 0.04480 -0.06445
+ 15 Mg -0.01988 -0.07014 -0.08860
+ 16 Mg 0.12829 -0.01253 0.01681
+ 17 Mg -0.06273 -0.00091 0.04201
+ 18 Mg -0.00934 -0.03891 -0.02883
+ 19 Mg 0.04565 0.07449 0.07438
+ 20 Mg -0.02429 -0.00609 -0.04586
+ 21 Mg 0.03066 -0.00305 -0.02249
+ 22 Mg 0.08497 -0.02950 -0.02951
+ 23 Mg 0.05327 0.06255 0.03208
+ 24 Mg 0.00369 -0.01118 0.00326
+ 25 Mg 0.03318 0.01384 -0.01275
+ 26 Mg -0.01037 0.01241 -0.00191
+ 27 Mg -0.04565 -0.07449 -0.07438
+ 28 Mg 0.00934 0.03891 0.02883
+ 29 Mg -0.12829 0.01253 -0.01681
+ 30 Mg 0.01988 0.07014 0.08860
+ 31 Mg 0.04315 -0.04480 0.06445
+ 32 Mg 0.04676 -0.10477 0.02128
+ 33 Mg -0.03318 -0.01384 0.01275
+ 34 Mg -0.00369 0.01118 -0.00326
+ 35 Mg -0.08497 0.02950 0.02951
+ 36 Mg -0.03066 0.00305 0.02249
+ 37 Mg 0.02429 0.00609 0.04586
+ 38 Mg 0.02954 0.09380 0.06176
+ 39 Mg -0.04705 -0.04217 0.11361
+ 40 Mg 0.01037 -0.01241 0.00191
+ 41 Mg -0.01259 -0.09093 -0.07112
+ 42 Mg 0.03384 -0.07084 -0.08194
+ 43 Mg -0.05944 -0.05391 0.05022
+ 44 Mg -0.04676 0.10477 -0.02128
+ 45 Mg 0.06681 0.08785 0.02638
+ 46 Mg 0.06273 0.00091 -0.04201
+ 47 Mg -0.05327 -0.06255 -0.03208
+ 48 Mg -0.00000 0.00000 0.00000
+ 49 O 0.02476 -0.00745 0.06298
+ 50 O 0.01136 -0.08969 -0.01542
+ 51 O 0.05586 -0.02249 0.05652
+ 52 O -0.04595 -0.03466 0.02179
+ 53 O 0.15017 0.02538 -0.08290
+ 54 O -0.00000 0.00000 0.00000
+ 55 O -0.03602 0.04477 -0.01771
+ 56 O 0.04595 0.03466 -0.02179
+ 57 O -0.02939 -0.00635 0.02459
+ 58 O -0.00087 -0.00015 0.00048
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O 0.00800 -0.04951 0.03318
+ 61 O -0.01136 0.08969 0.01542
+ 62 O -0.03667 -0.00482 0.01188
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O -0.02476 0.00745 -0.06298
+ 65 O -0.12669 -0.02141 0.06994
+ 66 O -0.00800 0.04951 -0.03318
+ 67 O -0.00017 -0.07273 -0.02257
+ 68 O -0.00053 0.00902 0.01512
+ 69 O -0.05586 0.02249 -0.05652
+ 70 O 0.00708 0.00120 -0.00391
+ 71 O 0.03602 -0.04477 0.01771
+ 72 O -0.03185 -0.03536 -0.06852
+ 73 O -0.01050 -0.01088 -0.00903
+ 74 O -0.15017 -0.02538 0.08290
+ 75 O -0.04166 0.00459 -0.05365
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.04981 0.01848 0.03107
+ 78 O 0.01050 0.01088 0.00903
+ 79 O 0.03185 0.03536 0.06852
+ 80 O 0.00087 0.00015 -0.00048
+ 81 O -0.02457 0.02778 -0.07379
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.00429 0.09088 0.01152
+ 84 O 0.00053 -0.00902 -0.01512
+ 85 O 0.00017 0.07273 0.02257
+ 86 O 0.00000 0.00000 -0.00000
+ 87 O 0.12669 0.02141 -0.06994
+ 88 O 0.00429 -0.09088 -0.01152
+ 89 O 0.03667 0.00482 -0.01188
+ 90 O -0.00000 -0.00000 0.00000
+ 91 O -0.00708 -0.00120 0.00391
+ 92 O 0.04981 -0.01848 -0.03107
+ 93 O 0.02939 0.00635 -0.02459
+ 94 O 0.04166 -0.00459 0.05365
+ 95 O 0.02457 -0.02778 0.07379
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMgOO OMOMO
+ O Mgg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.275993 0.133342 7.792950 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575161 -2.174513 7.114658 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178136 5.256058 7.789239 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.415133 2.907964 7.068574 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856436 0.140890 7.829360 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.678773 0.571725 6.336762 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.557268 -2.166966 7.151068 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.011042 -1.730701 5.725128 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.504314 -1.278796 4.274754 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.022318 5.226529 7.875443 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.607359 5.661972 6.444908 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.740685 2.878435 7.154779 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.845017 3.346462 5.678368 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.826079 3.766650 4.272502 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.472961 0.516848 6.449249 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.879926 0.970182 4.992928 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.747740 1.433412 3.548043 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.192439 -1.721540 5.696315 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579700 -1.316169 4.269933 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.011138 -0.823330 2.829687 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.572289 5.671951 6.396175 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.131640 6.222718 5.265275 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.557436 6.537053 3.553369 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.324560 3.315189 5.728344 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.857721 3.517575 4.442150 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.129409 4.022759 2.784296 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019386 1.013587 4.979141 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.448588 1.404366 3.574892 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857750 1.897204 2.134646 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.185190 -0.852377 2.856536 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.557524 -0.389147 1.411651 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.035510 0.064187 -0.044670 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.207479 6.110526 4.988321 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.848135 6.726392 3.620283 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.138996 7.231576 1.962429 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.276161 4.212099 2.851210 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.850365 4.526433 1.139304 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.853564 5.077200 0.008404 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.941765 1.859831 2.129825 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.448492 2.311736 0.679451 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730417 -0.432552 1.425438 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.116224 0.009310 0.067817 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.204999 6.982501 2.132077 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.563742 7.402690 0.726211 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.823599 4.638626 1.416258 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.326084 5.087179 -0.040329 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.557363 2.302575 0.708264 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.706517 7.433962 0.676235 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.306447 -0.200425 4.619076 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.468202 7.775038 3.929060 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.383320 4.947901 4.606708 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.092238 2.613140 3.930804 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.818499 -0.138352 4.602970 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.817428 7.665797 3.894644 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.938839 8.136012 2.473775 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.268874 8.544450 1.117357 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.638251 4.952402 4.581103 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.028574 2.659496 3.894250 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.562875 2.974113 2.475519 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.094317 3.496851 1.067076 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.868996 0.781460 1.785503 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.859166 1.159411 0.364497 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.690151 8.089655 2.510329 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.941802 8.728206 0.966456 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.679861 6.399231 8.145534 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.664594 5.801250 1.797871 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014033 6.245874 0.356641 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.536153 3.083354 2.509935 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.015146 3.516351 1.104093 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.592190 1.295300 8.235393 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.255950 0.719387 1.801609 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.714899 1.218218 0.359058 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.483795 6.374265 8.227616 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.282711 6.839193 6.708624 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.703580 7.232800 5.300486 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.356976 5.796749 1.823476 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.850191 6.226327 0.409578 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.485588 1.275613 8.022798 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.195040 1.735262 6.798483 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.660527 2.020945 5.438123 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.421715 -0.578375 6.040082 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.951862 6.858880 6.921220 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.375591 7.252300 5.337503 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295308 4.503277 6.047938 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.046344 1.760228 6.716402 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.550149 2.204701 5.287222 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.722552 -0.637183 6.045521 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.868535 4.522824 5.995001 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:30:01 60.179796 -3.67 +0.0000
+iter: 2 18:30:05 60.179622 -4.69 -3.64 +0.0000
+iter: 3 18:30:10 60.179765c -5.69 -3.66 +0.0000
+iter: 4 18:30:15 60.180122c -5.46 -3.70 -0.0000
+iter: 5 18:30:19 60.180137c -6.00 -4.04c -0.0000
+iter: 6 18:30:24 60.180176c -6.68 -4.28c -0.0000
+iter: 7 18:30:28 60.180180c -7.57c -4.55c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.141733, -7.809806, -2.647993) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.756777
+Potential: +1790.560281
+External: +0.000000
+XC: -495.801287
+Entropy (-ST): -0.000034
+Local: +10.177980
+SIC: +0.000000
+--------------------------
+Free energy: +60.180163
+Extrapolated: +60.180180
+
+Spin contamination: 0.000004 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.90928 1.00000 -68.90928 1.00000
+ 1 -67.18322 1.00000 -67.18322 1.00000
+ 2 -67.18305 1.00000 -67.18305 1.00000
+ 3 -67.15976 1.00000 -67.15976 1.00000
+ 4 -67.15961 1.00000 -67.15961 1.00000
+ 5 -67.15936 1.00000 -67.15936 1.00000
+ 6 -67.15869 1.00000 -67.15869 1.00000
+ 7 -66.79104 1.00000 -66.79104 1.00000
+ 8 -66.78982 1.00000 -66.78982 1.00000
+ 9 -66.78902 1.00000 -66.78902 1.00000
+ 10 -66.78830 1.00000 -66.78830 1.00000
+ 11 -66.77788 1.00000 -66.77788 1.00000
+ 12 -66.77704 1.00000 -66.77704 1.00000
+ 13 -66.77649 1.00000 -66.77649 1.00000
+ 14 -66.77628 1.00000 -66.77628 1.00000
+ 15 -66.75874 1.00000 -66.75874 1.00000
+ 16 -66.75863 1.00000 -66.75863 1.00000
+ 17 -66.75807 1.00000 -66.75807 1.00000
+ 18 -66.75803 1.00000 -66.75803 1.00000
+ 19 -66.69041 1.00000 -66.69041 1.00000
+ 20 -66.68897 1.00000 -66.68897 1.00000
+ 21 -66.68843 1.00000 -66.68843 1.00000
+ 22 -66.68756 1.00000 -66.68756 1.00000
+ 23 -66.67360 1.00000 -66.67360 1.00000
+ 24 -66.67295 1.00000 -66.67295 1.00000
+ 25 -66.67129 1.00000 -66.67129 1.00000
+ 26 -66.67120 1.00000 -66.67120 1.00000
+ 27 -66.66217 1.00000 -66.66217 1.00000
+ 28 -66.66159 1.00000 -66.66159 1.00000
+ 29 -66.66114 1.00000 -66.66114 1.00000
+ 30 -66.66113 1.00000 -66.66113 1.00000
+ 31 -66.65153 1.00000 -66.65153 1.00000
+ 32 -66.65151 1.00000 -66.65151 1.00000
+ 33 -66.65094 1.00000 -66.65094 1.00000
+ 34 -66.65087 1.00000 -66.65087 1.00000
+ 35 -66.58966 1.00000 -66.58966 1.00000
+ 36 -66.58918 1.00000 -66.58918 1.00000
+ 37 -66.58876 1.00000 -66.58876 1.00000
+ 38 -66.58872 1.00000 -66.58872 1.00000
+ 39 -66.57014 1.00000 -66.57014 1.00000
+ 40 -66.56992 1.00000 -66.56992 1.00000
+ 41 -66.50583 1.00000 -66.50583 1.00000
+ 42 -66.50582 1.00000 -66.50582 1.00000
+ 43 -66.49863 1.00000 -66.49863 1.00000
+ 44 -66.49847 1.00000 -66.49847 1.00000
+ 45 -66.47728 1.00000 -66.47728 1.00000
+ 46 -66.47659 1.00000 -66.47659 1.00000
+ 47 -66.47465 1.00000 -66.47465 1.00000
+ 48 -66.47441 1.00000 -66.47441 1.00000
+ 49 -35.65777 1.00000 -35.65777 1.00000
+ 50 -35.65434 1.00000 -35.65434 1.00000
+ 51 -35.65415 1.00000 -35.65415 1.00000
+ 52 -33.98476 1.00000 -33.98476 1.00000
+ 53 -33.97921 1.00000 -33.97921 1.00000
+ 54 -33.96082 1.00000 -33.96082 1.00000
+ 55 -33.95791 1.00000 -33.95791 1.00000
+ 56 -33.95448 1.00000 -33.95448 1.00000
+ 57 -33.95394 1.00000 -33.95394 1.00000
+ 58 -33.89367 1.00000 -33.89367 1.00000
+ 59 -33.89308 1.00000 -33.89308 1.00000
+ 60 -33.89002 1.00000 -33.89002 1.00000
+ 61 -33.88883 1.00000 -33.88883 1.00000
+ 62 -33.87117 1.00000 -33.87117 1.00000
+ 63 -33.86958 1.00000 -33.86958 1.00000
+ 64 -33.86928 1.00000 -33.86928 1.00000
+ 65 -33.86907 1.00000 -33.86907 1.00000
+ 66 -33.86854 1.00000 -33.86854 1.00000
+ 67 -33.86694 1.00000 -33.86694 1.00000
+ 68 -33.86675 1.00000 -33.86675 1.00000
+ 69 -33.86319 1.00000 -33.86319 1.00000
+ 70 -33.56943 1.00000 -33.56943 1.00000
+ 71 -33.55978 1.00000 -33.55978 1.00000
+ 72 -33.55497 1.00000 -33.55497 1.00000
+ 73 -33.54764 1.00000 -33.54764 1.00000
+ 74 -33.54254 1.00000 -33.54254 1.00000
+ 75 -33.53887 1.00000 -33.53887 1.00000
+ 76 -33.53819 1.00000 -33.53819 1.00000
+ 77 -33.53764 1.00000 -33.53764 1.00000
+ 78 -33.53501 1.00000 -33.53501 1.00000
+ 79 -33.53247 1.00000 -33.53247 1.00000
+ 80 -33.52962 1.00000 -33.52962 1.00000
+ 81 -33.52893 1.00000 -33.52893 1.00000
+ 82 -33.52747 1.00000 -33.52747 1.00000
+ 83 -33.52410 1.00000 -33.52410 1.00000
+ 84 -33.52291 1.00000 -33.52291 1.00000
+ 85 -33.51802 1.00000 -33.51802 1.00000
+ 86 -33.51417 1.00000 -33.51417 1.00000
+ 87 -33.51231 1.00000 -33.51231 1.00000
+ 88 -33.51045 1.00000 -33.51045 1.00000
+ 89 -33.50644 1.00000 -33.50644 1.00000
+ 90 -33.50572 1.00000 -33.50572 1.00000
+ 91 -33.50414 1.00000 -33.50414 1.00000
+ 92 -33.50165 1.00000 -33.50165 1.00000
+ 93 -33.50160 1.00000 -33.50160 1.00000
+ 94 -33.49997 1.00000 -33.49997 1.00000
+ 95 -33.49789 1.00000 -33.49789 1.00000
+ 96 -33.49608 1.00000 -33.49608 1.00000
+ 97 -33.49399 1.00000 -33.49399 1.00000
+ 98 -33.48396 1.00000 -33.48396 1.00000
+ 99 -33.48340 1.00000 -33.48340 1.00000
+ 100 -33.48188 1.00000 -33.48188 1.00000
+ 101 -33.48167 1.00000 -33.48167 1.00000
+ 102 -33.48075 1.00000 -33.48075 1.00000
+ 103 -33.47765 1.00000 -33.47765 1.00000
+ 104 -33.47507 1.00000 -33.47507 1.00000
+ 105 -33.47491 1.00000 -33.47491 1.00000
+ 106 -33.46248 1.00000 -33.46248 1.00000
+ 107 -33.45555 1.00000 -33.45555 1.00000
+ 108 -33.45541 1.00000 -33.45541 1.00000
+ 109 -33.45188 1.00000 -33.45188 1.00000
+ 110 -33.45075 1.00000 -33.45075 1.00000
+ 111 -33.44854 1.00000 -33.44854 1.00000
+ 112 -33.43608 1.00000 -33.43608 1.00000
+ 113 -33.43395 1.00000 -33.43395 1.00000
+ 114 -33.43388 1.00000 -33.43388 1.00000
+ 115 -33.43350 1.00000 -33.43350 1.00000
+ 116 -33.42959 1.00000 -33.42959 1.00000
+ 117 -33.42952 1.00000 -33.42952 1.00000
+ 118 -33.42906 1.00000 -33.42906 1.00000
+ 119 -33.42450 1.00000 -33.42450 1.00000
+ 120 -33.41991 1.00000 -33.41991 1.00000
+ 121 -33.41826 1.00000 -33.41826 1.00000
+ 122 -33.41749 1.00000 -33.41749 1.00000
+ 123 -33.41580 1.00000 -33.41580 1.00000
+ 124 -33.41423 1.00000 -33.41423 1.00000
+ 125 -33.41271 1.00000 -33.41271 1.00000
+ 126 -33.41072 1.00000 -33.41072 1.00000
+ 127 -33.40974 1.00000 -33.40974 1.00000
+ 128 -33.40769 1.00000 -33.40769 1.00000
+ 129 -33.40753 1.00000 -33.40753 1.00000
+ 130 -33.40463 1.00000 -33.40463 1.00000
+ 131 -33.40257 1.00000 -33.40257 1.00000
+ 132 -33.40041 1.00000 -33.40041 1.00000
+ 133 -33.40000 1.00000 -33.40000 1.00000
+ 134 -33.39626 1.00000 -33.39626 1.00000
+ 135 -33.39391 1.00000 -33.39391 1.00000
+ 136 -33.39183 1.00000 -33.39183 1.00000
+ 137 -33.38994 1.00000 -33.38994 1.00000
+ 138 -33.38672 1.00000 -33.38672 1.00000
+ 139 -33.38638 1.00000 -33.38638 1.00000
+ 140 -33.38337 1.00000 -33.38337 1.00000
+ 141 -33.38141 1.00000 -33.38141 1.00000
+ 142 -33.38003 1.00000 -33.38003 1.00000
+ 143 -33.37845 1.00000 -33.37845 1.00000
+ 144 -33.37706 1.00000 -33.37706 1.00000
+ 145 -33.37577 1.00000 -33.37577 1.00000
+ 146 -33.37537 1.00000 -33.37537 1.00000
+ 147 -33.37418 1.00000 -33.37418 1.00000
+ 148 -33.37233 1.00000 -33.37233 1.00000
+ 149 -33.37216 1.00000 -33.37216 1.00000
+ 150 -33.37150 1.00000 -33.37150 1.00000
+ 151 -33.36858 1.00000 -33.36858 1.00000
+ 152 -33.36807 1.00000 -33.36807 1.00000
+ 153 -33.36619 1.00000 -33.36619 1.00000
+ 154 -33.32724 1.00000 -33.32724 1.00000
+ 155 -33.32666 1.00000 -33.32666 1.00000
+ 156 -33.32655 1.00000 -33.32655 1.00000
+ 157 -33.32594 1.00000 -33.32594 1.00000
+ 158 -33.32399 1.00000 -33.32399 1.00000
+ 159 -33.32339 1.00000 -33.32339 1.00000
+ 160 -33.32245 1.00000 -33.32245 1.00000
+ 161 -33.32192 1.00000 -33.32192 1.00000
+ 162 -33.32160 1.00000 -33.32160 1.00000
+ 163 -33.32157 1.00000 -33.32157 1.00000
+ 164 -33.32134 1.00000 -33.32134 1.00000
+ 165 -33.32085 1.00000 -33.32085 1.00000
+ 166 -33.30873 1.00000 -33.30873 1.00000
+ 167 -33.30823 1.00000 -33.30823 1.00000
+ 168 -33.30440 1.00000 -33.30440 1.00000
+ 169 -33.30431 1.00000 -33.30431 1.00000
+ 170 -33.30399 1.00000 -33.30399 1.00000
+ 171 -33.30335 1.00000 -33.30335 1.00000
+ 172 -33.24873 1.00000 -33.24873 1.00000
+ 173 -33.24767 1.00000 -33.24767 1.00000
+ 174 -33.24685 1.00000 -33.24685 1.00000
+ 175 -33.24661 1.00000 -33.24661 1.00000
+ 176 -33.23807 1.00000 -33.23807 1.00000
+ 177 -33.23806 1.00000 -33.23806 1.00000
+ 178 -33.23388 1.00000 -33.23388 1.00000
+ 179 -33.23383 1.00000 -33.23383 1.00000
+ 180 -33.23269 1.00000 -33.23269 1.00000
+ 181 -33.23185 1.00000 -33.23185 1.00000
+ 182 -33.22934 1.00000 -33.22934 1.00000
+ 183 -33.22755 1.00000 -33.22755 1.00000
+ 184 -33.22219 1.00000 -33.22219 1.00000
+ 185 -33.22218 1.00000 -33.22218 1.00000
+ 186 -33.21388 1.00000 -33.21388 1.00000
+ 187 -33.21378 1.00000 -33.21378 1.00000
+ 188 -33.21303 1.00000 -33.21303 1.00000
+ 189 -33.21247 1.00000 -33.21247 1.00000
+ 190 -33.20780 1.00000 -33.20780 1.00000
+ 191 -33.20595 1.00000 -33.20595 1.00000
+ 192 -33.20450 1.00000 -33.20450 1.00000
+ 193 -33.20355 1.00000 -33.20355 1.00000
+ 194 -33.19754 1.00000 -33.19754 1.00000
+ 195 -33.19710 1.00000 -33.19710 1.00000
+ 196 -14.35360 1.00000 -14.35360 1.00000
+ 197 -13.93635 1.00000 -13.93635 1.00000
+ 198 -13.87223 1.00000 -13.87223 1.00000
+ 199 -13.86257 1.00000 -13.86257 1.00000
+ 200 -13.84875 1.00000 -13.84875 1.00000
+ 201 -13.84365 1.00000 -13.84365 1.00000
+ 202 -13.83307 1.00000 -13.83307 1.00000
+ 203 -13.74660 1.00000 -13.74660 1.00000
+ 204 -13.74067 1.00000 -13.74067 1.00000
+ 205 -13.72306 1.00000 -13.72306 1.00000
+ 206 -13.69071 1.00000 -13.69071 1.00000
+ 207 -13.67033 1.00000 -13.67033 1.00000
+ 208 -13.60028 1.00000 -13.60028 1.00000
+ 209 -13.58509 1.00000 -13.58509 1.00000
+ 210 -13.54398 1.00000 -13.54398 1.00000
+ 211 -13.52457 1.00000 -13.52457 1.00000
+ 212 -13.50135 1.00000 -13.50135 1.00000
+ 213 -13.44817 1.00000 -13.44817 1.00000
+ 214 -13.40877 1.00000 -13.40877 1.00000
+ 215 -13.36055 1.00000 -13.36055 1.00000
+ 216 -13.35609 1.00000 -13.35609 1.00000
+ 217 -13.33325 1.00000 -13.33325 1.00000
+ 218 -13.33217 1.00000 -13.33217 1.00000
+ 219 -13.32842 1.00000 -13.32842 1.00000
+ 220 -13.31777 1.00000 -13.31777 1.00000
+ 221 -13.30587 1.00000 -13.30587 1.00000
+ 222 -13.28819 1.00000 -13.28819 1.00000
+ 223 -13.26605 1.00000 -13.26605 1.00000
+ 224 -13.25154 1.00000 -13.25154 1.00000
+ 225 -13.23816 1.00000 -13.23816 1.00000
+ 226 -13.22833 1.00000 -13.22833 1.00000
+ 227 -13.20981 1.00000 -13.20981 1.00000
+ 228 -13.20451 1.00000 -13.20451 1.00000
+ 229 -13.19801 1.00000 -13.19801 1.00000
+ 230 -13.18705 1.00000 -13.18705 1.00000
+ 231 -13.17435 1.00000 -13.17435 1.00000
+ 232 -13.15460 1.00000 -13.15460 1.00000
+ 233 -13.14508 1.00000 -13.14508 1.00000
+ 234 -13.13406 1.00000 -13.13406 1.00000
+ 235 -13.12234 1.00000 -13.12234 1.00000
+ 236 -13.11030 1.00000 -13.11030 1.00000
+ 237 -13.10656 1.00000 -13.10656 1.00000
+ 238 -13.10342 1.00000 -13.10342 1.00000
+ 239 -13.06510 1.00000 -13.06510 1.00000
+ 240 -13.04851 1.00000 -13.04851 1.00000
+ 241 -13.03023 1.00000 -13.03023 1.00000
+ 242 -12.99998 1.00000 -12.99998 1.00000
+ 243 0.43746 1.00000 0.43746 1.00000
+ 244 0.44778 1.00000 0.44778 1.00000
+ 245 0.44922 1.00000 0.44922 1.00000
+ 246 0.53349 1.00000 0.53349 1.00000
+ 247 0.93037 1.00000 0.93037 1.00000
+ 248 0.93413 1.00000 0.93413 1.00000
+ 249 0.93635 1.00000 0.93635 1.00000
+ 250 0.95851 1.00000 0.95851 1.00000
+ 251 1.24822 1.00000 1.24822 1.00000
+ 252 1.26998 1.00000 1.26998 1.00000
+ 253 1.38050 1.00000 1.38050 1.00000
+ 254 1.41235 1.00000 1.41235 1.00000
+ 255 1.41310 1.00000 1.41310 1.00000
+ 256 1.50112 1.00000 1.50112 1.00000
+ 257 1.50225 1.00000 1.50225 1.00000
+ 258 1.51709 1.00000 1.51709 1.00000
+ 259 1.53950 1.00000 1.53950 1.00000
+ 260 1.57962 1.00000 1.57962 1.00000
+ 261 1.59697 1.00000 1.59697 1.00000
+ 262 1.60458 1.00000 1.60458 1.00000
+ 263 1.62709 1.00000 1.62709 1.00000
+ 264 1.65042 1.00000 1.65042 1.00000
+ 265 1.65344 1.00000 1.65344 1.00000
+ 266 1.66387 1.00000 1.66387 1.00000
+ 267 1.69543 1.00000 1.69543 1.00000
+ 268 1.70009 1.00000 1.70009 1.00000
+ 269 1.74099 1.00000 1.74099 1.00000
+ 270 1.76944 1.00000 1.76944 1.00000
+ 271 1.79575 1.00000 1.79575 1.00000
+ 272 1.85306 1.00000 1.85306 1.00000
+ 273 1.85568 1.00000 1.85568 1.00000
+ 274 1.88172 1.00000 1.88172 1.00000
+ 275 1.88458 1.00000 1.88458 1.00000
+ 276 1.99097 1.00000 1.99097 1.00000
+ 277 2.06991 1.00000 2.06991 1.00000
+ 278 2.10670 1.00000 2.10670 1.00000
+ 279 2.14563 1.00000 2.14563 1.00000
+ 280 2.19074 1.00000 2.19074 1.00000
+ 281 2.20351 1.00000 2.20351 1.00000
+ 282 2.26078 1.00000 2.26078 1.00000
+ 283 2.32088 1.00000 2.32088 1.00000
+ 284 2.39422 1.00000 2.39422 1.00000
+ 285 2.43291 1.00000 2.43291 1.00000
+ 286 2.49655 1.00000 2.49655 1.00000
+ 287 2.50304 1.00000 2.50304 1.00000
+ 288 2.52693 1.00000 2.52693 1.00000
+ 289 2.56654 1.00000 2.56654 1.00000
+ 290 2.56791 1.00000 2.56791 1.00000
+ 291 2.60531 1.00000 2.60531 1.00000
+ 292 2.70217 1.00000 2.70217 1.00000
+ 293 2.71279 1.00000 2.71279 1.00000
+ 294 2.74491 1.00000 2.74491 1.00000
+ 295 2.80617 1.00000 2.80617 1.00000
+ 296 2.83055 1.00000 2.83055 1.00000
+ 297 2.86432 1.00000 2.86432 1.00000
+ 298 2.88870 1.00000 2.88870 1.00000
+ 299 2.97761 1.00000 2.97761 1.00000
+ 300 3.03034 1.00000 3.03034 1.00000
+ 301 3.05469 1.00000 3.05469 1.00000
+ 302 3.17199 1.00000 3.17199 1.00000
+ 303 3.24857 1.00000 3.24857 1.00000
+ 304 3.26000 1.00000 3.26000 1.00000
+ 305 3.38482 1.00000 3.38482 1.00000
+ 306 3.38592 1.00000 3.38592 1.00000
+ 307 3.44865 1.00000 3.44865 1.00000
+ 308 3.44884 1.00000 3.44884 1.00000
+ 309 3.50296 1.00000 3.50296 1.00000
+ 310 3.61867 1.00000 3.61867 1.00000
+ 311 3.64353 1.00000 3.64353 1.00000
+ 312 3.66906 1.00000 3.66906 1.00000
+ 313 3.74594 1.00000 3.74594 1.00000
+ 314 4.01927 1.00000 4.01927 1.00000
+ 315 4.05146 1.00000 4.05146 1.00000
+ 316 4.07236 1.00000 4.07236 1.00000
+ 317 4.12268 1.00000 4.12268 1.00000
+ 318 4.12985 1.00000 4.12985 1.00000
+ 319 4.14573 1.00000 4.14573 1.00000
+ 320 4.15495 1.00000 4.15495 1.00000
+ 321 4.15710 1.00000 4.15710 1.00000
+ 322 4.17963 1.00000 4.17963 1.00000
+ 323 4.19793 1.00000 4.19793 1.00000
+ 324 4.21627 1.00000 4.21627 1.00000
+ 325 4.22843 1.00000 4.22843 1.00000
+ 326 4.23650 1.00000 4.23650 1.00000
+ 327 4.27275 1.00000 4.27275 1.00000
+ 328 4.33783 1.00000 4.33783 1.00000
+ 329 4.34421 1.00000 4.34421 1.00000
+ 330 4.35774 1.00000 4.35774 1.00000
+ 331 4.37076 1.00000 4.37076 1.00000
+ 332 4.39902 1.00000 4.39902 1.00000
+ 333 4.40169 1.00000 4.40169 1.00000
+ 334 4.41192 1.00000 4.41192 1.00000
+ 335 4.41702 1.00000 4.41702 1.00000
+ 336 4.41712 1.00000 4.41712 1.00000
+ 337 4.44140 1.00000 4.44140 1.00000
+ 338 4.44249 1.00000 4.44249 1.00000
+ 339 4.46545 1.00000 4.46545 1.00000
+ 340 4.46659 1.00000 4.46659 1.00000
+ 341 4.50538 1.00000 4.50538 1.00000
+ 342 4.51042 1.00000 4.51042 1.00000
+ 343 4.52897 1.00000 4.52897 1.00000
+ 344 4.54694 1.00000 4.54694 1.00000
+ 345 4.56029 1.00000 4.56029 1.00000
+ 346 4.57915 1.00000 4.57915 1.00000
+ 347 4.60094 1.00000 4.60094 1.00000
+ 348 4.64716 1.00000 4.64716 1.00000
+ 349 4.66228 1.00000 4.66228 1.00000
+ 350 4.66456 1.00000 4.66456 1.00000
+ 351 4.69856 1.00000 4.69856 1.00000
+ 352 4.69989 1.00000 4.69989 1.00000
+ 353 4.73150 1.00000 4.73150 1.00000
+ 354 4.73952 1.00000 4.73952 1.00000
+ 355 4.75499 1.00000 4.75499 1.00000
+ 356 4.76642 1.00000 4.76642 1.00000
+ 357 4.77163 1.00000 4.77163 1.00000
+ 358 4.78464 1.00000 4.78464 1.00000
+ 359 4.81363 1.00000 4.81363 1.00000
+ 360 4.81510 1.00000 4.81510 1.00000
+ 361 4.84550 1.00000 4.84550 1.00000
+ 362 4.84856 1.00000 4.84856 1.00000
+ 363 4.91987 1.00000 4.91987 1.00000
+ 364 4.99134 1.00000 4.99134 1.00000
+ 365 4.99209 1.00000 4.99209 1.00000
+ 366 4.99307 1.00000 4.99307 1.00000
+ 367 4.99681 1.00000 4.99681 1.00000
+ 368 5.00795 1.00000 5.00795 1.00000
+ 369 5.00799 1.00000 5.00799 1.00000
+ 370 5.06230 1.00000 5.06230 1.00000
+ 371 5.07607 1.00000 5.07607 1.00000
+ 372 5.11927 1.00000 5.11927 1.00000
+ 373 5.19092 1.00000 5.19092 1.00000
+ 374 5.19602 1.00000 5.19602 1.00000
+ 375 5.22602 1.00000 5.22602 1.00000
+ 376 5.23012 1.00000 5.23012 1.00000
+ 377 5.28535 1.00000 5.28535 1.00000
+ 378 5.28784 1.00000 5.28784 1.00000
+ 379 5.35169 1.00000 5.35169 1.00000
+ 380 5.42935 1.00000 5.42935 1.00000
+ 381 5.44124 1.00000 5.44124 1.00000
+ 382 5.45177 1.00000 5.45177 1.00000
+ 383 5.46372 1.00000 5.46372 1.00000
+ 384 7.02526 0.99999 7.02526 0.99999
+ 385 9.41076 0.00001 9.41076 0.00001
+ 386 10.50332 0.00000 10.50332 0.00000
+ 387 10.58784 0.00000 10.58784 0.00000
+ 388 10.62638 0.00000 10.62638 0.00000
+ 389 11.80224 0.00000 11.80224 0.00000
+ 390 12.05092 0.00000 12.05092 0.00000
+ 391 12.31532 0.00000 12.31532 0.00000
+ 392 12.41930 0.00000 12.41930 0.00000
+ 393 12.44328 0.00000 12.44328 0.00000
+ 394 12.54702 0.00000 12.54702 0.00000
+ 395 12.63426 0.00000 12.63426 0.00000
+ 396 12.68145 0.00000 12.68145 0.00000
+ 397 12.69438 0.00000 12.69438 0.00000
+ 398 12.87245 0.00000 12.87245 0.00000
+ 399 13.00742 0.00000 13.00742 0.00000
+ 400 13.05584 0.00000 13.05584 0.00000
+ 401 13.28446 0.00000 13.28446 0.00000
+ 402 13.29485 0.00000 13.29485 0.00000
+ 403 13.51702 0.00000 13.51702 0.00000
+ 404 13.72427 0.00000 13.72427 0.00000
+ 405 13.79939 0.00000 13.79939 0.00000
+ 406 14.01240 0.00000 14.01240 0.00000
+ 407 14.03753 0.00000 14.03753 0.00000
+ 408 14.04951 0.00000 14.04951 0.00000
+ 409 14.07741 0.00000 14.07741 0.00000
+ 410 14.11099 0.00000 14.11099 0.00000
+ 411 14.11626 0.00000 14.11626 0.00000
+ 412 14.18427 0.00000 14.18427 0.00000
+ 413 14.40742 0.00000 14.40742 0.00000
+ 414 14.49896 0.00000 14.49896 0.00000
+ 415 14.51441 0.00000 14.51441 0.00000
+ 416 14.73389 0.00000 14.73389 0.00000
+ 417 14.75697 0.00000 14.75697 0.00000
+ 418 14.83454 0.00000 14.83454 0.00000
+ 419 14.90582 0.00000 14.90582 0.00000
+ 420 14.91877 0.00000 14.91877 0.00000
+ 421 15.03415 0.00000 15.03415 0.00000
+ 422 15.07500 0.00000 15.07500 0.00000
+ 423 15.13204 0.00000 15.13204 0.00000
+ 424 15.24418 0.00000 15.24418 0.00000
+ 425 15.28657 0.00000 15.28657 0.00000
+ 426 15.38087 0.00000 15.38087 0.00000
+ 427 15.41374 0.00000 15.41374 0.00000
+ 428 15.46724 0.00000 15.46724 0.00000
+ 429 15.48117 0.00000 15.48117 0.00000
+ 430 15.51643 0.00000 15.51643 0.00000
+ 431 15.58969 0.00000 15.58969 0.00000
+ 432 15.68497 0.00000 15.68497 0.00000
+ 433 15.72315 0.00000 15.72315 0.00000
+ 434 15.75636 0.00000 15.75636 0.00000
+ 435 15.91244 0.00000 15.91244 0.00000
+ 436 15.91382 0.00000 15.91382 0.00000
+ 437 15.98938 0.00000 15.98938 0.00000
+ 438 16.26543 0.00000 16.26543 0.00000
+ 439 16.30962 0.00000 16.30962 0.00000
+ 440 16.36934 0.00000 16.36934 0.00000
+ 441 16.37243 0.00000 16.37243 0.00000
+ 442 16.40516 0.00000 16.40516 0.00000
+ 443 16.44596 0.00000 16.44596 0.00000
+ 444 16.48570 0.00000 16.48570 0.00000
+ 445 16.51372 0.00000 16.51372 0.00000
+ 446 16.53619 0.00000 16.53619 0.00000
+ 447 16.60045 0.00000 16.60045 0.00000
+ 448 16.62668 0.00000 16.62668 0.00000
+ 449 16.72366 0.00000 16.72366 0.00000
+ 450 16.76641 0.00000 16.76641 0.00000
+ 451 16.77243 0.00000 16.77243 0.00000
+ 452 16.87707 0.00000 16.87707 0.00000
+ 453 16.97084 0.00000 16.97085 0.00000
+ 454 16.97554 0.00000 16.97554 0.00000
+ 455 17.00453 0.00000 17.00453 0.00000
+ 456 17.11733 0.00000 17.11739 0.00000
+ 457 17.12010 0.00000 17.12010 0.00000
+ 458 17.12957 0.00000 17.12957 0.00000
+ 459 17.13537 0.00000 17.13537 0.00000
+ 460 17.20679 0.00000 17.20679 0.00000
+ 461 17.24464 0.00000 17.24464 0.00000
+ 462 17.30996 0.00000 17.30995 0.00000
+ 463 17.32368 0.00000 17.32368 0.00000
+ 464 17.44308 0.00000 17.44308 0.00000
+ 465 17.60491 0.00000 17.60912 0.00000
+
+Fermi level: 8.21801
+
+Gap: 2.385 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.05454 -0.03405 -0.00391
+ 1 Mg 0.01066 0.02542 -0.00463
+ 2 Mg 0.00981 -0.01786 -0.02233
+ 3 Mg -0.01412 0.04014 -0.01049
+ 4 Mg -0.01066 -0.02542 0.00463
+ 5 Mg -0.00633 0.05624 0.09156
+ 6 Mg 0.05454 0.03405 0.00390
+ 7 Mg 0.02845 0.05368 -0.08113
+ 8 Mg -0.06473 -0.06825 -0.05233
+ 9 Mg 0.01412 -0.04014 0.01049
+ 10 Mg -0.02188 -0.02497 -0.02568
+ 11 Mg -0.00981 0.01786 0.02233
+ 12 Mg 0.06075 0.03187 -0.05892
+ 13 Mg 0.00399 0.02194 0.03556
+ 14 Mg -0.05973 0.07482 -0.08529
+ 15 Mg -0.01390 -0.05382 -0.05451
+ 16 Mg 0.09502 -0.03281 0.01297
+ 17 Mg -0.03267 0.01931 0.05205
+ 18 Mg 0.00293 -0.04437 -0.00827
+ 19 Mg 0.02455 0.05562 0.04864
+ 20 Mg -0.02589 0.01377 -0.04268
+ 21 Mg 0.04623 -0.01000 -0.04429
+ 22 Mg 0.08724 -0.00685 -0.02278
+ 23 Mg 0.01886 0.02271 0.00650
+ 24 Mg -0.01600 0.02243 -0.02211
+ 25 Mg 0.05725 0.02749 -0.01284
+ 26 Mg 0.01561 -0.02098 -0.00987
+ 27 Mg -0.02455 -0.05562 -0.04864
+ 28 Mg -0.00293 0.04437 0.00827
+ 29 Mg -0.09502 0.03281 -0.01297
+ 30 Mg 0.01390 0.05382 0.05451
+ 31 Mg 0.05973 -0.07482 0.08529
+ 32 Mg 0.01180 -0.04053 0.01177
+ 33 Mg -0.05725 -0.02749 0.01284
+ 34 Mg 0.01600 -0.02243 0.02211
+ 35 Mg -0.08724 0.00685 0.02278
+ 36 Mg -0.04623 0.01000 0.04429
+ 37 Mg 0.02589 -0.01377 0.04268
+ 38 Mg 0.06473 0.06825 0.05233
+ 39 Mg -0.02845 -0.05368 0.08113
+ 40 Mg -0.01561 0.02098 0.00987
+ 41 Mg 0.00633 -0.05624 -0.09156
+ 42 Mg -0.00399 -0.02194 -0.03556
+ 43 Mg -0.06075 -0.03187 0.05892
+ 44 Mg -0.01180 0.04053 -0.01177
+ 45 Mg 0.02188 0.02497 0.02568
+ 46 Mg 0.03267 -0.01931 -0.05205
+ 47 Mg -0.01886 -0.02271 -0.00650
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O -0.00427 0.01597 0.06625
+ 50 O 0.07059 -0.07365 -0.01043
+ 51 O 0.06336 -0.02864 0.06671
+ 52 O -0.03564 -0.00449 0.03697
+ 53 O 0.13465 0.02276 -0.07434
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O -0.02428 0.03116 -0.03386
+ 56 O 0.03564 0.00449 -0.03697
+ 57 O -0.01831 -0.04327 -0.00016
+ 58 O -0.00574 -0.00097 0.00317
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O 0.02380 -0.03124 0.03412
+ 61 O -0.07059 0.07365 0.01043
+ 62 O -0.01999 0.03679 0.02131
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.00427 -0.01597 -0.06625
+ 65 O -0.12736 -0.02153 0.07031
+ 66 O -0.02380 0.03124 -0.03412
+ 67 O -0.03380 -0.02005 -0.06737
+ 68 O 0.01674 -0.02920 0.02677
+ 69 O -0.06336 0.02864 -0.06671
+ 70 O 0.00977 0.00165 -0.00539
+ 71 O 0.02428 -0.03116 0.03386
+ 72 O -0.02586 -0.01439 -0.05125
+ 73 O -0.02120 0.02844 -0.02431
+ 74 O -0.13465 -0.02276 0.07433
+ 75 O -0.05295 -0.02564 -0.03466
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.04957 -0.00991 0.01007
+ 78 O 0.02120 -0.02844 0.02431
+ 79 O 0.02586 0.01440 0.05126
+ 80 O 0.00574 0.00097 -0.00317
+ 81 O -0.03083 0.03414 -0.08468
+ 82 O 0.00000 0.00000 0.00000
+ 83 O 0.02526 0.08985 -0.04248
+ 84 O -0.01674 0.02920 -0.02677
+ 85 O 0.03380 0.02005 0.06737
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O 0.12736 0.02153 -0.07031
+ 88 O -0.02526 -0.08985 0.04249
+ 89 O 0.01999 -0.03679 -0.02131
+ 90 O -0.00000 -0.00000 0.00000
+ 91 O -0.00977 -0.00165 0.00539
+ 92 O 0.04957 0.00992 -0.01007
+ 93 O 0.01831 0.04327 0.00016
+ 94 O 0.05295 0.02565 0.03466
+ 95 O 0.03083 -0.03414 0.08468
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMgOO OMOMO
+ O Mgg MOMg MgO
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.275961 0.133944 7.793249 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.574930 -2.175596 7.114760 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.179721 5.255203 7.785240 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.413844 2.912810 7.065375 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856205 0.141972 7.829257 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.674809 0.576450 6.335326 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.557236 -2.167567 7.150768 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.007748 -1.730737 5.722010 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.499946 -1.282112 4.271589 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023607 5.221683 7.878643 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.610541 5.657675 6.446095 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.742270 2.879290 7.158778 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.841179 3.349601 5.675531 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.822415 3.769789 4.275094 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.473512 0.514705 6.449592 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.882753 0.965918 4.989351 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.743520 1.434719 3.547014 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.192359 -1.722150 5.696042 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579327 -1.318727 4.268474 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007843 -0.818031 2.829885 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571113 5.671705 6.393969 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.130824 6.223338 5.266336 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.552371 6.535417 3.551293 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.326863 3.316166 5.731947 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.859266 3.515078 4.444183 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.129723 4.022224 2.782958 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019142 1.014668 4.979045 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.445294 1.399067 3.574694 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858124 1.899762 2.136105 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.180970 -0.853684 2.857565 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.554697 -0.384883 1.415228 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.036062 0.066330 -0.045013 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.212001 6.106662 4.988313 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.848449 6.726927 3.621621 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.140540 7.234073 1.960396 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.271097 4.213734 2.853286 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.849550 4.525813 1.138243 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852388 5.077446 0.010610 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.937397 1.863148 2.132990 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.445198 2.311773 0.682569 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730660 -0.433633 1.425534 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.112260 0.004585 0.069253 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.208662 6.979362 2.129485 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.559905 7.399550 0.729048 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.819076 4.642489 1.416266 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.329267 5.091476 -0.041516 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.557443 2.303185 0.708537 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704214 7.432985 0.672632 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.308321 -0.205280 4.621891 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.472160 7.769523 3.927219 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.386607 4.946901 4.610581 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.084640 2.610890 3.933184 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.807546 -0.136500 4.596924 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.818946 7.669928 3.893665 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.946438 8.138261 2.471395 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.264810 8.542162 1.122628 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.636260 4.952738 4.580004 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.029673 2.655294 3.895460 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.558918 2.979628 2.477360 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.087339 3.497273 1.067901 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.870870 0.786315 1.782688 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.851286 1.158079 0.368847 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.689052 8.093857 2.509119 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.943232 8.727749 0.963726 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.676654 6.400742 8.143506 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.667882 5.802250 1.793998 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014243 6.245909 0.356525 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.537671 3.079223 2.510914 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.013115 3.513069 1.099410 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.592649 1.293325 8.238939 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.244997 0.717535 1.807655 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.712274 1.222946 0.356658 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.490135 6.374158 8.232930 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.282253 6.841168 6.705079 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.705610 7.236083 5.305169 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.354986 5.796413 1.824575 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.848373 6.227575 0.404893 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.483483 1.282152 8.021292 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.198248 1.733751 6.800512 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661957 2.021402 5.440853 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.413835 -0.577043 6.035732 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953967 6.852340 6.922725 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.368614 7.251878 5.336678 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295518 4.503242 6.048054 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.052685 1.760335 6.711087 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.546084 2.206989 5.281951 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.725177 -0.641911 6.047921 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.870352 4.521576 5.999686 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:30:37 60.167158 -3.34 -0.0000
+iter: 2 18:30:41 60.166801 -4.37 -3.49 -0.0000
+iter: 3 18:30:46 60.167063c -5.40 -3.50 -0.0000
+iter: 4 18:30:50 60.167892c -5.15 -3.53 -0.0000
+iter: 5 18:30:55 60.167896c -5.55 -3.85 -0.0000
+iter: 6 18:30:59 60.167986c -6.29 -4.08c -0.0000
+iter: 7 18:31:04 60.167993c -7.38 -4.37c -0.0000
+iter: 8 18:31:08 60.168007c -6.78 -4.49c -0.0000
+iter: 9 18:31:13 60.168006c -7.39 -4.83c -0.0000
+iter: 10 18:31:18 60.168008c -7.74c -4.90c -0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-0.169456, -7.668516, -2.654950) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.714155
+Potential: +1790.622011
+External: +0.000000
+XC: -495.843882
+Entropy (-ST): -0.000031
+Local: +10.104051
+SIC: +0.000000
+--------------------------
+Free energy: +60.167993
+Extrapolated: +60.168008
+
+Spin contamination: 0.000002 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.92125 1.00000 -68.92125 1.00000
+ 1 -67.19225 1.00000 -67.19225 1.00000
+ 2 -67.19211 1.00000 -67.19211 1.00000
+ 3 -67.17450 1.00000 -67.17450 1.00000
+ 4 -67.17436 1.00000 -67.17436 1.00000
+ 5 -67.17411 1.00000 -67.17411 1.00000
+ 6 -67.17344 1.00000 -67.17344 1.00000
+ 7 -66.79344 1.00000 -66.79344 1.00000
+ 8 -66.79198 1.00000 -66.79198 1.00000
+ 9 -66.79125 1.00000 -66.79125 1.00000
+ 10 -66.79033 1.00000 -66.79033 1.00000
+ 11 -66.78900 1.00000 -66.78900 1.00000
+ 12 -66.78847 1.00000 -66.78847 1.00000
+ 13 -66.78769 1.00000 -66.78769 1.00000
+ 14 -66.78768 1.00000 -66.78768 1.00000
+ 15 -66.76251 1.00000 -66.76251 1.00000
+ 16 -66.76239 1.00000 -66.76239 1.00000
+ 17 -66.76183 1.00000 -66.76183 1.00000
+ 18 -66.76178 1.00000 -66.76178 1.00000
+ 19 -66.67543 1.00000 -66.67543 1.00000
+ 20 -66.67386 1.00000 -66.67386 1.00000
+ 21 -66.67332 1.00000 -66.67332 1.00000
+ 22 -66.67234 1.00000 -66.67234 1.00000
+ 23 -66.66186 1.00000 -66.66186 1.00000
+ 24 -66.66117 1.00000 -66.66117 1.00000
+ 25 -66.65951 1.00000 -66.65951 1.00000
+ 26 -66.65943 1.00000 -66.65943 1.00000
+ 27 -66.65198 1.00000 -66.65198 1.00000
+ 28 -66.65130 1.00000 -66.65130 1.00000
+ 29 -66.65091 1.00000 -66.65091 1.00000
+ 30 -66.65086 1.00000 -66.65086 1.00000
+ 31 -66.64507 1.00000 -66.64507 1.00000
+ 32 -66.64493 1.00000 -66.64493 1.00000
+ 33 -66.64448 1.00000 -66.64448 1.00000
+ 34 -66.64438 1.00000 -66.64438 1.00000
+ 35 -66.59308 1.00000 -66.59308 1.00000
+ 36 -66.59261 1.00000 -66.59261 1.00000
+ 37 -66.59221 1.00000 -66.59221 1.00000
+ 38 -66.59216 1.00000 -66.59216 1.00000
+ 39 -66.57048 1.00000 -66.57048 1.00000
+ 40 -66.57025 1.00000 -66.57025 1.00000
+ 41 -66.50615 1.00000 -66.50615 1.00000
+ 42 -66.50566 1.00000 -66.50566 1.00000
+ 43 -66.50388 1.00000 -66.50388 1.00000
+ 44 -66.50356 1.00000 -66.50356 1.00000
+ 45 -66.47436 1.00000 -66.47436 1.00000
+ 46 -66.47367 1.00000 -66.47367 1.00000
+ 47 -66.47181 1.00000 -66.47181 1.00000
+ 48 -66.47160 1.00000 -66.47160 1.00000
+ 49 -35.67020 1.00000 -35.67020 1.00000
+ 50 -35.66621 1.00000 -35.66621 1.00000
+ 51 -35.66574 1.00000 -35.66574 1.00000
+ 52 -33.99269 1.00000 -33.99269 1.00000
+ 53 -33.98724 1.00000 -33.98724 1.00000
+ 54 -33.97455 1.00000 -33.97455 1.00000
+ 55 -33.97171 1.00000 -33.97171 1.00000
+ 56 -33.96832 1.00000 -33.96832 1.00000
+ 57 -33.96775 1.00000 -33.96775 1.00000
+ 58 -33.90331 1.00000 -33.90331 1.00000
+ 59 -33.90256 1.00000 -33.90256 1.00000
+ 60 -33.89961 1.00000 -33.89961 1.00000
+ 61 -33.89819 1.00000 -33.89819 1.00000
+ 62 -33.88582 1.00000 -33.88582 1.00000
+ 63 -33.88479 1.00000 -33.88479 1.00000
+ 64 -33.88434 1.00000 -33.88434 1.00000
+ 65 -33.88427 1.00000 -33.88427 1.00000
+ 66 -33.88351 1.00000 -33.88351 1.00000
+ 67 -33.88161 1.00000 -33.88161 1.00000
+ 68 -33.88142 1.00000 -33.88142 1.00000
+ 69 -33.87788 1.00000 -33.87788 1.00000
+ 70 -33.57488 1.00000 -33.57488 1.00000
+ 71 -33.56483 1.00000 -33.56483 1.00000
+ 72 -33.56019 1.00000 -33.56019 1.00000
+ 73 -33.55219 1.00000 -33.55219 1.00000
+ 74 -33.54887 1.00000 -33.54887 1.00000
+ 75 -33.54656 1.00000 -33.54656 1.00000
+ 76 -33.54501 1.00000 -33.54501 1.00000
+ 77 -33.54319 1.00000 -33.54319 1.00000
+ 78 -33.54244 1.00000 -33.54244 1.00000
+ 79 -33.53926 1.00000 -33.53926 1.00000
+ 80 -33.53643 1.00000 -33.53643 1.00000
+ 81 -33.53535 1.00000 -33.53535 1.00000
+ 82 -33.53161 1.00000 -33.53161 1.00000
+ 83 -33.53060 1.00000 -33.53060 1.00000
+ 84 -33.52905 1.00000 -33.52905 1.00000
+ 85 -33.52438 1.00000 -33.52438 1.00000
+ 86 -33.52115 1.00000 -33.52115 1.00000
+ 87 -33.51784 1.00000 -33.51784 1.00000
+ 88 -33.51733 1.00000 -33.51733 1.00000
+ 89 -33.51400 1.00000 -33.51400 1.00000
+ 90 -33.51106 1.00000 -33.51106 1.00000
+ 91 -33.51029 1.00000 -33.51029 1.00000
+ 92 -33.50763 1.00000 -33.50763 1.00000
+ 93 -33.50662 1.00000 -33.50662 1.00000
+ 94 -33.50586 1.00000 -33.50586 1.00000
+ 95 -33.50323 1.00000 -33.50323 1.00000
+ 96 -33.49978 1.00000 -33.49978 1.00000
+ 97 -33.49815 1.00000 -33.49815 1.00000
+ 98 -33.48874 1.00000 -33.48874 1.00000
+ 99 -33.48791 1.00000 -33.48791 1.00000
+ 100 -33.48588 1.00000 -33.48588 1.00000
+ 101 -33.48586 1.00000 -33.48586 1.00000
+ 102 -33.48467 1.00000 -33.48467 1.00000
+ 103 -33.48229 1.00000 -33.48229 1.00000
+ 104 -33.47998 1.00000 -33.47998 1.00000
+ 105 -33.47982 1.00000 -33.47982 1.00000
+ 106 -33.44920 1.00000 -33.44920 1.00000
+ 107 -33.44503 1.00000 -33.44503 1.00000
+ 108 -33.44189 1.00000 -33.44189 1.00000
+ 109 -33.44105 1.00000 -33.44105 1.00000
+ 110 -33.43774 1.00000 -33.43774 1.00000
+ 111 -33.43524 1.00000 -33.43524 1.00000
+ 112 -33.42462 1.00000 -33.42462 1.00000
+ 113 -33.42392 1.00000 -33.42392 1.00000
+ 114 -33.42172 1.00000 -33.42172 1.00000
+ 115 -33.42051 1.00000 -33.42051 1.00000
+ 116 -33.41815 1.00000 -33.41815 1.00000
+ 117 -33.41805 1.00000 -33.41805 1.00000
+ 118 -33.41629 1.00000 -33.41629 1.00000
+ 119 -33.41410 1.00000 -33.41410 1.00000
+ 120 -33.40899 1.00000 -33.40899 1.00000
+ 121 -33.40804 1.00000 -33.40804 1.00000
+ 122 -33.40660 1.00000 -33.40660 1.00000
+ 123 -33.40552 1.00000 -33.40552 1.00000
+ 124 -33.40390 1.00000 -33.40390 1.00000
+ 125 -33.39965 1.00000 -33.39965 1.00000
+ 126 -33.39926 1.00000 -33.39926 1.00000
+ 127 -33.39858 1.00000 -33.39858 1.00000
+ 128 -33.39711 1.00000 -33.39711 1.00000
+ 129 -33.39700 1.00000 -33.39700 1.00000
+ 130 -33.39169 1.00000 -33.39169 1.00000
+ 131 -33.39127 1.00000 -33.39127 1.00000
+ 132 -33.39071 1.00000 -33.39071 1.00000
+ 133 -33.38890 1.00000 -33.38890 1.00000
+ 134 -33.38744 1.00000 -33.38744 1.00000
+ 135 -33.38482 1.00000 -33.38482 1.00000
+ 136 -33.38304 1.00000 -33.38304 1.00000
+ 137 -33.37941 1.00000 -33.37941 1.00000
+ 138 -33.37580 1.00000 -33.37580 1.00000
+ 139 -33.37472 1.00000 -33.37472 1.00000
+ 140 -33.37258 1.00000 -33.37258 1.00000
+ 141 -33.37200 1.00000 -33.37200 1.00000
+ 142 -33.37060 1.00000 -33.37060 1.00000
+ 143 -33.36974 1.00000 -33.36974 1.00000
+ 144 -33.36897 1.00000 -33.36897 1.00000
+ 145 -33.36715 1.00000 -33.36715 1.00000
+ 146 -33.36714 1.00000 -33.36714 1.00000
+ 147 -33.36498 1.00000 -33.36498 1.00000
+ 148 -33.36464 1.00000 -33.36464 1.00000
+ 149 -33.36353 1.00000 -33.36353 1.00000
+ 150 -33.36294 1.00000 -33.36294 1.00000
+ 151 -33.35966 1.00000 -33.35966 1.00000
+ 152 -33.35887 1.00000 -33.35887 1.00000
+ 153 -33.35706 1.00000 -33.35706 1.00000
+ 154 -33.33024 1.00000 -33.33024 1.00000
+ 155 -33.32976 1.00000 -33.32976 1.00000
+ 156 -33.32972 1.00000 -33.32972 1.00000
+ 157 -33.32893 1.00000 -33.32893 1.00000
+ 158 -33.32713 1.00000 -33.32713 1.00000
+ 159 -33.32620 1.00000 -33.32620 1.00000
+ 160 -33.32551 1.00000 -33.32551 1.00000
+ 161 -33.32543 1.00000 -33.32543 1.00000
+ 162 -33.32499 1.00000 -33.32499 1.00000
+ 163 -33.32456 1.00000 -33.32456 1.00000
+ 164 -33.32412 1.00000 -33.32412 1.00000
+ 165 -33.32410 1.00000 -33.32410 1.00000
+ 166 -33.30889 1.00000 -33.30889 1.00000
+ 167 -33.30857 1.00000 -33.30857 1.00000
+ 168 -33.30499 1.00000 -33.30499 1.00000
+ 169 -33.30410 1.00000 -33.30410 1.00000
+ 170 -33.30378 1.00000 -33.30378 1.00000
+ 171 -33.30370 1.00000 -33.30370 1.00000
+ 172 -33.24998 1.00000 -33.24998 1.00000
+ 173 -33.24778 1.00000 -33.24778 1.00000
+ 174 -33.24646 1.00000 -33.24646 1.00000
+ 175 -33.24543 1.00000 -33.24543 1.00000
+ 176 -33.24514 1.00000 -33.24514 1.00000
+ 177 -33.24485 1.00000 -33.24485 1.00000
+ 178 -33.24035 1.00000 -33.24035 1.00000
+ 179 -33.23981 1.00000 -33.23981 1.00000
+ 180 -33.23023 1.00000 -33.23023 1.00000
+ 181 -33.22928 1.00000 -33.22928 1.00000
+ 182 -33.22623 1.00000 -33.22623 1.00000
+ 183 -33.22597 1.00000 -33.22597 1.00000
+ 184 -33.22579 1.00000 -33.22579 1.00000
+ 185 -33.22423 1.00000 -33.22423 1.00000
+ 186 -33.21099 1.00000 -33.21099 1.00000
+ 187 -33.21086 1.00000 -33.21086 1.00000
+ 188 -33.21009 1.00000 -33.21009 1.00000
+ 189 -33.20956 1.00000 -33.20956 1.00000
+ 190 -33.20453 1.00000 -33.20453 1.00000
+ 191 -33.20270 1.00000 -33.20270 1.00000
+ 192 -33.20115 1.00000 -33.20115 1.00000
+ 193 -33.20017 1.00000 -33.20017 1.00000
+ 194 -33.19511 1.00000 -33.19511 1.00000
+ 195 -33.19473 1.00000 -33.19473 1.00000
+ 196 -14.35408 1.00000 -14.35408 1.00000
+ 197 -13.92730 1.00000 -13.92730 1.00000
+ 198 -13.88229 1.00000 -13.88229 1.00000
+ 199 -13.85661 1.00000 -13.85661 1.00000
+ 200 -13.84415 1.00000 -13.84415 1.00000
+ 201 -13.84033 1.00000 -13.84033 1.00000
+ 202 -13.81947 1.00000 -13.81947 1.00000
+ 203 -13.77152 1.00000 -13.77152 1.00000
+ 204 -13.74226 1.00000 -13.74226 1.00000
+ 205 -13.72219 1.00000 -13.72219 1.00000
+ 206 -13.69583 1.00000 -13.69583 1.00000
+ 207 -13.67210 1.00000 -13.67210 1.00000
+ 208 -13.59582 1.00000 -13.59582 1.00000
+ 209 -13.58636 1.00000 -13.58636 1.00000
+ 210 -13.54477 1.00000 -13.54477 1.00000
+ 211 -13.53230 1.00000 -13.53230 1.00000
+ 212 -13.50461 1.00000 -13.50461 1.00000
+ 213 -13.43959 1.00000 -13.43959 1.00000
+ 214 -13.41887 1.00000 -13.41887 1.00000
+ 215 -13.35946 1.00000 -13.35946 1.00000
+ 216 -13.35640 1.00000 -13.35640 1.00000
+ 217 -13.34219 1.00000 -13.34219 1.00000
+ 218 -13.33389 1.00000 -13.33389 1.00000
+ 219 -13.33345 1.00000 -13.33345 1.00000
+ 220 -13.32735 1.00000 -13.32735 1.00000
+ 221 -13.31567 1.00000 -13.31567 1.00000
+ 222 -13.29554 1.00000 -13.29554 1.00000
+ 223 -13.27819 1.00000 -13.27819 1.00000
+ 224 -13.25715 1.00000 -13.25715 1.00000
+ 225 -13.25633 1.00000 -13.25633 1.00000
+ 226 -13.22180 1.00000 -13.22180 1.00000
+ 227 -13.20717 1.00000 -13.20717 1.00000
+ 228 -13.19947 1.00000 -13.19947 1.00000
+ 229 -13.19613 1.00000 -13.19613 1.00000
+ 230 -13.18928 1.00000 -13.18928 1.00000
+ 231 -13.16895 1.00000 -13.16895 1.00000
+ 232 -13.14659 1.00000 -13.14659 1.00000
+ 233 -13.14211 1.00000 -13.14211 1.00000
+ 234 -13.12797 1.00000 -13.12797 1.00000
+ 235 -13.11888 1.00000 -13.11888 1.00000
+ 236 -13.10436 1.00000 -13.10436 1.00000
+ 237 -13.10320 1.00000 -13.10320 1.00000
+ 238 -13.10145 1.00000 -13.10145 1.00000
+ 239 -13.05408 1.00000 -13.05408 1.00000
+ 240 -13.02881 1.00000 -13.02881 1.00000
+ 241 -13.01166 1.00000 -13.01166 1.00000
+ 242 -12.97092 1.00000 -12.97092 1.00000
+ 243 0.43758 1.00000 0.43758 1.00000
+ 244 0.44941 1.00000 0.44941 1.00000
+ 245 0.45171 1.00000 0.45171 1.00000
+ 246 0.53317 1.00000 0.53317 1.00000
+ 247 0.92790 1.00000 0.92790 1.00000
+ 248 0.93379 1.00000 0.93379 1.00000
+ 249 0.93550 1.00000 0.93550 1.00000
+ 250 0.95354 1.00000 0.95354 1.00000
+ 251 1.25358 1.00000 1.25358 1.00000
+ 252 1.27759 1.00000 1.27759 1.00000
+ 253 1.37758 1.00000 1.37758 1.00000
+ 254 1.39837 1.00000 1.39837 1.00000
+ 255 1.39891 1.00000 1.39891 1.00000
+ 256 1.49809 1.00000 1.49809 1.00000
+ 257 1.51124 1.00000 1.51124 1.00000
+ 258 1.52111 1.00000 1.52111 1.00000
+ 259 1.54512 1.00000 1.54512 1.00000
+ 260 1.58968 1.00000 1.58968 1.00000
+ 261 1.58979 1.00000 1.58979 1.00000
+ 262 1.60040 1.00000 1.60040 1.00000
+ 263 1.62493 1.00000 1.62493 1.00000
+ 264 1.65110 1.00000 1.65110 1.00000
+ 265 1.65327 1.00000 1.65327 1.00000
+ 266 1.66248 1.00000 1.66248 1.00000
+ 267 1.69194 1.00000 1.69194 1.00000
+ 268 1.70241 1.00000 1.70241 1.00000
+ 269 1.74235 1.00000 1.74235 1.00000
+ 270 1.77125 1.00000 1.77125 1.00000
+ 271 1.80385 1.00000 1.80385 1.00000
+ 272 1.85862 1.00000 1.85862 1.00000
+ 273 1.86015 1.00000 1.86015 1.00000
+ 274 1.87851 1.00000 1.87851 1.00000
+ 275 1.88701 1.00000 1.88701 1.00000
+ 276 1.98504 1.00000 1.98504 1.00000
+ 277 2.06744 1.00000 2.06744 1.00000
+ 278 2.11254 1.00000 2.11254 1.00000
+ 279 2.14878 1.00000 2.14878 1.00000
+ 280 2.18217 1.00000 2.18217 1.00000
+ 281 2.21403 1.00000 2.21403 1.00000
+ 282 2.26076 1.00000 2.26076 1.00000
+ 283 2.32307 1.00000 2.32307 1.00000
+ 284 2.38886 1.00000 2.38886 1.00000
+ 285 2.44709 1.00000 2.44709 1.00000
+ 286 2.48054 1.00000 2.48054 1.00000
+ 287 2.51183 1.00000 2.51183 1.00000
+ 288 2.52460 1.00000 2.52460 1.00000
+ 289 2.56009 1.00000 2.56009 1.00000
+ 290 2.57248 1.00000 2.57248 1.00000
+ 291 2.61445 1.00000 2.61445 1.00000
+ 292 2.69292 1.00000 2.69292 1.00000
+ 293 2.72533 1.00000 2.72533 1.00000
+ 294 2.73901 1.00000 2.73901 1.00000
+ 295 2.80393 1.00000 2.80393 1.00000
+ 296 2.83575 1.00000 2.83575 1.00000
+ 297 2.86240 1.00000 2.86240 1.00000
+ 298 2.89313 1.00000 2.89313 1.00000
+ 299 2.97716 1.00000 2.97716 1.00000
+ 300 3.03195 1.00000 3.03195 1.00000
+ 301 3.05212 1.00000 3.05212 1.00000
+ 302 3.17146 1.00000 3.17146 1.00000
+ 303 3.24237 1.00000 3.24237 1.00000
+ 304 3.27235 1.00000 3.27235 1.00000
+ 305 3.38521 1.00000 3.38521 1.00000
+ 306 3.38697 1.00000 3.38697 1.00000
+ 307 3.44797 1.00000 3.44797 1.00000
+ 308 3.44896 1.00000 3.44896 1.00000
+ 309 3.49312 1.00000 3.49312 1.00000
+ 310 3.62133 1.00000 3.62133 1.00000
+ 311 3.64204 1.00000 3.64204 1.00000
+ 312 3.66448 1.00000 3.66448 1.00000
+ 313 3.74729 1.00000 3.74729 1.00000
+ 314 4.01856 1.00000 4.01856 1.00000
+ 315 4.04915 1.00000 4.04915 1.00000
+ 316 4.07138 1.00000 4.07138 1.00000
+ 317 4.12669 1.00000 4.12669 1.00000
+ 318 4.12701 1.00000 4.12701 1.00000
+ 319 4.14428 1.00000 4.14428 1.00000
+ 320 4.14547 1.00000 4.14547 1.00000
+ 321 4.15642 1.00000 4.15642 1.00000
+ 322 4.18291 1.00000 4.18291 1.00000
+ 323 4.19934 1.00000 4.19934 1.00000
+ 324 4.21094 1.00000 4.21094 1.00000
+ 325 4.22894 1.00000 4.22894 1.00000
+ 326 4.24251 1.00000 4.24251 1.00000
+ 327 4.27140 1.00000 4.27140 1.00000
+ 328 4.32905 1.00000 4.32905 1.00000
+ 329 4.34993 1.00000 4.34993 1.00000
+ 330 4.35753 1.00000 4.35753 1.00000
+ 331 4.37444 1.00000 4.37444 1.00000
+ 332 4.40047 1.00000 4.40047 1.00000
+ 333 4.41005 1.00000 4.41005 1.00000
+ 334 4.41161 1.00000 4.41161 1.00000
+ 335 4.41200 1.00000 4.41200 1.00000
+ 336 4.41974 1.00000 4.41974 1.00000
+ 337 4.43968 1.00000 4.43968 1.00000
+ 338 4.44324 1.00000 4.44324 1.00000
+ 339 4.46487 1.00000 4.46487 1.00000
+ 340 4.47024 1.00000 4.47024 1.00000
+ 341 4.50651 1.00000 4.50651 1.00000
+ 342 4.51384 1.00000 4.51384 1.00000
+ 343 4.53130 1.00000 4.53130 1.00000
+ 344 4.54226 1.00000 4.54226 1.00000
+ 345 4.56325 1.00000 4.56325 1.00000
+ 346 4.57273 1.00000 4.57273 1.00000
+ 347 4.59698 1.00000 4.59698 1.00000
+ 348 4.64993 1.00000 4.64993 1.00000
+ 349 4.65573 1.00000 4.65573 1.00000
+ 350 4.66133 1.00000 4.66133 1.00000
+ 351 4.69413 1.00000 4.69413 1.00000
+ 352 4.69981 1.00000 4.69981 1.00000
+ 353 4.73072 1.00000 4.73072 1.00000
+ 354 4.74693 1.00000 4.74693 1.00000
+ 355 4.75672 1.00000 4.75672 1.00000
+ 356 4.76862 1.00000 4.76862 1.00000
+ 357 4.77397 1.00000 4.77397 1.00000
+ 358 4.78366 1.00000 4.78366 1.00000
+ 359 4.81248 1.00000 4.81248 1.00000
+ 360 4.81429 1.00000 4.81429 1.00000
+ 361 4.85155 1.00000 4.85155 1.00000
+ 362 4.85450 1.00000 4.85450 1.00000
+ 363 4.92740 1.00000 4.92740 1.00000
+ 364 4.98572 1.00000 4.98572 1.00000
+ 365 4.98650 1.00000 4.98650 1.00000
+ 366 4.98872 1.00000 4.98872 1.00000
+ 367 4.99411 1.00000 4.99411 1.00000
+ 368 5.00963 1.00000 5.00963 1.00000
+ 369 5.01168 1.00000 5.01168 1.00000
+ 370 5.07189 1.00000 5.07189 1.00000
+ 371 5.07937 1.00000 5.07937 1.00000
+ 372 5.11837 1.00000 5.11837 1.00000
+ 373 5.19859 1.00000 5.19859 1.00000
+ 374 5.20243 1.00000 5.20243 1.00000
+ 375 5.22112 1.00000 5.22112 1.00000
+ 376 5.22890 1.00000 5.22890 1.00000
+ 377 5.29445 1.00000 5.29445 1.00000
+ 378 5.29734 1.00000 5.29734 1.00000
+ 379 5.34749 1.00000 5.34749 1.00000
+ 380 5.43581 1.00000 5.43581 1.00000
+ 381 5.45045 1.00000 5.45045 1.00000
+ 382 5.45282 1.00000 5.45282 1.00000
+ 383 5.47508 1.00000 5.47508 1.00000
+ 384 7.00288 0.99999 7.00288 0.99999
+ 385 9.40665 0.00001 9.40665 0.00001
+ 386 10.47292 0.00000 10.47292 0.00000
+ 387 10.55235 0.00000 10.55235 0.00000
+ 388 10.60535 0.00000 10.60535 0.00000
+ 389 11.80628 0.00000 11.80628 0.00000
+ 390 12.04824 0.00000 12.04824 0.00000
+ 391 12.31103 0.00000 12.31103 0.00000
+ 392 12.42425 0.00000 12.42425 0.00000
+ 393 12.44706 0.00000 12.44706 0.00000
+ 394 12.54484 0.00000 12.54484 0.00000
+ 395 12.62297 0.00000 12.62297 0.00000
+ 396 12.67914 0.00000 12.67914 0.00000
+ 397 12.69300 0.00000 12.69300 0.00000
+ 398 12.87549 0.00000 12.87549 0.00000
+ 399 13.01301 0.00000 13.01301 0.00000
+ 400 13.06559 0.00000 13.06559 0.00000
+ 401 13.28976 0.00000 13.28976 0.00000
+ 402 13.29167 0.00000 13.29167 0.00000
+ 403 13.52239 0.00000 13.52239 0.00000
+ 404 13.72858 0.00000 13.72858 0.00000
+ 405 13.79014 0.00000 13.79014 0.00000
+ 406 14.00001 0.00000 14.00001 0.00000
+ 407 14.04048 0.00000 14.04048 0.00000
+ 408 14.04975 0.00000 14.04975 0.00000
+ 409 14.08678 0.00000 14.08678 0.00000
+ 410 14.10785 0.00000 14.10785 0.00000
+ 411 14.11992 0.00000 14.11992 0.00000
+ 412 14.18119 0.00000 14.18119 0.00000
+ 413 14.39905 0.00000 14.39905 0.00000
+ 414 14.50183 0.00000 14.50183 0.00000
+ 415 14.51624 0.00000 14.51624 0.00000
+ 416 14.73270 0.00000 14.73270 0.00000
+ 417 14.75353 0.00000 14.75353 0.00000
+ 418 14.83742 0.00000 14.83742 0.00000
+ 419 14.90579 0.00000 14.90579 0.00000
+ 420 14.91905 0.00000 14.91905 0.00000
+ 421 15.03147 0.00000 15.03147 0.00000
+ 422 15.06677 0.00000 15.06677 0.00000
+ 423 15.13824 0.00000 15.13824 0.00000
+ 424 15.25931 0.00000 15.25931 0.00000
+ 425 15.28497 0.00000 15.28497 0.00000
+ 426 15.38592 0.00000 15.38592 0.00000
+ 427 15.42351 0.00000 15.42351 0.00000
+ 428 15.45830 0.00000 15.45830 0.00000
+ 429 15.48730 0.00000 15.48730 0.00000
+ 430 15.50928 0.00000 15.50928 0.00000
+ 431 15.58834 0.00000 15.58834 0.00000
+ 432 15.69035 0.00000 15.69035 0.00000
+ 433 15.70510 0.00000 15.70510 0.00000
+ 434 15.76215 0.00000 15.76215 0.00000
+ 435 15.90462 0.00000 15.90462 0.00000
+ 436 15.90782 0.00000 15.90782 0.00000
+ 437 15.98658 0.00000 15.98658 0.00000
+ 438 16.26424 0.00000 16.26424 0.00000
+ 439 16.31624 0.00000 16.31624 0.00000
+ 440 16.35729 0.00000 16.35729 0.00000
+ 441 16.36837 0.00000 16.36837 0.00000
+ 442 16.41476 0.00000 16.41476 0.00000
+ 443 16.45054 0.00000 16.45054 0.00000
+ 444 16.48515 0.00000 16.48515 0.00000
+ 445 16.52378 0.00000 16.52378 0.00000
+ 446 16.52666 0.00000 16.52666 0.00000
+ 447 16.60189 0.00000 16.60189 0.00000
+ 448 16.63690 0.00000 16.63690 0.00000
+ 449 16.72843 0.00000 16.72843 0.00000
+ 450 16.75428 0.00000 16.75428 0.00000
+ 451 16.77185 0.00000 16.77185 0.00000
+ 452 16.89276 0.00000 16.89276 0.00000
+ 453 16.97505 0.00000 16.97505 0.00000
+ 454 16.99029 0.00000 16.99029 0.00000
+ 455 17.01846 0.00000 17.01846 0.00000
+ 456 17.11139 0.00000 17.11160 0.00000
+ 457 17.13678 0.00000 17.13678 0.00000
+ 458 17.13752 0.00000 17.13752 0.00000
+ 459 17.14007 0.00000 17.14007 0.00000
+ 460 17.21086 0.00000 17.21086 0.00000
+ 461 17.23738 0.00000 17.23738 0.00000
+ 462 17.31523 0.00000 17.31520 0.00000
+ 463 17.31693 0.00000 17.31693 0.00000
+ 464 17.45832 0.00000 17.45837 0.00000
+ 465 17.50115 0.00000 17.60036 0.00000
+
+Fermi level: 8.20476
+
+Gap: 2.404 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01676 -0.03146 -0.05937
+ 1 Mg 0.02551 0.06050 -0.02470
+ 2 Mg -0.01018 0.02628 0.03981
+ 3 Mg 0.00187 -0.05004 0.01768
+ 4 Mg -0.02551 -0.06050 0.02470
+ 5 Mg -0.00893 0.01124 0.08151
+ 6 Mg 0.01676 0.03146 0.05938
+ 7 Mg 0.00299 0.04563 -0.01622
+ 8 Mg -0.06911 -0.02443 -0.03842
+ 9 Mg -0.00187 0.05004 -0.01768
+ 10 Mg 0.03693 0.05322 -0.01082
+ 11 Mg 0.01018 -0.02628 -0.03981
+ 12 Mg 0.04626 -0.00648 -0.04046
+ 13 Mg 0.04092 -0.04006 -0.03216
+ 14 Mg -0.05880 0.09693 -0.07684
+ 15 Mg 0.01801 -0.01167 0.01160
+ 16 Mg 0.02649 -0.04065 -0.00006
+ 17 Mg 0.03281 0.03417 0.05052
+ 18 Mg 0.01853 -0.03408 0.02313
+ 19 Mg -0.00356 0.01411 -0.01958
+ 20 Mg -0.00981 0.02984 -0.00863
+ 21 Mg 0.04232 -0.00927 -0.02744
+ 22 Mg 0.05499 0.02360 -0.01544
+ 23 Mg -0.03139 -0.03331 -0.01686
+ 24 Mg -0.01629 0.03583 -0.01854
+ 25 Mg 0.04153 0.02344 -0.01885
+ 26 Mg 0.04855 -0.04799 -0.01619
+ 27 Mg 0.00356 -0.01411 0.01958
+ 28 Mg -0.01853 0.03408 -0.02313
+ 29 Mg -0.02649 0.04065 0.00006
+ 30 Mg -0.01801 0.01167 -0.01160
+ 31 Mg 0.05880 -0.09693 0.07684
+ 32 Mg -0.02639 0.04590 -0.00414
+ 33 Mg -0.04153 -0.02344 0.01885
+ 34 Mg 0.01629 -0.03583 0.01854
+ 35 Mg -0.05499 -0.02360 0.01544
+ 36 Mg -0.04232 0.00927 0.02744
+ 37 Mg 0.00981 -0.02984 0.00863
+ 38 Mg 0.06911 0.02443 0.03843
+ 39 Mg -0.00299 -0.04563 0.01622
+ 40 Mg -0.04855 0.04799 0.01619
+ 41 Mg 0.00893 -0.01124 -0.08151
+ 42 Mg -0.04092 0.04006 0.03216
+ 43 Mg -0.04626 0.00648 0.04046
+ 44 Mg 0.02639 -0.04590 0.00414
+ 45 Mg -0.03693 -0.05322 0.01082
+ 46 Mg -0.03281 -0.03417 -0.05052
+ 47 Mg 0.03139 0.03331 0.01686
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O -0.03910 0.03997 0.04759
+ 50 O 0.05959 -0.04506 -0.00112
+ 51 O 0.05541 -0.02842 0.06047
+ 52 O -0.00720 0.02720 0.03226
+ 53 O 0.06399 0.01082 -0.03533
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O -0.00443 0.01343 -0.04035
+ 56 O 0.00721 -0.02720 -0.03226
+ 57 O -0.00995 -0.06433 -0.03278
+ 58 O 0.00080 0.00014 -0.00044
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O 0.03460 -0.00833 0.02370
+ 61 O -0.05959 0.04506 0.00112
+ 62 O 0.00586 0.06364 0.03504
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.03910 -0.03997 -0.04759
+ 65 O -0.09029 -0.01526 0.04985
+ 66 O -0.03460 0.00833 -0.02370
+ 67 O -0.03018 -0.00486 -0.05616
+ 68 O 0.03960 -0.05783 0.03328
+ 69 O -0.05542 0.02842 -0.06047
+ 70 O 0.01067 0.00180 -0.00589
+ 71 O 0.00443 -0.01343 0.04035
+ 72 O -0.01401 0.00402 -0.02414
+ 73 O -0.02242 0.06073 -0.04276
+ 74 O -0.06399 -0.01082 0.03533
+ 75 O -0.04882 -0.05483 0.00095
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.02342 -0.03237 -0.01535
+ 78 O 0.02242 -0.06073 0.04276
+ 79 O 0.01401 -0.00402 0.02414
+ 80 O -0.00080 -0.00013 0.00044
+ 81 O -0.02957 0.03278 -0.07474
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O 0.01930 0.05840 -0.04243
+ 84 O -0.03959 0.05783 -0.03328
+ 85 O 0.03018 0.00486 0.05616
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O 0.09029 0.01526 -0.04985
+ 88 O -0.01930 -0.05840 0.04243
+ 89 O -0.00586 -0.06364 -0.03504
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O -0.01067 -0.00180 0.00589
+ 92 O 0.02342 0.03237 0.01535
+ 93 O 0.00995 0.06433 0.03278
+ 94 O 0.04882 0.05483 -0.00095
+ 95 O 0.02957 -0.03278 0.07474
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg MgO
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.277340 0.133303 7.792874 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.574526 -2.174974 7.114441 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.179524 5.254672 7.785110 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.414286 2.913649 7.065453 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.855800 0.141351 7.829577 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.675033 0.578194 6.338299 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.558614 -2.166926 7.151143 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006919 -1.729540 5.719834 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.502077 -1.284254 4.269917 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023165 5.220844 7.878565 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.610736 5.657223 6.445257 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.742073 2.879820 7.158908 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.839805 3.350117 5.674550 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.822897 3.770290 4.275774 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.471601 0.517630 6.447025 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.882724 0.965136 4.988247 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.741000 1.434088 3.547341 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.191818 -1.721834 5.697476 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579482 -1.319550 4.268503 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007142 -0.817136 2.830618 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570848 5.671975 6.393571 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.129258 6.222636 5.264630 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.550741 6.535409 3.550615 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.326935 3.316742 5.731929 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.858637 3.516377 4.443443 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.127705 4.023532 2.782686 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019766 1.014220 4.978797 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.444593 1.398171 3.573961 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857969 1.900585 2.136076 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.178450 -0.853053 2.857238 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.554727 -0.384101 1.416332 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.034150 0.063405 -0.042446 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.211928 6.105736 4.988519 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.846431 6.725619 3.621893 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.139912 7.232775 1.961136 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.269466 4.213742 2.853964 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.847984 4.526515 1.139949 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852122 5.077176 0.011008 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.939528 1.865290 2.134662 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.444370 2.310576 0.684745 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730036 -0.433185 1.425782 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.112483 0.002841 0.066280 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.208180 6.978861 2.128805 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.558530 7.399034 0.730029 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.819149 4.643415 1.416060 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.329461 5.091928 -0.040678 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.557984 2.302869 0.707103 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704142 7.432409 0.672650 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.307906 -0.204408 4.623733 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.471224 7.766330 3.926686 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.388670 4.946050 4.612554 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.084219 2.610782 3.933912 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.804363 -0.135962 4.595166 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.819705 7.671034 3.892833 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.946858 8.138370 2.470667 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.264290 8.541180 1.122146 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.636687 4.952666 4.580240 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.030263 2.654159 3.896386 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.559854 2.982821 2.477893 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.087230 3.498149 1.068730 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.870455 0.785443 1.780846 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.847836 1.157496 0.370751 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.688462 8.094992 2.508193 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.942686 8.724649 0.963764 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.677582 6.399932 8.144530 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.669944 5.803101 1.792025 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014524 6.245957 0.356370 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.538431 3.078117 2.511746 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.012343 3.512392 1.097804 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.592059 1.294192 8.237728 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.241814 0.716997 1.809412 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.710762 1.221749 0.355879 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.490976 6.374054 8.232899 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.282842 6.840301 6.706290 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.706383 7.236759 5.306775 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.355413 5.796485 1.824339 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.847555 6.228636 0.402233 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484319 1.285046 8.022804 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.197319 1.734561 6.799487 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661412 2.024502 5.440815 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.410385 -0.576460 6.033828 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953131 6.849447 6.921214 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.368504 7.251002 5.335849 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295798 4.503194 6.048209 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.053525 1.760439 6.711119 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.545565 2.207971 5.282433 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.726689 -0.640713 6.048700 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.871170 4.520515 6.002346 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:31:26 60.161514 -4.19 -0.0000
+iter: 2 18:31:31 60.161452 -5.26 -3.95 -0.0000
+iter: 3 18:31:35 60.161515c -6.25 -3.97 -0.0000
+iter: 4 18:31:40 60.161565c -6.17 -4.08c -0.0000
+iter: 5 18:31:44 60.161581c -7.12 -4.40c -0.0000
+iter: 6 18:31:49 60.161582c -7.61c -4.72c -0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (-0.193385, -7.603843, -2.678494) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.885106
+Potential: +1790.786122
+External: +0.000000
+XC: -495.846506
+Entropy (-ST): -0.000029
+Local: +10.107086
+SIC: +0.000000
+--------------------------
+Free energy: +60.161567
+Extrapolated: +60.161582
+
+Spin contamination: 0.000008 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.93970 1.00000 -68.93970 1.00000
+ 1 -67.19452 1.00000 -67.19452 1.00000
+ 2 -67.19439 1.00000 -67.19439 1.00000
+ 3 -67.18327 1.00000 -67.18327 1.00000
+ 4 -67.18317 1.00000 -67.18317 1.00000
+ 5 -67.18290 1.00000 -67.18290 1.00000
+ 6 -67.18224 1.00000 -67.18224 1.00000
+ 7 -66.78455 1.00000 -66.78455 1.00000
+ 8 -66.78335 1.00000 -66.78335 1.00000
+ 9 -66.78294 1.00000 -66.78294 1.00000
+ 10 -66.78247 1.00000 -66.78247 1.00000
+ 11 -66.77932 1.00000 -66.77932 1.00000
+ 12 -66.77853 1.00000 -66.77853 1.00000
+ 13 -66.77740 1.00000 -66.77740 1.00000
+ 14 -66.77695 1.00000 -66.77695 1.00000
+ 15 -66.75424 1.00000 -66.75424 1.00000
+ 16 -66.75412 1.00000 -66.75412 1.00000
+ 17 -66.75356 1.00000 -66.75356 1.00000
+ 18 -66.75351 1.00000 -66.75351 1.00000
+ 19 -66.67281 1.00000 -66.67281 1.00000
+ 20 -66.67100 1.00000 -66.67100 1.00000
+ 21 -66.67046 1.00000 -66.67046 1.00000
+ 22 -66.66945 1.00000 -66.66945 1.00000
+ 23 -66.66897 1.00000 -66.66897 1.00000
+ 24 -66.66851 1.00000 -66.66851 1.00000
+ 25 -66.66685 1.00000 -66.66685 1.00000
+ 26 -66.66675 1.00000 -66.66675 1.00000
+ 27 -66.65945 1.00000 -66.65945 1.00000
+ 28 -66.65903 1.00000 -66.65903 1.00000
+ 29 -66.65855 1.00000 -66.65855 1.00000
+ 30 -66.65854 1.00000 -66.65854 1.00000
+ 31 -66.64351 1.00000 -66.64351 1.00000
+ 32 -66.64337 1.00000 -66.64337 1.00000
+ 33 -66.64282 1.00000 -66.64282 1.00000
+ 34 -66.64278 1.00000 -66.64278 1.00000
+ 35 -66.59235 1.00000 -66.59235 1.00000
+ 36 -66.59187 1.00000 -66.59187 1.00000
+ 37 -66.59148 1.00000 -66.59148 1.00000
+ 38 -66.59143 1.00000 -66.59143 1.00000
+ 39 -66.56836 1.00000 -66.56836 1.00000
+ 40 -66.56813 1.00000 -66.56813 1.00000
+ 41 -66.51738 1.00000 -66.51738 1.00000
+ 42 -66.51710 1.00000 -66.51710 1.00000
+ 43 -66.49952 1.00000 -66.49952 1.00000
+ 44 -66.49942 1.00000 -66.49942 1.00000
+ 45 -66.47620 1.00000 -66.47620 1.00000
+ 46 -66.47551 1.00000 -66.47551 1.00000
+ 47 -66.47374 1.00000 -66.47374 1.00000
+ 48 -66.47353 1.00000 -66.47353 1.00000
+ 49 -35.68903 1.00000 -35.68903 1.00000
+ 50 -35.68482 1.00000 -35.68482 1.00000
+ 51 -35.68419 1.00000 -35.68419 1.00000
+ 52 -33.99525 1.00000 -33.99525 1.00000
+ 53 -33.98963 1.00000 -33.98963 1.00000
+ 54 -33.98337 1.00000 -33.98337 1.00000
+ 55 -33.98063 1.00000 -33.98063 1.00000
+ 56 -33.97718 1.00000 -33.97718 1.00000
+ 57 -33.97663 1.00000 -33.97663 1.00000
+ 58 -33.90590 1.00000 -33.90590 1.00000
+ 59 -33.90477 1.00000 -33.90477 1.00000
+ 60 -33.90232 1.00000 -33.90232 1.00000
+ 61 -33.90025 1.00000 -33.90025 1.00000
+ 62 -33.89434 1.00000 -33.89434 1.00000
+ 63 -33.89346 1.00000 -33.89346 1.00000
+ 64 -33.89294 1.00000 -33.89294 1.00000
+ 65 -33.89264 1.00000 -33.89264 1.00000
+ 66 -33.89152 1.00000 -33.89152 1.00000
+ 67 -33.89007 1.00000 -33.89007 1.00000
+ 68 -33.88992 1.00000 -33.88992 1.00000
+ 69 -33.88633 1.00000 -33.88633 1.00000
+ 70 -33.56514 1.00000 -33.56514 1.00000
+ 71 -33.55507 1.00000 -33.55507 1.00000
+ 72 -33.55100 1.00000 -33.55100 1.00000
+ 73 -33.54380 1.00000 -33.54380 1.00000
+ 74 -33.54123 1.00000 -33.54123 1.00000
+ 75 -33.53792 1.00000 -33.53792 1.00000
+ 76 -33.53447 1.00000 -33.53447 1.00000
+ 77 -33.53396 1.00000 -33.53396 1.00000
+ 78 -33.53306 1.00000 -33.53306 1.00000
+ 79 -33.53279 1.00000 -33.53279 1.00000
+ 80 -33.52769 1.00000 -33.52769 1.00000
+ 81 -33.52725 1.00000 -33.52725 1.00000
+ 82 -33.52514 1.00000 -33.52514 1.00000
+ 83 -33.51965 1.00000 -33.51965 1.00000
+ 84 -33.51797 1.00000 -33.51797 1.00000
+ 85 -33.51433 1.00000 -33.51433 1.00000
+ 86 -33.51186 1.00000 -33.51186 1.00000
+ 87 -33.50996 1.00000 -33.50996 1.00000
+ 88 -33.50945 1.00000 -33.50945 1.00000
+ 89 -33.50809 1.00000 -33.50809 1.00000
+ 90 -33.50402 1.00000 -33.50402 1.00000
+ 91 -33.50200 1.00000 -33.50200 1.00000
+ 92 -33.49653 1.00000 -33.49653 1.00000
+ 93 -33.49636 1.00000 -33.49636 1.00000
+ 94 -33.49557 1.00000 -33.49557 1.00000
+ 95 -33.49421 1.00000 -33.49421 1.00000
+ 96 -33.49157 1.00000 -33.49157 1.00000
+ 97 -33.48544 1.00000 -33.48544 1.00000
+ 98 -33.48124 1.00000 -33.48124 1.00000
+ 99 -33.48007 1.00000 -33.48007 1.00000
+ 100 -33.47817 1.00000 -33.47817 1.00000
+ 101 -33.47811 1.00000 -33.47811 1.00000
+ 102 -33.47623 1.00000 -33.47623 1.00000
+ 103 -33.47410 1.00000 -33.47410 1.00000
+ 104 -33.47228 1.00000 -33.47228 1.00000
+ 105 -33.47190 1.00000 -33.47190 1.00000
+ 106 -33.45237 1.00000 -33.45237 1.00000
+ 107 -33.44765 1.00000 -33.44765 1.00000
+ 108 -33.44742 1.00000 -33.44742 1.00000
+ 109 -33.44048 1.00000 -33.44048 1.00000
+ 110 -33.43755 1.00000 -33.43755 1.00000
+ 111 -33.43400 1.00000 -33.43400 1.00000
+ 112 -33.43073 1.00000 -33.43073 1.00000
+ 113 -33.42706 1.00000 -33.42706 1.00000
+ 114 -33.42702 1.00000 -33.42702 1.00000
+ 115 -33.42146 1.00000 -33.42146 1.00000
+ 116 -33.41922 1.00000 -33.41922 1.00000
+ 117 -33.41845 1.00000 -33.41845 1.00000
+ 118 -33.41830 1.00000 -33.41830 1.00000
+ 119 -33.41564 1.00000 -33.41564 1.00000
+ 120 -33.41446 1.00000 -33.41446 1.00000
+ 121 -33.41348 1.00000 -33.41348 1.00000
+ 122 -33.41327 1.00000 -33.41327 1.00000
+ 123 -33.41043 1.00000 -33.41043 1.00000
+ 124 -33.40758 1.00000 -33.40758 1.00000
+ 125 -33.40355 1.00000 -33.40355 1.00000
+ 126 -33.40151 1.00000 -33.40151 1.00000
+ 127 -33.39979 1.00000 -33.39979 1.00000
+ 128 -33.39924 1.00000 -33.39924 1.00000
+ 129 -33.39726 1.00000 -33.39726 1.00000
+ 130 -33.39413 1.00000 -33.39413 1.00000
+ 131 -33.39167 1.00000 -33.39167 1.00000
+ 132 -33.39017 1.00000 -33.39017 1.00000
+ 133 -33.38995 1.00000 -33.38995 1.00000
+ 134 -33.38851 1.00000 -33.38851 1.00000
+ 135 -33.38821 1.00000 -33.38821 1.00000
+ 136 -33.38389 1.00000 -33.38389 1.00000
+ 137 -33.38310 1.00000 -33.38310 1.00000
+ 138 -33.38119 1.00000 -33.38119 1.00000
+ 139 -33.37890 1.00000 -33.37890 1.00000
+ 140 -33.37626 1.00000 -33.37626 1.00000
+ 141 -33.37600 1.00000 -33.37600 1.00000
+ 142 -33.37225 1.00000 -33.37225 1.00000
+ 143 -33.37041 1.00000 -33.37041 1.00000
+ 144 -33.37008 1.00000 -33.37008 1.00000
+ 145 -33.36892 1.00000 -33.36892 1.00000
+ 146 -33.36729 1.00000 -33.36729 1.00000
+ 147 -33.36701 1.00000 -33.36701 1.00000
+ 148 -33.36662 1.00000 -33.36662 1.00000
+ 149 -33.36594 1.00000 -33.36594 1.00000
+ 150 -33.36570 1.00000 -33.36570 1.00000
+ 151 -33.36239 1.00000 -33.36239 1.00000
+ 152 -33.36169 1.00000 -33.36169 1.00000
+ 153 -33.36057 1.00000 -33.36057 1.00000
+ 154 -33.32969 1.00000 -33.32969 1.00000
+ 155 -33.32912 1.00000 -33.32912 1.00000
+ 156 -33.32912 1.00000 -33.32912 1.00000
+ 157 -33.32837 1.00000 -33.32837 1.00000
+ 158 -33.32640 1.00000 -33.32640 1.00000
+ 159 -33.32540 1.00000 -33.32540 1.00000
+ 160 -33.32488 1.00000 -33.32488 1.00000
+ 161 -33.32486 1.00000 -33.32486 1.00000
+ 162 -33.32422 1.00000 -33.32422 1.00000
+ 163 -33.32405 1.00000 -33.32405 1.00000
+ 164 -33.32362 1.00000 -33.32362 1.00000
+ 165 -33.32348 1.00000 -33.32348 1.00000
+ 166 -33.30693 1.00000 -33.30693 1.00000
+ 167 -33.30656 1.00000 -33.30656 1.00000
+ 168 -33.30294 1.00000 -33.30294 1.00000
+ 169 -33.30196 1.00000 -33.30196 1.00000
+ 170 -33.30169 1.00000 -33.30169 1.00000
+ 171 -33.30163 1.00000 -33.30163 1.00000
+ 172 -33.25718 1.00000 -33.25718 1.00000
+ 173 -33.25634 1.00000 -33.25634 1.00000
+ 174 -33.25459 1.00000 -33.25459 1.00000
+ 175 -33.25290 1.00000 -33.25290 1.00000
+ 176 -33.25260 1.00000 -33.25260 1.00000
+ 177 -33.25192 1.00000 -33.25192 1.00000
+ 178 -33.24074 1.00000 -33.24074 1.00000
+ 179 -33.24042 1.00000 -33.24042 1.00000
+ 180 -33.22792 1.00000 -33.22792 1.00000
+ 181 -33.22772 1.00000 -33.22772 1.00000
+ 182 -33.22763 1.00000 -33.22763 1.00000
+ 183 -33.22627 1.00000 -33.22627 1.00000
+ 184 -33.22543 1.00000 -33.22543 1.00000
+ 185 -33.22521 1.00000 -33.22521 1.00000
+ 186 -33.21287 1.00000 -33.21287 1.00000
+ 187 -33.21269 1.00000 -33.21269 1.00000
+ 188 -33.21191 1.00000 -33.21191 1.00000
+ 189 -33.21140 1.00000 -33.21140 1.00000
+ 190 -33.20644 1.00000 -33.20644 1.00000
+ 191 -33.20469 1.00000 -33.20469 1.00000
+ 192 -33.20315 1.00000 -33.20315 1.00000
+ 193 -33.20212 1.00000 -33.20212 1.00000
+ 194 -33.19710 1.00000 -33.19710 1.00000
+ 195 -33.19679 1.00000 -33.19679 1.00000
+ 196 -14.35378 1.00000 -14.35378 1.00000
+ 197 -13.92693 1.00000 -13.92693 1.00000
+ 198 -13.88230 1.00000 -13.88230 1.00000
+ 199 -13.85753 1.00000 -13.85753 1.00000
+ 200 -13.84576 1.00000 -13.84576 1.00000
+ 201 -13.83657 1.00000 -13.83657 1.00000
+ 202 -13.81550 1.00000 -13.81550 1.00000
+ 203 -13.76984 1.00000 -13.76984 1.00000
+ 204 -13.74434 1.00000 -13.74434 1.00000
+ 205 -13.71933 1.00000 -13.71933 1.00000
+ 206 -13.69896 1.00000 -13.69896 1.00000
+ 207 -13.67512 1.00000 -13.67512 1.00000
+ 208 -13.59934 1.00000 -13.59934 1.00000
+ 209 -13.58719 1.00000 -13.58719 1.00000
+ 210 -13.54562 1.00000 -13.54562 1.00000
+ 211 -13.53053 1.00000 -13.53053 1.00000
+ 212 -13.50203 1.00000 -13.50203 1.00000
+ 213 -13.43676 1.00000 -13.43676 1.00000
+ 214 -13.42067 1.00000 -13.42067 1.00000
+ 215 -13.36147 1.00000 -13.36147 1.00000
+ 216 -13.35722 1.00000 -13.35722 1.00000
+ 217 -13.33951 1.00000 -13.33951 1.00000
+ 218 -13.33809 1.00000 -13.33809 1.00000
+ 219 -13.33375 1.00000 -13.33375 1.00000
+ 220 -13.32314 1.00000 -13.32314 1.00000
+ 221 -13.31918 1.00000 -13.31918 1.00000
+ 222 -13.30154 1.00000 -13.30154 1.00000
+ 223 -13.28283 1.00000 -13.28283 1.00000
+ 224 -13.26386 1.00000 -13.26386 1.00000
+ 225 -13.24982 1.00000 -13.24982 1.00000
+ 226 -13.22110 1.00000 -13.22110 1.00000
+ 227 -13.20741 1.00000 -13.20741 1.00000
+ 228 -13.19907 1.00000 -13.19907 1.00000
+ 229 -13.19441 1.00000 -13.19441 1.00000
+ 230 -13.18671 1.00000 -13.18671 1.00000
+ 231 -13.16471 1.00000 -13.16471 1.00000
+ 232 -13.14350 1.00000 -13.14350 1.00000
+ 233 -13.13777 1.00000 -13.13777 1.00000
+ 234 -13.12382 1.00000 -13.12382 1.00000
+ 235 -13.11726 1.00000 -13.11726 1.00000
+ 236 -13.10035 1.00000 -13.10035 1.00000
+ 237 -13.09986 1.00000 -13.09986 1.00000
+ 238 -13.09881 1.00000 -13.09881 1.00000
+ 239 -13.05312 1.00000 -13.05312 1.00000
+ 240 -13.02903 1.00000 -13.02903 1.00000
+ 241 -13.01371 1.00000 -13.01371 1.00000
+ 242 -12.97137 1.00000 -12.97137 1.00000
+ 243 0.43838 1.00000 0.43838 1.00000
+ 244 0.44949 1.00000 0.44949 1.00000
+ 245 0.45206 1.00000 0.45206 1.00000
+ 246 0.53188 1.00000 0.53188 1.00000
+ 247 0.92863 1.00000 0.92863 1.00000
+ 248 0.93329 1.00000 0.93329 1.00000
+ 249 0.93459 1.00000 0.93459 1.00000
+ 250 0.94254 1.00000 0.94254 1.00000
+ 251 1.25231 1.00000 1.25231 1.00000
+ 252 1.27784 1.00000 1.27784 1.00000
+ 253 1.37688 1.00000 1.37688 1.00000
+ 254 1.39930 1.00000 1.39930 1.00000
+ 255 1.40008 1.00000 1.40008 1.00000
+ 256 1.49585 1.00000 1.49585 1.00000
+ 257 1.51319 1.00000 1.51319 1.00000
+ 258 1.52036 1.00000 1.52036 1.00000
+ 259 1.54937 1.00000 1.54937 1.00000
+ 260 1.59330 1.00000 1.59330 1.00000
+ 261 1.59412 1.00000 1.59412 1.00000
+ 262 1.60261 1.00000 1.60261 1.00000
+ 263 1.62202 1.00000 1.62202 1.00000
+ 264 1.65224 1.00000 1.65224 1.00000
+ 265 1.65324 1.00000 1.65324 1.00000
+ 266 1.66465 1.00000 1.66465 1.00000
+ 267 1.69399 1.00000 1.69399 1.00000
+ 268 1.70118 1.00000 1.70118 1.00000
+ 269 1.74163 1.00000 1.74163 1.00000
+ 270 1.77071 1.00000 1.77071 1.00000
+ 271 1.80753 1.00000 1.80753 1.00000
+ 272 1.85798 1.00000 1.85798 1.00000
+ 273 1.85853 1.00000 1.85853 1.00000
+ 274 1.87848 1.00000 1.87848 1.00000
+ 275 1.88756 1.00000 1.88756 1.00000
+ 276 1.98147 1.00000 1.98147 1.00000
+ 277 2.06707 1.00000 2.06707 1.00000
+ 278 2.11010 1.00000 2.11010 1.00000
+ 279 2.15182 1.00000 2.15182 1.00000
+ 280 2.18282 1.00000 2.18282 1.00000
+ 281 2.21445 1.00000 2.21445 1.00000
+ 282 2.26197 1.00000 2.26197 1.00000
+ 283 2.32185 1.00000 2.32185 1.00000
+ 284 2.38687 1.00000 2.38687 1.00000
+ 285 2.45012 1.00000 2.45012 1.00000
+ 286 2.48044 1.00000 2.48044 1.00000
+ 287 2.51402 1.00000 2.51402 1.00000
+ 288 2.52266 1.00000 2.52266 1.00000
+ 289 2.56299 1.00000 2.56299 1.00000
+ 290 2.57452 1.00000 2.57452 1.00000
+ 291 2.61352 1.00000 2.61352 1.00000
+ 292 2.69212 1.00000 2.69212 1.00000
+ 293 2.72557 1.00000 2.72557 1.00000
+ 294 2.73724 1.00000 2.73724 1.00000
+ 295 2.80336 1.00000 2.80336 1.00000
+ 296 2.83740 1.00000 2.83740 1.00000
+ 297 2.85943 1.00000 2.85943 1.00000
+ 298 2.89483 1.00000 2.89483 1.00000
+ 299 2.97899 1.00000 2.97899 1.00000
+ 300 3.03288 1.00000 3.03288 1.00000
+ 301 3.04941 1.00000 3.04941 1.00000
+ 302 3.17128 1.00000 3.17128 1.00000
+ 303 3.24079 1.00000 3.24079 1.00000
+ 304 3.27407 1.00000 3.27407 1.00000
+ 305 3.38578 1.00000 3.38578 1.00000
+ 306 3.38699 1.00000 3.38699 1.00000
+ 307 3.44729 1.00000 3.44729 1.00000
+ 308 3.44856 1.00000 3.44856 1.00000
+ 309 3.49439 1.00000 3.49439 1.00000
+ 310 3.62411 1.00000 3.62411 1.00000
+ 311 3.63976 1.00000 3.63976 1.00000
+ 312 3.66576 1.00000 3.66576 1.00000
+ 313 3.74940 1.00000 3.74940 1.00000
+ 314 4.01877 1.00000 4.01877 1.00000
+ 315 4.05127 1.00000 4.05127 1.00000
+ 316 4.07484 1.00000 4.07484 1.00000
+ 317 4.12572 1.00000 4.12572 1.00000
+ 318 4.12809 1.00000 4.12809 1.00000
+ 319 4.14086 1.00000 4.14086 1.00000
+ 320 4.14374 1.00000 4.14374 1.00000
+ 321 4.15612 1.00000 4.15612 1.00000
+ 322 4.18542 1.00000 4.18542 1.00000
+ 323 4.20009 1.00000 4.20009 1.00000
+ 324 4.21454 1.00000 4.21454 1.00000
+ 325 4.23159 1.00000 4.23159 1.00000
+ 326 4.24496 1.00000 4.24496 1.00000
+ 327 4.27118 1.00000 4.27118 1.00000
+ 328 4.32810 1.00000 4.32810 1.00000
+ 329 4.34982 1.00000 4.34982 1.00000
+ 330 4.35836 1.00000 4.35836 1.00000
+ 331 4.37480 1.00000 4.37480 1.00000
+ 332 4.40179 1.00000 4.40179 1.00000
+ 333 4.41167 1.00000 4.41167 1.00000
+ 334 4.41210 1.00000 4.41210 1.00000
+ 335 4.41428 1.00000 4.41428 1.00000
+ 336 4.42110 1.00000 4.42110 1.00000
+ 337 4.44013 1.00000 4.44013 1.00000
+ 338 4.44419 1.00000 4.44419 1.00000
+ 339 4.46230 1.00000 4.46230 1.00000
+ 340 4.47141 1.00000 4.47141 1.00000
+ 341 4.50609 1.00000 4.50609 1.00000
+ 342 4.51467 1.00000 4.51467 1.00000
+ 343 4.53529 1.00000 4.53529 1.00000
+ 344 4.54493 1.00000 4.54493 1.00000
+ 345 4.56309 1.00000 4.56309 1.00000
+ 346 4.57043 1.00000 4.57043 1.00000
+ 347 4.59562 1.00000 4.59562 1.00000
+ 348 4.65187 1.00000 4.65187 1.00000
+ 349 4.65749 1.00000 4.65749 1.00000
+ 350 4.65975 1.00000 4.65975 1.00000
+ 351 4.69226 1.00000 4.69226 1.00000
+ 352 4.69960 1.00000 4.69960 1.00000
+ 353 4.73383 1.00000 4.73383 1.00000
+ 354 4.74752 1.00000 4.74752 1.00000
+ 355 4.75406 1.00000 4.75406 1.00000
+ 356 4.77107 1.00000 4.77107 1.00000
+ 357 4.77271 1.00000 4.77271 1.00000
+ 358 4.78391 1.00000 4.78391 1.00000
+ 359 4.81189 1.00000 4.81189 1.00000
+ 360 4.81761 1.00000 4.81761 1.00000
+ 361 4.85369 1.00000 4.85369 1.00000
+ 362 4.85643 1.00000 4.85643 1.00000
+ 363 4.92813 1.00000 4.92813 1.00000
+ 364 4.98283 1.00000 4.98283 1.00000
+ 365 4.98602 1.00000 4.98602 1.00000
+ 366 4.98691 1.00000 4.98691 1.00000
+ 367 4.99210 1.00000 4.99210 1.00000
+ 368 5.00760 1.00000 5.00760 1.00000
+ 369 5.01317 1.00000 5.01317 1.00000
+ 370 5.07834 1.00000 5.07834 1.00000
+ 371 5.08004 1.00000 5.08004 1.00000
+ 372 5.11633 1.00000 5.11633 1.00000
+ 373 5.19913 1.00000 5.19913 1.00000
+ 374 5.20381 1.00000 5.20381 1.00000
+ 375 5.22347 1.00000 5.22347 1.00000
+ 376 5.23001 1.00000 5.23001 1.00000
+ 377 5.29747 1.00000 5.29747 1.00000
+ 378 5.30033 1.00000 5.30033 1.00000
+ 379 5.34709 1.00000 5.34709 1.00000
+ 380 5.43630 1.00000 5.43630 1.00000
+ 381 5.44970 1.00000 5.44970 1.00000
+ 382 5.45259 1.00000 5.45259 1.00000
+ 383 5.47865 1.00000 5.47865 1.00000
+ 384 6.98152 0.99999 6.98152 0.99999
+ 385 9.40287 0.00001 9.40287 0.00001
+ 386 10.44821 0.00000 10.44821 0.00000
+ 387 10.52566 0.00000 10.52566 0.00000
+ 388 10.58307 0.00000 10.58307 0.00000
+ 389 11.81192 0.00000 11.81192 0.00000
+ 390 12.04824 0.00000 12.04824 0.00000
+ 391 12.31597 0.00000 12.31597 0.00000
+ 392 12.42448 0.00000 12.42448 0.00000
+ 393 12.44774 0.00000 12.44774 0.00000
+ 394 12.54617 0.00000 12.54617 0.00000
+ 395 12.62922 0.00000 12.62922 0.00000
+ 396 12.68593 0.00000 12.68593 0.00000
+ 397 12.69717 0.00000 12.69717 0.00000
+ 398 12.87692 0.00000 12.87692 0.00000
+ 399 13.01404 0.00000 13.01404 0.00000
+ 400 13.06390 0.00000 13.06390 0.00000
+ 401 13.29014 0.00000 13.29014 0.00000
+ 402 13.29319 0.00000 13.29319 0.00000
+ 403 13.52461 0.00000 13.52461 0.00000
+ 404 13.72759 0.00000 13.72759 0.00000
+ 405 13.78626 0.00000 13.78626 0.00000
+ 406 13.99968 0.00000 13.99968 0.00000
+ 407 14.04497 0.00000 14.04497 0.00000
+ 408 14.05093 0.00000 14.05093 0.00000
+ 409 14.09048 0.00000 14.09048 0.00000
+ 410 14.10758 0.00000 14.10758 0.00000
+ 411 14.12468 0.00000 14.12468 0.00000
+ 412 14.17982 0.00000 14.17982 0.00000
+ 413 14.39806 0.00000 14.39806 0.00000
+ 414 14.50354 0.00000 14.50354 0.00000
+ 415 14.52050 0.00000 14.52050 0.00000
+ 416 14.73121 0.00000 14.73121 0.00000
+ 417 14.75003 0.00000 14.75003 0.00000
+ 418 14.84192 0.00000 14.84192 0.00000
+ 419 14.90622 0.00000 14.90622 0.00000
+ 420 14.92036 0.00000 14.92036 0.00000
+ 421 15.03390 0.00000 15.03390 0.00000
+ 422 15.06757 0.00000 15.06757 0.00000
+ 423 15.14727 0.00000 15.14727 0.00000
+ 424 15.26880 0.00000 15.26880 0.00000
+ 425 15.28564 0.00000 15.28564 0.00000
+ 426 15.39361 0.00000 15.39361 0.00000
+ 427 15.43152 0.00000 15.43152 0.00000
+ 428 15.45989 0.00000 15.45989 0.00000
+ 429 15.49215 0.00000 15.49215 0.00000
+ 430 15.51387 0.00000 15.51387 0.00000
+ 431 15.58887 0.00000 15.58887 0.00000
+ 432 15.69161 0.00000 15.69161 0.00000
+ 433 15.69506 0.00000 15.69506 0.00000
+ 434 15.76298 0.00000 15.76298 0.00000
+ 435 15.90276 0.00000 15.90276 0.00000
+ 436 15.90818 0.00000 15.90818 0.00000
+ 437 15.98654 0.00000 15.98654 0.00000
+ 438 16.26546 0.00000 16.26546 0.00000
+ 439 16.31667 0.00000 16.31667 0.00000
+ 440 16.34920 0.00000 16.34920 0.00000
+ 441 16.36965 0.00000 16.36965 0.00000
+ 442 16.41466 0.00000 16.41466 0.00000
+ 443 16.45888 0.00000 16.45888 0.00000
+ 444 16.48199 0.00000 16.48199 0.00000
+ 445 16.52132 0.00000 16.52132 0.00000
+ 446 16.53105 0.00000 16.53105 0.00000
+ 447 16.60346 0.00000 16.60346 0.00000
+ 448 16.63830 0.00000 16.63830 0.00000
+ 449 16.73284 0.00000 16.73284 0.00000
+ 450 16.75589 0.00000 16.75589 0.00000
+ 451 16.78089 0.00000 16.78089 0.00000
+ 452 16.89802 0.00000 16.89802 0.00000
+ 453 16.97662 0.00000 16.97662 0.00000
+ 454 16.99830 0.00000 16.99830 0.00000
+ 455 17.02629 0.00000 17.02629 0.00000
+ 456 17.10449 0.00000 17.10557 0.00000
+ 457 17.13946 0.00000 17.13946 0.00000
+ 458 17.13960 0.00000 17.13960 0.00000
+ 459 17.14082 0.00000 17.14082 0.00000
+ 460 17.21117 0.00000 17.21117 0.00000
+ 461 17.24217 0.00000 17.24217 0.00000
+ 462 17.30320 0.00000 17.31495 0.00000
+ 463 17.31537 0.00000 17.32473 0.00000
+ 464 17.32477 0.00000 17.46437 0.00000
+ 465 17.46441 0.00000 17.53836 0.00000
+
+Fermi level: 8.19219
+
+Gap: 2.421 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00042 -0.01748 -0.07055
+ 1 Mg 0.02592 0.04636 -0.02926
+ 2 Mg -0.01631 0.02834 0.04118
+ 3 Mg 0.00553 -0.05453 0.01542
+ 4 Mg -0.02592 -0.04636 0.02926
+ 5 Mg 0.00882 0.00036 0.04112
+ 6 Mg -0.00042 0.01748 0.07055
+ 7 Mg -0.00603 0.02689 0.00808
+ 8 Mg -0.02955 -0.00386 -0.02967
+ 9 Mg -0.00553 0.05453 -0.01542
+ 10 Mg 0.04026 0.05417 -0.00148
+ 11 Mg 0.01631 -0.02834 -0.04118
+ 12 Mg 0.03011 -0.01455 -0.01511
+ 13 Mg 0.03509 -0.04143 -0.04012
+ 14 Mg -0.03555 0.07591 -0.04116
+ 15 Mg 0.03311 0.01116 0.03633
+ 16 Mg -0.00289 -0.02840 -0.00315
+ 17 Mg 0.05420 0.02672 0.04040
+ 18 Mg 0.01902 -0.02160 0.02785
+ 19 Mg -0.01069 -0.00737 -0.04871
+ 20 Mg 0.00468 0.02028 0.01469
+ 21 Mg 0.02364 -0.00222 0.00628
+ 22 Mg 0.02387 0.02367 -0.01469
+ 23 Mg -0.03507 -0.03703 -0.01282
+ 24 Mg 0.00006 0.01875 0.00585
+ 25 Mg 0.00606 0.00724 -0.02268
+ 26 Mg 0.04894 -0.03370 -0.01207
+ 27 Mg 0.01069 0.00737 0.04870
+ 28 Mg -0.01902 0.02160 -0.02785
+ 29 Mg 0.00289 0.02839 0.00315
+ 30 Mg -0.03312 -0.01116 -0.03633
+ 31 Mg 0.03555 -0.07591 0.04116
+ 32 Mg -0.02383 0.05144 -0.00531
+ 33 Mg -0.00606 -0.00724 0.02268
+ 34 Mg -0.00006 -0.01875 -0.00585
+ 35 Mg -0.02387 -0.02367 0.01469
+ 36 Mg -0.02364 0.00222 -0.00628
+ 37 Mg -0.00468 -0.02028 -0.01469
+ 38 Mg 0.02955 0.00386 0.02967
+ 39 Mg 0.00603 -0.02689 -0.00808
+ 40 Mg -0.04894 0.03370 0.01207
+ 41 Mg -0.00882 -0.00035 -0.04112
+ 42 Mg -0.03509 0.04143 0.04012
+ 43 Mg -0.03010 0.01455 0.01511
+ 44 Mg 0.02383 -0.05144 0.00531
+ 45 Mg -0.04026 -0.05417 0.00148
+ 46 Mg -0.05420 -0.02672 -0.04040
+ 47 Mg 0.03507 0.03703 0.01282
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.04079 0.02765 0.03565
+ 50 O 0.04013 -0.01732 0.00421
+ 51 O 0.03639 -0.01986 0.04931
+ 52 O -0.00103 0.02289 0.02610
+ 53 O 0.02670 0.00452 -0.01474
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O 0.01552 0.00733 -0.03444
+ 56 O 0.00103 -0.02289 -0.02610
+ 57 O -0.01757 -0.05526 -0.02673
+ 58 O 0.02200 0.00372 -0.01214
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O 0.03814 0.00174 0.00482
+ 61 O -0.04013 0.01732 -0.00421
+ 62 O -0.00066 0.05218 0.03679
+ 63 O -0.00000 -0.00001 -0.00000
+ 64 O 0.04079 -0.02765 -0.03565
+ 65 O -0.07391 -0.01249 0.04080
+ 66 O -0.03814 -0.00174 -0.00482
+ 67 O -0.01870 0.00403 -0.03264
+ 68 O 0.03237 -0.04446 0.02861
+ 69 O -0.03640 0.01986 -0.04931
+ 70 O 0.00613 0.00104 -0.00339
+ 71 O -0.01552 -0.00733 0.03444
+ 72 O -0.00698 0.00390 -0.01145
+ 73 O -0.01878 0.04676 -0.03611
+ 74 O -0.02670 -0.00451 0.01474
+ 75 O -0.04290 -0.04180 0.01055
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.01632 -0.02583 -0.01652
+ 78 O 0.01878 -0.04676 0.03611
+ 79 O 0.00698 -0.00390 0.01146
+ 80 O -0.02200 -0.00372 0.01214
+ 81 O -0.02767 0.02133 -0.05413
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.01219 0.02616 -0.03309
+ 84 O -0.03237 0.04446 -0.02861
+ 85 O 0.01869 -0.00403 0.03263
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O 0.07391 0.01249 -0.04080
+ 88 O -0.01219 -0.02617 0.03309
+ 89 O 0.00066 -0.05218 -0.03679
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O -0.00613 -0.00104 0.00339
+ 92 O 0.01632 0.02582 0.01652
+ 93 O 0.01757 0.05526 0.02673
+ 94 O 0.04290 0.04180 -0.01056
+ 95 O 0.02767 -0.02133 0.05413
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg MgO
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.278463 0.132391 7.790823 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.573530 -2.173445 7.113457 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.179911 5.254831 7.785590 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.414402 2.913488 7.065556 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.854805 0.139822 7.830561 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.674540 0.580034 6.341451 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.559738 -2.166015 7.153195 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006111 -1.727890 5.717978 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.503974 -1.286332 4.267540 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023048 5.221005 7.878462 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.610242 5.657743 6.444659 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.742461 2.879662 7.158428 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.837560 3.350508 5.673094 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.823771 3.770001 4.275617 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469296 0.521585 6.444062 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.883776 0.964378 4.987931 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.738640 1.432973 3.547449 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.192724 -1.720959 5.699648 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580044 -1.321037 4.269066 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006546 -0.816099 2.830024 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570625 5.672657 6.393376 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.127308 6.222067 5.263484 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.548314 6.535808 3.549491 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.326384 3.316425 5.731967 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.858266 3.517706 4.443178 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.125925 4.024731 2.781772 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.021467 1.013147 4.978292 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443997 1.397135 3.574555 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857407 1.902072 2.135513 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.176091 -0.851938 2.857130 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.553674 -0.383343 1.416647 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.031846 0.059450 -0.039483 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.211744 6.105846 4.988582 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.844651 6.724420 3.622807 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.139541 7.231445 1.961401 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.267040 4.213343 2.855088 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.846033 4.527084 1.141095 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.851900 5.076495 0.011203 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.941424 1.867367 2.137039 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.443562 2.308925 0.686601 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.728336 -0.432112 1.426287 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.111990 0.001001 0.063128 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.207306 6.979150 2.128962 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.556285 7.398643 0.731485 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.819333 4.643305 1.415997 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.328967 5.091408 -0.040080 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.557078 2.301994 0.704931 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704694 7.432726 0.672612 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.306740 -0.203476 4.626347 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.472020 7.763065 3.926272 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.391504 4.944792 4.615717 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.083205 2.611045 3.935349 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.800240 -0.135265 4.592890 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.820040 7.672470 3.891227 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.947872 8.138106 2.469230 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.263037 8.538838 1.121572 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.636226 4.952744 4.579985 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.031790 2.652925 3.897334 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.559057 2.986086 2.478308 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.086484 3.500154 1.070407 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.869290 0.784511 1.778232 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.842514 1.156596 0.373690 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.686935 8.096226 2.507245 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.942932 8.722426 0.962639 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.678842 6.398336 8.145896 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.672778 5.804359 1.788862 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014914 6.246023 0.356155 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.538765 3.076681 2.513352 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.011360 3.511637 1.095792 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.591154 1.295848 8.236166 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.237691 0.716301 1.811688 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.708251 1.220195 0.355294 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.492606 6.373344 8.232921 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.283747 6.838645 6.707852 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.707366 7.237515 5.308787 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.354952 5.796407 1.824593 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.846034 6.230116 0.398345 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484406 1.288431 8.022826 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.196059 1.736157 6.798122 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661657 2.026725 5.441940 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.405063 -0.575561 6.030889 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953044 6.846062 6.921192 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.367759 7.248998 5.334172 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296188 4.503128 6.048424 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.055155 1.761149 6.711096 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.544312 2.210314 5.283007 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.729199 -0.639160 6.049285 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.872691 4.519035 6.006233 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:31:57 60.154992 -3.98 -0.0000
+iter: 2 18:32:02 60.154888 -5.03 -3.82 -0.0000
+iter: 3 18:32:06 60.154978c -6.01 -3.84 -0.0000
+iter: 4 18:32:11 60.155083c -5.77 -3.93 +0.0000
+iter: 5 18:32:15 60.155101c -6.82 -4.31c +0.0000
+iter: 6 18:32:20 60.155108c -7.24 -4.54c +0.0000
+iter: 7 18:32:25 60.155108c -7.75c -4.70c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.227158, -7.599431, -2.738320) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1245.110221
+Potential: +1791.000397
+External: +0.000000
+XC: -495.846241
+Entropy (-ST): -0.000027
+Local: +10.111187
+SIC: +0.000000
+--------------------------
+Free energy: +60.155094
+Extrapolated: +60.155108
+
+Spin contamination: 0.000007 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.95011 1.00000 -68.95011 1.00000
+ 1 -67.19683 1.00000 -67.19683 1.00000
+ 2 -67.19650 1.00000 -67.19650 1.00000
+ 3 -67.19551 1.00000 -67.19551 1.00000
+ 4 -67.19521 1.00000 -67.19521 1.00000
+ 5 -67.19510 1.00000 -67.19510 1.00000
+ 6 -67.19457 1.00000 -67.19457 1.00000
+ 7 -66.77421 1.00000 -66.77421 1.00000
+ 8 -66.77324 1.00000 -66.77324 1.00000
+ 9 -66.77274 1.00000 -66.77274 1.00000
+ 10 -66.77240 1.00000 -66.77240 1.00000
+ 11 -66.75711 1.00000 -66.75711 1.00000
+ 12 -66.75605 1.00000 -66.75605 1.00000
+ 13 -66.75503 1.00000 -66.75503 1.00000
+ 14 -66.75443 1.00000 -66.75443 1.00000
+ 15 -66.73967 1.00000 -66.73967 1.00000
+ 16 -66.73956 1.00000 -66.73956 1.00000
+ 17 -66.73900 1.00000 -66.73900 1.00000
+ 18 -66.73895 1.00000 -66.73895 1.00000
+ 19 -66.68473 1.00000 -66.68473 1.00000
+ 20 -66.68399 1.00000 -66.68399 1.00000
+ 21 -66.68229 1.00000 -66.68229 1.00000
+ 22 -66.68224 1.00000 -66.68224 1.00000
+ 23 -66.67530 1.00000 -66.67530 1.00000
+ 24 -66.67459 1.00000 -66.67459 1.00000
+ 25 -66.67418 1.00000 -66.67418 1.00000
+ 26 -66.67412 1.00000 -66.67412 1.00000
+ 27 -66.66724 1.00000 -66.66724 1.00000
+ 28 -66.66596 1.00000 -66.66596 1.00000
+ 29 -66.66546 1.00000 -66.66546 1.00000
+ 30 -66.66443 1.00000 -66.66443 1.00000
+ 31 -66.65082 1.00000 -66.65082 1.00000
+ 32 -66.65060 1.00000 -66.65060 1.00000
+ 33 -66.65007 1.00000 -66.65007 1.00000
+ 34 -66.65004 1.00000 -66.65004 1.00000
+ 35 -66.58722 1.00000 -66.58722 1.00000
+ 36 -66.58674 1.00000 -66.58674 1.00000
+ 37 -66.58636 1.00000 -66.58636 1.00000
+ 38 -66.58630 1.00000 -66.58630 1.00000
+ 39 -66.56103 1.00000 -66.56103 1.00000
+ 40 -66.56080 1.00000 -66.56080 1.00000
+ 41 -66.52472 1.00000 -66.52472 1.00000
+ 42 -66.52445 1.00000 -66.52445 1.00000
+ 43 -66.49212 1.00000 -66.49212 1.00000
+ 44 -66.49206 1.00000 -66.49206 1.00000
+ 45 -66.48321 1.00000 -66.48321 1.00000
+ 46 -66.48252 1.00000 -66.48252 1.00000
+ 47 -66.48085 1.00000 -66.48085 1.00000
+ 48 -66.48064 1.00000 -66.48064 1.00000
+ 49 -35.69983 1.00000 -35.69983 1.00000
+ 50 -35.69523 1.00000 -35.69523 1.00000
+ 51 -35.69459 1.00000 -35.69459 1.00000
+ 52 -33.99886 1.00000 -33.99886 1.00000
+ 53 -33.99442 1.00000 -33.99442 1.00000
+ 54 -33.99307 1.00000 -33.99307 1.00000
+ 55 -33.99179 1.00000 -33.99179 1.00000
+ 56 -33.98953 1.00000 -33.98953 1.00000
+ 57 -33.98899 1.00000 -33.98899 1.00000
+ 58 -33.91012 1.00000 -33.91012 1.00000
+ 59 -33.90803 1.00000 -33.90803 1.00000
+ 60 -33.90678 1.00000 -33.90678 1.00000
+ 61 -33.90624 1.00000 -33.90624 1.00000
+ 62 -33.90573 1.00000 -33.90573 1.00000
+ 63 -33.90520 1.00000 -33.90520 1.00000
+ 64 -33.90269 1.00000 -33.90269 1.00000
+ 65 -33.90223 1.00000 -33.90223 1.00000
+ 66 -33.90191 1.00000 -33.90191 1.00000
+ 67 -33.90137 1.00000 -33.90137 1.00000
+ 68 -33.89961 1.00000 -33.89961 1.00000
+ 69 -33.89819 1.00000 -33.89819 1.00000
+ 70 -33.54962 1.00000 -33.54962 1.00000
+ 71 -33.54016 1.00000 -33.54016 1.00000
+ 72 -33.53753 1.00000 -33.53753 1.00000
+ 73 -33.53186 1.00000 -33.53186 1.00000
+ 74 -33.52985 1.00000 -33.52985 1.00000
+ 75 -33.52525 1.00000 -33.52525 1.00000
+ 76 -33.51731 1.00000 -33.51731 1.00000
+ 77 -33.51730 1.00000 -33.51730 1.00000
+ 78 -33.51638 1.00000 -33.51638 1.00000
+ 79 -33.51544 1.00000 -33.51544 1.00000
+ 80 -33.51346 1.00000 -33.51346 1.00000
+ 81 -33.51256 1.00000 -33.51256 1.00000
+ 82 -33.51247 1.00000 -33.51247 1.00000
+ 83 -33.50454 1.00000 -33.50454 1.00000
+ 84 -33.49915 1.00000 -33.49915 1.00000
+ 85 -33.49855 1.00000 -33.49855 1.00000
+ 86 -33.49761 1.00000 -33.49761 1.00000
+ 87 -33.49393 1.00000 -33.49393 1.00000
+ 88 -33.49367 1.00000 -33.49367 1.00000
+ 89 -33.49295 1.00000 -33.49295 1.00000
+ 90 -33.49040 1.00000 -33.49040 1.00000
+ 91 -33.48785 1.00000 -33.48785 1.00000
+ 92 -33.48214 1.00000 -33.48214 1.00000
+ 93 -33.47974 1.00000 -33.47974 1.00000
+ 94 -33.47723 1.00000 -33.47723 1.00000
+ 95 -33.47623 1.00000 -33.47623 1.00000
+ 96 -33.47200 1.00000 -33.47200 1.00000
+ 97 -33.46900 1.00000 -33.46900 1.00000
+ 98 -33.46796 1.00000 -33.46796 1.00000
+ 99 -33.46754 1.00000 -33.46754 1.00000
+ 100 -33.46636 1.00000 -33.46636 1.00000
+ 101 -33.46391 1.00000 -33.46391 1.00000
+ 102 -33.46255 1.00000 -33.46255 1.00000
+ 103 -33.46095 1.00000 -33.46095 1.00000
+ 104 -33.45961 1.00000 -33.45961 1.00000
+ 105 -33.45939 1.00000 -33.45939 1.00000
+ 106 -33.45844 1.00000 -33.45844 1.00000
+ 107 -33.45767 1.00000 -33.45767 1.00000
+ 108 -33.45077 1.00000 -33.45077 1.00000
+ 109 -33.44574 1.00000 -33.44574 1.00000
+ 110 -33.44514 1.00000 -33.44514 1.00000
+ 111 -33.44386 1.00000 -33.44386 1.00000
+ 112 -33.43646 1.00000 -33.43646 1.00000
+ 113 -33.43564 1.00000 -33.43564 1.00000
+ 114 -33.43413 1.00000 -33.43413 1.00000
+ 115 -33.43096 1.00000 -33.43096 1.00000
+ 116 -33.42866 1.00000 -33.42866 1.00000
+ 117 -33.42808 1.00000 -33.42808 1.00000
+ 118 -33.42606 1.00000 -33.42606 1.00000
+ 119 -33.42547 1.00000 -33.42547 1.00000
+ 120 -33.42407 1.00000 -33.42407 1.00000
+ 121 -33.42125 1.00000 -33.42125 1.00000
+ 122 -33.41928 1.00000 -33.41928 1.00000
+ 123 -33.41680 1.00000 -33.41680 1.00000
+ 124 -33.41377 1.00000 -33.41377 1.00000
+ 125 -33.41295 1.00000 -33.41295 1.00000
+ 126 -33.41068 1.00000 -33.41068 1.00000
+ 127 -33.40886 1.00000 -33.40886 1.00000
+ 128 -33.40510 1.00000 -33.40510 1.00000
+ 129 -33.40470 1.00000 -33.40470 1.00000
+ 130 -33.40043 1.00000 -33.40043 1.00000
+ 131 -33.39873 1.00000 -33.39873 1.00000
+ 132 -33.39788 1.00000 -33.39788 1.00000
+ 133 -33.39672 1.00000 -33.39672 1.00000
+ 134 -33.39605 1.00000 -33.39605 1.00000
+ 135 -33.39326 1.00000 -33.39326 1.00000
+ 136 -33.39280 1.00000 -33.39280 1.00000
+ 137 -33.39250 1.00000 -33.39250 1.00000
+ 138 -33.38803 1.00000 -33.38803 1.00000
+ 139 -33.38582 1.00000 -33.38582 1.00000
+ 140 -33.38434 1.00000 -33.38434 1.00000
+ 141 -33.38267 1.00000 -33.38267 1.00000
+ 142 -33.38059 1.00000 -33.38059 1.00000
+ 143 -33.37972 1.00000 -33.37972 1.00000
+ 144 -33.37790 1.00000 -33.37790 1.00000
+ 145 -33.37606 1.00000 -33.37606 1.00000
+ 146 -33.37574 1.00000 -33.37574 1.00000
+ 147 -33.37515 1.00000 -33.37515 1.00000
+ 148 -33.37362 1.00000 -33.37362 1.00000
+ 149 -33.37335 1.00000 -33.37335 1.00000
+ 150 -33.37199 1.00000 -33.37199 1.00000
+ 151 -33.37193 1.00000 -33.37193 1.00000
+ 152 -33.36964 1.00000 -33.36964 1.00000
+ 153 -33.36511 1.00000 -33.36511 1.00000
+ 154 -33.32494 1.00000 -33.32494 1.00000
+ 155 -33.32426 1.00000 -33.32426 1.00000
+ 156 -33.32426 1.00000 -33.32426 1.00000
+ 157 -33.32365 1.00000 -33.32365 1.00000
+ 158 -33.32140 1.00000 -33.32140 1.00000
+ 159 -33.32026 1.00000 -33.32026 1.00000
+ 160 -33.32020 1.00000 -33.32020 1.00000
+ 161 -33.32001 1.00000 -33.32001 1.00000
+ 162 -33.31933 1.00000 -33.31933 1.00000
+ 163 -33.31900 1.00000 -33.31900 1.00000
+ 164 -33.31891 1.00000 -33.31891 1.00000
+ 165 -33.31852 1.00000 -33.31852 1.00000
+ 166 -33.29984 1.00000 -33.29984 1.00000
+ 167 -33.29936 1.00000 -33.29936 1.00000
+ 168 -33.29592 1.00000 -33.29592 1.00000
+ 169 -33.29473 1.00000 -33.29473 1.00000
+ 170 -33.29467 1.00000 -33.29467 1.00000
+ 171 -33.29434 1.00000 -33.29434 1.00000
+ 172 -33.26433 1.00000 -33.26433 1.00000
+ 173 -33.26350 1.00000 -33.26350 1.00000
+ 174 -33.26013 1.00000 -33.26013 1.00000
+ 175 -33.25965 1.00000 -33.25965 1.00000
+ 176 -33.25906 1.00000 -33.25906 1.00000
+ 177 -33.25747 1.00000 -33.25747 1.00000
+ 178 -33.23497 1.00000 -33.23497 1.00000
+ 179 -33.23338 1.00000 -33.23338 1.00000
+ 180 -33.23293 1.00000 -33.23293 1.00000
+ 181 -33.23215 1.00000 -33.23215 1.00000
+ 182 -33.22297 1.00000 -33.22297 1.00000
+ 183 -33.22296 1.00000 -33.22296 1.00000
+ 184 -33.21996 1.00000 -33.21996 1.00000
+ 185 -33.21979 1.00000 -33.21979 1.00000
+ 186 -33.21977 1.00000 -33.21977 1.00000
+ 187 -33.21907 1.00000 -33.21907 1.00000
+ 188 -33.21847 1.00000 -33.21847 1.00000
+ 189 -33.21820 1.00000 -33.21820 1.00000
+ 190 -33.21340 1.00000 -33.21340 1.00000
+ 191 -33.21167 1.00000 -33.21167 1.00000
+ 192 -33.21028 1.00000 -33.21028 1.00000
+ 193 -33.20921 1.00000 -33.20921 1.00000
+ 194 -33.20411 1.00000 -33.20411 1.00000
+ 195 -33.20387 1.00000 -33.20387 1.00000
+ 196 -14.35323 1.00000 -14.35323 1.00000
+ 197 -13.92947 1.00000 -13.92947 1.00000
+ 198 -13.87836 1.00000 -13.87836 1.00000
+ 199 -13.86012 1.00000 -13.86012 1.00000
+ 200 -13.84766 1.00000 -13.84766 1.00000
+ 201 -13.83491 1.00000 -13.83491 1.00000
+ 202 -13.81578 1.00000 -13.81578 1.00000
+ 203 -13.75773 1.00000 -13.75773 1.00000
+ 204 -13.74630 1.00000 -13.74630 1.00000
+ 205 -13.71940 1.00000 -13.71940 1.00000
+ 206 -13.69963 1.00000 -13.69963 1.00000
+ 207 -13.67719 1.00000 -13.67719 1.00000
+ 208 -13.60498 1.00000 -13.60498 1.00000
+ 209 -13.58664 1.00000 -13.58664 1.00000
+ 210 -13.54548 1.00000 -13.54548 1.00000
+ 211 -13.52525 1.00000 -13.52525 1.00000
+ 212 -13.49797 1.00000 -13.49797 1.00000
+ 213 -13.43683 1.00000 -13.43683 1.00000
+ 214 -13.41957 1.00000 -13.41957 1.00000
+ 215 -13.36683 1.00000 -13.36683 1.00000
+ 216 -13.35511 1.00000 -13.35511 1.00000
+ 217 -13.34003 1.00000 -13.34003 1.00000
+ 218 -13.33390 1.00000 -13.33390 1.00000
+ 219 -13.33278 1.00000 -13.33278 1.00000
+ 220 -13.31990 1.00000 -13.31990 1.00000
+ 221 -13.31276 1.00000 -13.31276 1.00000
+ 222 -13.30224 1.00000 -13.30224 1.00000
+ 223 -13.28259 1.00000 -13.28259 1.00000
+ 224 -13.26697 1.00000 -13.26697 1.00000
+ 225 -13.23649 1.00000 -13.23649 1.00000
+ 226 -13.22297 1.00000 -13.22297 1.00000
+ 227 -13.21096 1.00000 -13.21096 1.00000
+ 228 -13.19795 1.00000 -13.19795 1.00000
+ 229 -13.19403 1.00000 -13.19403 1.00000
+ 230 -13.18275 1.00000 -13.18275 1.00000
+ 231 -13.16182 1.00000 -13.16182 1.00000
+ 232 -13.14284 1.00000 -13.14284 1.00000
+ 233 -13.13267 1.00000 -13.13267 1.00000
+ 234 -13.12188 1.00000 -13.12188 1.00000
+ 235 -13.11958 1.00000 -13.11958 1.00000
+ 236 -13.09873 1.00000 -13.09873 1.00000
+ 237 -13.09821 1.00000 -13.09821 1.00000
+ 238 -13.09454 1.00000 -13.09454 1.00000
+ 239 -13.05685 1.00000 -13.05685 1.00000
+ 240 -13.03863 1.00000 -13.03863 1.00000
+ 241 -13.02641 1.00000 -13.02641 1.00000
+ 242 -12.98538 1.00000 -12.98538 1.00000
+ 243 0.43956 1.00000 0.43956 1.00000
+ 244 0.44970 1.00000 0.44970 1.00000
+ 245 0.45248 1.00000 0.45248 1.00000
+ 246 0.53116 1.00000 0.53116 1.00000
+ 247 0.93155 1.00000 0.93155 1.00000
+ 248 0.93372 1.00000 0.93372 1.00000
+ 249 0.93498 1.00000 0.93498 1.00000
+ 250 0.93609 1.00000 0.93609 1.00000
+ 251 1.24868 1.00000 1.24868 1.00000
+ 252 1.27637 1.00000 1.27637 1.00000
+ 253 1.37435 1.00000 1.37435 1.00000
+ 254 1.40548 1.00000 1.40548 1.00000
+ 255 1.40605 1.00000 1.40605 1.00000
+ 256 1.49443 1.00000 1.49443 1.00000
+ 257 1.51357 1.00000 1.51357 1.00000
+ 258 1.51855 1.00000 1.51855 1.00000
+ 259 1.55156 1.00000 1.55156 1.00000
+ 260 1.59620 1.00000 1.59620 1.00000
+ 261 1.60090 1.00000 1.60090 1.00000
+ 262 1.60466 1.00000 1.60466 1.00000
+ 263 1.62023 1.00000 1.62023 1.00000
+ 264 1.65414 1.00000 1.65414 1.00000
+ 265 1.65679 1.00000 1.65679 1.00000
+ 266 1.66431 1.00000 1.66431 1.00000
+ 267 1.69621 1.00000 1.69621 1.00000
+ 268 1.70079 1.00000 1.70079 1.00000
+ 269 1.74009 1.00000 1.74009 1.00000
+ 270 1.77010 1.00000 1.77010 1.00000
+ 271 1.80939 1.00000 1.80939 1.00000
+ 272 1.85563 1.00000 1.85563 1.00000
+ 273 1.85582 1.00000 1.85582 1.00000
+ 274 1.88060 1.00000 1.88060 1.00000
+ 275 1.88488 1.00000 1.88488 1.00000
+ 276 1.98018 1.00000 1.98018 1.00000
+ 277 2.06939 1.00000 2.06939 1.00000
+ 278 2.10711 1.00000 2.10711 1.00000
+ 279 2.15484 1.00000 2.15484 1.00000
+ 280 2.18631 1.00000 2.18631 1.00000
+ 281 2.21091 1.00000 2.21091 1.00000
+ 282 2.26325 1.00000 2.26325 1.00000
+ 283 2.31714 1.00000 2.31714 1.00000
+ 284 2.38692 1.00000 2.38692 1.00000
+ 285 2.44913 1.00000 2.44913 1.00000
+ 286 2.48418 1.00000 2.48418 1.00000
+ 287 2.51360 1.00000 2.51360 1.00000
+ 288 2.51936 1.00000 2.51936 1.00000
+ 289 2.56611 1.00000 2.56611 1.00000
+ 290 2.57585 1.00000 2.57585 1.00000
+ 291 2.60901 1.00000 2.60901 1.00000
+ 292 2.69230 1.00000 2.69230 1.00000
+ 293 2.72281 1.00000 2.72281 1.00000
+ 294 2.73700 1.00000 2.73700 1.00000
+ 295 2.80444 1.00000 2.80444 1.00000
+ 296 2.83699 1.00000 2.83699 1.00000
+ 297 2.85782 1.00000 2.85782 1.00000
+ 298 2.89522 1.00000 2.89522 1.00000
+ 299 2.98299 1.00000 2.98299 1.00000
+ 300 3.03274 1.00000 3.03274 1.00000
+ 301 3.04693 1.00000 3.04693 1.00000
+ 302 3.17228 1.00000 3.17228 1.00000
+ 303 3.24232 1.00000 3.24232 1.00000
+ 304 3.27246 1.00000 3.27246 1.00000
+ 305 3.38662 1.00000 3.38662 1.00000
+ 306 3.38675 1.00000 3.38675 1.00000
+ 307 3.44767 1.00000 3.44767 1.00000
+ 308 3.44901 1.00000 3.44901 1.00000
+ 309 3.50063 1.00000 3.50063 1.00000
+ 310 3.62452 1.00000 3.62452 1.00000
+ 311 3.63815 1.00000 3.63815 1.00000
+ 312 3.66833 1.00000 3.66833 1.00000
+ 313 3.75107 1.00000 3.75107 1.00000
+ 314 4.01641 1.00000 4.01641 1.00000
+ 315 4.05086 1.00000 4.05086 1.00000
+ 316 4.07745 1.00000 4.07745 1.00000
+ 317 4.12663 1.00000 4.12663 1.00000
+ 318 4.12784 1.00000 4.12784 1.00000
+ 319 4.13981 1.00000 4.13981 1.00000
+ 320 4.14293 1.00000 4.14293 1.00000
+ 321 4.15603 1.00000 4.15603 1.00000
+ 322 4.18466 1.00000 4.18466 1.00000
+ 323 4.20068 1.00000 4.20068 1.00000
+ 324 4.22147 1.00000 4.22147 1.00000
+ 325 4.23574 1.00000 4.23574 1.00000
+ 326 4.24491 1.00000 4.24491 1.00000
+ 327 4.27133 1.00000 4.27133 1.00000
+ 328 4.32869 1.00000 4.32869 1.00000
+ 329 4.34637 1.00000 4.34637 1.00000
+ 330 4.35926 1.00000 4.35926 1.00000
+ 331 4.37297 1.00000 4.37297 1.00000
+ 332 4.40211 1.00000 4.40211 1.00000
+ 333 4.40982 1.00000 4.40982 1.00000
+ 334 4.41535 1.00000 4.41535 1.00000
+ 335 4.41773 1.00000 4.41773 1.00000
+ 336 4.42179 1.00000 4.42179 1.00000
+ 337 4.44338 1.00000 4.44338 1.00000
+ 338 4.44537 1.00000 4.44537 1.00000
+ 339 4.45969 1.00000 4.45969 1.00000
+ 340 4.47174 1.00000 4.47174 1.00000
+ 341 4.50698 1.00000 4.50698 1.00000
+ 342 4.51265 1.00000 4.51265 1.00000
+ 343 4.53848 1.00000 4.53848 1.00000
+ 344 4.54977 1.00000 4.54977 1.00000
+ 345 4.56110 1.00000 4.56110 1.00000
+ 346 4.57060 1.00000 4.57060 1.00000
+ 347 4.59539 1.00000 4.59539 1.00000
+ 348 4.65155 1.00000 4.65155 1.00000
+ 349 4.65729 1.00000 4.65729 1.00000
+ 350 4.66192 1.00000 4.66192 1.00000
+ 351 4.68881 1.00000 4.68881 1.00000
+ 352 4.69867 1.00000 4.69867 1.00000
+ 353 4.73794 1.00000 4.73794 1.00000
+ 354 4.74406 1.00000 4.74406 1.00000
+ 355 4.75089 1.00000 4.75089 1.00000
+ 356 4.77051 1.00000 4.77051 1.00000
+ 357 4.77145 1.00000 4.77145 1.00000
+ 358 4.78255 1.00000 4.78255 1.00000
+ 359 4.81131 1.00000 4.81131 1.00000
+ 360 4.82168 1.00000 4.82168 1.00000
+ 361 4.85190 1.00000 4.85190 1.00000
+ 362 4.85781 1.00000 4.85781 1.00000
+ 363 4.92517 1.00000 4.92517 1.00000
+ 364 4.98022 1.00000 4.98022 1.00000
+ 365 4.98491 1.00000 4.98491 1.00000
+ 366 4.98917 1.00000 4.98917 1.00000
+ 367 4.99300 1.00000 4.99300 1.00000
+ 368 5.00523 1.00000 5.00523 1.00000
+ 369 5.01391 1.00000 5.01391 1.00000
+ 370 5.07913 1.00000 5.07913 1.00000
+ 371 5.08226 1.00000 5.08226 1.00000
+ 372 5.11382 1.00000 5.11382 1.00000
+ 373 5.19802 1.00000 5.19802 1.00000
+ 374 5.20090 1.00000 5.20090 1.00000
+ 375 5.22763 1.00000 5.22763 1.00000
+ 376 5.23211 1.00000 5.23211 1.00000
+ 377 5.29893 1.00000 5.29893 1.00000
+ 378 5.30145 1.00000 5.30145 1.00000
+ 379 5.34763 1.00000 5.34763 1.00000
+ 380 5.43324 1.00000 5.43324 1.00000
+ 381 5.44803 1.00000 5.44803 1.00000
+ 382 5.44840 1.00000 5.44840 1.00000
+ 383 5.47840 1.00000 5.47840 1.00000
+ 384 6.96447 0.99999 6.96447 0.99999
+ 385 9.39850 0.00001 9.39850 0.00001
+ 386 10.42579 0.00000 10.42579 0.00000
+ 387 10.50091 0.00000 10.50091 0.00000
+ 388 10.56697 0.00000 10.56697 0.00000
+ 389 11.81933 0.00000 11.81933 0.00000
+ 390 12.04726 0.00000 12.04726 0.00000
+ 391 12.31990 0.00000 12.31990 0.00000
+ 392 12.42484 0.00000 12.42484 0.00000
+ 393 12.44771 0.00000 12.44771 0.00000
+ 394 12.54799 0.00000 12.54799 0.00000
+ 395 12.63715 0.00000 12.63715 0.00000
+ 396 12.69407 0.00000 12.69407 0.00000
+ 397 12.70039 0.00000 12.70039 0.00000
+ 398 12.87574 0.00000 12.87574 0.00000
+ 399 13.01411 0.00000 13.01411 0.00000
+ 400 13.06008 0.00000 13.06008 0.00000
+ 401 13.28735 0.00000 13.28735 0.00000
+ 402 13.29063 0.00000 13.29063 0.00000
+ 403 13.52516 0.00000 13.52516 0.00000
+ 404 13.72656 0.00000 13.72656 0.00000
+ 405 13.78210 0.00000 13.78210 0.00000
+ 406 14.00102 0.00000 14.00102 0.00000
+ 407 14.05029 0.00000 14.05029 0.00000
+ 408 14.05212 0.00000 14.05212 0.00000
+ 409 14.09184 0.00000 14.09184 0.00000
+ 410 14.10895 0.00000 14.10895 0.00000
+ 411 14.12825 0.00000 14.12825 0.00000
+ 412 14.17985 0.00000 14.17985 0.00000
+ 413 14.39553 0.00000 14.39553 0.00000
+ 414 14.50063 0.00000 14.50063 0.00000
+ 415 14.52482 0.00000 14.52482 0.00000
+ 416 14.72879 0.00000 14.72879 0.00000
+ 417 14.74511 0.00000 14.74511 0.00000
+ 418 14.84647 0.00000 14.84647 0.00000
+ 419 14.90435 0.00000 14.90435 0.00000
+ 420 14.92153 0.00000 14.92153 0.00000
+ 421 15.03346 0.00000 15.03346 0.00000
+ 422 15.06494 0.00000 15.06494 0.00000
+ 423 15.15659 0.00000 15.15659 0.00000
+ 424 15.28057 0.00000 15.28057 0.00000
+ 425 15.28580 0.00000 15.28580 0.00000
+ 426 15.40263 0.00000 15.40263 0.00000
+ 427 15.44016 0.00000 15.44016 0.00000
+ 428 15.46411 0.00000 15.46411 0.00000
+ 429 15.49646 0.00000 15.49646 0.00000
+ 430 15.51954 0.00000 15.51954 0.00000
+ 431 15.58521 0.00000 15.58521 0.00000
+ 432 15.68700 0.00000 15.68700 0.00000
+ 433 15.69083 0.00000 15.69083 0.00000
+ 434 15.76275 0.00000 15.76275 0.00000
+ 435 15.89875 0.00000 15.89875 0.00000
+ 436 15.90933 0.00000 15.90933 0.00000
+ 437 15.98663 0.00000 15.98663 0.00000
+ 438 16.27030 0.00000 16.27030 0.00000
+ 439 16.31592 0.00000 16.31592 0.00000
+ 440 16.34363 0.00000 16.34363 0.00000
+ 441 16.36851 0.00000 16.36851 0.00000
+ 442 16.41138 0.00000 16.41138 0.00000
+ 443 16.47161 0.00000 16.47161 0.00000
+ 444 16.47984 0.00000 16.47984 0.00000
+ 445 16.52052 0.00000 16.52052 0.00000
+ 446 16.53699 0.00000 16.53699 0.00000
+ 447 16.60369 0.00000 16.60369 0.00000
+ 448 16.63996 0.00000 16.63996 0.00000
+ 449 16.73476 0.00000 16.73476 0.00000
+ 450 16.75813 0.00000 16.75813 0.00000
+ 451 16.79167 0.00000 16.79167 0.00000
+ 452 16.90143 0.00000 16.90143 0.00000
+ 453 16.97915 0.00000 16.97915 0.00000
+ 454 17.00913 0.00000 17.00913 0.00000
+ 455 17.03246 0.00000 17.03246 0.00000
+ 456 17.09304 0.00000 17.09716 0.00000
+ 457 17.13449 0.00000 17.13449 0.00000
+ 458 17.14013 0.00000 17.14013 0.00000
+ 459 17.14321 0.00000 17.14321 0.00000
+ 460 17.17949 0.00000 17.20765 0.00000
+ 461 17.20768 0.00000 17.25287 0.00000
+ 462 17.25287 0.00000 17.30502 0.00000
+ 463 17.30966 0.00000 17.31418 0.00000
+ 464 17.33686 0.00000 17.33691 0.00000
+ 465 17.47223 0.00000 17.47223 0.00000
+
+Fermi level: 8.18148
+
+Gap: 2.434 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01081 0.00131 -0.06482
+ 1 Mg 0.02045 0.01101 -0.02758
+ 2 Mg -0.01434 0.01241 0.01988
+ 3 Mg 0.00261 -0.02677 0.00237
+ 4 Mg -0.02045 -0.01101 0.02758
+ 5 Mg 0.03523 0.00098 -0.01231
+ 6 Mg -0.01081 -0.00131 0.06482
+ 7 Mg -0.00756 0.00290 0.01773
+ 8 Mg 0.02805 0.00972 -0.02263
+ 9 Mg -0.00261 0.02677 -0.00237
+ 10 Mg 0.02345 0.02616 0.00455
+ 11 Mg 0.01434 -0.01241 -0.01988
+ 12 Mg 0.01044 -0.01254 0.01711
+ 13 Mg 0.01459 -0.01973 -0.02555
+ 14 Mg -0.00280 0.03950 0.00703
+ 15 Mg 0.03992 0.03074 0.04606
+ 16 Mg -0.01773 -0.00718 -0.00377
+ 17 Mg 0.05941 0.01056 0.02605
+ 18 Mg 0.01281 -0.00389 0.02202
+ 19 Mg -0.01039 -0.02575 -0.06237
+ 20 Mg 0.02077 0.00001 0.03762
+ 21 Mg 0.00743 0.00035 0.03164
+ 22 Mg -0.01213 0.01226 -0.01618
+ 23 Mg -0.02049 -0.01829 -0.00065
+ 24 Mg 0.01470 0.00785 0.02903
+ 25 Mg -0.02240 -0.00289 -0.02338
+ 26 Mg 0.03586 -0.00150 -0.00351
+ 27 Mg 0.01039 0.02575 0.06237
+ 28 Mg -0.01281 0.00389 -0.02202
+ 29 Mg 0.01773 0.00718 0.00377
+ 30 Mg -0.03992 -0.03074 -0.04606
+ 31 Mg 0.00280 -0.03950 -0.00703
+ 32 Mg -0.00745 0.02596 0.00030
+ 33 Mg 0.02240 0.00289 0.02338
+ 34 Mg -0.01470 -0.00785 -0.02903
+ 35 Mg 0.01213 -0.01226 0.01618
+ 36 Mg -0.00743 -0.00035 -0.03164
+ 37 Mg -0.02077 -0.00000 -0.03762
+ 38 Mg -0.02805 -0.00972 0.02263
+ 39 Mg 0.00756 -0.00290 -0.01773
+ 40 Mg -0.03586 0.00150 0.00351
+ 41 Mg -0.03523 -0.00098 0.01231
+ 42 Mg -0.01459 0.01973 0.02555
+ 43 Mg -0.01044 0.01254 -0.01711
+ 44 Mg 0.00745 -0.02596 -0.00030
+ 45 Mg -0.02345 -0.02616 -0.00455
+ 46 Mg -0.05941 -0.01056 -0.02605
+ 47 Mg 0.02049 0.01829 0.00065
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.02311 0.01174 0.02543
+ 50 O 0.00823 0.02282 0.01364
+ 51 O 0.01624 -0.00774 0.03661
+ 52 O 0.00748 0.00526 0.01734
+ 53 O -0.01703 -0.00288 0.00940
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.03082 0.00206 -0.02241
+ 56 O -0.00748 -0.00526 -0.01734
+ 57 O -0.02648 -0.02814 -0.01238
+ 58 O 0.04628 0.00782 -0.02555
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O 0.03449 0.00898 -0.01364
+ 61 O -0.00823 -0.02282 -0.01364
+ 62 O -0.01013 0.02195 0.03259
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.02311 -0.01173 -0.02543
+ 65 O -0.06006 -0.01015 0.03316
+ 66 O -0.03449 -0.00898 0.01364
+ 67 O 0.00116 -0.00097 0.00180
+ 68 O 0.01729 -0.01373 0.02466
+ 69 O -0.01624 0.00774 -0.03661
+ 70 O 0.00134 0.00023 -0.00074
+ 71 O -0.03082 -0.00206 0.02241
+ 72 O -0.00547 -0.00100 -0.01022
+ 73 O -0.01526 0.01407 -0.02578
+ 74 O 0.01703 0.00288 -0.00940
+ 75 O -0.02964 -0.02065 0.00369
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.00928 -0.00556 -0.01634
+ 78 O 0.01526 -0.01407 0.02578
+ 79 O 0.00547 0.00100 0.01022
+ 80 O -0.04628 -0.00782 0.02555
+ 81 O -0.02416 0.00641 -0.03224
+ 82 O 0.00000 -0.00000 -0.00000
+ 83 O -0.00139 -0.02166 -0.01742
+ 84 O -0.01729 0.01373 -0.02466
+ 85 O -0.00116 0.00097 -0.00180
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O 0.06006 0.01015 -0.03316
+ 88 O 0.00139 0.02166 0.01741
+ 89 O 0.01013 -0.02195 -0.03259
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O -0.00134 -0.00023 0.00074
+ 92 O 0.00928 0.00556 0.01634
+ 93 O 0.02648 0.02814 0.01238
+ 94 O 0.02964 0.02065 -0.00369
+ 95 O 0.02416 -0.00640 0.03224
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg MgO
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.278326 0.132041 7.787991 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.572427 -2.172289 7.112273 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.181045 5.255505 7.785723 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.413826 2.913130 7.064982 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.853701 0.138666 7.831745 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.672470 0.581513 6.341893 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.559600 -2.165664 7.156026 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.005332 -1.727030 5.717434 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.502930 -1.287284 4.265379 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023624 5.221363 7.879036 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.609810 5.658261 6.445043 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.743594 2.878988 7.158295 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.835268 3.350973 5.671906 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.823801 3.769561 4.274978 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.468467 0.523532 6.443156 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.886120 0.963731 4.988433 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.737583 1.432424 3.546979 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.195049 -1.720192 5.701121 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580642 -1.322591 4.269674 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005954 -0.814955 2.827901 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570617 5.673176 6.393521 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.126078 6.222097 5.264103 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.546066 6.536111 3.548173 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325878 3.315474 5.732739 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.858785 3.517903 4.444178 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.125815 4.024928 2.780413 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.023292 1.012486 4.977860 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443405 1.395991 3.576678 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856808 1.903626 2.134905 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.175034 -0.851389 2.857600 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.551331 -0.382695 1.416146 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.031016 0.057504 -0.038577 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.212417 6.106415 4.988467 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.844540 6.724224 3.624166 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.140060 7.231249 1.960401 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.264791 4.213040 2.856406 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.844803 4.527054 1.140476 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.851892 5.075975 0.011058 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.940381 1.868319 2.139200 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442783 2.308065 0.687145 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.726511 -0.431451 1.426719 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.109920 -0.000477 0.062686 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.207276 6.979590 2.129601 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.553993 7.398178 0.732673 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.818661 4.642736 1.416112 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.328535 5.090890 -0.040464 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.554754 2.301227 0.703458 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705199 7.433678 0.671840 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305915 -0.203953 4.628593 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.474824 7.761526 3.926142 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.393851 4.943796 4.618881 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.081013 2.611092 3.937074 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.796488 -0.134631 4.590819 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.819712 7.673974 3.889632 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.950064 8.138060 2.467505 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.260921 8.536190 1.122219 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.634322 4.953066 4.578934 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374575 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.033655 2.651792 3.897718 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.556253 2.987625 2.478438 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.084219 3.502061 1.072179 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.868464 0.784988 1.775986 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.837140 1.155688 0.376656 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.685070 8.097359 2.506861 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.944044 8.722618 0.960683 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.679042 6.397331 8.146478 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.675126 5.805355 1.785697 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015193 6.246070 0.356000 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.538438 3.075178 2.514946 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.010390 3.510717 1.093754 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.590517 1.296778 8.235825 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.233939 0.715666 1.813760 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.705857 1.220128 0.354826 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.495118 6.372502 8.233794 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.284384 6.837714 6.708193 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.708336 7.238434 5.310826 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.353047 5.796085 1.825645 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.844335 6.231222 0.394823 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.483286 1.290633 8.020790 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.195859 1.737162 6.797540 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.662769 2.026533 5.443895 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.399689 -0.574652 6.027923 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.954164 6.843860 6.923228 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.365494 7.247091 5.332400 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296468 4.503081 6.048578 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.057667 1.761991 6.710224 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.542195 2.212961 5.282360 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.731593 -0.639093 6.049753 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.874391 4.517929 6.009755 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:32:33 60.151363 -4.03 +0.0000
+iter: 2 18:32:37 60.151274 -5.05 -3.84 +0.0000
+iter: 3 18:32:42 60.151310c -6.08 -3.86 +0.0000
+iter: 4 18:32:46 60.151465c -5.88 -3.89 +0.0000
+iter: 5 18:32:51 60.151466c -6.34 -4.25c +0.0000
+iter: 6 18:32:56 60.151482c -6.99 -4.46c +0.0000
+iter: 7 18:33:00 60.151481c -8.04c -4.78c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.260265, -7.602301, -2.799170) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1245.046785
+Potential: +1790.980525
+External: +0.000000
+XC: -495.864596
+Entropy (-ST): -0.000027
+Local: +10.082351
+SIC: +0.000000
+--------------------------
+Free energy: +60.151467
+Extrapolated: +60.151481
+
+Spin contamination: 0.000009 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.95008 1.00000 -68.95008 1.00000
+ 1 -67.20652 1.00000 -67.20652 1.00000
+ 2 -67.20630 1.00000 -67.20630 1.00000
+ 3 -67.20603 1.00000 -67.20603 1.00000
+ 4 -67.20537 1.00000 -67.20537 1.00000
+ 5 -67.19899 1.00000 -67.19899 1.00000
+ 6 -67.19872 1.00000 -67.19872 1.00000
+ 7 -66.76838 1.00000 -66.76838 1.00000
+ 8 -66.76746 1.00000 -66.76746 1.00000
+ 9 -66.76696 1.00000 -66.76696 1.00000
+ 10 -66.76665 1.00000 -66.76665 1.00000
+ 11 -66.74061 1.00000 -66.74061 1.00000
+ 12 -66.73945 1.00000 -66.73945 1.00000
+ 13 -66.73845 1.00000 -66.73845 1.00000
+ 14 -66.73780 1.00000 -66.73780 1.00000
+ 15 -66.72920 1.00000 -66.72920 1.00000
+ 16 -66.72912 1.00000 -66.72912 1.00000
+ 17 -66.72857 1.00000 -66.72857 1.00000
+ 18 -66.72850 1.00000 -66.72850 1.00000
+ 19 -66.69585 1.00000 -66.69585 1.00000
+ 20 -66.69517 1.00000 -66.69517 1.00000
+ 21 -66.69342 1.00000 -66.69342 1.00000
+ 22 -66.69334 1.00000 -66.69334 1.00000
+ 23 -66.68603 1.00000 -66.68603 1.00000
+ 24 -66.68546 1.00000 -66.68546 1.00000
+ 25 -66.68502 1.00000 -66.68502 1.00000
+ 26 -66.68499 1.00000 -66.68499 1.00000
+ 27 -66.66243 1.00000 -66.66243 1.00000
+ 28 -66.66156 1.00000 -66.66156 1.00000
+ 29 -66.66087 1.00000 -66.66087 1.00000
+ 30 -66.66084 1.00000 -66.66084 1.00000
+ 31 -66.66082 1.00000 -66.66082 1.00000
+ 32 -66.66020 1.00000 -66.66020 1.00000
+ 33 -66.65958 1.00000 -66.65958 1.00000
+ 34 -66.65867 1.00000 -66.65867 1.00000
+ 35 -66.58214 1.00000 -66.58214 1.00000
+ 36 -66.58166 1.00000 -66.58166 1.00000
+ 37 -66.58129 1.00000 -66.58129 1.00000
+ 38 -66.58123 1.00000 -66.58123 1.00000
+ 39 -66.55374 1.00000 -66.55374 1.00000
+ 40 -66.55351 1.00000 -66.55351 1.00000
+ 41 -66.52258 1.00000 -66.52258 1.00000
+ 42 -66.52232 1.00000 -66.52232 1.00000
+ 43 -66.48939 1.00000 -66.48939 1.00000
+ 44 -66.48866 1.00000 -66.48866 1.00000
+ 45 -66.48705 1.00000 -66.48705 1.00000
+ 46 -66.48683 1.00000 -66.48683 1.00000
+ 47 -66.48654 1.00000 -66.48654 1.00000
+ 48 -66.48647 1.00000 -66.48647 1.00000
+ 49 -35.70004 1.00000 -35.70004 1.00000
+ 50 -35.69501 1.00000 -35.69501 1.00000
+ 51 -35.69451 1.00000 -35.69451 1.00000
+ 52 -34.00750 1.00000 -34.00750 1.00000
+ 53 -34.00372 1.00000 -34.00372 1.00000
+ 54 -34.00015 1.00000 -34.00015 1.00000
+ 55 -33.99962 1.00000 -33.99962 1.00000
+ 56 -33.99898 1.00000 -33.99898 1.00000
+ 57 -33.99436 1.00000 -33.99436 1.00000
+ 58 -33.91845 1.00000 -33.91845 1.00000
+ 59 -33.91757 1.00000 -33.91757 1.00000
+ 60 -33.91664 1.00000 -33.91664 1.00000
+ 61 -33.91662 1.00000 -33.91662 1.00000
+ 62 -33.91611 1.00000 -33.91611 1.00000
+ 63 -33.91242 1.00000 -33.91242 1.00000
+ 64 -33.91235 1.00000 -33.91235 1.00000
+ 65 -33.90939 1.00000 -33.90939 1.00000
+ 66 -33.90873 1.00000 -33.90873 1.00000
+ 67 -33.90788 1.00000 -33.90788 1.00000
+ 68 -33.90389 1.00000 -33.90389 1.00000
+ 69 -33.90321 1.00000 -33.90321 1.00000
+ 70 -33.54037 1.00000 -33.54037 1.00000
+ 71 -33.53180 1.00000 -33.53180 1.00000
+ 72 -33.53038 1.00000 -33.53038 1.00000
+ 73 -33.52541 1.00000 -33.52541 1.00000
+ 74 -33.52363 1.00000 -33.52363 1.00000
+ 75 -33.51874 1.00000 -33.51874 1.00000
+ 76 -33.50919 1.00000 -33.50919 1.00000
+ 77 -33.50807 1.00000 -33.50807 1.00000
+ 78 -33.50735 1.00000 -33.50735 1.00000
+ 79 -33.50250 1.00000 -33.50250 1.00000
+ 80 -33.50217 1.00000 -33.50217 1.00000
+ 81 -33.50003 1.00000 -33.50003 1.00000
+ 82 -33.49884 1.00000 -33.49884 1.00000
+ 83 -33.49706 1.00000 -33.49706 1.00000
+ 84 -33.49239 1.00000 -33.49239 1.00000
+ 85 -33.49223 1.00000 -33.49223 1.00000
+ 86 -33.48346 1.00000 -33.48346 1.00000
+ 87 -33.48119 1.00000 -33.48119 1.00000
+ 88 -33.48085 1.00000 -33.48085 1.00000
+ 89 -33.48070 1.00000 -33.48070 1.00000
+ 90 -33.48012 1.00000 -33.48012 1.00000
+ 91 -33.47886 1.00000 -33.47886 1.00000
+ 92 -33.47851 1.00000 -33.47851 1.00000
+ 93 -33.47320 1.00000 -33.47320 1.00000
+ 94 -33.47069 1.00000 -33.47069 1.00000
+ 95 -33.47057 1.00000 -33.47057 1.00000
+ 96 -33.46399 1.00000 -33.46399 1.00000
+ 97 -33.46175 1.00000 -33.46175 1.00000
+ 98 -33.46170 1.00000 -33.46170 1.00000
+ 99 -33.45788 1.00000 -33.45788 1.00000
+ 100 -33.45759 1.00000 -33.45759 1.00000
+ 101 -33.45583 1.00000 -33.45583 1.00000
+ 102 -33.45562 1.00000 -33.45562 1.00000
+ 103 -33.45552 1.00000 -33.45552 1.00000
+ 104 -33.45434 1.00000 -33.45434 1.00000
+ 105 -33.45419 1.00000 -33.45419 1.00000
+ 106 -33.45277 1.00000 -33.45277 1.00000
+ 107 -33.44886 1.00000 -33.44886 1.00000
+ 108 -33.44883 1.00000 -33.44883 1.00000
+ 109 -33.44867 1.00000 -33.44867 1.00000
+ 110 -33.44804 1.00000 -33.44804 1.00000
+ 111 -33.44694 1.00000 -33.44694 1.00000
+ 112 -33.44324 1.00000 -33.44324 1.00000
+ 113 -33.44243 1.00000 -33.44243 1.00000
+ 114 -33.43854 1.00000 -33.43854 1.00000
+ 115 -33.43740 1.00000 -33.43740 1.00000
+ 116 -33.43695 1.00000 -33.43695 1.00000
+ 117 -33.43654 1.00000 -33.43654 1.00000
+ 118 -33.43098 1.00000 -33.43098 1.00000
+ 119 -33.42982 1.00000 -33.42982 1.00000
+ 120 -33.42970 1.00000 -33.42970 1.00000
+ 121 -33.42786 1.00000 -33.42786 1.00000
+ 122 -33.42646 1.00000 -33.42646 1.00000
+ 123 -33.42547 1.00000 -33.42547 1.00000
+ 124 -33.41826 1.00000 -33.41826 1.00000
+ 125 -33.41688 1.00000 -33.41688 1.00000
+ 126 -33.41681 1.00000 -33.41681 1.00000
+ 127 -33.41062 1.00000 -33.41062 1.00000
+ 128 -33.40964 1.00000 -33.40964 1.00000
+ 129 -33.40897 1.00000 -33.40897 1.00000
+ 130 -33.40816 1.00000 -33.40816 1.00000
+ 131 -33.40708 1.00000 -33.40708 1.00000
+ 132 -33.40419 1.00000 -33.40419 1.00000
+ 133 -33.40349 1.00000 -33.40349 1.00000
+ 134 -33.40185 1.00000 -33.40185 1.00000
+ 135 -33.39767 1.00000 -33.39767 1.00000
+ 136 -33.39707 1.00000 -33.39707 1.00000
+ 137 -33.39495 1.00000 -33.39495 1.00000
+ 138 -33.39326 1.00000 -33.39326 1.00000
+ 139 -33.39050 1.00000 -33.39050 1.00000
+ 140 -33.38992 1.00000 -33.38992 1.00000
+ 141 -33.38895 1.00000 -33.38895 1.00000
+ 142 -33.38724 1.00000 -33.38724 1.00000
+ 143 -33.38692 1.00000 -33.38692 1.00000
+ 144 -33.38583 1.00000 -33.38583 1.00000
+ 145 -33.38568 1.00000 -33.38568 1.00000
+ 146 -33.38478 1.00000 -33.38478 1.00000
+ 147 -33.38234 1.00000 -33.38234 1.00000
+ 148 -33.38085 1.00000 -33.38085 1.00000
+ 149 -33.38026 1.00000 -33.38026 1.00000
+ 150 -33.37943 1.00000 -33.37943 1.00000
+ 151 -33.37855 1.00000 -33.37855 1.00000
+ 152 -33.36752 1.00000 -33.36752 1.00000
+ 153 -33.36210 1.00000 -33.36210 1.00000
+ 154 -33.32004 1.00000 -33.32004 1.00000
+ 155 -33.31933 1.00000 -33.31933 1.00000
+ 156 -33.31932 1.00000 -33.31932 1.00000
+ 157 -33.31875 1.00000 -33.31875 1.00000
+ 158 -33.31653 1.00000 -33.31653 1.00000
+ 159 -33.31557 1.00000 -33.31557 1.00000
+ 160 -33.31534 1.00000 -33.31534 1.00000
+ 161 -33.31527 1.00000 -33.31527 1.00000
+ 162 -33.31440 1.00000 -33.31440 1.00000
+ 163 -33.31401 1.00000 -33.31401 1.00000
+ 164 -33.31373 1.00000 -33.31373 1.00000
+ 165 -33.31334 1.00000 -33.31334 1.00000
+ 166 -33.29261 1.00000 -33.29261 1.00000
+ 167 -33.29208 1.00000 -33.29208 1.00000
+ 168 -33.28908 1.00000 -33.28908 1.00000
+ 169 -33.28788 1.00000 -33.28788 1.00000
+ 170 -33.28733 1.00000 -33.28733 1.00000
+ 171 -33.28698 1.00000 -33.28698 1.00000
+ 172 -33.26228 1.00000 -33.26228 1.00000
+ 173 -33.26147 1.00000 -33.26147 1.00000
+ 174 -33.25851 1.00000 -33.25851 1.00000
+ 175 -33.25801 1.00000 -33.25801 1.00000
+ 176 -33.25629 1.00000 -33.25629 1.00000
+ 177 -33.25472 1.00000 -33.25472 1.00000
+ 178 -33.24002 1.00000 -33.24002 1.00000
+ 179 -33.23794 1.00000 -33.23794 1.00000
+ 180 -33.22878 1.00000 -33.22878 1.00000
+ 181 -33.22866 1.00000 -33.22866 1.00000
+ 182 -33.22584 1.00000 -33.22584 1.00000
+ 183 -33.22558 1.00000 -33.22558 1.00000
+ 184 -33.22544 1.00000 -33.22544 1.00000
+ 185 -33.22503 1.00000 -33.22503 1.00000
+ 186 -33.21933 1.00000 -33.21933 1.00000
+ 187 -33.21854 1.00000 -33.21854 1.00000
+ 188 -33.21794 1.00000 -33.21794 1.00000
+ 189 -33.21741 1.00000 -33.21741 1.00000
+ 190 -33.21633 1.00000 -33.21633 1.00000
+ 191 -33.21529 1.00000 -33.21529 1.00000
+ 192 -33.21371 1.00000 -33.21371 1.00000
+ 193 -33.21311 1.00000 -33.21311 1.00000
+ 194 -33.21009 1.00000 -33.21009 1.00000
+ 195 -33.20988 1.00000 -33.20988 1.00000
+ 196 -14.35282 1.00000 -14.35282 1.00000
+ 197 -13.93183 1.00000 -13.93183 1.00000
+ 198 -13.87505 1.00000 -13.87505 1.00000
+ 199 -13.86253 1.00000 -13.86253 1.00000
+ 200 -13.84764 1.00000 -13.84764 1.00000
+ 201 -13.83561 1.00000 -13.83561 1.00000
+ 202 -13.81768 1.00000 -13.81768 1.00000
+ 203 -13.74835 1.00000 -13.74835 1.00000
+ 204 -13.74664 1.00000 -13.74664 1.00000
+ 205 -13.71916 1.00000 -13.71916 1.00000
+ 206 -13.69842 1.00000 -13.69842 1.00000
+ 207 -13.67746 1.00000 -13.67746 1.00000
+ 208 -13.60825 1.00000 -13.60825 1.00000
+ 209 -13.58464 1.00000 -13.58464 1.00000
+ 210 -13.54366 1.00000 -13.54366 1.00000
+ 211 -13.52132 1.00000 -13.52132 1.00000
+ 212 -13.49497 1.00000 -13.49497 1.00000
+ 213 -13.43845 1.00000 -13.43845 1.00000
+ 214 -13.41626 1.00000 -13.41626 1.00000
+ 215 -13.36818 1.00000 -13.36818 1.00000
+ 216 -13.35459 1.00000 -13.35459 1.00000
+ 217 -13.33858 1.00000 -13.33858 1.00000
+ 218 -13.33485 1.00000 -13.33485 1.00000
+ 219 -13.32876 1.00000 -13.32876 1.00000
+ 220 -13.31789 1.00000 -13.31789 1.00000
+ 221 -13.30515 1.00000 -13.30515 1.00000
+ 222 -13.29829 1.00000 -13.29829 1.00000
+ 223 -13.27871 1.00000 -13.27871 1.00000
+ 224 -13.26470 1.00000 -13.26470 1.00000
+ 225 -13.23373 1.00000 -13.23373 1.00000
+ 226 -13.21859 1.00000 -13.21859 1.00000
+ 227 -13.21379 1.00000 -13.21379 1.00000
+ 228 -13.19761 1.00000 -13.19761 1.00000
+ 229 -13.19445 1.00000 -13.19445 1.00000
+ 230 -13.18016 1.00000 -13.18016 1.00000
+ 231 -13.16110 1.00000 -13.16110 1.00000
+ 232 -13.14415 1.00000 -13.14415 1.00000
+ 233 -13.13028 1.00000 -13.13028 1.00000
+ 234 -13.12287 1.00000 -13.12287 1.00000
+ 235 -13.12177 1.00000 -13.12177 1.00000
+ 236 -13.09949 1.00000 -13.09949 1.00000
+ 237 -13.09790 1.00000 -13.09790 1.00000
+ 238 -13.09364 1.00000 -13.09364 1.00000
+ 239 -13.06017 1.00000 -13.06017 1.00000
+ 240 -13.04688 1.00000 -13.04688 1.00000
+ 241 -13.03717 1.00000 -13.03717 1.00000
+ 242 -12.99786 1.00000 -12.99786 1.00000
+ 243 0.44039 1.00000 0.44039 1.00000
+ 244 0.45029 1.00000 0.45029 1.00000
+ 245 0.45311 1.00000 0.45311 1.00000
+ 246 0.53152 1.00000 0.53152 1.00000
+ 247 0.93458 1.00000 0.93458 1.00000
+ 248 0.93512 1.00000 0.93512 1.00000
+ 249 0.93660 1.00000 0.93660 1.00000
+ 250 0.93766 1.00000 0.93766 1.00000
+ 251 1.24592 1.00000 1.24592 1.00000
+ 252 1.27508 1.00000 1.27508 1.00000
+ 253 1.37155 1.00000 1.37155 1.00000
+ 254 1.41149 1.00000 1.41149 1.00000
+ 255 1.41164 1.00000 1.41164 1.00000
+ 256 1.49412 1.00000 1.49412 1.00000
+ 257 1.51308 1.00000 1.51308 1.00000
+ 258 1.51718 1.00000 1.51718 1.00000
+ 259 1.55066 1.00000 1.55066 1.00000
+ 260 1.59625 1.00000 1.59625 1.00000
+ 261 1.60517 1.00000 1.60517 1.00000
+ 262 1.60546 1.00000 1.60546 1.00000
+ 263 1.62103 1.00000 1.62103 1.00000
+ 264 1.65651 1.00000 1.65651 1.00000
+ 265 1.65937 1.00000 1.65937 1.00000
+ 266 1.66356 1.00000 1.66356 1.00000
+ 267 1.69639 1.00000 1.69639 1.00000
+ 268 1.70220 1.00000 1.70220 1.00000
+ 269 1.73882 1.00000 1.73882 1.00000
+ 270 1.77018 1.00000 1.77018 1.00000
+ 271 1.80957 1.00000 1.80957 1.00000
+ 272 1.85305 1.00000 1.85305 1.00000
+ 273 1.85606 1.00000 1.85606 1.00000
+ 274 1.88144 1.00000 1.88144 1.00000
+ 275 1.88275 1.00000 1.88275 1.00000
+ 276 1.98165 1.00000 1.98165 1.00000
+ 277 2.07284 1.00000 2.07284 1.00000
+ 278 2.10667 1.00000 2.10667 1.00000
+ 279 2.15607 1.00000 2.15607 1.00000
+ 280 2.18926 1.00000 2.18926 1.00000
+ 281 2.20746 1.00000 2.20746 1.00000
+ 282 2.26387 1.00000 2.26387 1.00000
+ 283 2.31244 1.00000 2.31244 1.00000
+ 284 2.38866 1.00000 2.38866 1.00000
+ 285 2.44715 1.00000 2.44715 1.00000
+ 286 2.48768 1.00000 2.48768 1.00000
+ 287 2.51217 1.00000 2.51217 1.00000
+ 288 2.51690 1.00000 2.51690 1.00000
+ 289 2.56614 1.00000 2.56614 1.00000
+ 290 2.57585 1.00000 2.57585 1.00000
+ 291 2.60589 1.00000 2.60589 1.00000
+ 292 2.69245 1.00000 2.69245 1.00000
+ 293 2.72093 1.00000 2.72093 1.00000
+ 294 2.73752 1.00000 2.73752 1.00000
+ 295 2.80618 1.00000 2.80618 1.00000
+ 296 2.83581 1.00000 2.83581 1.00000
+ 297 2.85846 1.00000 2.85846 1.00000
+ 298 2.89492 1.00000 2.89492 1.00000
+ 299 2.98652 1.00000 2.98652 1.00000
+ 300 3.03208 1.00000 3.03208 1.00000
+ 301 3.04620 1.00000 3.04620 1.00000
+ 302 3.17407 1.00000 3.17407 1.00000
+ 303 3.24556 1.00000 3.24556 1.00000
+ 304 3.27059 1.00000 3.27059 1.00000
+ 305 3.38610 1.00000 3.38610 1.00000
+ 306 3.38771 1.00000 3.38771 1.00000
+ 307 3.44865 1.00000 3.44865 1.00000
+ 308 3.44996 1.00000 3.44996 1.00000
+ 309 3.50662 1.00000 3.50662 1.00000
+ 310 3.62305 1.00000 3.62305 1.00000
+ 311 3.63779 1.00000 3.63779 1.00000
+ 312 3.66973 1.00000 3.66973 1.00000
+ 313 3.75159 1.00000 3.75159 1.00000
+ 314 4.01300 1.00000 4.01300 1.00000
+ 315 4.04787 1.00000 4.04787 1.00000
+ 316 4.07721 1.00000 4.07721 1.00000
+ 317 4.12688 1.00000 4.12688 1.00000
+ 318 4.12807 1.00000 4.12807 1.00000
+ 319 4.14190 1.00000 4.14190 1.00000
+ 320 4.14191 1.00000 4.14191 1.00000
+ 321 4.15601 1.00000 4.15601 1.00000
+ 322 4.18189 1.00000 4.18189 1.00000
+ 323 4.20082 1.00000 4.20082 1.00000
+ 324 4.22612 1.00000 4.22612 1.00000
+ 325 4.23856 1.00000 4.23856 1.00000
+ 326 4.24291 1.00000 4.24291 1.00000
+ 327 4.27147 1.00000 4.27147 1.00000
+ 328 4.32910 1.00000 4.32910 1.00000
+ 329 4.34354 1.00000 4.34354 1.00000
+ 330 4.36003 1.00000 4.36003 1.00000
+ 331 4.37089 1.00000 4.37089 1.00000
+ 332 4.40119 1.00000 4.40119 1.00000
+ 333 4.40899 1.00000 4.40899 1.00000
+ 334 4.41505 1.00000 4.41505 1.00000
+ 335 4.42201 1.00000 4.42201 1.00000
+ 336 4.42257 1.00000 4.42257 1.00000
+ 337 4.44644 1.00000 4.44644 1.00000
+ 338 4.44655 1.00000 4.44655 1.00000
+ 339 4.45944 1.00000 4.45944 1.00000
+ 340 4.47288 1.00000 4.47288 1.00000
+ 341 4.50840 1.00000 4.50840 1.00000
+ 342 4.50893 1.00000 4.50893 1.00000
+ 343 4.53945 1.00000 4.53945 1.00000
+ 344 4.55254 1.00000 4.55254 1.00000
+ 345 4.55955 1.00000 4.55955 1.00000
+ 346 4.57224 1.00000 4.57224 1.00000
+ 347 4.59526 1.00000 4.59526 1.00000
+ 348 4.64931 1.00000 4.64931 1.00000
+ 349 4.65603 1.00000 4.65603 1.00000
+ 350 4.66473 1.00000 4.66473 1.00000
+ 351 4.68657 1.00000 4.68657 1.00000
+ 352 4.69795 1.00000 4.69795 1.00000
+ 353 4.74001 1.00000 4.74001 1.00000
+ 354 4.74030 1.00000 4.74030 1.00000
+ 355 4.75019 1.00000 4.75019 1.00000
+ 356 4.76935 1.00000 4.76935 1.00000
+ 357 4.76977 1.00000 4.76977 1.00000
+ 358 4.78057 1.00000 4.78057 1.00000
+ 359 4.81101 1.00000 4.81101 1.00000
+ 360 4.82440 1.00000 4.82440 1.00000
+ 361 4.85060 1.00000 4.85060 1.00000
+ 362 4.85797 1.00000 4.85797 1.00000
+ 363 4.92253 1.00000 4.92253 1.00000
+ 364 4.97966 1.00000 4.97966 1.00000
+ 365 4.98437 1.00000 4.98437 1.00000
+ 366 4.99211 1.00000 4.99211 1.00000
+ 367 4.99478 1.00000 4.99478 1.00000
+ 368 5.00486 1.00000 5.00486 1.00000
+ 369 5.01408 1.00000 5.01408 1.00000
+ 370 5.07780 1.00000 5.07780 1.00000
+ 371 5.08263 1.00000 5.08263 1.00000
+ 372 5.11255 1.00000 5.11255 1.00000
+ 373 5.19713 1.00000 5.19713 1.00000
+ 374 5.19784 1.00000 5.19784 1.00000
+ 375 5.23061 1.00000 5.23061 1.00000
+ 376 5.23412 1.00000 5.23412 1.00000
+ 377 5.29874 1.00000 5.29874 1.00000
+ 378 5.30113 1.00000 5.30113 1.00000
+ 379 5.34796 1.00000 5.34796 1.00000
+ 380 5.43044 1.00000 5.43044 1.00000
+ 381 5.44572 1.00000 5.44572 1.00000
+ 382 5.44655 1.00000 5.44655 1.00000
+ 383 5.47680 1.00000 5.47680 1.00000
+ 384 6.95961 0.99999 6.95961 0.99999
+ 385 9.39564 0.00001 9.39564 0.00001
+ 386 10.41479 0.00000 10.41479 0.00000
+ 387 10.48833 0.00000 10.48833 0.00000
+ 388 10.56555 0.00000 10.56555 0.00000
+ 389 11.82359 0.00000 11.82359 0.00000
+ 390 12.04514 0.00000 12.04514 0.00000
+ 391 12.31937 0.00000 12.31937 0.00000
+ 392 12.42607 0.00000 12.42607 0.00000
+ 393 12.44730 0.00000 12.44730 0.00000
+ 394 12.54871 0.00000 12.54871 0.00000
+ 395 12.63922 0.00000 12.63922 0.00000
+ 396 12.69700 0.00000 12.69700 0.00000
+ 397 12.69944 0.00000 12.69944 0.00000
+ 398 12.87282 0.00000 12.87282 0.00000
+ 399 13.01393 0.00000 13.01393 0.00000
+ 400 13.05821 0.00000 13.05821 0.00000
+ 401 13.28275 0.00000 13.28275 0.00000
+ 402 13.28670 0.00000 13.28670 0.00000
+ 403 13.52400 0.00000 13.52400 0.00000
+ 404 13.72710 0.00000 13.72710 0.00000
+ 405 13.77790 0.00000 13.77790 0.00000
+ 406 14.00020 0.00000 14.00020 0.00000
+ 407 14.04759 0.00000 14.04759 0.00000
+ 408 14.05690 0.00000 14.05690 0.00000
+ 409 14.09088 0.00000 14.09088 0.00000
+ 410 14.11114 0.00000 14.11114 0.00000
+ 411 14.12868 0.00000 14.12868 0.00000
+ 412 14.18050 0.00000 14.18050 0.00000
+ 413 14.39205 0.00000 14.39205 0.00000
+ 414 14.49469 0.00000 14.49469 0.00000
+ 415 14.52667 0.00000 14.52667 0.00000
+ 416 14.72734 0.00000 14.72734 0.00000
+ 417 14.74197 0.00000 14.74197 0.00000
+ 418 14.84791 0.00000 14.84791 0.00000
+ 419 14.90067 0.00000 14.90067 0.00000
+ 420 14.92287 0.00000 14.92287 0.00000
+ 421 15.02934 0.00000 15.02934 0.00000
+ 422 15.05864 0.00000 15.05864 0.00000
+ 423 15.16025 0.00000 15.16025 0.00000
+ 424 15.28503 0.00000 15.28503 0.00000
+ 425 15.28891 0.00000 15.28891 0.00000
+ 426 15.40649 0.00000 15.40649 0.00000
+ 427 15.44548 0.00000 15.44548 0.00000
+ 428 15.46670 0.00000 15.46670 0.00000
+ 429 15.49736 0.00000 15.49736 0.00000
+ 430 15.52187 0.00000 15.52187 0.00000
+ 431 15.57914 0.00000 15.57914 0.00000
+ 432 15.68397 0.00000 15.68397 0.00000
+ 433 15.68911 0.00000 15.68911 0.00000
+ 434 15.76231 0.00000 15.76231 0.00000
+ 435 15.89388 0.00000 15.89388 0.00000
+ 436 15.90977 0.00000 15.90977 0.00000
+ 437 15.98630 0.00000 15.98630 0.00000
+ 438 16.27492 0.00000 16.27492 0.00000
+ 439 16.31527 0.00000 16.31527 0.00000
+ 440 16.34317 0.00000 16.34317 0.00000
+ 441 16.36557 0.00000 16.36557 0.00000
+ 442 16.40817 0.00000 16.40817 0.00000
+ 443 16.47975 0.00000 16.47975 0.00000
+ 444 16.48079 0.00000 16.48079 0.00000
+ 445 16.51907 0.00000 16.51907 0.00000
+ 446 16.54235 0.00000 16.54235 0.00000
+ 447 16.60242 0.00000 16.60242 0.00000
+ 448 16.64195 0.00000 16.64195 0.00000
+ 449 16.73273 0.00000 16.73273 0.00000
+ 450 16.75704 0.00000 16.75704 0.00000
+ 451 16.79567 0.00000 16.79567 0.00000
+ 452 16.90314 0.00000 16.90314 0.00000
+ 453 16.98131 0.00000 16.98131 0.00000
+ 454 17.01776 0.00000 17.01776 0.00000
+ 455 17.03361 0.00000 17.03361 0.00000
+ 456 17.08596 0.00000 17.08825 0.00000
+ 457 17.12933 0.00000 17.12933 0.00000
+ 458 17.13959 0.00000 17.13959 0.00000
+ 459 17.14678 0.00000 17.14678 0.00000
+ 460 17.16056 0.00000 17.18299 0.00000
+ 461 17.20226 0.00000 17.20227 0.00000
+ 462 17.26153 0.00000 17.26153 0.00000
+ 463 17.30400 0.00000 17.30406 0.00000
+ 464 17.34434 0.00000 17.34434 0.00000
+ 465 17.47892 0.00000 17.47892 0.00000
+
+Fermi level: 8.17762
+
+Gap: 2.436 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01244 0.00947 -0.04832
+ 1 Mg 0.01429 -0.01437 -0.02221
+ 2 Mg -0.00557 -0.00588 -0.00157
+ 3 Mg -0.00379 0.00108 -0.00788
+ 4 Mg -0.01429 0.01437 0.02221
+ 5 Mg 0.04711 0.00337 -0.04065
+ 6 Mg -0.01245 -0.00947 0.04832
+ 7 Mg -0.00287 -0.00920 0.01413
+ 8 Mg 0.05807 0.01441 -0.01741
+ 9 Mg 0.00379 -0.00108 0.00788
+ 10 Mg 0.00656 -0.00031 0.00223
+ 11 Mg 0.00557 0.00588 0.00157
+ 12 Mg -0.00140 -0.00648 0.03426
+ 13 Mg 0.00136 0.00164 -0.00660
+ 14 Mg 0.01702 0.01024 0.03397
+ 15 Mg 0.03194 0.03572 0.03828
+ 16 Mg -0.01547 0.00610 -0.00400
+ 17 Mg 0.04863 0.00086 0.01460
+ 18 Mg 0.00613 0.01101 0.01448
+ 19 Mg -0.00668 -0.03145 -0.05223
+ 20 Mg 0.02831 -0.01271 0.04739
+ 21 Mg 0.00305 0.00001 0.03583
+ 22 Mg -0.03071 0.00105 -0.01653
+ 23 Mg -0.00298 0.00444 0.00628
+ 24 Mg 0.01721 0.01111 0.03458
+ 25 Mg -0.02815 -0.00425 -0.02198
+ 26 Mg 0.02189 0.02048 0.00224
+ 27 Mg 0.00668 0.03145 0.05223
+ 28 Mg -0.00613 -0.01101 -0.01448
+ 29 Mg 0.01547 -0.00610 0.00400
+ 30 Mg -0.03194 -0.03572 -0.03828
+ 31 Mg -0.01702 -0.01024 -0.03397
+ 32 Mg 0.00490 -0.00089 0.00726
+ 33 Mg 0.02814 0.00425 0.02198
+ 34 Mg -0.01721 -0.01112 -0.03458
+ 35 Mg 0.03071 -0.00105 0.01653
+ 36 Mg -0.00305 -0.00001 -0.03583
+ 37 Mg -0.02831 0.01271 -0.04739
+ 38 Mg -0.05807 -0.01441 0.01741
+ 39 Mg 0.00287 0.00920 -0.01413
+ 40 Mg -0.02189 -0.02048 -0.00224
+ 41 Mg -0.04711 -0.00337 0.04065
+ 42 Mg -0.00136 -0.00164 0.00660
+ 43 Mg 0.00140 0.00648 -0.03426
+ 44 Mg -0.00490 0.00089 -0.00726
+ 45 Mg -0.00656 0.00030 -0.00223
+ 46 Mg -0.04863 -0.00086 -0.01460
+ 47 Mg 0.00298 -0.00444 -0.00629
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O -0.00147 0.00386 0.02459
+ 50 O -0.01362 0.04504 0.02135
+ 51 O 0.00919 0.00011 0.03303
+ 52 O 0.01665 -0.00863 0.01493
+ 53 O -0.03453 -0.00584 0.01906
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.03583 -0.00389 -0.01404
+ 56 O -0.01666 0.00862 -0.01493
+ 57 O -0.03150 -0.00873 -0.00301
+ 58 O 0.06096 0.01031 -0.03365
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.02856 0.01477 -0.02151
+ 61 O 0.01361 -0.04503 -0.02135
+ 62 O -0.01547 0.00080 0.02893
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.00147 -0.00385 -0.02459
+ 65 O -0.06118 -0.01034 0.03377
+ 66 O -0.02856 -0.01477 0.02151
+ 67 O 0.01384 -0.01574 0.02025
+ 68 O 0.00550 0.00746 0.02605
+ 69 O -0.00918 -0.00011 -0.03302
+ 70 O -0.00116 -0.00020 0.00064
+ 71 O -0.03584 0.00389 0.01404
+ 72 O -0.00980 -0.00335 -0.01878
+ 73 O -0.01693 -0.00939 -0.01974
+ 74 O 0.03453 0.00584 -0.01906
+ 75 O -0.02012 -0.00750 -0.01267
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.00622 0.01039 -0.02069
+ 78 O 0.01693 0.00939 0.01974
+ 79 O 0.00980 0.00335 0.01878
+ 80 O -0.06096 -0.01030 0.03365
+ 81 O -0.02273 -0.00240 -0.02555
+ 82 O 0.00000 0.00000 0.00000
+ 83 O -0.01307 -0.04954 -0.00662
+ 84 O -0.00550 -0.00746 -0.02605
+ 85 O -0.01384 0.01574 -0.02025
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.06118 0.01034 -0.03378
+ 88 O 0.01307 0.04955 0.00662
+ 89 O 0.01547 -0.00080 -0.02894
+ 90 O -0.00000 0.00000 0.00000
+ 91 O 0.00116 0.00019 -0.00064
+ 92 O 0.00622 -0.01039 0.02069
+ 93 O 0.03149 0.00873 0.00301
+ 94 O 0.02012 0.00751 0.01267
+ 95 O 0.02273 0.00240 0.02555
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg Mg
+ OOMgOO OMOMO O
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.277081 0.131994 7.782385 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.570342 -2.170945 7.109968 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.183630 5.256715 7.785103 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.412305 2.913120 7.063045 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.851617 0.137322 7.834050 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.666931 0.584402 6.340194 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.558356 -2.165617 7.161633 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.003537 -1.726242 5.717092 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.498022 -1.288407 4.261311 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.025145 5.221373 7.880972 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.609498 5.658492 6.446455 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.746179 2.877778 7.158914 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.830926 3.352172 5.670110 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.822846 3.769221 4.273920 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.468355 0.525137 6.443444 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.891525 0.962498 4.989618 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.736202 1.432172 3.545568 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.200302 -1.719047 5.703140 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581655 -1.325330 4.270669 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004545 -0.812571 2.822954 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570913 5.673778 6.394242 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.124238 6.222581 5.266655 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.542104 6.536315 3.545385 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325405 3.313746 5.735047 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.860520 3.517511 4.447200 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.126886 4.024574 2.777436 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.026584 1.012051 4.977197 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.441996 1.393606 3.581624 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855796 1.906365 2.133910 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.173653 -0.851137 2.859011 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.545925 -0.381462 1.414961 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.030904 0.055899 -0.038865 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.214778 6.107081 4.988260 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.845612 6.724577 3.627143 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.141794 7.231640 1.957379 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.260830 4.212836 2.859194 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.842963 4.526570 1.137924 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852188 5.075374 0.010337 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.935472 1.869442 2.143268 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.440988 2.307277 0.687487 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.723219 -0.431016 1.427382 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.104382 -0.003366 0.064385 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.208231 6.979930 2.130659 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.549651 7.396979 0.734469 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.816299 4.642070 1.416319 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.328223 5.090659 -0.041876 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.549501 2.300082 0.701439 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705673 7.435405 0.669532 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305161 -0.206271 4.632845 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.481024 7.759759 3.926124 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.398127 4.942180 4.625177 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.075801 2.610608 3.940704 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.789271 -0.133411 4.586835 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.818586 7.677003 3.886697 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.955276 8.138543 2.463875 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.255881 8.531151 1.124787 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.629193 4.953933 4.576103 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374575 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.037417 2.649589 3.897954 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.550053 2.989392 2.478455 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.078295 3.505246 1.075664 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867711 0.787306 1.771734 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.826197 1.153838 0.382697 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.681308 8.099562 2.506624 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.946425 8.723963 0.956782 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.678259 6.396349 8.147014 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.679401 5.806972 1.779402 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015613 6.246141 0.355769 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.537311 3.072148 2.517882 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.008287 3.508595 1.089294 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.589433 1.297445 8.236320 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.226722 0.714446 1.817744 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.701372 1.221561 0.353465 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.500853 6.371135 8.236207 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.285468 6.837048 6.707697 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.710439 7.240556 5.315286 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.347919 5.795218 1.828476 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.840849 6.232972 0.388091 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.480620 1.293899 8.015912 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.196643 1.738144 6.797004 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.665150 2.025188 5.447797 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.388746 -0.572803 6.021882 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.956831 6.840594 6.928105 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.359570 7.243905 5.328915 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296887 4.503010 6.048810 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.063403 1.763358 6.707811 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.537155 2.218000 5.279792 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.736078 -0.640525 6.051113 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.877876 4.516180 6.016488 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:33:09 60.148465 -3.41 +0.0000
+iter: 2 18:33:13 60.148024 -4.42 -3.56 +0.0000
+iter: 3 18:33:18 60.147935c -5.39 -3.56 +0.0000
+iter: 4 18:33:23 60.148616c -5.20 -3.54 +0.0000
+iter: 5 18:33:27 60.148648c -6.46 -3.92 +0.0000
+iter: 6 18:33:32 60.148714c -6.07 -3.93 +0.0000
+iter: 7 18:33:36 60.148748c -6.69 -4.13c +0.0000
+iter: 8 18:33:41 60.148754c -7.12 -4.41c +0.0000
+iter: 9 18:33:46 60.148757c -7.39 -4.63c +0.0000
+iter: 10 18:33:50 60.148758c -7.57c -4.83c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-0.324404, -7.552650, -2.900151) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.675839
+Potential: +1790.759245
+External: +0.000000
+XC: -495.915545
+Entropy (-ST): -0.000027
+Local: +9.980911
+SIC: +0.000000
+--------------------------
+Free energy: +60.148744
+Extrapolated: +60.148758
+
+Spin contamination: 0.000002 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.94696 1.00000 -68.94696 1.00000
+ 1 -67.22423 1.00000 -67.22423 1.00000
+ 2 -67.22406 1.00000 -67.22406 1.00000
+ 3 -67.22378 1.00000 -67.22378 1.00000
+ 4 -67.22313 1.00000 -67.22313 1.00000
+ 5 -67.20338 1.00000 -67.20338 1.00000
+ 6 -67.20317 1.00000 -67.20317 1.00000
+ 7 -66.76488 1.00000 -66.76488 1.00000
+ 8 -66.76399 1.00000 -66.76399 1.00000
+ 9 -66.76352 1.00000 -66.76352 1.00000
+ 10 -66.76322 1.00000 -66.76322 1.00000
+ 11 -66.71927 1.00000 -66.71927 1.00000
+ 12 -66.71767 1.00000 -66.71767 1.00000
+ 13 -66.71689 1.00000 -66.71689 1.00000
+ 14 -66.71619 1.00000 -66.71619 1.00000
+ 15 -66.71576 1.00000 -66.71576 1.00000
+ 16 -66.71576 1.00000 -66.71576 1.00000
+ 17 -66.71534 1.00000 -66.71534 1.00000
+ 18 -66.71518 1.00000 -66.71518 1.00000
+ 19 -66.70997 1.00000 -66.70997 1.00000
+ 20 -66.70944 1.00000 -66.70944 1.00000
+ 21 -66.70761 1.00000 -66.70761 1.00000
+ 22 -66.70744 1.00000 -66.70744 1.00000
+ 23 -66.69924 1.00000 -66.69924 1.00000
+ 24 -66.69868 1.00000 -66.69868 1.00000
+ 25 -66.69821 1.00000 -66.69821 1.00000
+ 26 -66.69821 1.00000 -66.69821 1.00000
+ 27 -66.68037 1.00000 -66.68037 1.00000
+ 28 -66.68023 1.00000 -66.68023 1.00000
+ 29 -66.67964 1.00000 -66.67964 1.00000
+ 30 -66.67962 1.00000 -66.67962 1.00000
+ 31 -66.64949 1.00000 -66.64949 1.00000
+ 32 -66.64793 1.00000 -66.64793 1.00000
+ 33 -66.64758 1.00000 -66.64758 1.00000
+ 34 -66.64640 1.00000 -66.64640 1.00000
+ 35 -66.57465 1.00000 -66.57465 1.00000
+ 36 -66.57417 1.00000 -66.57417 1.00000
+ 37 -66.57382 1.00000 -66.57382 1.00000
+ 38 -66.57376 1.00000 -66.57376 1.00000
+ 39 -66.54288 1.00000 -66.54288 1.00000
+ 40 -66.54264 1.00000 -66.54264 1.00000
+ 41 -66.51086 1.00000 -66.51086 1.00000
+ 42 -66.51059 1.00000 -66.51059 1.00000
+ 43 -66.49753 1.00000 -66.49753 1.00000
+ 44 -66.49684 1.00000 -66.49684 1.00000
+ 45 -66.49525 1.00000 -66.49525 1.00000
+ 46 -66.49508 1.00000 -66.49508 1.00000
+ 47 -66.47847 1.00000 -66.47847 1.00000
+ 48 -66.47842 1.00000 -66.47842 1.00000
+ 49 -35.69735 1.00000 -35.69735 1.00000
+ 50 -35.69144 1.00000 -35.69144 1.00000
+ 51 -35.69127 1.00000 -35.69127 1.00000
+ 52 -34.02434 1.00000 -34.02434 1.00000
+ 53 -34.02096 1.00000 -34.02096 1.00000
+ 54 -34.01739 1.00000 -34.01739 1.00000
+ 55 -34.01687 1.00000 -34.01687 1.00000
+ 56 -34.00360 1.00000 -34.00360 1.00000
+ 57 -33.99870 1.00000 -33.99870 1.00000
+ 58 -33.93576 1.00000 -33.93576 1.00000
+ 59 -33.93527 1.00000 -33.93527 1.00000
+ 60 -33.93484 1.00000 -33.93484 1.00000
+ 61 -33.93432 1.00000 -33.93432 1.00000
+ 62 -33.93373 1.00000 -33.93373 1.00000
+ 63 -33.92962 1.00000 -33.92962 1.00000
+ 64 -33.92959 1.00000 -33.92959 1.00000
+ 65 -33.92595 1.00000 -33.92595 1.00000
+ 66 -33.91429 1.00000 -33.91429 1.00000
+ 67 -33.91370 1.00000 -33.91370 1.00000
+ 68 -33.90772 1.00000 -33.90772 1.00000
+ 69 -33.90762 1.00000 -33.90762 1.00000
+ 70 -33.53291 1.00000 -33.53291 1.00000
+ 71 -33.52599 1.00000 -33.52599 1.00000
+ 72 -33.52582 1.00000 -33.52582 1.00000
+ 73 -33.52149 1.00000 -33.52149 1.00000
+ 74 -33.51978 1.00000 -33.51978 1.00000
+ 75 -33.51437 1.00000 -33.51437 1.00000
+ 76 -33.50303 1.00000 -33.50303 1.00000
+ 77 -33.50285 1.00000 -33.50285 1.00000
+ 78 -33.50206 1.00000 -33.50206 1.00000
+ 79 -33.49464 1.00000 -33.49464 1.00000
+ 80 -33.49333 1.00000 -33.49333 1.00000
+ 81 -33.49198 1.00000 -33.49198 1.00000
+ 82 -33.49081 1.00000 -33.49081 1.00000
+ 83 -33.48910 1.00000 -33.48910 1.00000
+ 84 -33.48458 1.00000 -33.48458 1.00000
+ 85 -33.48421 1.00000 -33.48421 1.00000
+ 86 -33.48065 1.00000 -33.48065 1.00000
+ 87 -33.47882 1.00000 -33.47882 1.00000
+ 88 -33.47044 1.00000 -33.47044 1.00000
+ 89 -33.46985 1.00000 -33.46985 1.00000
+ 90 -33.46980 1.00000 -33.46980 1.00000
+ 91 -33.46893 1.00000 -33.46893 1.00000
+ 92 -33.46807 1.00000 -33.46807 1.00000
+ 93 -33.46648 1.00000 -33.46648 1.00000
+ 94 -33.46439 1.00000 -33.46439 1.00000
+ 95 -33.46435 1.00000 -33.46435 1.00000
+ 96 -33.46206 1.00000 -33.46206 1.00000
+ 97 -33.46133 1.00000 -33.46133 1.00000
+ 98 -33.46079 1.00000 -33.46079 1.00000
+ 99 -33.45978 1.00000 -33.45978 1.00000
+ 100 -33.45886 1.00000 -33.45886 1.00000
+ 101 -33.45734 1.00000 -33.45734 1.00000
+ 102 -33.45387 1.00000 -33.45387 1.00000
+ 103 -33.45291 1.00000 -33.45291 1.00000
+ 104 -33.45049 1.00000 -33.45049 1.00000
+ 105 -33.44964 1.00000 -33.44964 1.00000
+ 106 -33.44917 1.00000 -33.44917 1.00000
+ 107 -33.44860 1.00000 -33.44860 1.00000
+ 108 -33.44603 1.00000 -33.44603 1.00000
+ 109 -33.44510 1.00000 -33.44510 1.00000
+ 110 -33.44172 1.00000 -33.44172 1.00000
+ 111 -33.44025 1.00000 -33.44025 1.00000
+ 112 -33.44012 1.00000 -33.44012 1.00000
+ 113 -33.43815 1.00000 -33.43815 1.00000
+ 114 -33.43756 1.00000 -33.43756 1.00000
+ 115 -33.43638 1.00000 -33.43638 1.00000
+ 116 -33.43562 1.00000 -33.43562 1.00000
+ 117 -33.43365 1.00000 -33.43365 1.00000
+ 118 -33.43328 1.00000 -33.43328 1.00000
+ 119 -33.43226 1.00000 -33.43226 1.00000
+ 120 -33.43157 1.00000 -33.43157 1.00000
+ 121 -33.43054 1.00000 -33.43054 1.00000
+ 122 -33.43053 1.00000 -33.43053 1.00000
+ 123 -33.42934 1.00000 -33.42934 1.00000
+ 124 -33.42647 1.00000 -33.42647 1.00000
+ 125 -33.42609 1.00000 -33.42609 1.00000
+ 126 -33.42395 1.00000 -33.42395 1.00000
+ 127 -33.41968 1.00000 -33.41968 1.00000
+ 128 -33.41952 1.00000 -33.41952 1.00000
+ 129 -33.41705 1.00000 -33.41705 1.00000
+ 130 -33.41659 1.00000 -33.41659 1.00000
+ 131 -33.41463 1.00000 -33.41463 1.00000
+ 132 -33.41297 1.00000 -33.41297 1.00000
+ 133 -33.40777 1.00000 -33.40777 1.00000
+ 134 -33.40633 1.00000 -33.40633 1.00000
+ 135 -33.40575 1.00000 -33.40575 1.00000
+ 136 -33.40518 1.00000 -33.40518 1.00000
+ 137 -33.40375 1.00000 -33.40375 1.00000
+ 138 -33.40329 1.00000 -33.40329 1.00000
+ 139 -33.40262 1.00000 -33.40262 1.00000
+ 140 -33.40227 1.00000 -33.40227 1.00000
+ 141 -33.39979 1.00000 -33.39979 1.00000
+ 142 -33.39962 1.00000 -33.39962 1.00000
+ 143 -33.39615 1.00000 -33.39615 1.00000
+ 144 -33.39329 1.00000 -33.39329 1.00000
+ 145 -33.39231 1.00000 -33.39231 1.00000
+ 146 -33.39189 1.00000 -33.39189 1.00000
+ 147 -33.38700 1.00000 -33.38700 1.00000
+ 148 -33.37973 1.00000 -33.37973 1.00000
+ 149 -33.37491 1.00000 -33.37491 1.00000
+ 150 -33.37118 1.00000 -33.37118 1.00000
+ 151 -33.37033 1.00000 -33.37033 1.00000
+ 152 -33.35584 1.00000 -33.35584 1.00000
+ 153 -33.35032 1.00000 -33.35032 1.00000
+ 154 -33.31268 1.00000 -33.31268 1.00000
+ 155 -33.31198 1.00000 -33.31198 1.00000
+ 156 -33.31193 1.00000 -33.31193 1.00000
+ 157 -33.31137 1.00000 -33.31137 1.00000
+ 158 -33.30967 1.00000 -33.30967 1.00000
+ 159 -33.30891 1.00000 -33.30891 1.00000
+ 160 -33.30872 1.00000 -33.30872 1.00000
+ 161 -33.30829 1.00000 -33.30829 1.00000
+ 162 -33.30674 1.00000 -33.30674 1.00000
+ 163 -33.30631 1.00000 -33.30631 1.00000
+ 164 -33.30578 1.00000 -33.30578 1.00000
+ 165 -33.30544 1.00000 -33.30544 1.00000
+ 166 -33.28169 1.00000 -33.28169 1.00000
+ 167 -33.28115 1.00000 -33.28115 1.00000
+ 168 -33.27902 1.00000 -33.27902 1.00000
+ 169 -33.27774 1.00000 -33.27774 1.00000
+ 170 -33.27622 1.00000 -33.27622 1.00000
+ 171 -33.27584 1.00000 -33.27584 1.00000
+ 172 -33.25098 1.00000 -33.25098 1.00000
+ 173 -33.25032 1.00000 -33.25032 1.00000
+ 174 -33.24847 1.00000 -33.24847 1.00000
+ 175 -33.24719 1.00000 -33.24719 1.00000
+ 176 -33.24687 1.00000 -33.24687 1.00000
+ 177 -33.24561 1.00000 -33.24561 1.00000
+ 178 -33.24449 1.00000 -33.24449 1.00000
+ 179 -33.24274 1.00000 -33.24274 1.00000
+ 180 -33.23505 1.00000 -33.23505 1.00000
+ 181 -33.23498 1.00000 -33.23498 1.00000
+ 182 -33.23416 1.00000 -33.23416 1.00000
+ 183 -33.23368 1.00000 -33.23368 1.00000
+ 184 -33.22712 1.00000 -33.22712 1.00000
+ 185 -33.22577 1.00000 -33.22577 1.00000
+ 186 -33.22416 1.00000 -33.22416 1.00000
+ 187 -33.22329 1.00000 -33.22329 1.00000
+ 188 -33.22029 1.00000 -33.22029 1.00000
+ 189 -33.22012 1.00000 -33.22012 1.00000
+ 190 -33.21787 1.00000 -33.21787 1.00000
+ 191 -33.21777 1.00000 -33.21777 1.00000
+ 192 -33.20970 1.00000 -33.20970 1.00000
+ 193 -33.20930 1.00000 -33.20930 1.00000
+ 194 -33.20580 1.00000 -33.20580 1.00000
+ 195 -33.20517 1.00000 -33.20517 1.00000
+ 196 -14.35236 1.00000 -14.35236 1.00000
+ 197 -13.93451 1.00000 -13.93451 1.00000
+ 198 -13.87251 1.00000 -13.87251 1.00000
+ 199 -13.86615 1.00000 -13.86615 1.00000
+ 200 -13.84574 1.00000 -13.84574 1.00000
+ 201 -13.83776 1.00000 -13.83776 1.00000
+ 202 -13.82047 1.00000 -13.82047 1.00000
+ 203 -13.74518 1.00000 -13.74518 1.00000
+ 204 -13.74093 1.00000 -13.74093 1.00000
+ 205 -13.71676 1.00000 -13.71676 1.00000
+ 206 -13.69495 1.00000 -13.69495 1.00000
+ 207 -13.67616 1.00000 -13.67616 1.00000
+ 208 -13.61000 1.00000 -13.61000 1.00000
+ 209 -13.58010 1.00000 -13.58010 1.00000
+ 210 -13.53905 1.00000 -13.53905 1.00000
+ 211 -13.51815 1.00000 -13.51815 1.00000
+ 212 -13.49098 1.00000 -13.49098 1.00000
+ 213 -13.44133 1.00000 -13.44133 1.00000
+ 214 -13.40994 1.00000 -13.40994 1.00000
+ 215 -13.36728 1.00000 -13.36728 1.00000
+ 216 -13.35501 1.00000 -13.35501 1.00000
+ 217 -13.33657 1.00000 -13.33657 1.00000
+ 218 -13.33410 1.00000 -13.33410 1.00000
+ 219 -13.32362 1.00000 -13.32362 1.00000
+ 220 -13.31241 1.00000 -13.31241 1.00000
+ 221 -13.29716 1.00000 -13.29716 1.00000
+ 222 -13.29124 1.00000 -13.29124 1.00000
+ 223 -13.27127 1.00000 -13.27127 1.00000
+ 224 -13.25694 1.00000 -13.25694 1.00000
+ 225 -13.23560 1.00000 -13.23560 1.00000
+ 226 -13.21584 1.00000 -13.21584 1.00000
+ 227 -13.20955 1.00000 -13.20955 1.00000
+ 228 -13.19816 1.00000 -13.19816 1.00000
+ 229 -13.19493 1.00000 -13.19493 1.00000
+ 230 -13.17809 1.00000 -13.17809 1.00000
+ 231 -13.16110 1.00000 -13.16110 1.00000
+ 232 -13.14763 1.00000 -13.14763 1.00000
+ 233 -13.13131 1.00000 -13.13131 1.00000
+ 234 -13.12411 1.00000 -13.12411 1.00000
+ 235 -13.12231 1.00000 -13.12231 1.00000
+ 236 -13.10272 1.00000 -13.10272 1.00000
+ 237 -13.09785 1.00000 -13.09785 1.00000
+ 238 -13.09468 1.00000 -13.09468 1.00000
+ 239 -13.06424 1.00000 -13.06424 1.00000
+ 240 -13.05635 1.00000 -13.05635 1.00000
+ 241 -13.04924 1.00000 -13.04924 1.00000
+ 242 -13.01185 1.00000 -13.01185 1.00000
+ 243 0.44128 1.00000 0.44128 1.00000
+ 244 0.45195 1.00000 0.45195 1.00000
+ 245 0.45461 1.00000 0.45461 1.00000
+ 246 0.53305 1.00000 0.53305 1.00000
+ 247 0.93845 1.00000 0.93845 1.00000
+ 248 0.93924 1.00000 0.93924 1.00000
+ 249 0.94042 1.00000 0.94042 1.00000
+ 250 0.94535 1.00000 0.94535 1.00000
+ 251 1.24333 1.00000 1.24333 1.00000
+ 252 1.27445 1.00000 1.27445 1.00000
+ 253 1.36712 1.00000 1.36712 1.00000
+ 254 1.41847 1.00000 1.41847 1.00000
+ 255 1.41919 1.00000 1.41919 1.00000
+ 256 1.49378 1.00000 1.49378 1.00000
+ 257 1.51215 1.00000 1.51215 1.00000
+ 258 1.51563 1.00000 1.51563 1.00000
+ 259 1.54717 1.00000 1.54717 1.00000
+ 260 1.59584 1.00000 1.59584 1.00000
+ 261 1.60674 1.00000 1.60674 1.00000
+ 262 1.60775 1.00000 1.60775 1.00000
+ 263 1.62449 1.00000 1.62449 1.00000
+ 264 1.65912 1.00000 1.65912 1.00000
+ 265 1.66223 1.00000 1.66223 1.00000
+ 266 1.66347 1.00000 1.66347 1.00000
+ 267 1.69426 1.00000 1.69426 1.00000
+ 268 1.70557 1.00000 1.70557 1.00000
+ 269 1.73740 1.00000 1.73740 1.00000
+ 270 1.77151 1.00000 1.77151 1.00000
+ 271 1.81004 1.00000 1.81004 1.00000
+ 272 1.84976 1.00000 1.84976 1.00000
+ 273 1.85895 1.00000 1.85895 1.00000
+ 274 1.87618 1.00000 1.87618 1.00000
+ 275 1.88582 1.00000 1.88582 1.00000
+ 276 1.98621 1.00000 1.98621 1.00000
+ 277 2.07913 1.00000 2.07913 1.00000
+ 278 2.10856 1.00000 2.10856 1.00000
+ 279 2.15652 1.00000 2.15652 1.00000
+ 280 2.19276 1.00000 2.19276 1.00000
+ 281 2.20308 1.00000 2.20308 1.00000
+ 282 2.26460 1.00000 2.26460 1.00000
+ 283 2.30503 1.00000 2.30503 1.00000
+ 284 2.39297 1.00000 2.39297 1.00000
+ 285 2.44491 1.00000 2.44491 1.00000
+ 286 2.49101 1.00000 2.49101 1.00000
+ 287 2.51049 1.00000 2.51049 1.00000
+ 288 2.51384 1.00000 2.51384 1.00000
+ 289 2.56281 1.00000 2.56281 1.00000
+ 290 2.57528 1.00000 2.57528 1.00000
+ 291 2.60342 1.00000 2.60342 1.00000
+ 292 2.69131 1.00000 2.69131 1.00000
+ 293 2.72053 1.00000 2.72053 1.00000
+ 294 2.73797 1.00000 2.73797 1.00000
+ 295 2.80929 1.00000 2.80929 1.00000
+ 296 2.83364 1.00000 2.83364 1.00000
+ 297 2.86177 1.00000 2.86177 1.00000
+ 298 2.89454 1.00000 2.89454 1.00000
+ 299 2.99168 1.00000 2.99168 1.00000
+ 300 3.03131 1.00000 3.03131 1.00000
+ 301 3.04629 1.00000 3.04629 1.00000
+ 302 3.17737 1.00000 3.17737 1.00000
+ 303 3.25131 1.00000 3.25131 1.00000
+ 304 3.26867 1.00000 3.26867 1.00000
+ 305 3.38523 1.00000 3.38523 1.00000
+ 306 3.38973 1.00000 3.38973 1.00000
+ 307 3.45073 1.00000 3.45073 1.00000
+ 308 3.45193 1.00000 3.45193 1.00000
+ 309 3.51501 1.00000 3.51501 1.00000
+ 310 3.61938 1.00000 3.61938 1.00000
+ 311 3.63826 1.00000 3.63826 1.00000
+ 312 3.67107 1.00000 3.67107 1.00000
+ 313 3.75175 1.00000 3.75175 1.00000
+ 314 4.00688 1.00000 4.00688 1.00000
+ 315 4.04118 1.00000 4.04118 1.00000
+ 316 4.07419 1.00000 4.07419 1.00000
+ 317 4.12516 1.00000 4.12516 1.00000
+ 318 4.13012 1.00000 4.13012 1.00000
+ 319 4.13992 1.00000 4.13992 1.00000
+ 320 4.14692 1.00000 4.14692 1.00000
+ 321 4.15605 1.00000 4.15605 1.00000
+ 322 4.17677 1.00000 4.17677 1.00000
+ 323 4.20053 1.00000 4.20053 1.00000
+ 324 4.23051 1.00000 4.23051 1.00000
+ 325 4.23898 1.00000 4.23898 1.00000
+ 326 4.24154 1.00000 4.24154 1.00000
+ 327 4.27144 1.00000 4.27144 1.00000
+ 328 4.32849 1.00000 4.32849 1.00000
+ 329 4.34113 1.00000 4.34113 1.00000
+ 330 4.36127 1.00000 4.36127 1.00000
+ 331 4.36782 1.00000 4.36782 1.00000
+ 332 4.39821 1.00000 4.39821 1.00000
+ 333 4.41002 1.00000 4.41002 1.00000
+ 334 4.41470 1.00000 4.41470 1.00000
+ 335 4.42133 1.00000 4.42133 1.00000
+ 336 4.42882 1.00000 4.42882 1.00000
+ 337 4.44873 1.00000 4.44873 1.00000
+ 338 4.45109 1.00000 4.45109 1.00000
+ 339 4.46141 1.00000 4.46141 1.00000
+ 340 4.47623 1.00000 4.47623 1.00000
+ 341 4.50129 1.00000 4.50129 1.00000
+ 342 4.51070 1.00000 4.51070 1.00000
+ 343 4.53951 1.00000 4.53951 1.00000
+ 344 4.55444 1.00000 4.55444 1.00000
+ 345 4.55960 1.00000 4.55960 1.00000
+ 346 4.57509 1.00000 4.57509 1.00000
+ 347 4.59343 1.00000 4.59343 1.00000
+ 348 4.64365 1.00000 4.64365 1.00000
+ 349 4.65559 1.00000 4.65559 1.00000
+ 350 4.66670 1.00000 4.66670 1.00000
+ 351 4.68420 1.00000 4.68420 1.00000
+ 352 4.69736 1.00000 4.69736 1.00000
+ 353 4.73537 1.00000 4.73537 1.00000
+ 354 4.74121 1.00000 4.74121 1.00000
+ 355 4.75170 1.00000 4.75170 1.00000
+ 356 4.76566 1.00000 4.76566 1.00000
+ 357 4.76967 1.00000 4.76967 1.00000
+ 358 4.77690 1.00000 4.77690 1.00000
+ 359 4.81045 1.00000 4.81045 1.00000
+ 360 4.82789 1.00000 4.82789 1.00000
+ 361 4.84982 1.00000 4.84982 1.00000
+ 362 4.85794 1.00000 4.85794 1.00000
+ 363 4.91935 1.00000 4.91935 1.00000
+ 364 4.98005 1.00000 4.98005 1.00000
+ 365 4.98461 1.00000 4.98461 1.00000
+ 366 4.99546 1.00000 4.99546 1.00000
+ 367 4.99770 1.00000 4.99770 1.00000
+ 368 5.00652 1.00000 5.00652 1.00000
+ 369 5.01454 1.00000 5.01454 1.00000
+ 370 5.07623 1.00000 5.07623 1.00000
+ 371 5.08120 1.00000 5.08120 1.00000
+ 372 5.11184 1.00000 5.11184 1.00000
+ 373 5.19401 1.00000 5.19401 1.00000
+ 374 5.19645 1.00000 5.19645 1.00000
+ 375 5.23391 1.00000 5.23391 1.00000
+ 376 5.23722 1.00000 5.23722 1.00000
+ 377 5.29812 1.00000 5.29812 1.00000
+ 378 5.30051 1.00000 5.30051 1.00000
+ 379 5.34788 1.00000 5.34788 1.00000
+ 380 5.42819 1.00000 5.42819 1.00000
+ 381 5.44391 1.00000 5.44391 1.00000
+ 382 5.44518 1.00000 5.44518 1.00000
+ 383 5.47404 1.00000 5.47404 1.00000
+ 384 6.95671 0.99999 6.95671 0.99999
+ 385 9.39132 0.00001 9.39132 0.00001
+ 386 10.39776 0.00000 10.39776 0.00000
+ 387 10.47214 0.00000 10.47214 0.00000
+ 388 10.57172 0.00000 10.57172 0.00000
+ 389 11.82803 0.00000 11.82803 0.00000
+ 390 12.04036 0.00000 12.04036 0.00000
+ 391 12.31525 0.00000 12.31525 0.00000
+ 392 12.42988 0.00000 12.42988 0.00000
+ 393 12.44688 0.00000 12.44688 0.00000
+ 394 12.54858 0.00000 12.54858 0.00000
+ 395 12.63607 0.00000 12.63607 0.00000
+ 396 12.69356 0.00000 12.69356 0.00000
+ 397 12.69637 0.00000 12.69637 0.00000
+ 398 12.86764 0.00000 12.86764 0.00000
+ 399 13.01440 0.00000 13.01440 0.00000
+ 400 13.05805 0.00000 13.05805 0.00000
+ 401 13.27314 0.00000 13.27314 0.00000
+ 402 13.27964 0.00000 13.27964 0.00000
+ 403 13.52214 0.00000 13.52214 0.00000
+ 404 13.72952 0.00000 13.72952 0.00000
+ 405 13.76867 0.00000 13.76867 0.00000
+ 406 13.99464 0.00000 13.99464 0.00000
+ 407 14.04116 0.00000 14.04116 0.00000
+ 408 14.06264 0.00000 14.06264 0.00000
+ 409 14.08852 0.00000 14.08852 0.00000
+ 410 14.11593 0.00000 14.11593 0.00000
+ 411 14.12813 0.00000 14.12813 0.00000
+ 412 14.18079 0.00000 14.18079 0.00000
+ 413 14.38496 0.00000 14.38496 0.00000
+ 414 14.48303 0.00000 14.48303 0.00000
+ 415 14.52889 0.00000 14.52889 0.00000
+ 416 14.72573 0.00000 14.72573 0.00000
+ 417 14.73736 0.00000 14.73736 0.00000
+ 418 14.84804 0.00000 14.84804 0.00000
+ 419 14.89288 0.00000 14.89288 0.00000
+ 420 14.92715 0.00000 14.92715 0.00000
+ 421 15.01911 0.00000 15.01911 0.00000
+ 422 15.04328 0.00000 15.04328 0.00000
+ 423 15.16310 0.00000 15.16310 0.00000
+ 424 15.28236 0.00000 15.28236 0.00000
+ 425 15.30288 0.00000 15.30288 0.00000
+ 426 15.40895 0.00000 15.40895 0.00000
+ 427 15.45458 0.00000 15.45458 0.00000
+ 428 15.46817 0.00000 15.46817 0.00000
+ 429 15.49555 0.00000 15.49555 0.00000
+ 430 15.52325 0.00000 15.52325 0.00000
+ 431 15.56727 0.00000 15.56727 0.00000
+ 432 15.68060 0.00000 15.68060 0.00000
+ 433 15.68549 0.00000 15.68549 0.00000
+ 434 15.76185 0.00000 15.76185 0.00000
+ 435 15.88368 0.00000 15.88368 0.00000
+ 436 15.90859 0.00000 15.90859 0.00000
+ 437 15.98488 0.00000 15.98488 0.00000
+ 438 16.28120 0.00000 16.28120 0.00000
+ 439 16.31493 0.00000 16.31493 0.00000
+ 440 16.34520 0.00000 16.34520 0.00000
+ 441 16.36010 0.00000 16.36010 0.00000
+ 442 16.40342 0.00000 16.40342 0.00000
+ 443 16.48164 0.00000 16.48164 0.00000
+ 444 16.49341 0.00000 16.49341 0.00000
+ 445 16.51388 0.00000 16.51388 0.00000
+ 446 16.55230 0.00000 16.55230 0.00000
+ 447 16.59886 0.00000 16.59886 0.00000
+ 448 16.64648 0.00000 16.64648 0.00000
+ 449 16.72679 0.00000 16.72679 0.00000
+ 450 16.74981 0.00000 16.74981 0.00000
+ 451 16.79623 0.00000 16.79623 0.00000
+ 452 16.90638 0.00000 16.90638 0.00000
+ 453 16.98521 0.00000 16.98522 0.00000
+ 454 17.03097 0.00000 17.03097 0.00000
+ 455 17.03271 0.00000 17.03271 0.00000
+ 456 17.08101 0.00000 17.08127 0.00000
+ 457 17.12295 0.00000 17.12295 0.00000
+ 458 17.14248 0.00000 17.14248 0.00000
+ 459 17.15426 0.00000 17.15426 0.00000
+ 460 17.16208 0.00000 17.16449 0.00000
+ 461 17.19209 0.00000 17.19209 0.00000
+ 462 17.27261 0.00000 17.27261 0.00000
+ 463 17.29655 0.00000 17.29656 0.00000
+ 464 17.35306 0.00000 17.35306 0.00000
+ 465 17.49096 0.00000 17.49096 0.00000
+
+Fermi level: 8.17401
+
+Gap: 2.435 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01324 0.01337 -0.02085
+ 1 Mg 0.00671 -0.03938 -0.01420
+ 2 Mg 0.01106 -0.02975 -0.02829
+ 3 Mg -0.01175 0.03238 -0.01875
+ 4 Mg -0.00671 0.03938 0.01420
+ 5 Mg 0.05592 0.00411 -0.06668
+ 6 Mg -0.01324 -0.01337 0.02085
+ 7 Mg 0.00987 -0.01836 0.00392
+ 8 Mg 0.08422 0.01957 -0.01069
+ 9 Mg 0.01175 -0.03238 0.01875
+ 10 Mg -0.01054 -0.02986 -0.00690
+ 11 Mg -0.01106 0.02975 0.02828
+ 12 Mg -0.01182 0.00257 0.04827
+ 13 Mg -0.00713 0.02688 0.01666
+ 14 Mg 0.03730 -0.03017 0.05833
+ 15 Mg 0.01282 0.03343 0.01647
+ 16 Mg -0.00297 0.01952 -0.00773
+ 17 Mg 0.02727 -0.00653 -0.00151
+ 18 Mg -0.00240 0.03310 0.00579
+ 19 Mg 0.00124 -0.03105 -0.02423
+ 20 Mg 0.03414 -0.02109 0.05538
+ 21 Mg 0.00542 0.00182 0.03319
+ 22 Mg -0.04523 -0.01222 -0.01678
+ 23 Mg 0.02141 0.03524 0.01036
+ 24 Mg 0.01284 0.02427 0.03068
+ 25 Mg -0.02432 -0.00502 -0.02276
+ 26 Mg 0.00513 0.04138 0.00766
+ 27 Mg -0.00125 0.03105 0.02423
+ 28 Mg 0.00240 -0.03310 -0.00579
+ 29 Mg 0.00297 -0.01952 0.00773
+ 30 Mg -0.01282 -0.03343 -0.01647
+ 31 Mg -0.03730 0.03017 -0.05833
+ 32 Mg 0.01786 -0.03135 0.01538
+ 33 Mg 0.02432 0.00502 0.02276
+ 34 Mg -0.01284 -0.02426 -0.03068
+ 35 Mg 0.04523 0.01221 0.01678
+ 36 Mg -0.00541 -0.00182 -0.03319
+ 37 Mg -0.03414 0.02109 -0.05538
+ 38 Mg -0.08422 -0.01958 0.01069
+ 39 Mg -0.00987 0.01836 -0.00392
+ 40 Mg -0.00513 -0.04139 -0.00766
+ 41 Mg -0.05592 -0.00411 0.06668
+ 42 Mg 0.00713 -0.02687 -0.01666
+ 43 Mg 0.01182 -0.00257 -0.04827
+ 44 Mg -0.01786 0.03135 -0.01538
+ 45 Mg 0.01055 0.02986 0.00691
+ 46 Mg -0.02728 0.00653 0.00151
+ 47 Mg -0.02141 -0.03524 -0.01036
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.02411 0.01158 0.00997
+ 50 O -0.06286 0.06981 0.02897
+ 51 O 0.00276 0.01167 0.01366
+ 52 O 0.05196 -0.01227 0.00108
+ 53 O -0.07209 -0.01218 0.03980
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O 0.02778 -0.02646 0.00509
+ 56 O -0.05198 0.01227 -0.00108
+ 57 O -0.02005 0.02382 -0.00944
+ 58 O 0.05880 0.00995 -0.03245
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O 0.00297 0.03166 -0.02206
+ 61 O 0.06286 -0.06981 -0.02897
+ 62 O 0.00383 -0.02655 0.01840
+ 63 O 0.00000 0.00001 0.00001
+ 64 O -0.02411 -0.01158 -0.00997
+ 65 O -0.03741 -0.00634 0.02065
+ 66 O -0.00297 -0.03165 0.02206
+ 67 O 0.03770 -0.04838 0.05348
+ 68 O -0.00154 0.02572 0.02719
+ 69 O -0.00276 -0.01167 -0.01364
+ 70 O -0.00322 -0.00054 0.00177
+ 71 O -0.02777 0.02646 -0.00509
+ 72 O -0.01213 0.00134 -0.02156
+ 73 O -0.01677 -0.02881 -0.01708
+ 74 O 0.07209 0.01219 -0.03980
+ 75 O 0.00674 -0.00637 -0.02700
+ 76 O -0.00000 0.00001 -0.00000
+ 77 O 0.02198 0.02477 -0.04191
+ 78 O 0.01676 0.02882 0.01708
+ 79 O 0.01213 -0.00133 0.02157
+ 80 O -0.05880 -0.00993 0.03247
+ 81 O -0.00696 -0.01238 -0.01133
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.03772 -0.08681 0.02656
+ 84 O 0.00154 -0.02572 -0.02719
+ 85 O -0.03769 0.04840 -0.05346
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O 0.03741 0.00631 -0.02065
+ 88 O 0.03772 0.08681 -0.02655
+ 89 O -0.00383 0.02656 -0.01840
+ 90 O -0.00000 0.00000 0.00000
+ 91 O 0.00321 0.00054 -0.00178
+ 92 O -0.02198 -0.02477 0.04190
+ 93 O 0.02005 -0.02381 0.00944
+ 94 O -0.00673 0.00636 0.02700
+ 95 O 0.00697 0.01238 0.01133
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.277124 0.131970 7.781543 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.570085 -2.171188 7.109517 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.183257 5.256393 7.785400 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.412772 2.912845 7.063289 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.851360 0.137564 7.834500 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.666598 0.584058 6.339973 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.558399 -2.165593 7.162474 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.003852 -1.726239 5.717339 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.497759 -1.287962 4.261202 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.024679 5.221647 7.880729 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.609080 5.658797 6.446041 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.745807 2.878100 7.158618 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.831427 3.351704 5.671239 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.823475 3.769093 4.273757 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.468410 0.525895 6.443777 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.891484 0.963709 4.990533 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.736563 1.432056 3.545694 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.200971 -1.718917 5.703636 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581784 -1.324586 4.271131 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005016 -0.813869 2.822322 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571704 5.673536 6.395599 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.124152 6.222523 5.267230 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.543408 6.536478 3.545253 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325264 3.314108 5.734622 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.860625 3.518196 4.447599 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.127334 4.024570 2.777061 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.027024 1.012411 4.977263 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442467 1.394904 3.582257 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855667 1.905621 2.133448 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.174014 -0.851020 2.858885 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.545966 -0.382674 1.414046 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.030960 0.055141 -0.039198 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.214273 6.107192 4.988552 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.846059 6.724581 3.627518 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.141899 7.230956 1.956979 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.262134 4.212673 2.859326 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.842877 4.526628 1.137349 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.852978 5.075615 0.008980 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.935210 1.868998 2.143377 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.441303 2.307275 0.687240 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.722779 -0.431376 1.427316 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.104048 -0.003022 0.064606 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.207602 6.980058 2.130822 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.550153 7.397447 0.733340 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.816804 4.641959 1.416027 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.327805 5.090354 -0.041461 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.548831 2.299952 0.700943 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705813 7.435043 0.669957 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304983 -0.205119 4.633090 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.479384 7.761177 3.926819 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.398049 4.942306 4.625347 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.077691 2.610764 3.940610 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.791516 -0.133791 4.588074 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.817803 7.676148 3.886587 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.953386 8.138387 2.463969 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.255949 8.531493 1.123675 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.628359 4.954074 4.575642 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.037683 2.650622 3.897485 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.551693 2.987974 2.477760 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.079337 3.505092 1.076163 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867532 0.786154 1.771489 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.825817 1.153774 0.382907 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.681043 8.098530 2.507093 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.945550 8.722761 0.957999 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.679024 6.396261 8.148089 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.679324 5.806845 1.779232 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015588 6.246137 0.355782 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.536528 3.073003 2.517992 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.008282 3.509047 1.089425 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.588903 1.297572 8.235115 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.228967 0.714826 1.816505 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.701372 1.220378 0.353319 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.499791 6.371478 8.234670 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.285998 6.836920 6.708902 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.710443 7.240104 5.315155 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.347084 5.795077 1.828937 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.840702 6.232807 0.388046 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.481656 1.292028 8.016695 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.195877 1.738231 6.795929 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.664275 2.026390 5.446580 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.388366 -0.572738 6.021672 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.955794 6.842465 6.927322 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.360611 7.244059 5.328416 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296863 4.503014 6.048796 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.062340 1.763015 6.709347 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.537224 2.217658 5.280904 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.736079 -0.639343 6.051260 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.878023 4.516344 6.016533 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:33:59 60.145633 -4.66 -0.0000
+iter: 2 18:34:03 60.145616 -5.70 -4.14c -0.0000
+iter: 3 18:34:08 60.145643c -6.69 -4.16c -0.0000
+iter: 4 18:34:12 60.145668c -6.51 -4.25c -0.0000
+iter: 5 18:34:17 60.145673c -7.23 -4.53c -0.0000
+iter: 6 18:34:21 60.145674c -7.91c -4.90c -0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (-0.333554, -7.473920, -2.892619) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.765589
+Potential: +1790.811017
+External: +0.000000
+XC: -495.897753
+Entropy (-ST): -0.000028
+Local: +9.998013
+SIC: +0.000000
+--------------------------
+Free energy: +60.145660
+Extrapolated: +60.145674
+
+Spin contamination: 0.000002 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.94149 1.00000 -68.94149 1.00000
+ 1 -67.21760 1.00000 -67.21760 1.00000
+ 2 -67.21743 1.00000 -67.21743 1.00000
+ 3 -67.21715 1.00000 -67.21715 1.00000
+ 4 -67.21650 1.00000 -67.21650 1.00000
+ 5 -67.19697 1.00000 -67.19697 1.00000
+ 6 -67.19676 1.00000 -67.19676 1.00000
+ 7 -66.76898 1.00000 -66.76898 1.00000
+ 8 -66.76809 1.00000 -66.76809 1.00000
+ 9 -66.76762 1.00000 -66.76762 1.00000
+ 10 -66.76732 1.00000 -66.76732 1.00000
+ 11 -66.72258 1.00000 -66.72258 1.00000
+ 12 -66.72098 1.00000 -66.72098 1.00000
+ 13 -66.72064 1.00000 -66.72064 1.00000
+ 14 -66.72001 1.00000 -66.72001 1.00000
+ 15 -66.71938 1.00000 -66.71938 1.00000
+ 16 -66.71898 1.00000 -66.71898 1.00000
+ 17 -66.71898 1.00000 -66.71898 1.00000
+ 18 -66.71834 1.00000 -66.71834 1.00000
+ 19 -66.71045 1.00000 -66.71045 1.00000
+ 20 -66.70990 1.00000 -66.70990 1.00000
+ 21 -66.70804 1.00000 -66.70804 1.00000
+ 22 -66.70788 1.00000 -66.70788 1.00000
+ 23 -66.69939 1.00000 -66.69939 1.00000
+ 24 -66.69883 1.00000 -66.69883 1.00000
+ 25 -66.69837 1.00000 -66.69837 1.00000
+ 26 -66.69836 1.00000 -66.69836 1.00000
+ 27 -66.67853 1.00000 -66.67853 1.00000
+ 28 -66.67838 1.00000 -66.67838 1.00000
+ 29 -66.67779 1.00000 -66.67779 1.00000
+ 30 -66.67777 1.00000 -66.67777 1.00000
+ 31 -66.65314 1.00000 -66.65314 1.00000
+ 32 -66.65159 1.00000 -66.65159 1.00000
+ 33 -66.65126 1.00000 -66.65126 1.00000
+ 34 -66.65010 1.00000 -66.65010 1.00000
+ 35 -66.57674 1.00000 -66.57674 1.00000
+ 36 -66.57626 1.00000 -66.57626 1.00000
+ 37 -66.57591 1.00000 -66.57591 1.00000
+ 38 -66.57585 1.00000 -66.57585 1.00000
+ 39 -66.54453 1.00000 -66.54453 1.00000
+ 40 -66.54430 1.00000 -66.54430 1.00000
+ 41 -66.50721 1.00000 -66.50721 1.00000
+ 42 -66.50693 1.00000 -66.50693 1.00000
+ 43 -66.49390 1.00000 -66.49390 1.00000
+ 44 -66.49322 1.00000 -66.49322 1.00000
+ 45 -66.49162 1.00000 -66.49162 1.00000
+ 46 -66.49145 1.00000 -66.49145 1.00000
+ 47 -66.47825 1.00000 -66.47825 1.00000
+ 48 -66.47820 1.00000 -66.47820 1.00000
+ 49 -35.69171 1.00000 -35.69171 1.00000
+ 50 -35.68596 1.00000 -35.68596 1.00000
+ 51 -35.68582 1.00000 -35.68582 1.00000
+ 52 -34.01777 1.00000 -34.01777 1.00000
+ 53 -34.01439 1.00000 -34.01439 1.00000
+ 54 -34.01084 1.00000 -34.01084 1.00000
+ 55 -34.01032 1.00000 -34.01032 1.00000
+ 56 -33.99739 1.00000 -33.99739 1.00000
+ 57 -33.99248 1.00000 -33.99248 1.00000
+ 58 -33.92920 1.00000 -33.92920 1.00000
+ 59 -33.92872 1.00000 -33.92872 1.00000
+ 60 -33.92827 1.00000 -33.92827 1.00000
+ 61 -33.92775 1.00000 -33.92775 1.00000
+ 62 -33.92713 1.00000 -33.92713 1.00000
+ 63 -33.92303 1.00000 -33.92303 1.00000
+ 64 -33.92299 1.00000 -33.92299 1.00000
+ 65 -33.91936 1.00000 -33.91936 1.00000
+ 66 -33.90794 1.00000 -33.90794 1.00000
+ 67 -33.90734 1.00000 -33.90734 1.00000
+ 68 -33.90127 1.00000 -33.90127 1.00000
+ 69 -33.90117 1.00000 -33.90117 1.00000
+ 70 -33.53671 1.00000 -33.53671 1.00000
+ 71 -33.52985 1.00000 -33.52985 1.00000
+ 72 -33.52963 1.00000 -33.52963 1.00000
+ 73 -33.52538 1.00000 -33.52538 1.00000
+ 74 -33.52359 1.00000 -33.52359 1.00000
+ 75 -33.51833 1.00000 -33.51833 1.00000
+ 76 -33.50679 1.00000 -33.50679 1.00000
+ 77 -33.50652 1.00000 -33.50652 1.00000
+ 78 -33.50590 1.00000 -33.50590 1.00000
+ 79 -33.49645 1.00000 -33.49645 1.00000
+ 80 -33.49573 1.00000 -33.49573 1.00000
+ 81 -33.49525 1.00000 -33.49525 1.00000
+ 82 -33.49300 1.00000 -33.49300 1.00000
+ 83 -33.49202 1.00000 -33.49202 1.00000
+ 84 -33.48769 1.00000 -33.48769 1.00000
+ 85 -33.48740 1.00000 -33.48740 1.00000
+ 86 -33.48364 1.00000 -33.48364 1.00000
+ 87 -33.48171 1.00000 -33.48171 1.00000
+ 88 -33.47248 1.00000 -33.47248 1.00000
+ 89 -33.47121 1.00000 -33.47121 1.00000
+ 90 -33.47110 1.00000 -33.47110 1.00000
+ 91 -33.47042 1.00000 -33.47042 1.00000
+ 92 -33.46996 1.00000 -33.46996 1.00000
+ 93 -33.46906 1.00000 -33.46906 1.00000
+ 94 -33.46757 1.00000 -33.46757 1.00000
+ 95 -33.46490 1.00000 -33.46490 1.00000
+ 96 -33.46476 1.00000 -33.46476 1.00000
+ 97 -33.46415 1.00000 -33.46415 1.00000
+ 98 -33.46333 1.00000 -33.46333 1.00000
+ 99 -33.46141 1.00000 -33.46141 1.00000
+ 100 -33.46026 1.00000 -33.46026 1.00000
+ 101 -33.45985 1.00000 -33.45985 1.00000
+ 102 -33.45497 1.00000 -33.45497 1.00000
+ 103 -33.45382 1.00000 -33.45382 1.00000
+ 104 -33.45182 1.00000 -33.45182 1.00000
+ 105 -33.45099 1.00000 -33.45099 1.00000
+ 106 -33.45050 1.00000 -33.45050 1.00000
+ 107 -33.45009 1.00000 -33.45009 1.00000
+ 108 -33.44708 1.00000 -33.44708 1.00000
+ 109 -33.44682 1.00000 -33.44682 1.00000
+ 110 -33.44396 1.00000 -33.44396 1.00000
+ 111 -33.44154 1.00000 -33.44154 1.00000
+ 112 -33.44130 1.00000 -33.44130 1.00000
+ 113 -33.44045 1.00000 -33.44045 1.00000
+ 114 -33.44012 1.00000 -33.44012 1.00000
+ 115 -33.43932 1.00000 -33.43932 1.00000
+ 116 -33.43735 1.00000 -33.43735 1.00000
+ 117 -33.43624 1.00000 -33.43624 1.00000
+ 118 -33.43607 1.00000 -33.43607 1.00000
+ 119 -33.43477 1.00000 -33.43477 1.00000
+ 120 -33.43455 1.00000 -33.43455 1.00000
+ 121 -33.43192 1.00000 -33.43192 1.00000
+ 122 -33.43169 1.00000 -33.43169 1.00000
+ 123 -33.43126 1.00000 -33.43126 1.00000
+ 124 -33.42744 1.00000 -33.42744 1.00000
+ 125 -33.42700 1.00000 -33.42700 1.00000
+ 126 -33.42551 1.00000 -33.42551 1.00000
+ 127 -33.42034 1.00000 -33.42034 1.00000
+ 128 -33.42008 1.00000 -33.42008 1.00000
+ 129 -33.41709 1.00000 -33.41709 1.00000
+ 130 -33.41668 1.00000 -33.41668 1.00000
+ 131 -33.41506 1.00000 -33.41506 1.00000
+ 132 -33.41305 1.00000 -33.41305 1.00000
+ 133 -33.40803 1.00000 -33.40803 1.00000
+ 134 -33.40648 1.00000 -33.40648 1.00000
+ 135 -33.40547 1.00000 -33.40547 1.00000
+ 136 -33.40448 1.00000 -33.40448 1.00000
+ 137 -33.40325 1.00000 -33.40325 1.00000
+ 138 -33.40313 1.00000 -33.40313 1.00000
+ 139 -33.40204 1.00000 -33.40204 1.00000
+ 140 -33.40193 1.00000 -33.40193 1.00000
+ 141 -33.39994 1.00000 -33.39994 1.00000
+ 142 -33.39883 1.00000 -33.39883 1.00000
+ 143 -33.39686 1.00000 -33.39686 1.00000
+ 144 -33.39497 1.00000 -33.39497 1.00000
+ 145 -33.39492 1.00000 -33.39492 1.00000
+ 146 -33.39404 1.00000 -33.39404 1.00000
+ 147 -33.38923 1.00000 -33.38923 1.00000
+ 148 -33.38240 1.00000 -33.38240 1.00000
+ 149 -33.37812 1.00000 -33.37812 1.00000
+ 150 -33.37446 1.00000 -33.37446 1.00000
+ 151 -33.37385 1.00000 -33.37385 1.00000
+ 152 -33.35953 1.00000 -33.35953 1.00000
+ 153 -33.35403 1.00000 -33.35403 1.00000
+ 154 -33.31479 1.00000 -33.31479 1.00000
+ 155 -33.31412 1.00000 -33.31412 1.00000
+ 156 -33.31400 1.00000 -33.31400 1.00000
+ 157 -33.31345 1.00000 -33.31345 1.00000
+ 158 -33.31159 1.00000 -33.31159 1.00000
+ 159 -33.31078 1.00000 -33.31078 1.00000
+ 160 -33.31056 1.00000 -33.31056 1.00000
+ 161 -33.31027 1.00000 -33.31027 1.00000
+ 162 -33.30888 1.00000 -33.30888 1.00000
+ 163 -33.30847 1.00000 -33.30847 1.00000
+ 164 -33.30799 1.00000 -33.30799 1.00000
+ 165 -33.30763 1.00000 -33.30763 1.00000
+ 166 -33.28318 1.00000 -33.28318 1.00000
+ 167 -33.28265 1.00000 -33.28265 1.00000
+ 168 -33.28066 1.00000 -33.28066 1.00000
+ 169 -33.27941 1.00000 -33.27941 1.00000
+ 170 -33.27798 1.00000 -33.27798 1.00000
+ 171 -33.27761 1.00000 -33.27761 1.00000
+ 172 -33.24732 1.00000 -33.24732 1.00000
+ 173 -33.24675 1.00000 -33.24675 1.00000
+ 174 -33.24497 1.00000 -33.24497 1.00000
+ 175 -33.24377 1.00000 -33.24377 1.00000
+ 176 -33.24342 1.00000 -33.24342 1.00000
+ 177 -33.24208 1.00000 -33.24208 1.00000
+ 178 -33.24139 1.00000 -33.24139 1.00000
+ 179 -33.23961 1.00000 -33.23961 1.00000
+ 180 -33.23160 1.00000 -33.23160 1.00000
+ 181 -33.23154 1.00000 -33.23154 1.00000
+ 182 -33.23069 1.00000 -33.23069 1.00000
+ 183 -33.23021 1.00000 -33.23021 1.00000
+ 184 -33.22378 1.00000 -33.22378 1.00000
+ 185 -33.22241 1.00000 -33.22241 1.00000
+ 186 -33.22072 1.00000 -33.22072 1.00000
+ 187 -33.21985 1.00000 -33.21985 1.00000
+ 188 -33.21984 1.00000 -33.21984 1.00000
+ 189 -33.21974 1.00000 -33.21974 1.00000
+ 190 -33.21424 1.00000 -33.21424 1.00000
+ 191 -33.21416 1.00000 -33.21416 1.00000
+ 192 -33.20921 1.00000 -33.20921 1.00000
+ 193 -33.20868 1.00000 -33.20868 1.00000
+ 194 -33.20561 1.00000 -33.20561 1.00000
+ 195 -33.20509 1.00000 -33.20509 1.00000
+ 196 -14.35262 1.00000 -14.35262 1.00000
+ 197 -13.93547 1.00000 -13.93547 1.00000
+ 198 -13.87255 1.00000 -13.87255 1.00000
+ 199 -13.86704 1.00000 -13.86704 1.00000
+ 200 -13.84559 1.00000 -13.84559 1.00000
+ 201 -13.83969 1.00000 -13.83969 1.00000
+ 202 -13.82268 1.00000 -13.82268 1.00000
+ 203 -13.74333 1.00000 -13.74333 1.00000
+ 204 -13.74141 1.00000 -13.74141 1.00000
+ 205 -13.71796 1.00000 -13.71796 1.00000
+ 206 -13.69307 1.00000 -13.69307 1.00000
+ 207 -13.67482 1.00000 -13.67482 1.00000
+ 208 -13.60793 1.00000 -13.60793 1.00000
+ 209 -13.57936 1.00000 -13.57936 1.00000
+ 210 -13.53834 1.00000 -13.53834 1.00000
+ 211 -13.51970 1.00000 -13.51970 1.00000
+ 212 -13.49173 1.00000 -13.49173 1.00000
+ 213 -13.44336 1.00000 -13.44336 1.00000
+ 214 -13.40861 1.00000 -13.40861 1.00000
+ 215 -13.36500 1.00000 -13.36500 1.00000
+ 216 -13.35561 1.00000 -13.35561 1.00000
+ 217 -13.33812 1.00000 -13.33812 1.00000
+ 218 -13.33242 1.00000 -13.33242 1.00000
+ 219 -13.32235 1.00000 -13.32235 1.00000
+ 220 -13.31028 1.00000 -13.31028 1.00000
+ 221 -13.29936 1.00000 -13.29936 1.00000
+ 222 -13.29015 1.00000 -13.29015 1.00000
+ 223 -13.27001 1.00000 -13.27001 1.00000
+ 224 -13.25388 1.00000 -13.25388 1.00000
+ 225 -13.23474 1.00000 -13.23474 1.00000
+ 226 -13.21431 1.00000 -13.21431 1.00000
+ 227 -13.21230 1.00000 -13.21230 1.00000
+ 228 -13.20054 1.00000 -13.20054 1.00000
+ 229 -13.19444 1.00000 -13.19444 1.00000
+ 230 -13.17929 1.00000 -13.17929 1.00000
+ 231 -13.16335 1.00000 -13.16335 1.00000
+ 232 -13.15008 1.00000 -13.15008 1.00000
+ 233 -13.13459 1.00000 -13.13459 1.00000
+ 234 -13.12417 1.00000 -13.12417 1.00000
+ 235 -13.12325 1.00000 -13.12325 1.00000
+ 236 -13.10455 1.00000 -13.10455 1.00000
+ 237 -13.09925 1.00000 -13.09925 1.00000
+ 238 -13.09795 1.00000 -13.09795 1.00000
+ 239 -13.06587 1.00000 -13.06587 1.00000
+ 240 -13.05704 1.00000 -13.05704 1.00000
+ 241 -13.04825 1.00000 -13.04825 1.00000
+ 242 -13.01192 1.00000 -13.01192 1.00000
+ 243 0.44017 1.00000 0.44017 1.00000
+ 244 0.45141 1.00000 0.45141 1.00000
+ 245 0.45358 1.00000 0.45358 1.00000
+ 246 0.53321 1.00000 0.53321 1.00000
+ 247 0.93799 1.00000 0.93799 1.00000
+ 248 0.93813 1.00000 0.93813 1.00000
+ 249 0.94023 1.00000 0.94023 1.00000
+ 250 0.94879 1.00000 0.94879 1.00000
+ 251 1.24429 1.00000 1.24429 1.00000
+ 252 1.27434 1.00000 1.27434 1.00000
+ 253 1.36912 1.00000 1.36912 1.00000
+ 254 1.41857 1.00000 1.41857 1.00000
+ 255 1.41978 1.00000 1.41978 1.00000
+ 256 1.49407 1.00000 1.49407 1.00000
+ 257 1.50972 1.00000 1.50972 1.00000
+ 258 1.51476 1.00000 1.51476 1.00000
+ 259 1.54496 1.00000 1.54496 1.00000
+ 260 1.59349 1.00000 1.59349 1.00000
+ 261 1.60628 1.00000 1.60628 1.00000
+ 262 1.60706 1.00000 1.60706 1.00000
+ 263 1.62610 1.00000 1.62610 1.00000
+ 264 1.65975 1.00000 1.65975 1.00000
+ 265 1.66106 1.00000 1.66106 1.00000
+ 266 1.66132 1.00000 1.66132 1.00000
+ 267 1.69320 1.00000 1.69320 1.00000
+ 268 1.70421 1.00000 1.70421 1.00000
+ 269 1.73793 1.00000 1.73793 1.00000
+ 270 1.77175 1.00000 1.77175 1.00000
+ 271 1.80894 1.00000 1.80894 1.00000
+ 272 1.84888 1.00000 1.84888 1.00000
+ 273 1.85823 1.00000 1.85823 1.00000
+ 274 1.87588 1.00000 1.87588 1.00000
+ 275 1.88597 1.00000 1.88597 1.00000
+ 276 1.98841 1.00000 1.98841 1.00000
+ 277 2.07926 1.00000 2.07926 1.00000
+ 278 2.10775 1.00000 2.10775 1.00000
+ 279 2.15464 1.00000 2.15464 1.00000
+ 280 2.19289 1.00000 2.19289 1.00000
+ 281 2.20206 1.00000 2.20206 1.00000
+ 282 2.26441 1.00000 2.26441 1.00000
+ 283 2.30549 1.00000 2.30549 1.00000
+ 284 2.39459 1.00000 2.39459 1.00000
+ 285 2.44318 1.00000 2.44318 1.00000
+ 286 2.49182 1.00000 2.49182 1.00000
+ 287 2.50947 1.00000 2.50947 1.00000
+ 288 2.51501 1.00000 2.51501 1.00000
+ 289 2.56279 1.00000 2.56279 1.00000
+ 290 2.57455 1.00000 2.57455 1.00000
+ 291 2.60357 1.00000 2.60357 1.00000
+ 292 2.69295 1.00000 2.69295 1.00000
+ 293 2.71934 1.00000 2.71934 1.00000
+ 294 2.73904 1.00000 2.73904 1.00000
+ 295 2.80884 1.00000 2.80884 1.00000
+ 296 2.83180 1.00000 2.83180 1.00000
+ 297 2.86352 1.00000 2.86352 1.00000
+ 298 2.89335 1.00000 2.89335 1.00000
+ 299 2.99070 1.00000 2.99070 1.00000
+ 300 3.03161 1.00000 3.03161 1.00000
+ 301 3.04712 1.00000 3.04712 1.00000
+ 302 3.17673 1.00000 3.17673 1.00000
+ 303 3.25163 1.00000 3.25163 1.00000
+ 304 3.26621 1.00000 3.26621 1.00000
+ 305 3.38511 1.00000 3.38511 1.00000
+ 306 3.39002 1.00000 3.39002 1.00000
+ 307 3.45048 1.00000 3.45048 1.00000
+ 308 3.45162 1.00000 3.45162 1.00000
+ 309 3.51476 1.00000 3.51476 1.00000
+ 310 3.61867 1.00000 3.61867 1.00000
+ 311 3.63957 1.00000 3.63957 1.00000
+ 312 3.67187 1.00000 3.67187 1.00000
+ 313 3.75143 1.00000 3.75143 1.00000
+ 314 4.00830 1.00000 4.00830 1.00000
+ 315 4.04250 1.00000 4.04250 1.00000
+ 316 4.07325 1.00000 4.07325 1.00000
+ 317 4.12438 1.00000 4.12438 1.00000
+ 318 4.13052 1.00000 4.13052 1.00000
+ 319 4.14056 1.00000 4.14056 1.00000
+ 320 4.14942 1.00000 4.14942 1.00000
+ 321 4.15613 1.00000 4.15613 1.00000
+ 322 4.17731 1.00000 4.17731 1.00000
+ 323 4.20000 1.00000 4.20000 1.00000
+ 324 4.22885 1.00000 4.22885 1.00000
+ 325 4.23828 1.00000 4.23828 1.00000
+ 326 4.23956 1.00000 4.23956 1.00000
+ 327 4.27138 1.00000 4.27138 1.00000
+ 328 4.32913 1.00000 4.32913 1.00000
+ 329 4.34233 1.00000 4.34233 1.00000
+ 330 4.36079 1.00000 4.36079 1.00000
+ 331 4.36775 1.00000 4.36775 1.00000
+ 332 4.39774 1.00000 4.39774 1.00000
+ 333 4.40898 1.00000 4.40898 1.00000
+ 334 4.41397 1.00000 4.41397 1.00000
+ 335 4.41962 1.00000 4.41962 1.00000
+ 336 4.42845 1.00000 4.42845 1.00000
+ 337 4.44838 1.00000 4.44838 1.00000
+ 338 4.45101 1.00000 4.45101 1.00000
+ 339 4.46283 1.00000 4.46283 1.00000
+ 340 4.47544 1.00000 4.47544 1.00000
+ 341 4.50084 1.00000 4.50084 1.00000
+ 342 4.51002 1.00000 4.51002 1.00000
+ 343 4.53665 1.00000 4.53665 1.00000
+ 344 4.55326 1.00000 4.55326 1.00000
+ 345 4.56083 1.00000 4.56083 1.00000
+ 346 4.57578 1.00000 4.57578 1.00000
+ 347 4.59321 1.00000 4.59321 1.00000
+ 348 4.64236 1.00000 4.64236 1.00000
+ 349 4.65625 1.00000 4.65625 1.00000
+ 350 4.66681 1.00000 4.66681 1.00000
+ 351 4.68610 1.00000 4.68610 1.00000
+ 352 4.69689 1.00000 4.69689 1.00000
+ 353 4.73541 1.00000 4.73541 1.00000
+ 354 4.73986 1.00000 4.73986 1.00000
+ 355 4.75319 1.00000 4.75319 1.00000
+ 356 4.76536 1.00000 4.76536 1.00000
+ 357 4.77047 1.00000 4.77047 1.00000
+ 358 4.77807 1.00000 4.77807 1.00000
+ 359 4.81068 1.00000 4.81068 1.00000
+ 360 4.82625 1.00000 4.82625 1.00000
+ 361 4.84916 1.00000 4.84916 1.00000
+ 362 4.85640 1.00000 4.85640 1.00000
+ 363 4.91864 1.00000 4.91864 1.00000
+ 364 4.98202 1.00000 4.98202 1.00000
+ 365 4.98606 1.00000 4.98606 1.00000
+ 366 4.99520 1.00000 4.99520 1.00000
+ 367 4.99792 1.00000 4.99792 1.00000
+ 368 5.00741 1.00000 5.00741 1.00000
+ 369 5.01339 1.00000 5.01339 1.00000
+ 370 5.07616 1.00000 5.07616 1.00000
+ 371 5.07835 1.00000 5.07835 1.00000
+ 372 5.11337 1.00000 5.11337 1.00000
+ 373 5.19260 1.00000 5.19260 1.00000
+ 374 5.19631 1.00000 5.19631 1.00000
+ 375 5.23299 1.00000 5.23299 1.00000
+ 376 5.23656 1.00000 5.23656 1.00000
+ 377 5.29562 1.00000 5.29562 1.00000
+ 378 5.29847 1.00000 5.29847 1.00000
+ 379 5.34797 1.00000 5.34797 1.00000
+ 380 5.42826 1.00000 5.42826 1.00000
+ 381 5.44437 1.00000 5.44437 1.00000
+ 382 5.44476 1.00000 5.44476 1.00000
+ 383 5.47192 1.00000 5.47192 1.00000
+ 384 6.96334 0.99999 6.96334 0.99999
+ 385 9.39289 0.00001 9.39289 0.00001
+ 386 10.40634 0.00000 10.40634 0.00000
+ 387 10.47895 0.00000 10.47895 0.00000
+ 388 10.58045 0.00000 10.58045 0.00000
+ 389 11.82649 0.00000 11.82649 0.00000
+ 390 12.04213 0.00000 12.04213 0.00000
+ 391 12.31730 0.00000 12.31730 0.00000
+ 392 12.43055 0.00000 12.43055 0.00000
+ 393 12.44705 0.00000 12.44705 0.00000
+ 394 12.54856 0.00000 12.54856 0.00000
+ 395 12.63653 0.00000 12.63653 0.00000
+ 396 12.69213 0.00000 12.69213 0.00000
+ 397 12.69481 0.00000 12.69481 0.00000
+ 398 12.86898 0.00000 12.86898 0.00000
+ 399 13.01478 0.00000 13.01478 0.00000
+ 400 13.05814 0.00000 13.05814 0.00000
+ 401 13.27420 0.00000 13.27420 0.00000
+ 402 13.27847 0.00000 13.27847 0.00000
+ 403 13.52305 0.00000 13.52305 0.00000
+ 404 13.73026 0.00000 13.73026 0.00000
+ 405 13.77091 0.00000 13.77091 0.00000
+ 406 13.99652 0.00000 13.99652 0.00000
+ 407 14.04111 0.00000 14.04111 0.00000
+ 408 14.06051 0.00000 14.06051 0.00000
+ 409 14.08687 0.00000 14.08687 0.00000
+ 410 14.11686 0.00000 14.11686 0.00000
+ 411 14.12896 0.00000 14.12896 0.00000
+ 412 14.18038 0.00000 14.18038 0.00000
+ 413 14.38858 0.00000 14.38858 0.00000
+ 414 14.48429 0.00000 14.48429 0.00000
+ 415 14.53021 0.00000 14.53021 0.00000
+ 416 14.72721 0.00000 14.72721 0.00000
+ 417 14.73899 0.00000 14.73899 0.00000
+ 418 14.84676 0.00000 14.84676 0.00000
+ 419 14.89474 0.00000 14.89474 0.00000
+ 420 14.92840 0.00000 14.92840 0.00000
+ 421 15.01909 0.00000 15.01909 0.00000
+ 422 15.04333 0.00000 15.04333 0.00000
+ 423 15.16135 0.00000 15.16135 0.00000
+ 424 15.28250 0.00000 15.28250 0.00000
+ 425 15.30169 0.00000 15.30169 0.00000
+ 426 15.40831 0.00000 15.40831 0.00000
+ 427 15.45251 0.00000 15.45251 0.00000
+ 428 15.46862 0.00000 15.46862 0.00000
+ 429 15.49404 0.00000 15.49404 0.00000
+ 430 15.52341 0.00000 15.52341 0.00000
+ 431 15.56822 0.00000 15.56822 0.00000
+ 432 15.68301 0.00000 15.68301 0.00000
+ 433 15.68605 0.00000 15.68605 0.00000
+ 434 15.76150 0.00000 15.76150 0.00000
+ 435 15.88569 0.00000 15.88569 0.00000
+ 436 15.90761 0.00000 15.90761 0.00000
+ 437 15.98490 0.00000 15.98490 0.00000
+ 438 16.28096 0.00000 16.28096 0.00000
+ 439 16.31694 0.00000 16.31694 0.00000
+ 440 16.34761 0.00000 16.34761 0.00000
+ 441 16.36322 0.00000 16.36322 0.00000
+ 442 16.40085 0.00000 16.40085 0.00000
+ 443 16.48132 0.00000 16.48132 0.00000
+ 444 16.49171 0.00000 16.49171 0.00000
+ 445 16.51383 0.00000 16.51383 0.00000
+ 446 16.55086 0.00000 16.55086 0.00000
+ 447 16.59824 0.00000 16.59824 0.00000
+ 448 16.64366 0.00000 16.64366 0.00000
+ 449 16.72608 0.00000 16.72608 0.00000
+ 450 16.74678 0.00000 16.74678 0.00000
+ 451 16.79552 0.00000 16.79552 0.00000
+ 452 16.90333 0.00000 16.90333 0.00000
+ 453 16.98478 0.00000 16.98478 0.00000
+ 454 17.02838 0.00000 17.02838 0.00000
+ 455 17.02952 0.00000 17.02952 0.00000
+ 456 17.08332 0.00000 17.08337 0.00000
+ 457 17.12212 0.00000 17.12212 0.00000
+ 458 17.14417 0.00000 17.14417 0.00000
+ 459 17.15355 0.00000 17.15355 0.00000
+ 460 17.16288 0.00000 17.16361 0.00000
+ 461 17.19125 0.00000 17.19125 0.00000
+ 462 17.27124 0.00000 17.27124 0.00000
+ 463 17.29736 0.00000 17.29736 0.00000
+ 464 17.35215 0.00000 17.35214 0.00000
+ 465 17.48889 0.00000 17.48889 0.00000
+
+Fermi level: 8.17811
+
+Gap: 2.430 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01144 0.00727 -0.00792
+ 1 Mg 0.00489 -0.03311 -0.00983
+ 2 Mg 0.01366 -0.03031 -0.03037
+ 3 Mg -0.01022 0.03247 -0.01898
+ 4 Mg -0.00489 0.03311 0.00983
+ 5 Mg 0.04611 0.00510 -0.05396
+ 6 Mg -0.01144 -0.00727 0.00792
+ 7 Mg 0.01751 -0.01385 -0.00326
+ 8 Mg 0.06903 0.01437 -0.00960
+ 9 Mg 0.01022 -0.03247 0.01898
+ 10 Mg -0.01065 -0.03073 -0.01117
+ 11 Mg -0.01365 0.03031 0.03037
+ 12 Mg -0.00446 0.00865 0.03290
+ 13 Mg -0.00387 0.02827 0.01919
+ 14 Mg 0.03191 -0.03475 0.04716
+ 15 Mg 0.00249 0.01921 -0.00062
+ 16 Mg 0.00794 0.01815 -0.01079
+ 17 Mg 0.01412 -0.00295 -0.00619
+ 18 Mg -0.00338 0.02864 0.00264
+ 19 Mg 0.00662 -0.01766 -0.00441
+ 20 Mg 0.02491 -0.01370 0.04092
+ 21 Mg 0.01344 0.00312 0.01841
+ 22 Mg -0.02728 -0.01402 -0.01538
+ 23 Mg 0.02429 0.03672 0.00942
+ 24 Mg 0.00503 0.02989 0.01827
+ 25 Mg -0.00773 -0.00216 -0.02156
+ 26 Mg 0.00219 0.03430 0.00593
+ 27 Mg -0.00663 0.01766 0.00442
+ 28 Mg 0.00339 -0.02865 -0.00264
+ 29 Mg -0.00794 -0.01815 0.01079
+ 30 Mg -0.00249 -0.01921 0.00062
+ 31 Mg -0.03191 0.03475 -0.04716
+ 32 Mg 0.01884 -0.03101 0.01422
+ 33 Mg 0.00773 0.00216 0.02156
+ 34 Mg -0.00503 -0.02988 -0.01827
+ 35 Mg 0.02728 0.01402 0.01538
+ 36 Mg -0.01344 -0.00312 -0.01841
+ 37 Mg -0.02491 0.01370 -0.04092
+ 38 Mg -0.06903 -0.01437 0.00960
+ 39 Mg -0.01751 0.01385 0.00326
+ 40 Mg -0.00219 -0.03430 -0.00593
+ 41 Mg -0.04611 -0.00510 0.05396
+ 42 Mg 0.00387 -0.02827 -0.01919
+ 43 Mg 0.00446 -0.00865 -0.03290
+ 44 Mg -0.01884 0.03101 -0.01422
+ 45 Mg 0.01065 0.03073 0.01117
+ 46 Mg -0.01412 0.00295 0.00619
+ 47 Mg -0.02429 -0.03672 -0.00942
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O 0.02888 0.01443 0.01318
+ 50 O -0.03916 0.05772 0.02624
+ 51 O 0.01164 0.00992 0.01809
+ 52 O 0.04605 -0.00822 0.00415
+ 53 O -0.04911 -0.00830 0.02711
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.01693 -0.02651 0.00310
+ 56 O -0.04605 0.00822 -0.00415
+ 57 O -0.01903 0.01776 -0.00827
+ 58 O 0.05709 0.00965 -0.03151
+ 59 O -0.00000 0.00000 0.00000
+ 60 O -0.00082 0.02923 -0.01199
+ 61 O 0.03916 -0.05772 -0.02624
+ 62 O 0.00184 -0.02066 0.01776
+ 63 O 0.00000 0.00000 0.00000
+ 64 O -0.02888 -0.01443 -0.01318
+ 65 O -0.03839 -0.00649 0.02119
+ 66 O 0.00082 -0.02923 0.01199
+ 67 O 0.02571 -0.04247 0.03356
+ 68 O -0.00333 0.02054 0.02730
+ 69 O -0.01164 -0.00992 -0.01809
+ 70 O -0.00427 -0.00072 0.00236
+ 71 O -0.01693 0.02651 -0.00310
+ 72 O -0.01726 0.00379 -0.03011
+ 73 O -0.01906 -0.02432 -0.01494
+ 74 O 0.04911 0.00830 -0.02711
+ 75 O 0.00719 -0.00833 -0.03309
+ 76 O 0.00000 0.00000 0.00000
+ 77 O 0.01750 0.01896 -0.03924
+ 78 O 0.01906 0.02432 0.01494
+ 79 O 0.01726 -0.00379 0.03011
+ 80 O -0.05709 -0.00965 0.03151
+ 81 O -0.00665 -0.00907 -0.02085
+ 82 O 0.00000 0.00000 0.00000
+ 83 O -0.02668 -0.06885 0.01011
+ 84 O 0.00332 -0.02054 -0.02730
+ 85 O -0.02570 0.04247 -0.03356
+ 86 O 0.00000 0.00000 0.00000
+ 87 O 0.03839 0.00649 -0.02119
+ 88 O 0.02668 0.06885 -0.01010
+ 89 O -0.00184 0.02066 -0.01776
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O 0.00427 0.00072 -0.00235
+ 92 O -0.01750 -0.01896 0.03924
+ 93 O 0.01903 -0.01776 0.00827
+ 94 O -0.00719 0.00833 0.03309
+ 95 O 0.00665 0.00907 0.02085
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.276928 0.131684 7.775995 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568022 -2.171946 7.106632 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182674 5.254844 7.785193 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.414064 2.913060 7.062717 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.849297 0.138322 7.837385 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.661983 0.584933 6.338260 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.558202 -2.165307 7.168022 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.003246 -1.725706 5.717065 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.493811 -1.287390 4.258189 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023387 5.221433 7.881301 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.607886 5.658949 6.444600 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.745223 2.879649 7.158825 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.830650 3.351196 5.674493 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.825304 3.769453 4.273529 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.468649 0.529186 6.445217 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.893615 0.967219 4.993480 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.735898 1.431736 3.545266 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.205591 -1.717816 5.706525 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.582638 -1.322930 4.273185 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005502 -0.817101 2.818467 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.574918 5.672867 6.401217 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.122139 6.222584 5.270354 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.545843 6.536706 3.542914 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325334 3.315767 5.734468 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.861724 3.521362 4.450560 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.128899 4.024585 2.773690 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.030252 1.014064 4.977226 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442952 1.398136 3.586112 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.854812 1.903965 2.131394 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.173349 -0.850701 2.859313 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.543836 -0.386184 1.411099 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.031198 0.051849 -0.040638 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.214155 6.106739 4.989903 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.847624 6.724566 3.630889 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.142998 7.227790 1.954019 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.264568 4.212445 2.861665 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.840865 4.526567 1.134225 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.856193 5.076284 0.003362 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.931262 1.868426 2.146390 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.440697 2.306741 0.687514 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.719551 -0.433028 1.427353 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.099434 -0.003898 0.066319 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.205773 6.979698 2.131050 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.549375 7.397955 0.730086 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.816922 4.642412 1.414676 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.326611 5.090202 -0.040021 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.544212 2.298852 0.698054 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705743 7.433384 0.670111 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304733 -0.201495 4.636887 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.476048 7.765616 3.929696 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.400820 4.941963 4.629969 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.082739 2.610911 3.942350 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.795652 -0.134490 4.590358 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.814563 7.674182 3.884609 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.948338 8.138240 2.462229 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.253228 8.530385 1.120696 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.621699 4.955200 4.571966 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.040442 2.653601 3.896152 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.555029 2.983536 2.474883 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.080162 3.505879 1.080188 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867282 0.782530 1.767692 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.817358 1.152344 0.387577 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.678284 8.095550 2.508427 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.943170 8.717527 0.960707 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.681461 6.395689 8.153080 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.682095 5.807188 1.774610 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015630 6.246144 0.355759 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.533289 3.074969 2.519970 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.006534 3.509625 1.086434 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.585843 1.298040 8.230468 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.233103 0.715525 1.814221 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.699022 1.216315 0.350958 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016811 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.498670 6.372373 8.229525 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.289058 6.836453 6.713550 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.712192 7.239526 5.318146 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.340424 5.793952 1.832614 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.838173 6.233191 0.383290 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484581 1.286532 8.017274 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.193440 1.738804 6.790937 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661896 2.031625 5.443872 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.379907 -0.571309 6.017002 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.952870 6.847961 6.926743 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.361437 7.243272 5.324391 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296905 4.503007 6.048819 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.061220 1.762119 6.714492 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.534503 2.218766 5.283883 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.738429 -0.635280 6.053621 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.880552 4.515960 6.021289 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:34:30 60.138718 -3.46 +0.0000
+iter: 2 18:34:34 60.138322 -4.47 -3.60 +0.0000
+iter: 3 18:34:39 60.138384c -5.50 -3.60 +0.0000
+iter: 4 18:34:43 60.138917c -5.33 -3.62 +0.0000
+iter: 5 18:34:48 60.138886c -5.69 -4.01c +0.0000
+iter: 6 18:34:52 60.138977c -6.27 -4.16c -0.0000
+iter: 7 18:34:57 60.138963c -7.15 -4.50c -0.0000
+iter: 8 18:35:02 60.138981c -6.83 -4.48c -0.0000
+iter: 9 18:35:06 60.138981c -7.44c -4.98c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.436304, -7.107607, -2.966582) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.869949
+Potential: +1790.855133
+External: +0.000000
+XC: -495.866469
+Entropy (-ST): -0.000029
+Local: +10.020280
+SIC: +0.000000
+--------------------------
+Free energy: +60.138966
+Extrapolated: +60.138981
+
+Spin contamination: 0.000003 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.93231 1.00000 -68.93231 1.00000
+ 1 -67.20814 1.00000 -67.20814 1.00000
+ 2 -67.20797 1.00000 -67.20797 1.00000
+ 3 -67.20769 1.00000 -67.20769 1.00000
+ 4 -67.20705 1.00000 -67.20705 1.00000
+ 5 -67.18056 1.00000 -67.18056 1.00000
+ 6 -67.18035 1.00000 -67.18035 1.00000
+ 7 -66.78780 1.00000 -66.78780 1.00000
+ 8 -66.78692 1.00000 -66.78692 1.00000
+ 9 -66.78645 1.00000 -66.78645 1.00000
+ 10 -66.78614 1.00000 -66.78614 1.00000
+ 11 -66.73241 1.00000 -66.73241 1.00000
+ 12 -66.73185 1.00000 -66.73185 1.00000
+ 13 -66.73140 1.00000 -66.73140 1.00000
+ 14 -66.73129 1.00000 -66.73129 1.00000
+ 15 -66.72260 1.00000 -66.72260 1.00000
+ 16 -66.72162 1.00000 -66.72162 1.00000
+ 17 -66.72079 1.00000 -66.72079 1.00000
+ 18 -66.72009 1.00000 -66.72009 1.00000
+ 19 -66.71461 1.00000 -66.71461 1.00000
+ 20 -66.71412 1.00000 -66.71412 1.00000
+ 21 -66.71215 1.00000 -66.71215 1.00000
+ 22 -66.71194 1.00000 -66.71194 1.00000
+ 23 -66.70225 1.00000 -66.70225 1.00000
+ 24 -66.70173 1.00000 -66.70173 1.00000
+ 25 -66.70126 1.00000 -66.70126 1.00000
+ 26 -66.70124 1.00000 -66.70124 1.00000
+ 27 -66.67180 1.00000 -66.67180 1.00000
+ 28 -66.67157 1.00000 -66.67157 1.00000
+ 29 -66.67098 1.00000 -66.67098 1.00000
+ 30 -66.67096 1.00000 -66.67096 1.00000
+ 31 -66.65979 1.00000 -66.65979 1.00000
+ 32 -66.65825 1.00000 -66.65825 1.00000
+ 33 -66.65805 1.00000 -66.65805 1.00000
+ 34 -66.65687 1.00000 -66.65687 1.00000
+ 35 -66.58571 1.00000 -66.58571 1.00000
+ 36 -66.58522 1.00000 -66.58522 1.00000
+ 37 -66.58487 1.00000 -66.58487 1.00000
+ 38 -66.58481 1.00000 -66.58481 1.00000
+ 39 -66.54997 1.00000 -66.54997 1.00000
+ 40 -66.54974 1.00000 -66.54974 1.00000
+ 41 -66.49506 1.00000 -66.49506 1.00000
+ 42 -66.49478 1.00000 -66.49478 1.00000
+ 43 -66.47519 1.00000 -66.47519 1.00000
+ 44 -66.47450 1.00000 -66.47450 1.00000
+ 45 -66.47289 1.00000 -66.47289 1.00000
+ 46 -66.47275 1.00000 -66.47275 1.00000
+ 47 -66.46948 1.00000 -66.46948 1.00000
+ 48 -66.46943 1.00000 -66.46943 1.00000
+ 49 -35.68250 1.00000 -35.68250 1.00000
+ 50 -35.67731 1.00000 -35.67731 1.00000
+ 51 -35.67584 1.00000 -35.67584 1.00000
+ 52 -34.00802 1.00000 -34.00802 1.00000
+ 53 -34.00470 1.00000 -34.00470 1.00000
+ 54 -34.00123 1.00000 -34.00123 1.00000
+ 55 -34.00072 1.00000 -34.00072 1.00000
+ 56 -33.98153 1.00000 -33.98153 1.00000
+ 57 -33.97658 1.00000 -33.97658 1.00000
+ 58 -33.92014 1.00000 -33.92014 1.00000
+ 59 -33.91981 1.00000 -33.91981 1.00000
+ 60 -33.91939 1.00000 -33.91939 1.00000
+ 61 -33.91887 1.00000 -33.91887 1.00000
+ 62 -33.91747 1.00000 -33.91747 1.00000
+ 63 -33.91348 1.00000 -33.91348 1.00000
+ 64 -33.91342 1.00000 -33.91342 1.00000
+ 65 -33.90980 1.00000 -33.90980 1.00000
+ 66 -33.89207 1.00000 -33.89207 1.00000
+ 67 -33.89163 1.00000 -33.89163 1.00000
+ 68 -33.88446 1.00000 -33.88446 1.00000
+ 69 -33.88445 1.00000 -33.88445 1.00000
+ 70 -33.55283 1.00000 -33.55283 1.00000
+ 71 -33.54756 1.00000 -33.54756 1.00000
+ 72 -33.54637 1.00000 -33.54637 1.00000
+ 73 -33.54319 1.00000 -33.54319 1.00000
+ 74 -33.54107 1.00000 -33.54107 1.00000
+ 75 -33.53628 1.00000 -33.53628 1.00000
+ 76 -33.52333 1.00000 -33.52333 1.00000
+ 77 -33.52252 1.00000 -33.52252 1.00000
+ 78 -33.52229 1.00000 -33.52229 1.00000
+ 79 -33.51335 1.00000 -33.51335 1.00000
+ 80 -33.51306 1.00000 -33.51306 1.00000
+ 81 -33.51100 1.00000 -33.51100 1.00000
+ 82 -33.50026 1.00000 -33.50026 1.00000
+ 83 -33.49738 1.00000 -33.49738 1.00000
+ 84 -33.49348 1.00000 -33.49348 1.00000
+ 85 -33.49222 1.00000 -33.49222 1.00000
+ 86 -33.49040 1.00000 -33.49040 1.00000
+ 87 -33.48549 1.00000 -33.48549 1.00000
+ 88 -33.48089 1.00000 -33.48089 1.00000
+ 89 -33.48037 1.00000 -33.48037 1.00000
+ 90 -33.47980 1.00000 -33.47980 1.00000
+ 91 -33.47929 1.00000 -33.47929 1.00000
+ 92 -33.47359 1.00000 -33.47359 1.00000
+ 93 -33.47242 1.00000 -33.47242 1.00000
+ 94 -33.47239 1.00000 -33.47239 1.00000
+ 95 -33.47076 1.00000 -33.47076 1.00000
+ 96 -33.47074 1.00000 -33.47074 1.00000
+ 97 -33.46838 1.00000 -33.46838 1.00000
+ 98 -33.46772 1.00000 -33.46772 1.00000
+ 99 -33.46767 1.00000 -33.46767 1.00000
+ 100 -33.46731 1.00000 -33.46731 1.00000
+ 101 -33.46386 1.00000 -33.46386 1.00000
+ 102 -33.45880 1.00000 -33.45880 1.00000
+ 103 -33.45799 1.00000 -33.45799 1.00000
+ 104 -33.45653 1.00000 -33.45653 1.00000
+ 105 -33.45459 1.00000 -33.45459 1.00000
+ 106 -33.45411 1.00000 -33.45411 1.00000
+ 107 -33.45368 1.00000 -33.45368 1.00000
+ 108 -33.45282 1.00000 -33.45282 1.00000
+ 109 -33.45017 1.00000 -33.45017 1.00000
+ 110 -33.45004 1.00000 -33.45004 1.00000
+ 111 -33.44886 1.00000 -33.44886 1.00000
+ 112 -33.44756 1.00000 -33.44756 1.00000
+ 113 -33.44485 1.00000 -33.44485 1.00000
+ 114 -33.44422 1.00000 -33.44422 1.00000
+ 115 -33.44245 1.00000 -33.44245 1.00000
+ 116 -33.44069 1.00000 -33.44069 1.00000
+ 117 -33.44044 1.00000 -33.44044 1.00000
+ 118 -33.44043 1.00000 -33.44043 1.00000
+ 119 -33.43954 1.00000 -33.43954 1.00000
+ 120 -33.43917 1.00000 -33.43917 1.00000
+ 121 -33.43612 1.00000 -33.43612 1.00000
+ 122 -33.43529 1.00000 -33.43529 1.00000
+ 123 -33.43300 1.00000 -33.43300 1.00000
+ 124 -33.43109 1.00000 -33.43109 1.00000
+ 125 -33.42956 1.00000 -33.42956 1.00000
+ 126 -33.42893 1.00000 -33.42893 1.00000
+ 127 -33.42435 1.00000 -33.42435 1.00000
+ 128 -33.42317 1.00000 -33.42317 1.00000
+ 129 -33.42094 1.00000 -33.42094 1.00000
+ 130 -33.41727 1.00000 -33.41727 1.00000
+ 131 -33.41484 1.00000 -33.41484 1.00000
+ 132 -33.41329 1.00000 -33.41329 1.00000
+ 133 -33.40757 1.00000 -33.40757 1.00000
+ 134 -33.40697 1.00000 -33.40697 1.00000
+ 135 -33.40435 1.00000 -33.40435 1.00000
+ 136 -33.40248 1.00000 -33.40248 1.00000
+ 137 -33.40134 1.00000 -33.40134 1.00000
+ 138 -33.40118 1.00000 -33.40118 1.00000
+ 139 -33.40090 1.00000 -33.40090 1.00000
+ 140 -33.40077 1.00000 -33.40077 1.00000
+ 141 -33.40010 1.00000 -33.40010 1.00000
+ 142 -33.39606 1.00000 -33.39606 1.00000
+ 143 -33.39587 1.00000 -33.39587 1.00000
+ 144 -33.39533 1.00000 -33.39533 1.00000
+ 145 -33.39388 1.00000 -33.39388 1.00000
+ 146 -33.39387 1.00000 -33.39387 1.00000
+ 147 -33.39064 1.00000 -33.39064 1.00000
+ 148 -33.38525 1.00000 -33.38525 1.00000
+ 149 -33.38374 1.00000 -33.38374 1.00000
+ 150 -33.38057 1.00000 -33.38057 1.00000
+ 151 -33.37970 1.00000 -33.37970 1.00000
+ 152 -33.36586 1.00000 -33.36586 1.00000
+ 153 -33.36046 1.00000 -33.36046 1.00000
+ 154 -33.32381 1.00000 -33.32381 1.00000
+ 155 -33.32328 1.00000 -33.32328 1.00000
+ 156 -33.32299 1.00000 -33.32299 1.00000
+ 157 -33.32238 1.00000 -33.32238 1.00000
+ 158 -33.31999 1.00000 -33.31999 1.00000
+ 159 -33.31911 1.00000 -33.31911 1.00000
+ 160 -33.31884 1.00000 -33.31884 1.00000
+ 161 -33.31882 1.00000 -33.31882 1.00000
+ 162 -33.31763 1.00000 -33.31763 1.00000
+ 163 -33.31724 1.00000 -33.31724 1.00000
+ 164 -33.31699 1.00000 -33.31699 1.00000
+ 165 -33.31654 1.00000 -33.31654 1.00000
+ 166 -33.28799 1.00000 -33.28799 1.00000
+ 167 -33.28747 1.00000 -33.28747 1.00000
+ 168 -33.28621 1.00000 -33.28621 1.00000
+ 169 -33.28497 1.00000 -33.28497 1.00000
+ 170 -33.28357 1.00000 -33.28357 1.00000
+ 171 -33.28319 1.00000 -33.28319 1.00000
+ 172 -33.23532 1.00000 -33.23532 1.00000
+ 173 -33.23492 1.00000 -33.23492 1.00000
+ 174 -33.23317 1.00000 -33.23317 1.00000
+ 175 -33.23260 1.00000 -33.23260 1.00000
+ 176 -33.22952 1.00000 -33.22952 1.00000
+ 177 -33.22777 1.00000 -33.22777 1.00000
+ 178 -33.22534 1.00000 -33.22534 1.00000
+ 179 -33.22342 1.00000 -33.22342 1.00000
+ 180 -33.21401 1.00000 -33.21401 1.00000
+ 181 -33.21388 1.00000 -33.21388 1.00000
+ 182 -33.21284 1.00000 -33.21284 1.00000
+ 183 -33.21241 1.00000 -33.21241 1.00000
+ 184 -33.21033 1.00000 -33.21033 1.00000
+ 185 -33.21009 1.00000 -33.21009 1.00000
+ 186 -33.20573 1.00000 -33.20573 1.00000
+ 187 -33.20476 1.00000 -33.20476 1.00000
+ 188 -33.20274 1.00000 -33.20274 1.00000
+ 189 -33.20211 1.00000 -33.20211 1.00000
+ 190 -33.20081 1.00000 -33.20081 1.00000
+ 191 -33.20005 1.00000 -33.20005 1.00000
+ 192 -33.19700 1.00000 -33.19700 1.00000
+ 193 -33.19681 1.00000 -33.19681 1.00000
+ 194 -33.19530 1.00000 -33.19530 1.00000
+ 195 -33.19512 1.00000 -33.19512 1.00000
+ 196 -14.35326 1.00000 -14.35326 1.00000
+ 197 -13.93693 1.00000 -13.93693 1.00000
+ 198 -13.87286 1.00000 -13.87286 1.00000
+ 199 -13.86815 1.00000 -13.86815 1.00000
+ 200 -13.84533 1.00000 -13.84533 1.00000
+ 201 -13.84308 1.00000 -13.84308 1.00000
+ 202 -13.82444 1.00000 -13.82444 1.00000
+ 203 -13.74530 1.00000 -13.74530 1.00000
+ 204 -13.73790 1.00000 -13.73790 1.00000
+ 205 -13.72098 1.00000 -13.72098 1.00000
+ 206 -13.68805 1.00000 -13.68805 1.00000
+ 207 -13.67305 1.00000 -13.67305 1.00000
+ 208 -13.59869 1.00000 -13.59869 1.00000
+ 209 -13.57747 1.00000 -13.57747 1.00000
+ 210 -13.53574 1.00000 -13.53574 1.00000
+ 211 -13.52297 1.00000 -13.52297 1.00000
+ 212 -13.49598 1.00000 -13.49598 1.00000
+ 213 -13.44882 1.00000 -13.44882 1.00000
+ 214 -13.40572 1.00000 -13.40572 1.00000
+ 215 -13.36187 1.00000 -13.36187 1.00000
+ 216 -13.35624 1.00000 -13.35624 1.00000
+ 217 -13.34164 1.00000 -13.34164 1.00000
+ 218 -13.33125 1.00000 -13.33125 1.00000
+ 219 -13.32440 1.00000 -13.32440 1.00000
+ 220 -13.30581 1.00000 -13.30581 1.00000
+ 221 -13.30354 1.00000 -13.30354 1.00000
+ 222 -13.28395 1.00000 -13.28395 1.00000
+ 223 -13.27258 1.00000 -13.27258 1.00000
+ 224 -13.24321 1.00000 -13.24321 1.00000
+ 225 -13.23251 1.00000 -13.23251 1.00000
+ 226 -13.21925 1.00000 -13.21925 1.00000
+ 227 -13.21100 1.00000 -13.21100 1.00000
+ 228 -13.20302 1.00000 -13.20302 1.00000
+ 229 -13.19033 1.00000 -13.19033 1.00000
+ 230 -13.18460 1.00000 -13.18460 1.00000
+ 231 -13.16884 1.00000 -13.16884 1.00000
+ 232 -13.15602 1.00000 -13.15602 1.00000
+ 233 -13.14372 1.00000 -13.14372 1.00000
+ 234 -13.12999 1.00000 -13.12999 1.00000
+ 235 -13.11746 1.00000 -13.11746 1.00000
+ 236 -13.10849 1.00000 -13.10849 1.00000
+ 237 -13.10585 1.00000 -13.10585 1.00000
+ 238 -13.10320 1.00000 -13.10320 1.00000
+ 239 -13.06675 1.00000 -13.06675 1.00000
+ 240 -13.05285 1.00000 -13.05285 1.00000
+ 241 -13.04016 1.00000 -13.04016 1.00000
+ 242 -13.00481 1.00000 -13.00481 1.00000
+ 243 0.43690 1.00000 0.43690 1.00000
+ 244 0.45119 1.00000 0.45119 1.00000
+ 245 0.45138 1.00000 0.45138 1.00000
+ 246 0.53339 1.00000 0.53339 1.00000
+ 247 0.93399 1.00000 0.93399 1.00000
+ 248 0.93831 1.00000 0.93831 1.00000
+ 249 0.94083 1.00000 0.94083 1.00000
+ 250 0.95656 1.00000 0.95656 1.00000
+ 251 1.24820 1.00000 1.24820 1.00000
+ 252 1.27623 1.00000 1.27623 1.00000
+ 253 1.37531 1.00000 1.37531 1.00000
+ 254 1.41744 1.00000 1.41744 1.00000
+ 255 1.42108 1.00000 1.42108 1.00000
+ 256 1.49226 1.00000 1.49226 1.00000
+ 257 1.50317 1.00000 1.50317 1.00000
+ 258 1.51220 1.00000 1.51220 1.00000
+ 259 1.53936 1.00000 1.53936 1.00000
+ 260 1.58876 1.00000 1.58876 1.00000
+ 261 1.60285 1.00000 1.60285 1.00000
+ 262 1.60653 1.00000 1.60653 1.00000
+ 263 1.63141 1.00000 1.63141 1.00000
+ 264 1.65774 1.00000 1.65774 1.00000
+ 265 1.65790 1.00000 1.65790 1.00000
+ 266 1.66025 1.00000 1.66025 1.00000
+ 267 1.68838 1.00000 1.68838 1.00000
+ 268 1.70133 1.00000 1.70133 1.00000
+ 269 1.74097 1.00000 1.74097 1.00000
+ 270 1.77268 1.00000 1.77268 1.00000
+ 271 1.80829 1.00000 1.80829 1.00000
+ 272 1.84726 1.00000 1.84726 1.00000
+ 273 1.85681 1.00000 1.85681 1.00000
+ 274 1.87499 1.00000 1.87499 1.00000
+ 275 1.88697 1.00000 1.88697 1.00000
+ 276 1.99609 1.00000 1.99609 1.00000
+ 277 2.08095 1.00000 2.08095 1.00000
+ 278 2.10589 1.00000 2.10589 1.00000
+ 279 2.15019 1.00000 2.15019 1.00000
+ 280 2.19265 1.00000 2.19265 1.00000
+ 281 2.20014 1.00000 2.20014 1.00000
+ 282 2.26546 1.00000 2.26546 1.00000
+ 283 2.30660 1.00000 2.30660 1.00000
+ 284 2.39966 1.00000 2.39966 1.00000
+ 285 2.44113 1.00000 2.44113 1.00000
+ 286 2.49239 1.00000 2.49239 1.00000
+ 287 2.50899 1.00000 2.50899 1.00000
+ 288 2.51850 1.00000 2.51850 1.00000
+ 289 2.56200 1.00000 2.56200 1.00000
+ 290 2.57322 1.00000 2.57322 1.00000
+ 291 2.60652 1.00000 2.60652 1.00000
+ 292 2.69621 1.00000 2.69621 1.00000
+ 293 2.71928 1.00000 2.71928 1.00000
+ 294 2.74099 1.00000 2.74099 1.00000
+ 295 2.80647 1.00000 2.80647 1.00000
+ 296 2.82839 1.00000 2.82839 1.00000
+ 297 2.86886 1.00000 2.86886 1.00000
+ 298 2.89075 1.00000 2.89075 1.00000
+ 299 2.98814 1.00000 2.98814 1.00000
+ 300 3.03360 1.00000 3.03360 1.00000
+ 301 3.04916 1.00000 3.04916 1.00000
+ 302 3.17493 1.00000 3.17493 1.00000
+ 303 3.25219 1.00000 3.25219 1.00000
+ 304 3.26199 1.00000 3.26199 1.00000
+ 305 3.38391 1.00000 3.38391 1.00000
+ 306 3.39146 1.00000 3.39146 1.00000
+ 307 3.44913 1.00000 3.44913 1.00000
+ 308 3.45012 1.00000 3.45012 1.00000
+ 309 3.51355 1.00000 3.51355 1.00000
+ 310 3.61735 1.00000 3.61735 1.00000
+ 311 3.64235 1.00000 3.64235 1.00000
+ 312 3.67516 1.00000 3.67516 1.00000
+ 313 3.75098 1.00000 3.75098 1.00000
+ 314 4.01242 1.00000 4.01242 1.00000
+ 315 4.04616 1.00000 4.04616 1.00000
+ 316 4.07061 1.00000 4.07061 1.00000
+ 317 4.12351 1.00000 4.12351 1.00000
+ 318 4.13104 1.00000 4.13104 1.00000
+ 319 4.14082 1.00000 4.14082 1.00000
+ 320 4.15442 1.00000 4.15442 1.00000
+ 321 4.15642 1.00000 4.15642 1.00000
+ 322 4.17912 1.00000 4.17912 1.00000
+ 323 4.19828 1.00000 4.19828 1.00000
+ 324 4.22360 1.00000 4.22360 1.00000
+ 325 4.23410 1.00000 4.23410 1.00000
+ 326 4.23808 1.00000 4.23808 1.00000
+ 327 4.27112 1.00000 4.27112 1.00000
+ 328 4.32928 1.00000 4.32928 1.00000
+ 329 4.34866 1.00000 4.34866 1.00000
+ 330 4.36016 1.00000 4.36016 1.00000
+ 331 4.36887 1.00000 4.36887 1.00000
+ 332 4.39691 1.00000 4.39691 1.00000
+ 333 4.40754 1.00000 4.40754 1.00000
+ 334 4.41276 1.00000 4.41276 1.00000
+ 335 4.41380 1.00000 4.41380 1.00000
+ 336 4.42808 1.00000 4.42808 1.00000
+ 337 4.44961 1.00000 4.44961 1.00000
+ 338 4.45168 1.00000 4.45168 1.00000
+ 339 4.46773 1.00000 4.46773 1.00000
+ 340 4.47518 1.00000 4.47518 1.00000
+ 341 4.49797 1.00000 4.49797 1.00000
+ 342 4.50735 1.00000 4.50735 1.00000
+ 343 4.52875 1.00000 4.52875 1.00000
+ 344 4.54847 1.00000 4.54847 1.00000
+ 345 4.56666 1.00000 4.56666 1.00000
+ 346 4.57615 1.00000 4.57615 1.00000
+ 347 4.59002 1.00000 4.59002 1.00000
+ 348 4.63865 1.00000 4.63865 1.00000
+ 349 4.65764 1.00000 4.65764 1.00000
+ 350 4.66570 1.00000 4.66570 1.00000
+ 351 4.69022 1.00000 4.69022 1.00000
+ 352 4.69626 1.00000 4.69626 1.00000
+ 353 4.73599 1.00000 4.73599 1.00000
+ 354 4.73738 1.00000 4.73738 1.00000
+ 355 4.75874 1.00000 4.75874 1.00000
+ 356 4.76507 1.00000 4.76507 1.00000
+ 357 4.77337 1.00000 4.77337 1.00000
+ 358 4.78292 1.00000 4.78292 1.00000
+ 359 4.81071 1.00000 4.81071 1.00000
+ 360 4.82392 1.00000 4.82392 1.00000
+ 361 4.84916 1.00000 4.84916 1.00000
+ 362 4.85540 1.00000 4.85540 1.00000
+ 363 4.91920 1.00000 4.91920 1.00000
+ 364 4.98624 1.00000 4.98624 1.00000
+ 365 4.98856 1.00000 4.98856 1.00000
+ 366 4.99306 1.00000 4.99306 1.00000
+ 367 4.99883 1.00000 4.99883 1.00000
+ 368 5.01104 1.00000 5.01104 1.00000
+ 369 5.01170 1.00000 5.01170 1.00000
+ 370 5.07255 1.00000 5.07255 1.00000
+ 371 5.07815 1.00000 5.07815 1.00000
+ 372 5.11808 1.00000 5.11808 1.00000
+ 373 5.19148 1.00000 5.19148 1.00000
+ 374 5.19706 1.00000 5.19706 1.00000
+ 375 5.22920 1.00000 5.22920 1.00000
+ 376 5.23503 1.00000 5.23503 1.00000
+ 377 5.28988 1.00000 5.28988 1.00000
+ 378 5.29485 1.00000 5.29485 1.00000
+ 379 5.34650 1.00000 5.34650 1.00000
+ 380 5.43197 1.00000 5.43197 1.00000
+ 381 5.44467 1.00000 5.44467 1.00000
+ 382 5.44807 1.00000 5.44807 1.00000
+ 383 5.46889 1.00000 5.46889 1.00000
+ 384 6.97527 0.99999 6.97527 0.99999
+ 385 9.39572 0.00001 9.39572 0.00001
+ 386 10.41001 0.00000 10.41001 0.00000
+ 387 10.48832 0.00000 10.48832 0.00000
+ 388 10.60692 0.00000 10.60692 0.00000
+ 389 11.82083 0.00000 11.82083 0.00000
+ 390 12.04724 0.00000 12.04724 0.00000
+ 391 12.32206 0.00000 12.32206 0.00000
+ 392 12.43379 0.00000 12.43379 0.00000
+ 393 12.44724 0.00000 12.44724 0.00000
+ 394 12.54846 0.00000 12.54846 0.00000
+ 395 12.63685 0.00000 12.63685 0.00000
+ 396 12.68418 0.00000 12.68418 0.00000
+ 397 12.68913 0.00000 12.68913 0.00000
+ 398 12.87171 0.00000 12.87171 0.00000
+ 399 13.01601 0.00000 13.01601 0.00000
+ 400 13.05867 0.00000 13.05867 0.00000
+ 401 13.27290 0.00000 13.27290 0.00000
+ 402 13.27564 0.00000 13.27564 0.00000
+ 403 13.52561 0.00000 13.52561 0.00000
+ 404 13.73257 0.00000 13.73257 0.00000
+ 405 13.76992 0.00000 13.76992 0.00000
+ 406 13.99728 0.00000 13.99728 0.00000
+ 407 14.03725 0.00000 14.03725 0.00000
+ 408 14.05373 0.00000 14.05373 0.00000
+ 409 14.08030 0.00000 14.08030 0.00000
+ 410 14.12105 0.00000 14.12105 0.00000
+ 411 14.13324 0.00000 14.13324 0.00000
+ 412 14.17756 0.00000 14.17756 0.00000
+ 413 14.40013 0.00000 14.40013 0.00000
+ 414 14.48477 0.00000 14.48477 0.00000
+ 415 14.53721 0.00000 14.53721 0.00000
+ 416 14.73051 0.00000 14.73051 0.00000
+ 417 14.74103 0.00000 14.74103 0.00000
+ 418 14.84186 0.00000 14.84186 0.00000
+ 419 14.89925 0.00000 14.89925 0.00000
+ 420 14.93516 0.00000 14.93516 0.00000
+ 421 15.01463 0.00000 15.01463 0.00000
+ 422 15.03726 0.00000 15.03726 0.00000
+ 423 15.15709 0.00000 15.15709 0.00000
+ 424 15.28155 0.00000 15.28155 0.00000
+ 425 15.30467 0.00000 15.30467 0.00000
+ 426 15.40783 0.00000 15.40783 0.00000
+ 427 15.45276 0.00000 15.45276 0.00000
+ 428 15.46823 0.00000 15.46823 0.00000
+ 429 15.48898 0.00000 15.48898 0.00000
+ 430 15.52508 0.00000 15.52508 0.00000
+ 431 15.56914 0.00000 15.56914 0.00000
+ 432 15.67414 0.00000 15.67414 0.00000
+ 433 15.69929 0.00000 15.69929 0.00000
+ 434 15.76021 0.00000 15.76021 0.00000
+ 435 15.88746 0.00000 15.88746 0.00000
+ 436 15.90540 0.00000 15.90540 0.00000
+ 437 15.98216 0.00000 15.98216 0.00000
+ 438 16.27845 0.00000 16.27845 0.00000
+ 439 16.32483 0.00000 16.32483 0.00000
+ 440 16.35134 0.00000 16.35134 0.00000
+ 441 16.37614 0.00000 16.37614 0.00000
+ 442 16.39001 0.00000 16.39001 0.00000
+ 443 16.47964 0.00000 16.47964 0.00000
+ 444 16.49028 0.00000 16.49028 0.00000
+ 445 16.50752 0.00000 16.50752 0.00000
+ 446 16.55070 0.00000 16.55070 0.00000
+ 447 16.59682 0.00000 16.59682 0.00000
+ 448 16.63516 0.00000 16.63516 0.00000
+ 449 16.72421 0.00000 16.72421 0.00000
+ 450 16.72897 0.00000 16.72897 0.00000
+ 451 16.79029 0.00000 16.79029 0.00000
+ 452 16.89290 0.00000 16.89290 0.00000
+ 453 16.98486 0.00000 16.98486 0.00000
+ 454 17.01787 0.00000 17.01787 0.00000
+ 455 17.02371 0.00000 17.02371 0.00000
+ 456 17.08927 0.00000 17.08927 0.00000
+ 457 17.11986 0.00000 17.11986 0.00000
+ 458 17.15535 0.00000 17.15535 0.00000
+ 459 17.16014 0.00000 17.16014 0.00000
+ 460 17.16975 0.00000 17.16987 0.00000
+ 461 17.18539 0.00000 17.18539 0.00000
+ 462 17.26830 0.00000 17.26830 0.00000
+ 463 17.30431 0.00000 17.30431 0.00000
+ 464 17.35195 0.00000 17.35195 0.00000
+ 465 17.48846 0.00000 17.48846 0.00000
+
+Fermi level: 8.18549
+
+Gap: 2.420 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01538 -0.01072 0.03645
+ 1 Mg 0.00173 -0.00355 0.00193
+ 2 Mg 0.02496 -0.02107 -0.02571
+ 3 Mg 0.00169 0.01475 -0.01398
+ 4 Mg -0.00173 0.00355 -0.00193
+ 5 Mg 0.00406 -0.00560 -0.01145
+ 6 Mg -0.01538 0.01072 -0.03645
+ 7 Mg 0.03825 -0.00618 -0.01372
+ 8 Mg 0.01009 0.00799 0.00364
+ 9 Mg -0.00169 -0.01475 0.01398
+ 10 Mg 0.00489 -0.01684 -0.02801
+ 11 Mg -0.02496 0.02107 0.02571
+ 12 Mg 0.01327 0.02117 -0.01570
+ 13 Mg 0.02137 0.02128 0.01351
+ 14 Mg 0.01532 -0.05875 0.00976
+ 15 Mg -0.03615 -0.01996 -0.04947
+ 16 Mg 0.02892 0.01753 -0.02336
+ 17 Mg -0.02521 0.00906 -0.03102
+ 18 Mg -0.00369 0.01603 -0.00178
+ 19 Mg 0.01783 0.01686 0.05958
+ 20 Mg -0.00411 0.01555 -0.00268
+ 21 Mg 0.03674 0.01450 -0.01756
+ 22 Mg 0.02500 -0.01470 -0.00543
+ 23 Mg 0.02843 0.03010 -0.00377
+ 24 Mg -0.01992 0.04473 -0.02239
+ 25 Mg 0.03658 -0.00211 -0.02292
+ 26 Mg -0.00163 0.00357 -0.00198
+ 27 Mg -0.01783 -0.01686 -0.05958
+ 28 Mg 0.00369 -0.01603 0.00178
+ 29 Mg -0.02892 -0.01753 0.02336
+ 30 Mg 0.03615 0.01996 0.04947
+ 31 Mg -0.01532 0.05875 -0.00975
+ 32 Mg 0.01616 -0.01173 0.00413
+ 33 Mg -0.03659 0.00211 0.02292
+ 34 Mg 0.01992 -0.04474 0.02240
+ 35 Mg -0.02500 0.01471 0.00543
+ 36 Mg -0.03674 -0.01450 0.01756
+ 37 Mg 0.00411 -0.01556 0.00268
+ 38 Mg -0.01009 -0.00799 -0.00364
+ 39 Mg -0.03825 0.00618 0.01372
+ 40 Mg 0.00163 -0.00357 0.00198
+ 41 Mg -0.00406 0.00560 0.01145
+ 42 Mg -0.02137 -0.02128 -0.01351
+ 43 Mg -0.01327 -0.02117 0.01570
+ 44 Mg -0.01616 0.01173 -0.00413
+ 45 Mg -0.00489 0.01684 0.02801
+ 46 Mg 0.02521 -0.00906 0.03102
+ 47 Mg -0.02843 -0.03009 0.00377
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O 0.05246 0.00582 0.00814
+ 50 O 0.00815 0.02355 0.01126
+ 51 O 0.02546 0.01512 0.01799
+ 52 O 0.01537 0.00085 0.01651
+ 53 O 0.03349 0.00566 -0.01849
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O -0.00901 -0.03330 0.01140
+ 56 O -0.01537 -0.00084 -0.01651
+ 57 O -0.01655 0.00948 0.01748
+ 58 O 0.04125 0.00697 -0.02277
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O -0.02240 0.02800 0.00593
+ 61 O -0.00815 -0.02356 -0.01126
+ 62 O -0.02035 -0.01572 0.00289
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.05245 -0.00582 -0.00814
+ 65 O -0.03482 -0.00588 0.01922
+ 66 O 0.02239 -0.02800 -0.00593
+ 67 O -0.00860 -0.01056 -0.01881
+ 68 O -0.02814 0.01931 0.01396
+ 69 O -0.02545 -0.01512 -0.01800
+ 70 O -0.01041 -0.00176 0.00575
+ 71 O 0.00901 0.03331 -0.01141
+ 72 O -0.02634 -0.00441 -0.04907
+ 73 O -0.02073 -0.02757 0.01302
+ 74 O -0.03349 -0.00566 0.01849
+ 75 O 0.02096 0.00659 -0.04867
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.00578 0.00078 -0.02181
+ 78 O 0.02073 0.02757 -0.01302
+ 79 O 0.02635 0.00441 0.04907
+ 80 O -0.04125 -0.00697 0.02277
+ 81 O 0.00166 -0.01054 -0.03296
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.00072 -0.02206 -0.01616
+ 84 O 0.02814 -0.01931 -0.01395
+ 85 O 0.00860 0.01055 0.01881
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O 0.03482 0.00589 -0.01922
+ 88 O -0.00072 0.02205 0.01616
+ 89 O 0.02035 0.01572 -0.00289
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O 0.01041 0.00176 -0.00575
+ 92 O 0.00578 -0.00078 0.02181
+ 93 O 0.01656 -0.00948 -0.01748
+ 94 O -0.02096 -0.00659 0.04867
+ 95 O -0.00166 0.01054 0.03296
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.275925 0.131790 7.774024 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.567042 -2.172255 7.105463 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182999 5.254361 7.784136 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.413721 2.913818 7.061512 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.848317 0.138632 7.838554 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.658796 0.586029 6.336312 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.557200 -2.165413 7.169993 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.001720 -1.725914 5.716786 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.490327 -1.287359 4.256453 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023729 5.220674 7.882505 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.607743 5.658278 6.444451 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.745548 2.880132 7.159882 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.829094 3.351950 5.674647 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.825328 3.770152 4.273585 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469480 0.528484 6.446507 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.895346 0.967256 4.993506 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.734957 1.432362 3.544182 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.207751 -1.717388 5.706750 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.582935 -1.322924 4.273725 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004648 -0.816701 2.817013 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.575739 5.672942 6.402727 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.120606 6.222932 5.271493 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.545002 6.536357 3.541436 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325924 3.316295 5.735379 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.862197 3.522687 4.451823 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.128987 4.024482 2.771754 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.031631 1.014772 4.977093 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442099 1.397736 3.587565 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.854515 1.903959 2.130854 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.172408 -0.851326 2.860397 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.542104 -0.386221 1.411072 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032029 0.052552 -0.041928 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.215517 6.106268 4.990167 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.847712 6.724669 3.632825 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.143472 7.226465 1.952755 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.263727 4.212794 2.863143 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.839332 4.526219 1.133086 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.857013 5.076209 0.001852 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.927778 1.868394 2.148126 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.439171 2.306949 0.687793 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.718171 -0.433737 1.427486 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.096247 -0.004994 0.068267 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.205749 6.979000 2.130994 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.547819 7.397201 0.729932 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.815560 4.642883 1.414412 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.326468 5.090873 -0.039872 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.542052 2.298423 0.697829 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705153 7.432856 0.669200 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305688 -0.201848 4.638844 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.476615 7.766388 3.930373 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.403021 4.941813 4.632948 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.082266 2.610570 3.943965 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.793937 -0.134200 4.589411 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.813772 7.674244 3.883795 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.948810 8.138581 2.460614 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.250708 8.529121 1.121573 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.618016 4.955823 4.569933 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.041527 2.653857 3.895930 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.554462 2.982763 2.474206 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.077855 3.506328 1.081976 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.868237 0.782883 1.765735 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.811929 1.151426 0.390574 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.677198 8.095294 2.508649 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.943132 8.716281 0.960396 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.680822 6.396071 8.154168 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.684296 5.807338 1.771631 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015551 6.246130 0.355803 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.532497 3.074908 2.520784 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.005055 3.508780 1.083496 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.584719 1.297360 8.230353 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.231387 0.715235 1.815168 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.697789 1.216621 0.349154 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016811 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.500330 6.372354 8.229088 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290182 6.837133 6.713665 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.713671 7.240372 5.321083 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.336741 5.793329 1.834647 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.836769 6.233476 0.379871 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484662 1.285841 8.016330 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.194079 1.738422 6.789849 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.661857 2.032871 5.444184 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.374478 -0.570391 6.014005 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.952788 6.848652 6.927688 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.359130 7.242823 5.322603 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296826 4.503021 6.048776 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.062880 1.762139 6.714930 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.531983 2.220031 5.283006 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.739662 -0.635586 6.055425 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.881957 4.515676 6.024708 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:35:15 60.136284 -4.14 -0.0000
+iter: 2 18:35:19 60.136196 -5.17 -3.93 -0.0000
+iter: 3 18:35:24 60.136142c -6.16 -3.92 -0.0000
+iter: 4 18:35:28 60.136313c -5.84 -3.87 -0.0000
+iter: 5 18:35:33 60.136318c -7.10 -4.50c -0.0000
+iter: 6 18:35:37 60.136324c -6.99 -4.56c -0.0000
+iter: 7 18:35:42 60.136322c -7.55c -4.85c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.477038, -7.036212, -3.018508) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.880395
+Potential: +1790.888621
+External: +0.000000
+XC: -495.861807
+Entropy (-ST): -0.000029
+Local: +9.989917
+SIC: +0.000000
+--------------------------
+Free energy: +60.136307
+Extrapolated: +60.136322
+
+Spin contamination: 0.000003 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.93171 1.00000 -68.93171 1.00000
+ 1 -67.21103 1.00000 -67.21103 1.00000
+ 2 -67.21086 1.00000 -67.21086 1.00000
+ 3 -67.21058 1.00000 -67.21058 1.00000
+ 4 -67.20994 1.00000 -67.20994 1.00000
+ 5 -67.18040 1.00000 -67.18040 1.00000
+ 6 -67.18020 1.00000 -67.18020 1.00000
+ 7 -66.79485 1.00000 -66.79485 1.00000
+ 8 -66.79399 1.00000 -66.79399 1.00000
+ 9 -66.79351 1.00000 -66.79351 1.00000
+ 10 -66.79321 1.00000 -66.79321 1.00000
+ 11 -66.73320 1.00000 -66.73320 1.00000
+ 12 -66.73273 1.00000 -66.73273 1.00000
+ 13 -66.73224 1.00000 -66.73224 1.00000
+ 14 -66.73217 1.00000 -66.73217 1.00000
+ 15 -66.71825 1.00000 -66.71825 1.00000
+ 16 -66.71720 1.00000 -66.71720 1.00000
+ 17 -66.71631 1.00000 -66.71631 1.00000
+ 18 -66.71560 1.00000 -66.71560 1.00000
+ 19 -66.71362 1.00000 -66.71362 1.00000
+ 20 -66.71316 1.00000 -66.71316 1.00000
+ 21 -66.71117 1.00000 -66.71117 1.00000
+ 22 -66.71092 1.00000 -66.71092 1.00000
+ 23 -66.70281 1.00000 -66.70281 1.00000
+ 24 -66.70230 1.00000 -66.70230 1.00000
+ 25 -66.70183 1.00000 -66.70183 1.00000
+ 26 -66.70181 1.00000 -66.70181 1.00000
+ 27 -66.66953 1.00000 -66.66953 1.00000
+ 28 -66.66928 1.00000 -66.66928 1.00000
+ 29 -66.66868 1.00000 -66.66868 1.00000
+ 30 -66.66867 1.00000 -66.66867 1.00000
+ 31 -66.66119 1.00000 -66.66119 1.00000
+ 32 -66.65963 1.00000 -66.65963 1.00000
+ 33 -66.65948 1.00000 -66.65948 1.00000
+ 34 -66.65826 1.00000 -66.65826 1.00000
+ 35 -66.58786 1.00000 -66.58786 1.00000
+ 36 -66.58738 1.00000 -66.58738 1.00000
+ 37 -66.58704 1.00000 -66.58704 1.00000
+ 38 -66.58697 1.00000 -66.58697 1.00000
+ 39 -66.54810 1.00000 -66.54810 1.00000
+ 40 -66.54788 1.00000 -66.54788 1.00000
+ 41 -66.49862 1.00000 -66.49862 1.00000
+ 42 -66.49834 1.00000 -66.49834 1.00000
+ 43 -66.47050 1.00000 -66.47050 1.00000
+ 44 -66.46980 1.00000 -66.46980 1.00000
+ 45 -66.46819 1.00000 -66.46819 1.00000
+ 46 -66.46807 1.00000 -66.46807 1.00000
+ 47 -66.46710 1.00000 -66.46710 1.00000
+ 48 -66.46704 1.00000 -66.46704 1.00000
+ 49 -35.68218 1.00000 -35.68218 1.00000
+ 50 -35.67681 1.00000 -35.67681 1.00000
+ 51 -35.67480 1.00000 -35.67480 1.00000
+ 52 -34.01069 1.00000 -34.01069 1.00000
+ 53 -34.00739 1.00000 -34.00739 1.00000
+ 54 -34.00393 1.00000 -34.00393 1.00000
+ 55 -34.00343 1.00000 -34.00343 1.00000
+ 56 -33.98137 1.00000 -33.98137 1.00000
+ 57 -33.97639 1.00000 -33.97639 1.00000
+ 58 -33.92321 1.00000 -33.92321 1.00000
+ 59 -33.92296 1.00000 -33.92296 1.00000
+ 60 -33.92252 1.00000 -33.92252 1.00000
+ 61 -33.92199 1.00000 -33.92199 1.00000
+ 62 -33.92017 1.00000 -33.92017 1.00000
+ 63 -33.91623 1.00000 -33.91623 1.00000
+ 64 -33.91619 1.00000 -33.91619 1.00000
+ 65 -33.91257 1.00000 -33.91257 1.00000
+ 66 -33.89215 1.00000 -33.89215 1.00000
+ 67 -33.89175 1.00000 -33.89175 1.00000
+ 68 -33.88411 1.00000 -33.88411 1.00000
+ 69 -33.88407 1.00000 -33.88407 1.00000
+ 70 -33.55862 1.00000 -33.55862 1.00000
+ 71 -33.55424 1.00000 -33.55424 1.00000
+ 72 -33.55253 1.00000 -33.55253 1.00000
+ 73 -33.54988 1.00000 -33.54988 1.00000
+ 74 -33.54759 1.00000 -33.54759 1.00000
+ 75 -33.54294 1.00000 -33.54294 1.00000
+ 76 -33.52899 1.00000 -33.52899 1.00000
+ 77 -33.52839 1.00000 -33.52839 1.00000
+ 78 -33.52794 1.00000 -33.52794 1.00000
+ 79 -33.51966 1.00000 -33.51966 1.00000
+ 80 -33.51963 1.00000 -33.51963 1.00000
+ 81 -33.51778 1.00000 -33.51778 1.00000
+ 82 -33.49999 1.00000 -33.49999 1.00000
+ 83 -33.49718 1.00000 -33.49718 1.00000
+ 84 -33.49259 1.00000 -33.49259 1.00000
+ 85 -33.49039 1.00000 -33.49039 1.00000
+ 86 -33.48984 1.00000 -33.48984 1.00000
+ 87 -33.48312 1.00000 -33.48312 1.00000
+ 88 -33.48141 1.00000 -33.48141 1.00000
+ 89 -33.48047 1.00000 -33.48047 1.00000
+ 90 -33.47965 1.00000 -33.47965 1.00000
+ 91 -33.47917 1.00000 -33.47917 1.00000
+ 92 -33.47340 1.00000 -33.47340 1.00000
+ 93 -33.47264 1.00000 -33.47264 1.00000
+ 94 -33.47259 1.00000 -33.47259 1.00000
+ 95 -33.47053 1.00000 -33.47053 1.00000
+ 96 -33.47033 1.00000 -33.47033 1.00000
+ 97 -33.46891 1.00000 -33.46891 1.00000
+ 98 -33.46831 1.00000 -33.46831 1.00000
+ 99 -33.46824 1.00000 -33.46824 1.00000
+ 100 -33.46388 1.00000 -33.46388 1.00000
+ 101 -33.46194 1.00000 -33.46194 1.00000
+ 102 -33.45850 1.00000 -33.45850 1.00000
+ 103 -33.45654 1.00000 -33.45654 1.00000
+ 104 -33.45637 1.00000 -33.45637 1.00000
+ 105 -33.45315 1.00000 -33.45315 1.00000
+ 106 -33.45285 1.00000 -33.45285 1.00000
+ 107 -33.45275 1.00000 -33.45275 1.00000
+ 108 -33.44992 1.00000 -33.44992 1.00000
+ 109 -33.44928 1.00000 -33.44928 1.00000
+ 110 -33.44924 1.00000 -33.44924 1.00000
+ 111 -33.44819 1.00000 -33.44819 1.00000
+ 112 -33.44603 1.00000 -33.44603 1.00000
+ 113 -33.44453 1.00000 -33.44453 1.00000
+ 114 -33.44432 1.00000 -33.44432 1.00000
+ 115 -33.44127 1.00000 -33.44127 1.00000
+ 116 -33.44030 1.00000 -33.44030 1.00000
+ 117 -33.43963 1.00000 -33.43963 1.00000
+ 118 -33.43782 1.00000 -33.43782 1.00000
+ 119 -33.43729 1.00000 -33.43729 1.00000
+ 120 -33.43692 1.00000 -33.43692 1.00000
+ 121 -33.43631 1.00000 -33.43631 1.00000
+ 122 -33.43408 1.00000 -33.43408 1.00000
+ 123 -33.43018 1.00000 -33.43018 1.00000
+ 124 -33.42971 1.00000 -33.42971 1.00000
+ 125 -33.42949 1.00000 -33.42949 1.00000
+ 126 -33.42783 1.00000 -33.42783 1.00000
+ 127 -33.42382 1.00000 -33.42382 1.00000
+ 128 -33.42231 1.00000 -33.42231 1.00000
+ 129 -33.42068 1.00000 -33.42068 1.00000
+ 130 -33.41740 1.00000 -33.41740 1.00000
+ 131 -33.41552 1.00000 -33.41552 1.00000
+ 132 -33.41271 1.00000 -33.41271 1.00000
+ 133 -33.40745 1.00000 -33.40745 1.00000
+ 134 -33.40687 1.00000 -33.40687 1.00000
+ 135 -33.40469 1.00000 -33.40469 1.00000
+ 136 -33.40133 1.00000 -33.40133 1.00000
+ 137 -33.40118 1.00000 -33.40118 1.00000
+ 138 -33.40016 1.00000 -33.40016 1.00000
+ 139 -33.40013 1.00000 -33.40013 1.00000
+ 140 -33.39994 1.00000 -33.39994 1.00000
+ 141 -33.39885 1.00000 -33.39885 1.00000
+ 142 -33.39522 1.00000 -33.39522 1.00000
+ 143 -33.39493 1.00000 -33.39493 1.00000
+ 144 -33.39381 1.00000 -33.39381 1.00000
+ 145 -33.39190 1.00000 -33.39190 1.00000
+ 146 -33.39147 1.00000 -33.39147 1.00000
+ 147 -33.38910 1.00000 -33.38910 1.00000
+ 148 -33.38488 1.00000 -33.38488 1.00000
+ 149 -33.38488 1.00000 -33.38488 1.00000
+ 150 -33.38192 1.00000 -33.38192 1.00000
+ 151 -33.38035 1.00000 -33.38035 1.00000
+ 152 -33.36670 1.00000 -33.36670 1.00000
+ 153 -33.36134 1.00000 -33.36134 1.00000
+ 154 -33.32608 1.00000 -33.32608 1.00000
+ 155 -33.32559 1.00000 -33.32559 1.00000
+ 156 -33.32528 1.00000 -33.32528 1.00000
+ 157 -33.32464 1.00000 -33.32464 1.00000
+ 158 -33.32209 1.00000 -33.32209 1.00000
+ 159 -33.32127 1.00000 -33.32127 1.00000
+ 160 -33.32097 1.00000 -33.32097 1.00000
+ 161 -33.32096 1.00000 -33.32096 1.00000
+ 162 -33.31955 1.00000 -33.31955 1.00000
+ 163 -33.31917 1.00000 -33.31917 1.00000
+ 164 -33.31892 1.00000 -33.31892 1.00000
+ 165 -33.31844 1.00000 -33.31844 1.00000
+ 166 -33.28615 1.00000 -33.28615 1.00000
+ 167 -33.28564 1.00000 -33.28564 1.00000
+ 168 -33.28450 1.00000 -33.28450 1.00000
+ 169 -33.28321 1.00000 -33.28321 1.00000
+ 170 -33.28157 1.00000 -33.28157 1.00000
+ 171 -33.28117 1.00000 -33.28117 1.00000
+ 172 -33.23905 1.00000 -33.23905 1.00000
+ 173 -33.23860 1.00000 -33.23860 1.00000
+ 174 -33.23681 1.00000 -33.23681 1.00000
+ 175 -33.23632 1.00000 -33.23632 1.00000
+ 176 -33.23164 1.00000 -33.23164 1.00000
+ 177 -33.22996 1.00000 -33.22996 1.00000
+ 178 -33.22061 1.00000 -33.22061 1.00000
+ 179 -33.21869 1.00000 -33.21869 1.00000
+ 180 -33.20989 1.00000 -33.20989 1.00000
+ 181 -33.20977 1.00000 -33.20977 1.00000
+ 182 -33.20843 1.00000 -33.20843 1.00000
+ 183 -33.20803 1.00000 -33.20803 1.00000
+ 184 -33.20752 1.00000 -33.20752 1.00000
+ 185 -33.20726 1.00000 -33.20726 1.00000
+ 186 -33.20111 1.00000 -33.20111 1.00000
+ 187 -33.20060 1.00000 -33.20060 1.00000
+ 188 -33.19924 1.00000 -33.19924 1.00000
+ 189 -33.19895 1.00000 -33.19895 1.00000
+ 190 -33.19815 1.00000 -33.19815 1.00000
+ 191 -33.19711 1.00000 -33.19711 1.00000
+ 192 -33.19475 1.00000 -33.19475 1.00000
+ 193 -33.19439 1.00000 -33.19439 1.00000
+ 194 -33.19044 1.00000 -33.19044 1.00000
+ 195 -33.19031 1.00000 -33.19031 1.00000
+ 196 -14.35315 1.00000 -14.35315 1.00000
+ 197 -13.93477 1.00000 -13.93477 1.00000
+ 198 -13.87301 1.00000 -13.87301 1.00000
+ 199 -13.86601 1.00000 -13.86601 1.00000
+ 200 -13.84639 1.00000 -13.84639 1.00000
+ 201 -13.84132 1.00000 -13.84132 1.00000
+ 202 -13.82196 1.00000 -13.82196 1.00000
+ 203 -13.74972 1.00000 -13.74972 1.00000
+ 204 -13.73776 1.00000 -13.73776 1.00000
+ 205 -13.72102 1.00000 -13.72102 1.00000
+ 206 -13.68689 1.00000 -13.68689 1.00000
+ 207 -13.67227 1.00000 -13.67227 1.00000
+ 208 -13.59530 1.00000 -13.59530 1.00000
+ 209 -13.57718 1.00000 -13.57718 1.00000
+ 210 -13.53607 1.00000 -13.53607 1.00000
+ 211 -13.52397 1.00000 -13.52397 1.00000
+ 212 -13.49742 1.00000 -13.49742 1.00000
+ 213 -13.44845 1.00000 -13.44845 1.00000
+ 214 -13.40624 1.00000 -13.40624 1.00000
+ 215 -13.36097 1.00000 -13.36097 1.00000
+ 216 -13.35617 1.00000 -13.35617 1.00000
+ 217 -13.34152 1.00000 -13.34152 1.00000
+ 218 -13.33165 1.00000 -13.33165 1.00000
+ 219 -13.32633 1.00000 -13.32633 1.00000
+ 220 -13.30846 1.00000 -13.30846 1.00000
+ 221 -13.30336 1.00000 -13.30336 1.00000
+ 222 -13.28407 1.00000 -13.28407 1.00000
+ 223 -13.27477 1.00000 -13.27477 1.00000
+ 224 -13.24125 1.00000 -13.24125 1.00000
+ 225 -13.23547 1.00000 -13.23547 1.00000
+ 226 -13.21986 1.00000 -13.21986 1.00000
+ 227 -13.21043 1.00000 -13.21043 1.00000
+ 228 -13.20178 1.00000 -13.20178 1.00000
+ 229 -13.18970 1.00000 -13.18970 1.00000
+ 230 -13.18640 1.00000 -13.18640 1.00000
+ 231 -13.16948 1.00000 -13.16948 1.00000
+ 232 -13.15528 1.00000 -13.15528 1.00000
+ 233 -13.14440 1.00000 -13.14440 1.00000
+ 234 -13.13034 1.00000 -13.13034 1.00000
+ 235 -13.11807 1.00000 -13.11807 1.00000
+ 236 -13.10832 1.00000 -13.10832 1.00000
+ 237 -13.10640 1.00000 -13.10640 1.00000
+ 238 -13.10402 1.00000 -13.10402 1.00000
+ 239 -13.06514 1.00000 -13.06514 1.00000
+ 240 -13.04838 1.00000 -13.04838 1.00000
+ 241 -13.03562 1.00000 -13.03562 1.00000
+ 242 -12.99713 1.00000 -12.99713 1.00000
+ 243 0.43675 1.00000 0.43675 1.00000
+ 244 0.45184 1.00000 0.45184 1.00000
+ 245 0.45198 1.00000 0.45198 1.00000
+ 246 0.53363 1.00000 0.53363 1.00000
+ 247 0.93354 1.00000 0.93354 1.00000
+ 248 0.93901 1.00000 0.93901 1.00000
+ 249 0.94146 1.00000 0.94146 1.00000
+ 250 0.95722 1.00000 0.95722 1.00000
+ 251 1.25013 1.00000 1.25013 1.00000
+ 252 1.27864 1.00000 1.27864 1.00000
+ 253 1.37521 1.00000 1.37521 1.00000
+ 254 1.41480 1.00000 1.41480 1.00000
+ 255 1.41902 1.00000 1.41902 1.00000
+ 256 1.49137 1.00000 1.49137 1.00000
+ 257 1.50404 1.00000 1.50404 1.00000
+ 258 1.51328 1.00000 1.51328 1.00000
+ 259 1.54041 1.00000 1.54041 1.00000
+ 260 1.58947 1.00000 1.58947 1.00000
+ 261 1.59917 1.00000 1.59917 1.00000
+ 262 1.60765 1.00000 1.60765 1.00000
+ 263 1.63151 1.00000 1.63151 1.00000
+ 264 1.65692 1.00000 1.65692 1.00000
+ 265 1.65888 1.00000 1.65888 1.00000
+ 266 1.65949 1.00000 1.65949 1.00000
+ 267 1.68576 1.00000 1.68576 1.00000
+ 268 1.70293 1.00000 1.70293 1.00000
+ 269 1.74228 1.00000 1.74228 1.00000
+ 270 1.77316 1.00000 1.77316 1.00000
+ 271 1.80984 1.00000 1.80984 1.00000
+ 272 1.84849 1.00000 1.84849 1.00000
+ 273 1.85711 1.00000 1.85711 1.00000
+ 274 1.87602 1.00000 1.87602 1.00000
+ 275 1.88587 1.00000 1.88587 1.00000
+ 276 1.99718 1.00000 1.99718 1.00000
+ 277 2.08156 1.00000 2.08156 1.00000
+ 278 2.10724 1.00000 2.10724 1.00000
+ 279 2.15062 1.00000 2.15062 1.00000
+ 280 2.19075 1.00000 2.19075 1.00000
+ 281 2.20179 1.00000 2.20179 1.00000
+ 282 2.26565 1.00000 2.26565 1.00000
+ 283 2.30654 1.00000 2.30654 1.00000
+ 284 2.40013 1.00000 2.40013 1.00000
+ 285 2.44295 1.00000 2.44295 1.00000
+ 286 2.48960 1.00000 2.48960 1.00000
+ 287 2.51094 1.00000 2.51094 1.00000
+ 288 2.51875 1.00000 2.51875 1.00000
+ 289 2.56060 1.00000 2.56060 1.00000
+ 290 2.57374 1.00000 2.57374 1.00000
+ 291 2.60886 1.00000 2.60886 1.00000
+ 292 2.69402 1.00000 2.69402 1.00000
+ 293 2.72252 1.00000 2.72252 1.00000
+ 294 2.74011 1.00000 2.74011 1.00000
+ 295 2.80564 1.00000 2.80564 1.00000
+ 296 2.82914 1.00000 2.82914 1.00000
+ 297 2.86966 1.00000 2.86966 1.00000
+ 298 2.89141 1.00000 2.89141 1.00000
+ 299 2.98813 1.00000 2.98813 1.00000
+ 300 3.03465 1.00000 3.03465 1.00000
+ 301 3.04932 1.00000 3.04932 1.00000
+ 302 3.17491 1.00000 3.17491 1.00000
+ 303 3.25127 1.00000 3.25127 1.00000
+ 304 3.26413 1.00000 3.26413 1.00000
+ 305 3.38394 1.00000 3.38394 1.00000
+ 306 3.39244 1.00000 3.39244 1.00000
+ 307 3.44891 1.00000 3.44891 1.00000
+ 308 3.44983 1.00000 3.44983 1.00000
+ 309 3.51161 1.00000 3.51161 1.00000
+ 310 3.61747 1.00000 3.61747 1.00000
+ 311 3.64280 1.00000 3.64280 1.00000
+ 312 3.67506 1.00000 3.67506 1.00000
+ 313 3.75054 1.00000 3.75054 1.00000
+ 314 4.01248 1.00000 4.01248 1.00000
+ 315 4.04563 1.00000 4.04563 1.00000
+ 316 4.07016 1.00000 4.07016 1.00000
+ 317 4.12475 1.00000 4.12475 1.00000
+ 318 4.13128 1.00000 4.13128 1.00000
+ 319 4.14006 1.00000 4.14006 1.00000
+ 320 4.15426 1.00000 4.15426 1.00000
+ 321 4.15630 1.00000 4.15630 1.00000
+ 322 4.17982 1.00000 4.17982 1.00000
+ 323 4.19809 1.00000 4.19809 1.00000
+ 324 4.22230 1.00000 4.22230 1.00000
+ 325 4.23398 1.00000 4.23398 1.00000
+ 326 4.24028 1.00000 4.24028 1.00000
+ 327 4.27078 1.00000 4.27078 1.00000
+ 328 4.32777 1.00000 4.32777 1.00000
+ 329 4.35083 1.00000 4.35083 1.00000
+ 330 4.36012 1.00000 4.36012 1.00000
+ 331 4.36964 1.00000 4.36964 1.00000
+ 332 4.39673 1.00000 4.39673 1.00000
+ 333 4.40953 1.00000 4.40953 1.00000
+ 334 4.41226 1.00000 4.41226 1.00000
+ 335 4.41278 1.00000 4.41278 1.00000
+ 336 4.42672 1.00000 4.42672 1.00000
+ 337 4.45097 1.00000 4.45097 1.00000
+ 338 4.45172 1.00000 4.45172 1.00000
+ 339 4.46872 1.00000 4.46872 1.00000
+ 340 4.47681 1.00000 4.47681 1.00000
+ 341 4.49684 1.00000 4.49684 1.00000
+ 342 4.50724 1.00000 4.50724 1.00000
+ 343 4.52887 1.00000 4.52887 1.00000
+ 344 4.54673 1.00000 4.54673 1.00000
+ 345 4.56948 1.00000 4.56948 1.00000
+ 346 4.57582 1.00000 4.57582 1.00000
+ 347 4.58824 1.00000 4.58824 1.00000
+ 348 4.63810 1.00000 4.63810 1.00000
+ 349 4.65621 1.00000 4.65621 1.00000
+ 350 4.66410 1.00000 4.66410 1.00000
+ 351 4.68861 1.00000 4.68861 1.00000
+ 352 4.69577 1.00000 4.69577 1.00000
+ 353 4.73570 1.00000 4.73570 1.00000
+ 354 4.73922 1.00000 4.73922 1.00000
+ 355 4.75949 1.00000 4.75949 1.00000
+ 356 4.76457 1.00000 4.76457 1.00000
+ 357 4.77441 1.00000 4.77441 1.00000
+ 358 4.78270 1.00000 4.78270 1.00000
+ 359 4.80994 1.00000 4.80994 1.00000
+ 360 4.82363 1.00000 4.82363 1.00000
+ 361 4.85003 1.00000 4.85003 1.00000
+ 362 4.85635 1.00000 4.85635 1.00000
+ 363 4.92077 1.00000 4.92077 1.00000
+ 364 4.98608 1.00000 4.98608 1.00000
+ 365 4.98839 1.00000 4.98839 1.00000
+ 366 4.99216 1.00000 4.99216 1.00000
+ 367 4.99879 1.00000 4.99879 1.00000
+ 368 5.01213 1.00000 5.01213 1.00000
+ 369 5.01258 1.00000 5.01258 1.00000
+ 370 5.07264 1.00000 5.07264 1.00000
+ 371 5.07905 1.00000 5.07905 1.00000
+ 372 5.11866 1.00000 5.11866 1.00000
+ 373 5.19330 1.00000 5.19330 1.00000
+ 374 5.19765 1.00000 5.19765 1.00000
+ 375 5.22781 1.00000 5.22781 1.00000
+ 376 5.23560 1.00000 5.23560 1.00000
+ 377 5.29113 1.00000 5.29113 1.00000
+ 378 5.29648 1.00000 5.29648 1.00000
+ 379 5.34520 1.00000 5.34520 1.00000
+ 380 5.43389 1.00000 5.43389 1.00000
+ 381 5.44414 1.00000 5.44414 1.00000
+ 382 5.45077 1.00000 5.45077 1.00000
+ 383 5.47021 1.00000 5.47021 1.00000
+ 384 6.97259 0.99999 6.97259 0.99999
+ 385 9.39495 0.00001 9.39495 0.00001
+ 386 10.39627 0.00000 10.39627 0.00000
+ 387 10.48432 0.00000 10.48432 0.00000
+ 388 10.61298 0.00000 10.61298 0.00000
+ 389 11.81910 0.00000 11.81910 0.00000
+ 390 12.04775 0.00000 12.04775 0.00000
+ 391 12.32121 0.00000 12.32121 0.00000
+ 392 12.43562 0.00000 12.43562 0.00000
+ 393 12.44804 0.00000 12.44804 0.00000
+ 394 12.54724 0.00000 12.54724 0.00000
+ 395 12.63501 0.00000 12.63501 0.00000
+ 396 12.68092 0.00000 12.68092 0.00000
+ 397 12.68724 0.00000 12.68724 0.00000
+ 398 12.87143 0.00000 12.87143 0.00000
+ 399 13.01636 0.00000 13.01636 0.00000
+ 400 13.06080 0.00000 13.06080 0.00000
+ 401 13.27182 0.00000 13.27182 0.00000
+ 402 13.27389 0.00000 13.27389 0.00000
+ 403 13.52706 0.00000 13.52706 0.00000
+ 404 13.73326 0.00000 13.73326 0.00000
+ 405 13.76663 0.00000 13.76663 0.00000
+ 406 13.99400 0.00000 13.99400 0.00000
+ 407 14.03585 0.00000 14.03585 0.00000
+ 408 14.05292 0.00000 14.05292 0.00000
+ 409 14.07975 0.00000 14.07975 0.00000
+ 410 14.12235 0.00000 14.12235 0.00000
+ 411 14.13472 0.00000 14.13472 0.00000
+ 412 14.17644 0.00000 14.17644 0.00000
+ 413 14.39940 0.00000 14.39940 0.00000
+ 414 14.48380 0.00000 14.48380 0.00000
+ 415 14.53936 0.00000 14.53936 0.00000
+ 416 14.73082 0.00000 14.73082 0.00000
+ 417 14.73973 0.00000 14.73973 0.00000
+ 418 14.84043 0.00000 14.84043 0.00000
+ 419 14.89986 0.00000 14.89986 0.00000
+ 420 14.93633 0.00000 14.93633 0.00000
+ 421 15.01228 0.00000 15.01228 0.00000
+ 422 15.03208 0.00000 15.03208 0.00000
+ 423 15.15769 0.00000 15.15769 0.00000
+ 424 15.28052 0.00000 15.28052 0.00000
+ 425 15.30831 0.00000 15.30831 0.00000
+ 426 15.40707 0.00000 15.40707 0.00000
+ 427 15.45656 0.00000 15.45656 0.00000
+ 428 15.46625 0.00000 15.46625 0.00000
+ 429 15.48840 0.00000 15.48840 0.00000
+ 430 15.52511 0.00000 15.52511 0.00000
+ 431 15.56852 0.00000 15.56852 0.00000
+ 432 15.67311 0.00000 15.67311 0.00000
+ 433 15.69734 0.00000 15.69734 0.00000
+ 434 15.75914 0.00000 15.75914 0.00000
+ 435 15.88508 0.00000 15.88508 0.00000
+ 436 15.90431 0.00000 15.90431 0.00000
+ 437 15.97942 0.00000 15.97942 0.00000
+ 438 16.27644 0.00000 16.27644 0.00000
+ 439 16.32819 0.00000 16.32819 0.00000
+ 440 16.34902 0.00000 16.34902 0.00000
+ 441 16.37969 0.00000 16.37969 0.00000
+ 442 16.38849 0.00000 16.38849 0.00000
+ 443 16.48056 0.00000 16.48056 0.00000
+ 444 16.49195 0.00000 16.49195 0.00000
+ 445 16.50388 0.00000 16.50388 0.00000
+ 446 16.55394 0.00000 16.55394 0.00000
+ 447 16.59758 0.00000 16.59758 0.00000
+ 448 16.63639 0.00000 16.63639 0.00000
+ 449 16.72100 0.00000 16.72100 0.00000
+ 450 16.72623 0.00000 16.72623 0.00000
+ 451 16.78556 0.00000 16.78556 0.00000
+ 452 16.89213 0.00000 16.89213 0.00000
+ 453 16.98589 0.00000 16.98589 0.00000
+ 454 17.01683 0.00000 17.01683 0.00000
+ 455 17.02326 0.00000 17.02326 0.00000
+ 456 17.09049 0.00000 17.09049 0.00000
+ 457 17.11815 0.00000 17.11815 0.00000
+ 458 17.15861 0.00000 17.15861 0.00000
+ 459 17.16954 0.00000 17.16954 0.00000
+ 460 17.17122 0.00000 17.17124 0.00000
+ 461 17.18476 0.00000 17.18476 0.00000
+ 462 17.26652 0.00000 17.26652 0.00000
+ 463 17.30802 0.00000 17.30802 0.00000
+ 464 17.35202 0.00000 17.35202 0.00000
+ 465 17.49283 0.00000 17.49283 0.00000
+
+Fermi level: 8.18376
+
+Gap: 2.422 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01594 -0.01475 0.03521
+ 1 Mg 0.00318 0.00809 0.00066
+ 2 Mg 0.02306 -0.00973 -0.01382
+ 3 Mg 0.00621 -0.00467 -0.00811
+ 4 Mg -0.00318 -0.00809 -0.00066
+ 5 Mg -0.01367 -0.01194 0.00948
+ 6 Mg -0.01594 0.01475 -0.03521
+ 7 Mg 0.03259 -0.00340 -0.00675
+ 8 Mg -0.01771 0.00664 0.00785
+ 9 Mg -0.00621 0.00467 0.00811
+ 10 Mg 0.01654 -0.00030 -0.02956
+ 11 Mg -0.02306 0.00973 0.01382
+ 12 Mg 0.01400 0.01795 -0.02220
+ 13 Mg 0.03267 0.00862 0.00239
+ 14 Mg 0.00418 -0.04541 -0.00633
+ 15 Mg -0.04114 -0.01820 -0.04458
+ 16 Mg 0.02102 0.01247 -0.02285
+ 17 Mg -0.02493 0.01323 -0.03025
+ 18 Mg 0.00001 0.01002 0.00308
+ 19 Mg 0.01173 0.01323 0.06082
+ 20 Mg -0.00761 0.02387 -0.00648
+ 21 Mg 0.03954 0.01562 -0.01691
+ 22 Mg 0.02994 -0.01052 -0.00205
+ 23 Mg 0.02051 0.01710 -0.01023
+ 24 Mg -0.02052 0.04121 -0.02455
+ 25 Mg 0.03773 -0.00256 -0.02575
+ 26 Mg 0.00310 -0.00703 -0.00412
+ 27 Mg -0.01173 -0.01323 -0.06082
+ 28 Mg -0.00001 -0.01002 -0.00308
+ 29 Mg -0.02102 -0.01246 0.02285
+ 30 Mg 0.04114 0.01820 0.04458
+ 31 Mg -0.00418 0.04541 0.00633
+ 32 Mg 0.00863 0.00718 -0.00009
+ 33 Mg -0.03773 0.00256 0.02575
+ 34 Mg 0.02052 -0.04121 0.02456
+ 35 Mg -0.02994 0.01052 0.00206
+ 36 Mg -0.03954 -0.01562 0.01691
+ 37 Mg 0.00761 -0.02387 0.00648
+ 38 Mg 0.01771 -0.00664 -0.00785
+ 39 Mg -0.03259 0.00340 0.00675
+ 40 Mg -0.00309 0.00703 0.00412
+ 41 Mg 0.01367 0.01194 -0.00948
+ 42 Mg -0.03267 -0.00862 -0.00239
+ 43 Mg -0.01400 -0.01794 0.02220
+ 44 Mg -0.00863 -0.00717 0.00009
+ 45 Mg -0.01654 0.00030 0.02956
+ 46 Mg 0.02493 -0.01323 0.03025
+ 47 Mg -0.02051 -0.01710 0.01023
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O 0.04838 0.01519 0.00923
+ 50 O 0.01978 0.00983 0.00879
+ 51 O 0.02973 0.01982 0.02442
+ 52 O 0.01447 0.01170 0.02108
+ 53 O 0.05023 0.00849 -0.02773
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O -0.00436 -0.04041 0.00834
+ 56 O -0.01446 -0.01170 -0.02107
+ 57 O -0.01706 -0.00356 0.01455
+ 58 O 0.04178 0.00706 -0.02306
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O -0.01933 0.03640 0.00474
+ 61 O -0.01979 -0.00983 -0.00879
+ 62 O -0.02148 -0.00296 0.00673
+ 63 O 0.00000 -0.00000 -0.00000
+ 64 O -0.04838 -0.01519 -0.00924
+ 65 O -0.03727 -0.00630 0.02057
+ 66 O 0.01934 -0.03641 -0.00474
+ 67 O -0.02030 -0.00013 -0.03681
+ 68 O -0.02887 0.01093 0.01501
+ 69 O -0.02973 -0.01982 -0.02443
+ 70 O -0.01538 -0.00260 0.00849
+ 71 O 0.00436 0.04041 -0.00834
+ 72 O -0.02912 -0.00496 -0.05427
+ 73 O -0.02409 -0.01988 0.01423
+ 74 O -0.05024 -0.00849 0.02773
+ 75 O 0.02039 -0.00356 -0.04720
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.00725 -0.01048 -0.02505
+ 78 O 0.02409 0.01988 -0.01423
+ 79 O 0.02912 0.00496 0.05427
+ 80 O -0.04177 -0.00706 0.02306
+ 81 O -0.00034 -0.01486 -0.04066
+ 82 O 0.00000 0.00000 0.00000
+ 83 O 0.00510 -0.00562 -0.02253
+ 84 O 0.02887 -0.01093 -0.01500
+ 85 O 0.02029 0.00012 0.03680
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O 0.03726 0.00630 -0.02057
+ 88 O -0.00510 0.00563 0.02253
+ 89 O 0.02148 0.00296 -0.00673
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.01539 0.00260 -0.00849
+ 92 O 0.00725 0.01048 0.02506
+ 93 O 0.01707 0.00355 -0.01455
+ 94 O -0.02039 0.00356 0.04720
+ 95 O 0.00033 0.01486 0.04065
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgOMg MgMO Mg
+ O OMO O OOgMO
+ OMgMg MgMOMg Mg O
+ Mg MOMg MgMO
+ OMggOO OOMgO
+ Mg OMgMg MO Mg
+ Mg MOMgMg OMgOO
+ O MgO OMgMg
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.263679 0.131672 7.744560 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.552613 -2.173474 7.088442 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.187990 5.249479 7.771873 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.408884 2.921380 7.046066 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.833888 0.139850 7.855576 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.617231 0.601396 6.315068 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.544953 -2.165295 7.199457 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.018256 -1.726471 5.712410 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.448056 -1.288555 4.231416 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.028567 5.213113 7.897951 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.604030 5.651975 6.441884 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.750540 2.885014 7.172144 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.806018 3.361880 5.674733 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.827712 3.777487 4.272787 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.477299 0.524677 6.459505 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.919142 0.967562 4.994952 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.721486 1.438573 3.530095 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.238243 -1.710046 5.712620 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.588012 -1.325206 4.282223 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.006129 -0.811163 2.796481 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.586241 5.675416 6.422509 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.098469 6.227542 5.287018 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.531017 6.532692 3.520891 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.332345 3.321419 5.746852 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.868712 3.540515 4.469084 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.129607 4.023509 2.744351 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.052632 1.021979 4.974555 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.431321 1.392198 3.608098 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.849438 1.906240 2.122356 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.158937 -0.857538 2.874484 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.518309 -0.386527 1.409626 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.039849 0.056359 -0.054927 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.232643 6.102419 4.993487 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.848332 6.725642 3.660230 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.149987 7.208638 1.935495 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.249742 4.216459 2.883689 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.817196 4.521610 1.117561 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.867516 5.073736 -0.017930 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.885507 1.869590 2.173163 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.419195 2.307507 0.692170 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.697170 -0.440944 1.430024 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.054682 -0.020361 0.089511 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.203364 6.971665 2.131793 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.524743 7.387271 0.729846 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.798434 4.646732 1.411092 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.322756 5.097177 -0.037305 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.511559 2.291081 0.691959 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.698732 7.427733 0.657727 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.316605 -0.204623 4.667792 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.488239 7.774220 3.939429 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.435077 4.939087 4.676541 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.075014 2.607374 3.967626 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.766113 -0.129496 4.574052 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.802187 7.675382 3.870702 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.956060 8.141777 2.436953 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.215612 8.508402 1.132349 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.567464 4.964369 4.542028 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.058451 2.657538 3.893286 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.542839 2.974932 2.465149 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.046130 3.515755 1.108089 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718726 0.290519 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.879154 0.785657 1.736787 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.733587 1.138181 0.433824 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660275 8.091614 2.511294 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.945075 8.700802 0.952137 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.673605 6.398651 8.170413 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.716351 5.810065 1.728041 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014389 6.245934 0.356443 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.520913 3.073770 2.533878 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.015719 3.497006 1.042262 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.568312 1.290787 8.227149 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.203564 0.710533 1.830529 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.678573 1.217992 0.324788 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016810 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.524358 6.370263 8.222694 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.306588 6.843707 6.716868 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.734445 7.252148 5.362320 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.286191 5.784786 1.862556 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.816010 6.238112 0.330045 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437450 4.067247 7.472008 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484365 1.280025 8.000691 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.201297 1.735842 6.773604 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.663802 2.048352 5.452447 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472008 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.296134 -0.557151 5.970756 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.953086 6.854469 6.943326 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.327406 7.233399 5.296490 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718726 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295665 4.503217 6.048134 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.086910 1.764230 6.721322 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.496887 2.240752 5.272230 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.758878 -0.636958 6.079792 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.902719 4.511040 6.074536 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:35:50 60.179427 -1.86 +0.0000
+iter: 2 18:35:55 60.164101 -2.88 -2.78 +0.0000
+iter: 3 18:36:00 60.161933c -3.85 -2.78 +0.0000
+iter: 4 18:36:04 60.186785c -3.54 -2.77 +0.0000
+iter: 5 18:36:09 60.187209c -4.80 -3.14 +0.0000
+iter: 6 18:36:13 60.186824c -4.44 -3.12 +0.0000
+iter: 7 18:36:18 60.190878c -4.75 -3.12 +0.0000
+iter: 8 18:36:22 60.191283c -5.36 -3.47 +0.0000
+iter: 9 18:36:27 60.191514c -5.80 -3.62 +0.0000
+iter: 10 18:36:31 60.191837c -5.36 -3.66 +0.0000
+iter: 11 18:36:36 60.191953c -6.09 -4.00 +0.0000
+iter: 12 18:36:40 60.191961c -7.19 -4.30c +0.0000
+iter: 13 18:36:45 60.191971c -7.36 -4.34c -0.0000
+iter: 14 18:36:49 60.191971c -6.89 -4.42c -0.0000
+iter: 15 18:36:54 60.191979c -7.09 -4.56c -0.0000
+iter: 16 18:36:59 60.191979c -7.96c -4.81c +0.0000
+
+Converged after 16 iterations.
+
+Dipole moment: (-1.047615, -6.175456, -3.788513) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1243.846757
+Potential: +1790.573082
+External: +0.000000
+XC: -495.897540
+Entropy (-ST): -0.000026
+Local: +9.363207
+SIC: +0.000000
+--------------------------
+Free energy: +60.191966
+Extrapolated: +60.191979
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.93537 1.00000 -68.93537 1.00000
+ 1 -67.26296 1.00000 -67.26296 1.00000
+ 2 -67.26286 1.00000 -67.26286 1.00000
+ 3 -67.26252 1.00000 -67.26252 1.00000
+ 4 -67.26199 1.00000 -67.26199 1.00000
+ 5 -67.18861 1.00000 -67.18861 1.00000
+ 6 -67.18843 1.00000 -67.18843 1.00000
+ 7 -66.87356 1.00000 -66.87356 1.00000
+ 8 -66.87276 1.00000 -66.87276 1.00000
+ 9 -66.87221 1.00000 -66.87221 1.00000
+ 10 -66.87188 1.00000 -66.87188 1.00000
+ 11 -66.73578 1.00000 -66.73578 1.00000
+ 12 -66.73542 1.00000 -66.73542 1.00000
+ 13 -66.73491 1.00000 -66.73491 1.00000
+ 14 -66.73489 1.00000 -66.73489 1.00000
+ 15 -66.72404 1.00000 -66.72404 1.00000
+ 16 -66.72372 1.00000 -66.72372 1.00000
+ 17 -66.72130 1.00000 -66.72130 1.00000
+ 18 -66.72081 1.00000 -66.72081 1.00000
+ 19 -66.71855 1.00000 -66.71855 1.00000
+ 20 -66.71805 1.00000 -66.71805 1.00000
+ 21 -66.71769 1.00000 -66.71769 1.00000
+ 22 -66.71767 1.00000 -66.71767 1.00000
+ 23 -66.66503 1.00000 -66.66503 1.00000
+ 24 -66.66351 1.00000 -66.66351 1.00000
+ 25 -66.66274 1.00000 -66.66274 1.00000
+ 26 -66.66158 1.00000 -66.66158 1.00000
+ 27 -66.65336 1.00000 -66.65336 1.00000
+ 28 -66.65299 1.00000 -66.65299 1.00000
+ 29 -66.65252 1.00000 -66.65252 1.00000
+ 30 -66.65239 1.00000 -66.65239 1.00000
+ 31 -66.64723 1.00000 -66.64723 1.00000
+ 32 -66.64622 1.00000 -66.64622 1.00000
+ 33 -66.64493 1.00000 -66.64493 1.00000
+ 34 -66.64423 1.00000 -66.64423 1.00000
+ 35 -66.60791 1.00000 -66.60791 1.00000
+ 36 -66.60741 1.00000 -66.60741 1.00000
+ 37 -66.60720 1.00000 -66.60720 1.00000
+ 38 -66.60710 1.00000 -66.60710 1.00000
+ 39 -66.53327 1.00000 -66.53327 1.00000
+ 40 -66.53317 1.00000 -66.53317 1.00000
+ 41 -66.53292 1.00000 -66.53292 1.00000
+ 42 -66.53258 1.00000 -66.53258 1.00000
+ 43 -66.42544 1.00000 -66.42544 1.00000
+ 44 -66.42539 1.00000 -66.42539 1.00000
+ 45 -66.41347 1.00000 -66.41347 1.00000
+ 46 -66.41293 1.00000 -66.41293 1.00000
+ 47 -66.41142 1.00000 -66.41142 1.00000
+ 48 -66.41126 1.00000 -66.41126 1.00000
+ 49 -35.69157 1.00000 -35.69157 1.00000
+ 50 -35.68033 1.00000 -35.68033 1.00000
+ 51 -35.67238 1.00000 -35.67238 1.00000
+ 52 -34.05976 1.00000 -34.05976 1.00000
+ 53 -34.05641 1.00000 -34.05641 1.00000
+ 54 -34.05313 1.00000 -34.05313 1.00000
+ 55 -34.05274 1.00000 -34.05274 1.00000
+ 56 -33.98913 1.00000 -33.98913 1.00000
+ 57 -33.98429 1.00000 -33.98429 1.00000
+ 58 -33.97841 1.00000 -33.97841 1.00000
+ 59 -33.97808 1.00000 -33.97808 1.00000
+ 60 -33.97759 1.00000 -33.97759 1.00000
+ 61 -33.97727 1.00000 -33.97727 1.00000
+ 62 -33.96951 1.00000 -33.96951 1.00000
+ 63 -33.96594 1.00000 -33.96594 1.00000
+ 64 -33.96568 1.00000 -33.96568 1.00000
+ 65 -33.96225 1.00000 -33.96225 1.00000
+ 66 -33.90360 1.00000 -33.90360 1.00000
+ 67 -33.90351 1.00000 -33.90351 1.00000
+ 68 -33.88902 1.00000 -33.88902 1.00000
+ 69 -33.88881 1.00000 -33.88881 1.00000
+ 70 -33.63339 1.00000 -33.63339 1.00000
+ 71 -33.63255 1.00000 -33.63255 1.00000
+ 72 -33.62774 1.00000 -33.62774 1.00000
+ 73 -33.62724 1.00000 -33.62724 1.00000
+ 74 -33.62190 1.00000 -33.62190 1.00000
+ 75 -33.61889 1.00000 -33.61889 1.00000
+ 76 -33.59912 1.00000 -33.59912 1.00000
+ 77 -33.59892 1.00000 -33.59892 1.00000
+ 78 -33.59789 1.00000 -33.59789 1.00000
+ 79 -33.59649 1.00000 -33.59649 1.00000
+ 80 -33.59563 1.00000 -33.59563 1.00000
+ 81 -33.59314 1.00000 -33.59314 1.00000
+ 82 -33.51755 1.00000 -33.51755 1.00000
+ 83 -33.51465 1.00000 -33.51465 1.00000
+ 84 -33.49461 1.00000 -33.49461 1.00000
+ 85 -33.49378 1.00000 -33.49378 1.00000
+ 86 -33.49206 1.00000 -33.49206 1.00000
+ 87 -33.49079 1.00000 -33.49079 1.00000
+ 88 -33.48944 1.00000 -33.48944 1.00000
+ 89 -33.48784 1.00000 -33.48784 1.00000
+ 90 -33.48751 1.00000 -33.48751 1.00000
+ 91 -33.48549 1.00000 -33.48549 1.00000
+ 92 -33.47846 1.00000 -33.47846 1.00000
+ 93 -33.47741 1.00000 -33.47741 1.00000
+ 94 -33.47349 1.00000 -33.47349 1.00000
+ 95 -33.47195 1.00000 -33.47195 1.00000
+ 96 -33.47044 1.00000 -33.47044 1.00000
+ 97 -33.46846 1.00000 -33.46846 1.00000
+ 98 -33.46610 1.00000 -33.46610 1.00000
+ 99 -33.46588 1.00000 -33.46588 1.00000
+ 100 -33.46568 1.00000 -33.46568 1.00000
+ 101 -33.46428 1.00000 -33.46428 1.00000
+ 102 -33.46275 1.00000 -33.46275 1.00000
+ 103 -33.45829 1.00000 -33.45829 1.00000
+ 104 -33.45678 1.00000 -33.45678 1.00000
+ 105 -33.45439 1.00000 -33.45439 1.00000
+ 106 -33.45253 1.00000 -33.45253 1.00000
+ 107 -33.45084 1.00000 -33.45084 1.00000
+ 108 -33.45022 1.00000 -33.45022 1.00000
+ 109 -33.44912 1.00000 -33.44912 1.00000
+ 110 -33.44767 1.00000 -33.44767 1.00000
+ 111 -33.44320 1.00000 -33.44320 1.00000
+ 112 -33.43810 1.00000 -33.43810 1.00000
+ 113 -33.43694 1.00000 -33.43694 1.00000
+ 114 -33.43565 1.00000 -33.43565 1.00000
+ 115 -33.43189 1.00000 -33.43189 1.00000
+ 116 -33.42975 1.00000 -33.42975 1.00000
+ 117 -33.42912 1.00000 -33.42912 1.00000
+ 118 -33.42541 1.00000 -33.42541 1.00000
+ 119 -33.42450 1.00000 -33.42450 1.00000
+ 120 -33.41906 1.00000 -33.41906 1.00000
+ 121 -33.41493 1.00000 -33.41493 1.00000
+ 122 -33.41157 1.00000 -33.41157 1.00000
+ 123 -33.41063 1.00000 -33.41063 1.00000
+ 124 -33.40897 1.00000 -33.40897 1.00000
+ 125 -33.40692 1.00000 -33.40692 1.00000
+ 126 -33.40613 1.00000 -33.40613 1.00000
+ 127 -33.40422 1.00000 -33.40422 1.00000
+ 128 -33.39784 1.00000 -33.39784 1.00000
+ 129 -33.39650 1.00000 -33.39650 1.00000
+ 130 -33.39495 1.00000 -33.39495 1.00000
+ 131 -33.39445 1.00000 -33.39445 1.00000
+ 132 -33.39409 1.00000 -33.39409 1.00000
+ 133 -33.39271 1.00000 -33.39271 1.00000
+ 134 -33.39169 1.00000 -33.39169 1.00000
+ 135 -33.39147 1.00000 -33.39147 1.00000
+ 136 -33.39022 1.00000 -33.39022 1.00000
+ 137 -33.38958 1.00000 -33.38958 1.00000
+ 138 -33.38745 1.00000 -33.38745 1.00000
+ 139 -33.38724 1.00000 -33.38724 1.00000
+ 140 -33.38686 1.00000 -33.38686 1.00000
+ 141 -33.38545 1.00000 -33.38545 1.00000
+ 142 -33.38238 1.00000 -33.38238 1.00000
+ 143 -33.38036 1.00000 -33.38036 1.00000
+ 144 -33.37901 1.00000 -33.37901 1.00000
+ 145 -33.37429 1.00000 -33.37429 1.00000
+ 146 -33.37199 1.00000 -33.37199 1.00000
+ 147 -33.36957 1.00000 -33.36957 1.00000
+ 148 -33.36420 1.00000 -33.36420 1.00000
+ 149 -33.36348 1.00000 -33.36348 1.00000
+ 150 -33.36025 1.00000 -33.36025 1.00000
+ 151 -33.36020 1.00000 -33.36020 1.00000
+ 152 -33.34973 1.00000 -33.34973 1.00000
+ 153 -33.34759 1.00000 -33.34759 1.00000
+ 154 -33.34753 1.00000 -33.34753 1.00000
+ 155 -33.34686 1.00000 -33.34686 1.00000
+ 156 -33.34602 1.00000 -33.34602 1.00000
+ 157 -33.34506 1.00000 -33.34506 1.00000
+ 158 -33.34207 1.00000 -33.34207 1.00000
+ 159 -33.34177 1.00000 -33.34177 1.00000
+ 160 -33.34143 1.00000 -33.34143 1.00000
+ 161 -33.34110 1.00000 -33.34110 1.00000
+ 162 -33.33453 1.00000 -33.33453 1.00000
+ 163 -33.33424 1.00000 -33.33424 1.00000
+ 164 -33.33409 1.00000 -33.33409 1.00000
+ 165 -33.33308 1.00000 -33.33308 1.00000
+ 166 -33.27661 1.00000 -33.27661 1.00000
+ 167 -33.27591 1.00000 -33.27591 1.00000
+ 168 -33.27551 1.00000 -33.27551 1.00000
+ 169 -33.27496 1.00000 -33.27496 1.00000
+ 170 -33.27388 1.00000 -33.27388 1.00000
+ 171 -33.27353 1.00000 -33.27353 1.00000
+ 172 -33.26567 1.00000 -33.26567 1.00000
+ 173 -33.26420 1.00000 -33.26420 1.00000
+ 174 -33.26400 1.00000 -33.26400 1.00000
+ 175 -33.26351 1.00000 -33.26351 1.00000
+ 176 -33.25526 1.00000 -33.25526 1.00000
+ 177 -33.25400 1.00000 -33.25400 1.00000
+ 178 -33.16587 1.00000 -33.16587 1.00000
+ 179 -33.16574 1.00000 -33.16574 1.00000
+ 180 -33.16459 1.00000 -33.16459 1.00000
+ 181 -33.16414 1.00000 -33.16414 1.00000
+ 182 -33.16225 1.00000 -33.16225 1.00000
+ 183 -33.16083 1.00000 -33.16083 1.00000
+ 184 -33.15598 1.00000 -33.15598 1.00000
+ 185 -33.15594 1.00000 -33.15594 1.00000
+ 186 -33.15519 1.00000 -33.15519 1.00000
+ 187 -33.15495 1.00000 -33.15495 1.00000
+ 188 -33.15270 1.00000 -33.15270 1.00000
+ 189 -33.15172 1.00000 -33.15172 1.00000
+ 190 -33.14405 1.00000 -33.14405 1.00000
+ 191 -33.14328 1.00000 -33.14328 1.00000
+ 192 -33.14275 1.00000 -33.14275 1.00000
+ 193 -33.14238 1.00000 -33.14238 1.00000
+ 194 -33.13066 1.00000 -33.13066 1.00000
+ 195 -33.13065 1.00000 -33.13065 1.00000
+ 196 -14.35421 1.00000 -14.35421 1.00000
+ 197 -13.91551 1.00000 -13.91551 1.00000
+ 198 -13.88601 1.00000 -13.88601 1.00000
+ 199 -13.84920 1.00000 -13.84920 1.00000
+ 200 -13.84765 1.00000 -13.84765 1.00000
+ 201 -13.84460 1.00000 -13.84460 1.00000
+ 202 -13.80491 1.00000 -13.80491 1.00000
+ 203 -13.78334 1.00000 -13.78334 1.00000
+ 204 -13.73135 1.00000 -13.73135 1.00000
+ 205 -13.70444 1.00000 -13.70444 1.00000
+ 206 -13.67471 1.00000 -13.67471 1.00000
+ 207 -13.66510 1.00000 -13.66510 1.00000
+ 208 -13.56902 1.00000 -13.56902 1.00000
+ 209 -13.56230 1.00000 -13.56230 1.00000
+ 210 -13.53668 1.00000 -13.53668 1.00000
+ 211 -13.53133 1.00000 -13.53133 1.00000
+ 212 -13.50426 1.00000 -13.50426 1.00000
+ 213 -13.44966 1.00000 -13.44966 1.00000
+ 214 -13.39663 1.00000 -13.39663 1.00000
+ 215 -13.36397 1.00000 -13.36397 1.00000
+ 216 -13.35415 1.00000 -13.35415 1.00000
+ 217 -13.35356 1.00000 -13.35356 1.00000
+ 218 -13.34721 1.00000 -13.34721 1.00000
+ 219 -13.34109 1.00000 -13.34109 1.00000
+ 220 -13.31078 1.00000 -13.31078 1.00000
+ 221 -13.30471 1.00000 -13.30471 1.00000
+ 222 -13.29164 1.00000 -13.29164 1.00000
+ 223 -13.27427 1.00000 -13.27427 1.00000
+ 224 -13.26490 1.00000 -13.26490 1.00000
+ 225 -13.21160 1.00000 -13.21160 1.00000
+ 226 -13.20976 1.00000 -13.20976 1.00000
+ 227 -13.20547 1.00000 -13.20547 1.00000
+ 228 -13.18990 1.00000 -13.18990 1.00000
+ 229 -13.18390 1.00000 -13.18390 1.00000
+ 230 -13.17541 1.00000 -13.17541 1.00000
+ 231 -13.16986 1.00000 -13.16986 1.00000
+ 232 -13.14775 1.00000 -13.14775 1.00000
+ 233 -13.14623 1.00000 -13.14623 1.00000
+ 234 -13.13281 1.00000 -13.13281 1.00000
+ 235 -13.11278 1.00000 -13.11278 1.00000
+ 236 -13.10628 1.00000 -13.10628 1.00000
+ 237 -13.10378 1.00000 -13.10378 1.00000
+ 238 -13.09956 1.00000 -13.09956 1.00000
+ 239 -13.04541 1.00000 -13.04541 1.00000
+ 240 -12.99579 1.00000 -12.99579 1.00000
+ 241 -12.99209 1.00000 -12.99209 1.00000
+ 242 -12.91734 1.00000 -12.91734 1.00000
+ 243 0.43717 1.00000 0.43717 1.00000
+ 244 0.45972 1.00000 0.45972 1.00000
+ 245 0.46484 1.00000 0.46484 1.00000
+ 246 0.53964 1.00000 0.53964 1.00000
+ 247 0.93930 1.00000 0.93930 1.00000
+ 248 0.95754 1.00000 0.95754 1.00000
+ 249 0.95954 1.00000 0.95954 1.00000
+ 250 0.96022 1.00000 0.96022 1.00000
+ 251 1.26619 1.00000 1.26619 1.00000
+ 252 1.30083 1.00000 1.30083 1.00000
+ 253 1.37179 1.00000 1.37179 1.00000
+ 254 1.40023 1.00000 1.40023 1.00000
+ 255 1.40724 1.00000 1.40724 1.00000
+ 256 1.48069 1.00000 1.48069 1.00000
+ 257 1.50600 1.00000 1.50600 1.00000
+ 258 1.51905 1.00000 1.51905 1.00000
+ 259 1.55615 1.00000 1.55615 1.00000
+ 260 1.56213 1.00000 1.56213 1.00000
+ 261 1.58998 1.00000 1.58998 1.00000
+ 262 1.62490 1.00000 1.62490 1.00000
+ 263 1.63387 1.00000 1.63387 1.00000
+ 264 1.64657 1.00000 1.64657 1.00000
+ 265 1.64702 1.00000 1.64702 1.00000
+ 266 1.65779 1.00000 1.65779 1.00000
+ 267 1.67932 1.00000 1.67932 1.00000
+ 268 1.73415 1.00000 1.73415 1.00000
+ 269 1.75813 1.00000 1.75813 1.00000
+ 270 1.78464 1.00000 1.78464 1.00000
+ 271 1.82791 1.00000 1.82791 1.00000
+ 272 1.86153 1.00000 1.86153 1.00000
+ 273 1.86477 1.00000 1.86477 1.00000
+ 274 1.88539 1.00000 1.88539 1.00000
+ 275 1.88544 1.00000 1.88544 1.00000
+ 276 2.01783 1.00000 2.01783 1.00000
+ 277 2.09684 1.00000 2.09684 1.00000
+ 278 2.12830 1.00000 2.12830 1.00000
+ 279 2.15612 1.00000 2.15612 1.00000
+ 280 2.17587 1.00000 2.17587 1.00000
+ 281 2.21283 1.00000 2.21283 1.00000
+ 282 2.26879 1.00000 2.26879 1.00000
+ 283 2.29446 1.00000 2.29446 1.00000
+ 284 2.41105 1.00000 2.41105 1.00000
+ 285 2.45131 1.00000 2.45131 1.00000
+ 286 2.46464 1.00000 2.46464 1.00000
+ 287 2.52370 1.00000 2.52370 1.00000
+ 288 2.53189 1.00000 2.53189 1.00000
+ 289 2.55314 1.00000 2.55314 1.00000
+ 290 2.57360 1.00000 2.57360 1.00000
+ 291 2.63407 1.00000 2.63407 1.00000
+ 292 2.66590 1.00000 2.66590 1.00000
+ 293 2.72750 1.00000 2.72750 1.00000
+ 294 2.75758 1.00000 2.75758 1.00000
+ 295 2.80238 1.00000 2.80238 1.00000
+ 296 2.84518 1.00000 2.84518 1.00000
+ 297 2.88124 1.00000 2.88124 1.00000
+ 298 2.90678 1.00000 2.90678 1.00000
+ 299 2.99965 1.00000 2.99965 1.00000
+ 300 3.04959 1.00000 3.04959 1.00000
+ 301 3.05404 1.00000 3.05404 1.00000
+ 302 3.17976 1.00000 3.17976 1.00000
+ 303 3.24198 1.00000 3.24198 1.00000
+ 304 3.28688 1.00000 3.28688 1.00000
+ 305 3.38438 1.00000 3.38438 1.00000
+ 306 3.40798 1.00000 3.40798 1.00000
+ 307 3.44851 1.00000 3.44851 1.00000
+ 308 3.45070 1.00000 3.45070 1.00000
+ 309 3.50325 1.00000 3.50325 1.00000
+ 310 3.61392 1.00000 3.61392 1.00000
+ 311 3.64243 1.00000 3.64243 1.00000
+ 312 3.67786 1.00000 3.67786 1.00000
+ 313 3.74540 1.00000 3.74540 1.00000
+ 314 4.00347 1.00000 4.00347 1.00000
+ 315 4.03068 1.00000 4.03068 1.00000
+ 316 4.06127 1.00000 4.06127 1.00000
+ 317 4.11761 1.00000 4.11761 1.00000
+ 318 4.13335 1.00000 4.13335 1.00000
+ 319 4.13888 1.00000 4.13888 1.00000
+ 320 4.15098 1.00000 4.15098 1.00000
+ 321 4.15344 1.00000 4.15344 1.00000
+ 322 4.17578 1.00000 4.17578 1.00000
+ 323 4.19396 1.00000 4.19396 1.00000
+ 324 4.20838 1.00000 4.20838 1.00000
+ 325 4.23819 1.00000 4.23819 1.00000
+ 326 4.25991 1.00000 4.25991 1.00000
+ 327 4.26571 1.00000 4.26571 1.00000
+ 328 4.29647 1.00000 4.29647 1.00000
+ 329 4.36104 1.00000 4.36104 1.00000
+ 330 4.37538 1.00000 4.37538 1.00000
+ 331 4.37661 1.00000 4.37661 1.00000
+ 332 4.39694 1.00000 4.39694 1.00000
+ 333 4.39786 1.00000 4.39786 1.00000
+ 334 4.40632 1.00000 4.40632 1.00000
+ 335 4.40826 1.00000 4.40826 1.00000
+ 336 4.43129 1.00000 4.43129 1.00000
+ 337 4.45722 1.00000 4.45722 1.00000
+ 338 4.46406 1.00000 4.46406 1.00000
+ 339 4.47084 1.00000 4.47084 1.00000
+ 340 4.49765 1.00000 4.49765 1.00000
+ 341 4.50629 1.00000 4.50629 1.00000
+ 342 4.50690 1.00000 4.50690 1.00000
+ 343 4.52749 1.00000 4.52749 1.00000
+ 344 4.53691 1.00000 4.53691 1.00000
+ 345 4.55542 1.00000 4.55542 1.00000
+ 346 4.57531 1.00000 4.57531 1.00000
+ 347 4.60833 1.00000 4.60833 1.00000
+ 348 4.62550 1.00000 4.62550 1.00000
+ 349 4.63740 1.00000 4.63740 1.00000
+ 350 4.65406 1.00000 4.65406 1.00000
+ 351 4.67465 1.00000 4.67465 1.00000
+ 352 4.68962 1.00000 4.68962 1.00000
+ 353 4.73933 1.00000 4.73933 1.00000
+ 354 4.75548 1.00000 4.75548 1.00000
+ 355 4.75635 1.00000 4.75635 1.00000
+ 356 4.76202 1.00000 4.76202 1.00000
+ 357 4.78762 1.00000 4.78762 1.00000
+ 358 4.79236 1.00000 4.79236 1.00000
+ 359 4.80590 1.00000 4.80590 1.00000
+ 360 4.83168 1.00000 4.83168 1.00000
+ 361 4.86157 1.00000 4.86157 1.00000
+ 362 4.87207 1.00000 4.87207 1.00000
+ 363 4.93488 1.00000 4.93488 1.00000
+ 364 4.97967 1.00000 4.97967 1.00000
+ 365 4.98534 1.00000 4.98534 1.00000
+ 366 4.98573 1.00000 4.98573 1.00000
+ 367 5.00374 1.00000 5.00374 1.00000
+ 368 5.02924 1.00000 5.02924 1.00000
+ 369 5.03010 1.00000 5.03010 1.00000
+ 370 5.07733 1.00000 5.07733 1.00000
+ 371 5.09727 1.00000 5.09727 1.00000
+ 372 5.11883 1.00000 5.11883 1.00000
+ 373 5.20459 1.00000 5.20459 1.00000
+ 374 5.20976 1.00000 5.20976 1.00000
+ 375 5.22805 1.00000 5.22805 1.00000
+ 376 5.25323 1.00000 5.25323 1.00000
+ 377 5.31231 1.00000 5.31231 1.00000
+ 378 5.31843 1.00000 5.31843 1.00000
+ 379 5.33357 1.00000 5.33357 1.00000
+ 380 5.43148 1.00000 5.43148 1.00000
+ 381 5.44965 1.00000 5.44965 1.00000
+ 382 5.48671 1.00000 5.48671 1.00000
+ 383 5.51044 1.00000 5.51044 1.00000
+ 384 6.92805 1.00000 6.92805 1.00000
+ 385 9.37685 0.00000 9.37685 0.00000
+ 386 10.15735 0.00000 10.15735 0.00000
+ 387 10.45711 0.00000 10.45711 0.00000
+ 388 10.68870 0.00000 10.68870 0.00000
+ 389 11.78518 0.00000 11.78518 0.00000
+ 390 12.04236 0.00000 12.04236 0.00000
+ 391 12.29812 0.00000 12.29812 0.00000
+ 392 12.44901 0.00000 12.44901 0.00000
+ 393 12.45496 0.00000 12.45496 0.00000
+ 394 12.52659 0.00000 12.52659 0.00000
+ 395 12.60419 0.00000 12.60419 0.00000
+ 396 12.63275 0.00000 12.63275 0.00000
+ 397 12.65704 0.00000 12.65704 0.00000
+ 398 12.85888 0.00000 12.85888 0.00000
+ 399 13.00965 0.00000 13.00965 0.00000
+ 400 13.08360 0.00000 13.08360 0.00000
+ 401 13.23688 0.00000 13.23688 0.00000
+ 402 13.24248 0.00000 13.24248 0.00000
+ 403 13.53383 0.00000 13.53383 0.00000
+ 404 13.70786 0.00000 13.70786 0.00000
+ 405 13.71387 0.00000 13.71387 0.00000
+ 406 13.93182 0.00000 13.93182 0.00000
+ 407 13.99790 0.00000 13.99790 0.00000
+ 408 14.04573 0.00000 14.04573 0.00000
+ 409 14.05656 0.00000 14.05656 0.00000
+ 410 14.14585 0.00000 14.14585 0.00000
+ 411 14.15165 0.00000 14.15165 0.00000
+ 412 14.16497 0.00000 14.16497 0.00000
+ 413 14.38190 0.00000 14.38190 0.00000
+ 414 14.44048 0.00000 14.44048 0.00000
+ 415 14.55955 0.00000 14.55955 0.00000
+ 416 14.69773 0.00000 14.69773 0.00000
+ 417 14.73206 0.00000 14.73206 0.00000
+ 418 14.81818 0.00000 14.81818 0.00000
+ 419 14.88723 0.00000 14.88723 0.00000
+ 420 14.95135 0.00000 14.95135 0.00000
+ 421 14.95561 0.00000 14.95561 0.00000
+ 422 14.97022 0.00000 14.97022 0.00000
+ 423 15.15780 0.00000 15.15780 0.00000
+ 424 15.26998 0.00000 15.26998 0.00000
+ 425 15.35605 0.00000 15.35605 0.00000
+ 426 15.39079 0.00000 15.39079 0.00000
+ 427 15.44906 0.00000 15.44906 0.00000
+ 428 15.45354 0.00000 15.45354 0.00000
+ 429 15.51208 0.00000 15.51208 0.00000
+ 430 15.54018 0.00000 15.54018 0.00000
+ 431 15.54416 0.00000 15.54416 0.00000
+ 432 15.65486 0.00000 15.65486 0.00000
+ 433 15.68339 0.00000 15.68339 0.00000
+ 434 15.73202 0.00000 15.73202 0.00000
+ 435 15.84002 0.00000 15.84002 0.00000
+ 436 15.89786 0.00000 15.89786 0.00000
+ 437 15.94199 0.00000 15.94199 0.00000
+ 438 16.24835 0.00000 16.24835 0.00000
+ 439 16.31413 0.00000 16.31413 0.00000
+ 440 16.35979 0.00000 16.35979 0.00000
+ 441 16.38433 0.00000 16.38433 0.00000
+ 442 16.38701 0.00000 16.38701 0.00000
+ 443 16.48876 0.00000 16.48876 0.00000
+ 444 16.49039 0.00000 16.49039 0.00000
+ 445 16.49969 0.00000 16.49969 0.00000
+ 446 16.59523 0.00000 16.59523 0.00000
+ 447 16.60388 0.00000 16.60388 0.00000
+ 448 16.64073 0.00000 16.64073 0.00000
+ 449 16.66705 0.00000 16.66705 0.00000
+ 450 16.71785 0.00000 16.71785 0.00000
+ 451 16.74176 0.00000 16.74176 0.00000
+ 452 16.87146 0.00000 16.87146 0.00000
+ 453 16.97182 0.00000 16.97182 0.00000
+ 454 16.98632 0.00000 16.98632 0.00000
+ 455 16.99974 0.00000 16.99974 0.00000
+ 456 17.09471 0.00000 17.09471 0.00000
+ 457 17.10493 0.00000 17.10493 0.00000
+ 458 17.16424 0.00000 17.16424 0.00000
+ 459 17.19135 0.00000 17.19135 0.00000
+ 460 17.22268 0.00000 17.22265 0.00000
+ 461 17.22788 0.00000 17.22788 0.00000
+ 462 17.27609 0.00000 17.27609 0.00000
+ 463 17.36612 0.00000 17.36612 0.00000
+ 464 17.38459 0.00000 17.38459 0.00000
+ 465 17.54855 0.00000 17.54855 0.00000
+
+Fermi level: 8.15243
+
+Gap: 2.449 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03093 -0.04806 0.03714
+ 1 Mg 0.01779 0.10483 -0.00853
+ 2 Mg 0.00559 0.10076 0.06809
+ 3 Mg 0.06085 -0.17454 0.02921
+ 4 Mg -0.01779 -0.10484 0.00853
+ 5 Mg -0.16657 -0.06990 0.17965
+ 6 Mg -0.03093 0.04806 -0.03714
+ 7 Mg -0.02456 0.01264 0.05806
+ 8 Mg -0.24977 -0.00047 0.05019
+ 9 Mg -0.06086 0.17456 -0.02921
+ 10 Mg 0.11521 0.14462 -0.03171
+ 11 Mg -0.00559 -0.10075 -0.06808
+ 12 Mg 0.01166 -0.01076 -0.06283
+ 13 Mg 0.12052 -0.10477 -0.09844
+ 14 Mg -0.07429 0.04500 -0.12079
+ 15 Mg -0.10296 0.01131 -0.00133
+ 16 Mg -0.05715 -0.02646 -0.01296
+ 17 Mg -0.02747 0.04864 -0.03905
+ 18 Mg 0.03358 -0.02298 0.05379
+ 19 Mg -0.04750 -0.03674 0.08442
+ 20 Mg -0.02848 0.10848 -0.01838
+ 21 Mg 0.05661 0.04324 0.00984
+ 22 Mg 0.05513 0.02206 0.02598
+ 23 Mg -0.02803 -0.10455 -0.05569
+ 24 Mg -0.00831 -0.01957 -0.02105
+ 25 Mg 0.03113 -0.02840 -0.05826
+ 26 Mg 0.04254 -0.09465 -0.02478
+ 27 Mg 0.04751 0.03674 -0.08440
+ 28 Mg -0.03358 0.02300 -0.05378
+ 29 Mg 0.05715 0.02645 0.01296
+ 30 Mg 0.10297 -0.01130 0.00135
+ 31 Mg 0.07429 -0.04501 0.12079
+ 32 Mg -0.03801 0.17842 -0.04182
+ 33 Mg -0.03112 0.02841 0.05827
+ 34 Mg 0.00832 0.01955 0.02106
+ 35 Mg -0.05513 -0.02205 -0.02596
+ 36 Mg -0.05660 -0.04323 -0.00982
+ 37 Mg 0.02848 -0.10846 0.01838
+ 38 Mg 0.24977 0.00048 -0.05019
+ 39 Mg 0.02455 -0.01265 -0.05807
+ 40 Mg -0.04253 0.09464 0.02478
+ 41 Mg 0.16657 0.06990 -0.17965
+ 42 Mg -0.12053 0.10477 0.09843
+ 43 Mg -0.01165 0.01078 0.06284
+ 44 Mg 0.03802 -0.17840 0.04182
+ 45 Mg -0.11521 -0.14462 0.03170
+ 46 Mg 0.02748 -0.04864 0.03905
+ 47 Mg 0.02804 0.10455 0.05569
+ 48 Mg -0.00001 0.00000 -0.00001
+ 49 O 0.00807 0.07857 -0.08618
+ 50 O -0.00254 -0.09607 -0.02442
+ 51 O 0.00780 0.06553 -0.06354
+ 52 O 0.04273 0.07832 -0.04425
+ 53 O 0.11318 0.01913 -0.06249
+ 54 O 0.00000 0.00000 0.00001
+ 55 O -0.02254 -0.08623 0.05428
+ 56 O -0.04271 -0.07832 0.04424
+ 57 O 0.05189 0.01293 -0.02123
+ 58 O -0.01162 -0.00198 0.00640
+ 59 O 0.00000 -0.00001 -0.00000
+ 60 O -0.07808 0.06922 0.00125
+ 61 O 0.00253 0.09606 0.02442
+ 62 O 0.04681 0.00373 -0.03325
+ 63 O -0.00000 -0.00001 -0.00001
+ 64 O -0.00808 -0.07856 0.08617
+ 65 O 0.22498 0.03805 -0.12421
+ 66 O 0.07807 -0.06922 -0.00127
+ 67 O -0.06736 0.07540 -0.09894
+ 68 O -0.03665 -0.00649 -0.02037
+ 69 O -0.00779 -0.06554 0.06351
+ 70 O -0.06395 -0.01081 0.03532
+ 71 O 0.02253 0.08622 -0.05428
+ 72 O 0.00025 -0.03581 -0.01051
+ 73 O -0.00309 -0.00024 0.04234
+ 74 O -0.11318 -0.01913 0.06248
+ 75 O 0.09532 -0.06108 0.02909
+ 76 O 0.00000 -0.00001 0.00001
+ 77 O 0.07785 -0.05794 -0.02231
+ 78 O 0.00310 0.00023 -0.04232
+ 79 O -0.00025 0.03580 0.01051
+ 80 O 0.01161 0.00195 -0.00642
+ 81 O 0.07311 -0.05187 0.01885
+ 82 O 0.00001 -0.00000 0.00002
+ 83 O -0.00540 0.09472 0.02880
+ 84 O 0.03666 0.00648 0.02039
+ 85 O 0.06734 -0.07542 0.09888
+ 86 O 0.00001 0.00000 0.00001
+ 87 O -0.22499 -0.03801 0.12420
+ 88 O 0.00541 -0.09472 -0.02881
+ 89 O -0.04681 -0.00375 0.03325
+ 90 O -0.00000 -0.00001 -0.00000
+ 91 O 0.06396 0.01081 -0.03530
+ 92 O -0.07787 0.05793 0.02232
+ 93 O -0.05189 -0.01295 0.02124
+ 94 O -0.09532 0.06110 -0.02910
+ 95 O -0.07313 0.05186 -0.01887
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MgMO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.272994 0.131474 7.769088 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.564068 -2.172396 7.102063 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.183437 5.253157 7.781209 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.412507 2.915261 7.058128 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.845343 0.138772 7.841955 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.650774 0.588832 6.332178 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.554269 -2.165097 7.174929 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.003099 -1.726236 5.715781 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.482182 -1.287429 4.251662 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.024943 5.219232 7.885889 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.606596 5.656945 6.443225 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.745987 2.881336 7.162808 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.824141 3.354456 5.674183 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.826579 3.771891 4.273487 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.471268 0.526407 6.449110 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.899044 0.966966 4.992689 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.731796 1.434033 3.540783 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.213224 -1.715652 5.707047 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.583959 -1.323115 4.275520 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002196 -0.815371 2.814436 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.577698 5.674048 6.406615 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.115037 6.224183 5.274041 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.541505 6.535280 3.537236 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327823 3.317746 5.737499 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.862958 3.527422 4.454651 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.127996 4.024340 2.765585 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.035899 1.016137 4.976495 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439646 1.396406 3.590143 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.853492 1.904150 2.129059 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.169247 -0.852998 2.863796 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.538407 -0.385930 1.411890 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.033818 0.054629 -0.044532 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.219291 6.105669 4.990796 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.846721 6.724811 3.638995 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.144233 7.221730 1.949928 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.260231 4.213871 2.867343 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.833764 4.524969 1.130538 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.858973 5.075103 -0.002036 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.919632 1.868465 2.152917 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.434351 2.307271 0.688798 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.713904 -0.435102 1.428083 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.088224 -0.007797 0.072401 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.204498 6.977261 2.131092 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.542867 7.394696 0.730396 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.811786 4.643482 1.413783 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.325321 5.092206 -0.038646 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.536578 2.296687 0.697532 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703254 7.431405 0.667080 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.309179 -0.202107 4.644563 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.479007 7.768224 3.932372 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.410096 4.941884 4.641971 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.081259 2.610138 3.948964 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.787226 -0.133065 4.585707 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.811675 7.673483 3.881655 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.949817 8.139013 2.455615 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.243361 8.525249 1.124172 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.606930 4.957697 4.563814 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.044155 2.655416 3.895461 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.552070 2.980928 2.472206 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.071048 3.507808 1.087190 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.871729 0.783142 1.760016 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.796007 1.148734 0.399364 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.674570 8.093735 2.509118 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.943884 8.713152 0.958075 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.678500 6.397129 8.157637 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.691370 5.807267 1.762610 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014843 6.246011 0.356193 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.530400 3.075668 2.522924 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.000234 3.506072 1.073935 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.580954 1.295273 8.230244 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.224677 0.714101 1.818873 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.694733 1.216953 0.343194 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016811 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.505083 6.371813 8.227268 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.293947 6.839220 6.713773 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718492 7.243080 5.330645 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.325656 5.791456 1.840767 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.832854 6.233939 0.369106 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.484657 1.284411 8.013006 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.196401 1.737364 6.786380 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.662610 2.036001 5.446506 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.358556 -0.567700 6.005216 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.952794 6.850082 6.931011 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.352323 7.241344 5.317388 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296118 4.503140 6.048385 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.067633 1.762680 6.716749 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.524636 2.223903 5.280406 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.742717 -0.635918 6.061385 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.885873 4.515213 6.035474 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:37:07 60.126810 -2.06 -0.0000
+iter: 2 18:37:12 60.115965 -3.08 -2.90 -0.0000
+iter: 3 18:37:16 60.108469c -4.08 -2.89 -0.0000
+iter: 4 18:37:21 60.129595c -3.80 -2.83 -0.0000
+iter: 5 18:37:25 60.130244c -5.01 -3.39 -0.0000
+iter: 6 18:37:30 60.130737c -4.98 -3.48 -0.0000
+iter: 7 18:37:35 60.130581c -5.51 -3.90 -0.0000
+iter: 8 18:37:39 60.130814c -5.91 -3.83 -0.0000
+iter: 9 18:37:44 60.130820c -6.38 -4.18c -0.0000
+iter: 10 18:37:48 60.130809c -6.39 -4.37c +0.0000
+iter: 11 18:37:53 60.130828c -7.06 -4.40c +0.0000
+iter: 12 18:37:57 60.130829c -8.03c -4.99c +0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (-0.606546, -6.961001, -3.230073) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.969313
+Potential: +1791.060988
+External: +0.000000
+XC: -495.837976
+Entropy (-ST): -0.000027
+Local: +9.877142
+SIC: +0.000000
+--------------------------
+Free energy: +60.130815
+Extrapolated: +60.130829
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.93973 1.00000 -68.93973 1.00000
+ 1 -67.22450 1.00000 -67.22450 1.00000
+ 2 -67.22436 1.00000 -67.22436 1.00000
+ 3 -67.22405 1.00000 -67.22405 1.00000
+ 4 -67.22344 1.00000 -67.22344 1.00000
+ 5 -67.18818 1.00000 -67.18818 1.00000
+ 6 -67.18798 1.00000 -67.18798 1.00000
+ 7 -66.80966 1.00000 -66.80966 1.00000
+ 8 -66.80882 1.00000 -66.80882 1.00000
+ 9 -66.80832 1.00000 -66.80832 1.00000
+ 10 -66.80801 1.00000 -66.80801 1.00000
+ 11 -66.73104 1.00000 -66.73104 1.00000
+ 12 -66.73064 1.00000 -66.73064 1.00000
+ 13 -66.73014 1.00000 -66.73014 1.00000
+ 14 -66.73009 1.00000 -66.73009 1.00000
+ 15 -66.71331 1.00000 -66.71331 1.00000
+ 16 -66.71282 1.00000 -66.71282 1.00000
+ 17 -66.71078 1.00000 -66.71078 1.00000
+ 18 -66.71048 1.00000 -66.71048 1.00000
+ 19 -66.70542 1.00000 -66.70542 1.00000
+ 20 -66.70492 1.00000 -66.70492 1.00000
+ 21 -66.70448 1.00000 -66.70448 1.00000
+ 22 -66.70446 1.00000 -66.70446 1.00000
+ 23 -66.70088 1.00000 -66.70088 1.00000
+ 24 -66.69985 1.00000 -66.69985 1.00000
+ 25 -66.69884 1.00000 -66.69884 1.00000
+ 26 -66.69815 1.00000 -66.69815 1.00000
+ 27 -66.66578 1.00000 -66.66578 1.00000
+ 28 -66.66406 1.00000 -66.66406 1.00000
+ 29 -66.66396 1.00000 -66.66396 1.00000
+ 30 -66.66268 1.00000 -66.66268 1.00000
+ 31 -66.65976 1.00000 -66.65976 1.00000
+ 32 -66.65949 1.00000 -66.65949 1.00000
+ 33 -66.65904 1.00000 -66.65904 1.00000
+ 34 -66.65894 1.00000 -66.65894 1.00000
+ 35 -66.59140 1.00000 -66.59140 1.00000
+ 36 -66.59091 1.00000 -66.59091 1.00000
+ 37 -66.59060 1.00000 -66.59060 1.00000
+ 38 -66.59052 1.00000 -66.59052 1.00000
+ 39 -66.54442 1.00000 -66.54442 1.00000
+ 40 -66.54421 1.00000 -66.54421 1.00000
+ 41 -66.51990 1.00000 -66.51990 1.00000
+ 42 -66.51964 1.00000 -66.51964 1.00000
+ 43 -66.45843 1.00000 -66.45843 1.00000
+ 44 -66.45838 1.00000 -66.45838 1.00000
+ 45 -66.45719 1.00000 -66.45719 1.00000
+ 46 -66.45663 1.00000 -66.45663 1.00000
+ 47 -66.45500 1.00000 -66.45500 1.00000
+ 48 -66.45493 1.00000 -66.45493 1.00000
+ 49 -35.69126 1.00000 -35.69126 1.00000
+ 50 -35.68521 1.00000 -35.68521 1.00000
+ 51 -35.68146 1.00000 -35.68146 1.00000
+ 52 -34.02375 1.00000 -34.02375 1.00000
+ 53 -34.02043 1.00000 -34.02043 1.00000
+ 54 -34.01698 1.00000 -34.01698 1.00000
+ 55 -34.01652 1.00000 -34.01652 1.00000
+ 56 -33.98902 1.00000 -33.98902 1.00000
+ 57 -33.98395 1.00000 -33.98395 1.00000
+ 58 -33.93704 1.00000 -33.93704 1.00000
+ 59 -33.93701 1.00000 -33.93701 1.00000
+ 60 -33.93648 1.00000 -33.93648 1.00000
+ 61 -33.93593 1.00000 -33.93593 1.00000
+ 62 -33.93309 1.00000 -33.93309 1.00000
+ 63 -33.92928 1.00000 -33.92928 1.00000
+ 64 -33.92921 1.00000 -33.92921 1.00000
+ 65 -33.92562 1.00000 -33.92562 1.00000
+ 66 -33.90046 1.00000 -33.90046 1.00000
+ 67 -33.90015 1.00000 -33.90015 1.00000
+ 68 -33.89116 1.00000 -33.89116 1.00000
+ 69 -33.89107 1.00000 -33.89107 1.00000
+ 70 -33.57129 1.00000 -33.57129 1.00000
+ 71 -33.56853 1.00000 -33.56853 1.00000
+ 72 -33.56578 1.00000 -33.56578 1.00000
+ 73 -33.56406 1.00000 -33.56406 1.00000
+ 74 -33.56126 1.00000 -33.56126 1.00000
+ 75 -33.55698 1.00000 -33.55698 1.00000
+ 76 -33.54085 1.00000 -33.54085 1.00000
+ 77 -33.54065 1.00000 -33.54065 1.00000
+ 78 -33.53986 1.00000 -33.53986 1.00000
+ 79 -33.53379 1.00000 -33.53379 1.00000
+ 80 -33.53284 1.00000 -33.53284 1.00000
+ 81 -33.53224 1.00000 -33.53224 1.00000
+ 82 -33.50116 1.00000 -33.50116 1.00000
+ 83 -33.49802 1.00000 -33.49802 1.00000
+ 84 -33.48871 1.00000 -33.48871 1.00000
+ 85 -33.48795 1.00000 -33.48795 1.00000
+ 86 -33.48295 1.00000 -33.48295 1.00000
+ 87 -33.48171 1.00000 -33.48171 1.00000
+ 88 -33.47696 1.00000 -33.47696 1.00000
+ 89 -33.47579 1.00000 -33.47579 1.00000
+ 90 -33.47471 1.00000 -33.47471 1.00000
+ 91 -33.47409 1.00000 -33.47409 1.00000
+ 92 -33.47251 1.00000 -33.47251 1.00000
+ 93 -33.47063 1.00000 -33.47063 1.00000
+ 94 -33.47058 1.00000 -33.47058 1.00000
+ 95 -33.47027 1.00000 -33.47027 1.00000
+ 96 -33.46813 1.00000 -33.46813 1.00000
+ 97 -33.46757 1.00000 -33.46757 1.00000
+ 98 -33.46711 1.00000 -33.46711 1.00000
+ 99 -33.46679 1.00000 -33.46679 1.00000
+ 100 -33.46029 1.00000 -33.46029 1.00000
+ 101 -33.45738 1.00000 -33.45738 1.00000
+ 102 -33.45693 1.00000 -33.45693 1.00000
+ 103 -33.45153 1.00000 -33.45153 1.00000
+ 104 -33.45035 1.00000 -33.45035 1.00000
+ 105 -33.44883 1.00000 -33.44883 1.00000
+ 106 -33.44845 1.00000 -33.44845 1.00000
+ 107 -33.44653 1.00000 -33.44653 1.00000
+ 108 -33.44620 1.00000 -33.44620 1.00000
+ 109 -33.44522 1.00000 -33.44522 1.00000
+ 110 -33.44342 1.00000 -33.44342 1.00000
+ 111 -33.44236 1.00000 -33.44236 1.00000
+ 112 -33.44195 1.00000 -33.44195 1.00000
+ 113 -33.44027 1.00000 -33.44027 1.00000
+ 114 -33.43950 1.00000 -33.43950 1.00000
+ 115 -33.43883 1.00000 -33.43883 1.00000
+ 116 -33.43739 1.00000 -33.43739 1.00000
+ 117 -33.43509 1.00000 -33.43509 1.00000
+ 118 -33.43459 1.00000 -33.43459 1.00000
+ 119 -33.43356 1.00000 -33.43356 1.00000
+ 120 -33.42993 1.00000 -33.42993 1.00000
+ 121 -33.42859 1.00000 -33.42859 1.00000
+ 122 -33.42778 1.00000 -33.42778 1.00000
+ 123 -33.42386 1.00000 -33.42386 1.00000
+ 124 -33.42189 1.00000 -33.42189 1.00000
+ 125 -33.42164 1.00000 -33.42164 1.00000
+ 126 -33.42083 1.00000 -33.42083 1.00000
+ 127 -33.42062 1.00000 -33.42062 1.00000
+ 128 -33.42047 1.00000 -33.42047 1.00000
+ 129 -33.41831 1.00000 -33.41831 1.00000
+ 130 -33.41780 1.00000 -33.41780 1.00000
+ 131 -33.41414 1.00000 -33.41414 1.00000
+ 132 -33.41225 1.00000 -33.41225 1.00000
+ 133 -33.40934 1.00000 -33.40934 1.00000
+ 134 -33.40777 1.00000 -33.40777 1.00000
+ 135 -33.40710 1.00000 -33.40710 1.00000
+ 136 -33.40061 1.00000 -33.40061 1.00000
+ 137 -33.39767 1.00000 -33.39767 1.00000
+ 138 -33.39520 1.00000 -33.39520 1.00000
+ 139 -33.39449 1.00000 -33.39449 1.00000
+ 140 -33.39343 1.00000 -33.39343 1.00000
+ 141 -33.39229 1.00000 -33.39229 1.00000
+ 142 -33.38967 1.00000 -33.38967 1.00000
+ 143 -33.38953 1.00000 -33.38953 1.00000
+ 144 -33.38905 1.00000 -33.38905 1.00000
+ 145 -33.38830 1.00000 -33.38830 1.00000
+ 146 -33.38773 1.00000 -33.38773 1.00000
+ 147 -33.38349 1.00000 -33.38349 1.00000
+ 148 -33.37986 1.00000 -33.37986 1.00000
+ 149 -33.37919 1.00000 -33.37919 1.00000
+ 150 -33.37914 1.00000 -33.37914 1.00000
+ 151 -33.37829 1.00000 -33.37829 1.00000
+ 152 -33.36850 1.00000 -33.36850 1.00000
+ 153 -33.36330 1.00000 -33.36330 1.00000
+ 154 -33.33013 1.00000 -33.33013 1.00000
+ 155 -33.32971 1.00000 -33.32971 1.00000
+ 156 -33.32940 1.00000 -33.32940 1.00000
+ 157 -33.32871 1.00000 -33.32871 1.00000
+ 158 -33.32544 1.00000 -33.32544 1.00000
+ 159 -33.32479 1.00000 -33.32479 1.00000
+ 160 -33.32445 1.00000 -33.32445 1.00000
+ 161 -33.32434 1.00000 -33.32434 1.00000
+ 162 -33.32239 1.00000 -33.32239 1.00000
+ 163 -33.32201 1.00000 -33.32201 1.00000
+ 164 -33.32175 1.00000 -33.32175 1.00000
+ 165 -33.32124 1.00000 -33.32124 1.00000
+ 166 -33.28333 1.00000 -33.28333 1.00000
+ 167 -33.28263 1.00000 -33.28263 1.00000
+ 168 -33.28041 1.00000 -33.28041 1.00000
+ 169 -33.27911 1.00000 -33.27911 1.00000
+ 170 -33.27736 1.00000 -33.27736 1.00000
+ 171 -33.27692 1.00000 -33.27692 1.00000
+ 172 -33.26067 1.00000 -33.26067 1.00000
+ 173 -33.25999 1.00000 -33.25999 1.00000
+ 174 -33.25814 1.00000 -33.25814 1.00000
+ 175 -33.25776 1.00000 -33.25776 1.00000
+ 176 -33.24889 1.00000 -33.24889 1.00000
+ 177 -33.24748 1.00000 -33.24748 1.00000
+ 178 -33.20726 1.00000 -33.20726 1.00000
+ 179 -33.20539 1.00000 -33.20539 1.00000
+ 180 -33.19931 1.00000 -33.19931 1.00000
+ 181 -33.19914 1.00000 -33.19914 1.00000
+ 182 -33.19638 1.00000 -33.19638 1.00000
+ 183 -33.19623 1.00000 -33.19623 1.00000
+ 184 -33.19592 1.00000 -33.19592 1.00000
+ 185 -33.19562 1.00000 -33.19562 1.00000
+ 186 -33.19373 1.00000 -33.19373 1.00000
+ 187 -33.19367 1.00000 -33.19367 1.00000
+ 188 -33.18795 1.00000 -33.18795 1.00000
+ 189 -33.18741 1.00000 -33.18741 1.00000
+ 190 -33.18574 1.00000 -33.18574 1.00000
+ 191 -33.18565 1.00000 -33.18565 1.00000
+ 192 -33.18535 1.00000 -33.18535 1.00000
+ 193 -33.18448 1.00000 -33.18448 1.00000
+ 194 -33.17677 1.00000 -33.17677 1.00000
+ 195 -33.17670 1.00000 -33.17670 1.00000
+ 196 -14.35245 1.00000 -14.35245 1.00000
+ 197 -13.92751 1.00000 -13.92751 1.00000
+ 198 -13.87332 1.00000 -13.87332 1.00000
+ 199 -13.86083 1.00000 -13.86083 1.00000
+ 200 -13.84537 1.00000 -13.84537 1.00000
+ 201 -13.83943 1.00000 -13.83943 1.00000
+ 202 -13.81585 1.00000 -13.81585 1.00000
+ 203 -13.75829 1.00000 -13.75829 1.00000
+ 204 -13.73929 1.00000 -13.73929 1.00000
+ 205 -13.71898 1.00000 -13.71898 1.00000
+ 206 -13.68666 1.00000 -13.68666 1.00000
+ 207 -13.67164 1.00000 -13.67164 1.00000
+ 208 -13.59165 1.00000 -13.59165 1.00000
+ 209 -13.57700 1.00000 -13.57700 1.00000
+ 210 -13.53837 1.00000 -13.53837 1.00000
+ 211 -13.52454 1.00000 -13.52454 1.00000
+ 212 -13.49877 1.00000 -13.49877 1.00000
+ 213 -13.44477 1.00000 -13.44477 1.00000
+ 214 -13.40824 1.00000 -13.40824 1.00000
+ 215 -13.36111 1.00000 -13.36111 1.00000
+ 216 -13.35491 1.00000 -13.35491 1.00000
+ 217 -13.34045 1.00000 -13.34045 1.00000
+ 218 -13.33555 1.00000 -13.33555 1.00000
+ 219 -13.32937 1.00000 -13.32937 1.00000
+ 220 -13.31250 1.00000 -13.31250 1.00000
+ 221 -13.30725 1.00000 -13.30725 1.00000
+ 222 -13.28702 1.00000 -13.28702 1.00000
+ 223 -13.28131 1.00000 -13.28131 1.00000
+ 224 -13.24113 1.00000 -13.24113 1.00000
+ 225 -13.23999 1.00000 -13.23999 1.00000
+ 226 -13.21873 1.00000 -13.21873 1.00000
+ 227 -13.20762 1.00000 -13.20762 1.00000
+ 228 -13.19977 1.00000 -13.19977 1.00000
+ 229 -13.18786 1.00000 -13.18786 1.00000
+ 230 -13.18766 1.00000 -13.18766 1.00000
+ 231 -13.16809 1.00000 -13.16809 1.00000
+ 232 -13.15047 1.00000 -13.15047 1.00000
+ 233 -13.14167 1.00000 -13.14167 1.00000
+ 234 -13.12675 1.00000 -13.12675 1.00000
+ 235 -13.12025 1.00000 -13.12025 1.00000
+ 236 -13.10726 1.00000 -13.10726 1.00000
+ 237 -13.10337 1.00000 -13.10337 1.00000
+ 238 -13.10313 1.00000 -13.10313 1.00000
+ 239 -13.06022 1.00000 -13.06022 1.00000
+ 240 -13.03696 1.00000 -13.03696 1.00000
+ 241 -13.02720 1.00000 -13.02720 1.00000
+ 242 -12.97867 1.00000 -12.97867 1.00000
+ 243 0.43767 1.00000 0.43767 1.00000
+ 244 0.45369 1.00000 0.45369 1.00000
+ 245 0.45488 1.00000 0.45488 1.00000
+ 246 0.53409 1.00000 0.53409 1.00000
+ 247 0.93463 1.00000 0.93463 1.00000
+ 248 0.94160 1.00000 0.94160 1.00000
+ 249 0.94407 1.00000 0.94407 1.00000
+ 250 0.95164 1.00000 0.95164 1.00000
+ 251 1.25222 1.00000 1.25222 1.00000
+ 252 1.28437 1.00000 1.28437 1.00000
+ 253 1.37339 1.00000 1.37339 1.00000
+ 254 1.40927 1.00000 1.40927 1.00000
+ 255 1.41545 1.00000 1.41545 1.00000
+ 256 1.48845 1.00000 1.48845 1.00000
+ 257 1.50749 1.00000 1.50749 1.00000
+ 258 1.51622 1.00000 1.51622 1.00000
+ 259 1.54682 1.00000 1.54682 1.00000
+ 260 1.59181 1.00000 1.59181 1.00000
+ 261 1.59273 1.00000 1.59273 1.00000
+ 262 1.61174 1.00000 1.61174 1.00000
+ 263 1.62926 1.00000 1.62926 1.00000
+ 264 1.65595 1.00000 1.65595 1.00000
+ 265 1.65611 1.00000 1.65611 1.00000
+ 266 1.66508 1.00000 1.66508 1.00000
+ 267 1.68024 1.00000 1.68024 1.00000
+ 268 1.70870 1.00000 1.70870 1.00000
+ 269 1.74549 1.00000 1.74549 1.00000
+ 270 1.77386 1.00000 1.77386 1.00000
+ 271 1.81640 1.00000 1.81640 1.00000
+ 272 1.85303 1.00000 1.85303 1.00000
+ 273 1.85619 1.00000 1.85619 1.00000
+ 274 1.87816 1.00000 1.87816 1.00000
+ 275 1.88333 1.00000 1.88333 1.00000
+ 276 1.99805 1.00000 1.99805 1.00000
+ 277 2.08419 1.00000 2.08419 1.00000
+ 278 2.11070 1.00000 2.11070 1.00000
+ 279 2.15436 1.00000 2.15436 1.00000
+ 280 2.18732 1.00000 2.18732 1.00000
+ 281 2.20470 1.00000 2.20470 1.00000
+ 282 2.26598 1.00000 2.26598 1.00000
+ 283 2.30495 1.00000 2.30495 1.00000
+ 284 2.40000 1.00000 2.40000 1.00000
+ 285 2.44686 1.00000 2.44686 1.00000
+ 286 2.48390 1.00000 2.48390 1.00000
+ 287 2.51751 1.00000 2.51751 1.00000
+ 288 2.51901 1.00000 2.51901 1.00000
+ 289 2.56011 1.00000 2.56011 1.00000
+ 290 2.57501 1.00000 2.57501 1.00000
+ 291 2.61322 1.00000 2.61322 1.00000
+ 292 2.68593 1.00000 2.68593 1.00000
+ 293 2.73117 1.00000 2.73117 1.00000
+ 294 2.73654 1.00000 2.73654 1.00000
+ 295 2.80383 1.00000 2.80383 1.00000
+ 296 2.83354 1.00000 2.83354 1.00000
+ 297 2.86897 1.00000 2.86897 1.00000
+ 298 2.89537 1.00000 2.89537 1.00000
+ 299 2.99083 1.00000 2.99083 1.00000
+ 300 3.03730 1.00000 3.03730 1.00000
+ 301 3.04837 1.00000 3.04837 1.00000
+ 302 3.17546 1.00000 3.17546 1.00000
+ 303 3.24809 1.00000 3.24809 1.00000
+ 304 3.27111 1.00000 3.27111 1.00000
+ 305 3.38336 1.00000 3.38336 1.00000
+ 306 3.39475 1.00000 3.39475 1.00000
+ 307 3.44877 1.00000 3.44877 1.00000
+ 308 3.44945 1.00000 3.44945 1.00000
+ 309 3.50817 1.00000 3.50817 1.00000
+ 310 3.61835 1.00000 3.61835 1.00000
+ 311 3.64190 1.00000 3.64190 1.00000
+ 312 3.67488 1.00000 3.67488 1.00000
+ 313 3.74994 1.00000 3.74994 1.00000
+ 314 4.01045 1.00000 4.01045 1.00000
+ 315 4.04290 1.00000 4.04290 1.00000
+ 316 4.07084 1.00000 4.07084 1.00000
+ 317 4.12958 1.00000 4.12958 1.00000
+ 318 4.13071 1.00000 4.13071 1.00000
+ 319 4.13594 1.00000 4.13594 1.00000
+ 320 4.15091 1.00000 4.15091 1.00000
+ 321 4.15566 1.00000 4.15566 1.00000
+ 322 4.18029 1.00000 4.18029 1.00000
+ 323 4.19805 1.00000 4.19805 1.00000
+ 324 4.22229 1.00000 4.22229 1.00000
+ 325 4.23668 1.00000 4.23668 1.00000
+ 326 4.24779 1.00000 4.24779 1.00000
+ 327 4.26936 1.00000 4.26936 1.00000
+ 328 4.32339 1.00000 4.32339 1.00000
+ 329 4.35515 1.00000 4.35515 1.00000
+ 330 4.36067 1.00000 4.36067 1.00000
+ 331 4.37129 1.00000 4.37129 1.00000
+ 332 4.39722 1.00000 4.39722 1.00000
+ 333 4.40868 1.00000 4.40868 1.00000
+ 334 4.41371 1.00000 4.41371 1.00000
+ 335 4.41564 1.00000 4.41564 1.00000
+ 336 4.42409 1.00000 4.42409 1.00000
+ 337 4.45203 1.00000 4.45203 1.00000
+ 338 4.45527 1.00000 4.45527 1.00000
+ 339 4.47050 1.00000 4.47050 1.00000
+ 340 4.48328 1.00000 4.48328 1.00000
+ 341 4.49253 1.00000 4.49253 1.00000
+ 342 4.50742 1.00000 4.50742 1.00000
+ 343 4.53395 1.00000 4.53395 1.00000
+ 344 4.54477 1.00000 4.54477 1.00000
+ 345 4.57437 1.00000 4.57437 1.00000
+ 346 4.57628 1.00000 4.57628 1.00000
+ 347 4.58218 1.00000 4.58218 1.00000
+ 348 4.63847 1.00000 4.63847 1.00000
+ 349 4.65050 1.00000 4.65050 1.00000
+ 350 4.66274 1.00000 4.66274 1.00000
+ 351 4.68118 1.00000 4.68118 1.00000
+ 352 4.69516 1.00000 4.69516 1.00000
+ 353 4.73776 1.00000 4.73776 1.00000
+ 354 4.74292 1.00000 4.74292 1.00000
+ 355 4.75955 1.00000 4.75955 1.00000
+ 356 4.76415 1.00000 4.76415 1.00000
+ 357 4.77549 1.00000 4.77549 1.00000
+ 358 4.78077 1.00000 4.78077 1.00000
+ 359 4.80703 1.00000 4.80703 1.00000
+ 360 4.82576 1.00000 4.82576 1.00000
+ 361 4.85378 1.00000 4.85378 1.00000
+ 362 4.85926 1.00000 4.85926 1.00000
+ 363 4.92443 1.00000 4.92443 1.00000
+ 364 4.98285 1.00000 4.98285 1.00000
+ 365 4.98689 1.00000 4.98689 1.00000
+ 366 4.99088 1.00000 4.99088 1.00000
+ 367 4.99842 1.00000 4.99842 1.00000
+ 368 5.01453 1.00000 5.01453 1.00000
+ 369 5.01646 1.00000 5.01646 1.00000
+ 370 5.07665 1.00000 5.07665 1.00000
+ 371 5.08086 1.00000 5.08086 1.00000
+ 372 5.11756 1.00000 5.11756 1.00000
+ 373 5.19905 1.00000 5.19905 1.00000
+ 374 5.19972 1.00000 5.19972 1.00000
+ 375 5.22686 1.00000 5.22686 1.00000
+ 376 5.23956 1.00000 5.23956 1.00000
+ 377 5.29700 1.00000 5.29700 1.00000
+ 378 5.30286 1.00000 5.30286 1.00000
+ 379 5.34207 1.00000 5.34207 1.00000
+ 380 5.43844 1.00000 5.43844 1.00000
+ 381 5.44221 1.00000 5.44221 1.00000
+ 382 5.45688 1.00000 5.45688 1.00000
+ 383 5.47624 1.00000 5.47624 1.00000
+ 384 6.95628 0.99999 6.95628 0.99999
+ 385 9.39078 0.00001 9.39078 0.00001
+ 386 10.33947 0.00000 10.33947 0.00000
+ 387 10.46713 0.00000 10.46713 0.00000
+ 388 10.62594 0.00000 10.62594 0.00000
+ 389 11.81406 0.00000 11.81406 0.00000
+ 390 12.04815 0.00000 12.04815 0.00000
+ 391 12.31650 0.00000 12.31650 0.00000
+ 392 12.43851 0.00000 12.43851 0.00000
+ 393 12.44864 0.00000 12.44864 0.00000
+ 394 12.54469 0.00000 12.54469 0.00000
+ 395 12.63318 0.00000 12.63318 0.00000
+ 396 12.67425 0.00000 12.67425 0.00000
+ 397 12.68512 0.00000 12.68512 0.00000
+ 398 12.86701 0.00000 12.86701 0.00000
+ 399 13.01448 0.00000 13.01448 0.00000
+ 400 13.06519 0.00000 13.06519 0.00000
+ 401 13.26863 0.00000 13.26863 0.00000
+ 402 13.26906 0.00000 13.26906 0.00000
+ 403 13.52840 0.00000 13.52840 0.00000
+ 404 13.73119 0.00000 13.73119 0.00000
+ 405 13.75528 0.00000 13.75528 0.00000
+ 406 13.98233 0.00000 13.98233 0.00000
+ 407 14.03111 0.00000 14.03111 0.00000
+ 408 14.05228 0.00000 14.05228 0.00000
+ 409 14.07770 0.00000 14.07770 0.00000
+ 410 14.12671 0.00000 14.12671 0.00000
+ 411 14.13728 0.00000 14.13728 0.00000
+ 412 14.17451 0.00000 14.17451 0.00000
+ 413 14.39522 0.00000 14.39522 0.00000
+ 414 14.47776 0.00000 14.47776 0.00000
+ 415 14.54417 0.00000 14.54417 0.00000
+ 416 14.73089 0.00000 14.73089 0.00000
+ 417 14.73286 0.00000 14.73286 0.00000
+ 418 14.83734 0.00000 14.83734 0.00000
+ 419 14.90017 0.00000 14.90017 0.00000
+ 420 14.93667 0.00000 14.93667 0.00000
+ 421 15.00615 0.00000 15.00615 0.00000
+ 422 15.01866 0.00000 15.01866 0.00000
+ 423 15.15956 0.00000 15.15956 0.00000
+ 424 15.27791 0.00000 15.27791 0.00000
+ 425 15.31634 0.00000 15.31634 0.00000
+ 426 15.40691 0.00000 15.40691 0.00000
+ 427 15.46298 0.00000 15.46298 0.00000
+ 428 15.46754 0.00000 15.46754 0.00000
+ 429 15.48766 0.00000 15.48766 0.00000
+ 430 15.53039 0.00000 15.53039 0.00000
+ 431 15.56743 0.00000 15.56743 0.00000
+ 432 15.67244 0.00000 15.67244 0.00000
+ 433 15.68674 0.00000 15.68674 0.00000
+ 434 15.75358 0.00000 15.75358 0.00000
+ 435 15.87674 0.00000 15.87674 0.00000
+ 436 15.90390 0.00000 15.90390 0.00000
+ 437 15.97153 0.00000 15.97153 0.00000
+ 438 16.27051 0.00000 16.27051 0.00000
+ 439 16.33433 0.00000 16.33433 0.00000
+ 440 16.33902 0.00000 16.33902 0.00000
+ 441 16.38444 0.00000 16.38444 0.00000
+ 442 16.38790 0.00000 16.38790 0.00000
+ 443 16.48244 0.00000 16.48244 0.00000
+ 444 16.49515 0.00000 16.49515 0.00000
+ 445 16.49802 0.00000 16.49802 0.00000
+ 446 16.56237 0.00000 16.56237 0.00000
+ 447 16.60049 0.00000 16.60049 0.00000
+ 448 16.64258 0.00000 16.64258 0.00000
+ 449 16.70500 0.00000 16.70500 0.00000
+ 450 16.73493 0.00000 16.73493 0.00000
+ 451 16.77254 0.00000 16.77254 0.00000
+ 452 16.88811 0.00000 16.88811 0.00000
+ 453 16.98815 0.00000 16.98815 0.00000
+ 454 17.01161 0.00000 17.01161 0.00000
+ 455 17.01876 0.00000 17.01876 0.00000
+ 456 17.09306 0.00000 17.09306 0.00000
+ 457 17.11316 0.00000 17.11316 0.00000
+ 458 17.16811 0.00000 17.16811 0.00000
+ 459 17.17394 0.00000 17.17394 0.00000
+ 460 17.18296 0.00000 17.18296 0.00000
+ 461 17.19333 0.00000 17.19333 0.00000
+ 462 17.26395 0.00000 17.26395 0.00000
+ 463 17.32035 0.00000 17.32035 0.00000
+ 464 17.35655 0.00000 17.35655 0.00000
+ 465 17.50684 0.00000 17.50685 0.00000
+
+Fermi level: 8.17352
+
+Gap: 2.435 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01546 -0.01862 0.00870
+ 1 Mg 0.00997 0.02345 -0.00785
+ 2 Mg 0.00912 0.01856 0.00906
+ 3 Mg 0.01899 -0.04337 -0.00210
+ 4 Mg -0.00997 -0.02345 0.00785
+ 5 Mg -0.03491 -0.01957 0.03870
+ 6 Mg -0.01546 0.01862 -0.00870
+ 7 Mg 0.00711 -0.00064 0.01410
+ 8 Mg -0.05446 0.00446 0.01064
+ 9 Mg -0.01899 0.04337 0.00210
+ 10 Mg 0.03943 0.03190 -0.02434
+ 11 Mg -0.00912 -0.01855 -0.00906
+ 12 Mg 0.01011 0.00535 -0.01695
+ 13 Mg 0.04796 -0.01713 -0.02391
+ 14 Mg -0.01510 -0.00233 -0.02807
+ 15 Mg -0.03261 0.00571 -0.00828
+ 16 Mg -0.00828 0.00045 -0.01346
+ 17 Mg -0.00419 0.02053 -0.01492
+ 18 Mg 0.01038 0.00084 0.01907
+ 19 Mg -0.00800 -0.01257 0.03070
+ 20 Mg -0.00127 0.03484 0.00837
+ 21 Mg 0.03247 0.01830 0.00759
+ 22 Mg 0.02044 -0.00018 0.00009
+ 23 Mg 0.00176 -0.01671 -0.01507
+ 24 Mg -0.00218 0.00973 -0.00096
+ 25 Mg 0.01459 -0.01034 -0.03357
+ 26 Mg 0.01743 -0.01882 -0.00727
+ 27 Mg 0.00800 0.01257 -0.03070
+ 28 Mg -0.01038 -0.00084 -0.01907
+ 29 Mg 0.00828 -0.00045 0.01346
+ 30 Mg 0.03261 -0.00570 0.00828
+ 31 Mg 0.01510 0.00233 0.02807
+ 32 Mg 0.00024 0.04662 -0.00852
+ 33 Mg -0.01459 0.01034 0.03357
+ 34 Mg 0.00218 -0.00974 0.00097
+ 35 Mg -0.02044 0.00018 -0.00008
+ 36 Mg -0.03247 -0.01829 -0.00759
+ 37 Mg 0.00127 -0.03484 -0.00837
+ 38 Mg 0.05446 -0.00446 -0.01064
+ 39 Mg -0.00712 0.00064 -0.01410
+ 40 Mg -0.01743 0.01882 0.00728
+ 41 Mg 0.03491 0.01957 -0.03870
+ 42 Mg -0.04796 0.01713 0.02391
+ 43 Mg -0.01010 -0.00534 0.01695
+ 44 Mg -0.00024 -0.04662 0.00851
+ 45 Mg -0.03943 -0.03190 0.02434
+ 46 Mg 0.00419 -0.02053 0.01492
+ 47 Mg -0.00176 0.01672 0.01507
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O 0.02209 0.02691 -0.01679
+ 50 O -0.00029 -0.01642 -0.00028
+ 51 O 0.01684 0.02491 0.00644
+ 52 O 0.01567 0.02274 -0.00146
+ 53 O 0.04428 0.00748 -0.02445
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.00772 -0.04138 0.01627
+ 56 O -0.01566 -0.02274 0.00146
+ 57 O -0.00328 0.00099 0.00492
+ 58 O 0.03405 0.00575 -0.01880
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O -0.02011 0.03928 -0.00944
+ 61 O 0.00029 0.01642 0.00028
+ 62 O -0.00546 -0.00248 -0.00009
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.02210 -0.02691 0.01679
+ 65 O 0.01178 0.00200 -0.00650
+ 66 O 0.02011 -0.03928 0.00943
+ 67 O -0.02034 0.01854 -0.03117
+ 68 O -0.02533 0.00900 0.00391
+ 69 O -0.01684 -0.02491 -0.00645
+ 70 O -0.02335 -0.00395 0.01289
+ 71 O -0.00772 0.04138 -0.01628
+ 72 O -0.01483 -0.01883 -0.03262
+ 73 O -0.01362 -0.01559 0.01760
+ 74 O -0.04428 -0.00748 0.02444
+ 75 O 0.03177 -0.01780 -0.01295
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O 0.01480 -0.01759 -0.01536
+ 78 O 0.01362 0.01559 -0.01759
+ 79 O 0.01483 0.01882 0.03262
+ 80 O -0.03405 -0.00576 0.01880
+ 81 O 0.00939 -0.02048 -0.02094
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.00408 0.01568 0.00269
+ 84 O 0.02533 -0.00900 -0.00391
+ 85 O 0.02034 -0.01855 0.03116
+ 86 O 0.00000 0.00000 0.00000
+ 87 O -0.01178 -0.00199 0.00650
+ 88 O 0.00408 -0.01568 -0.00269
+ 89 O 0.00546 0.00247 0.00009
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.02335 0.00395 -0.01289
+ 92 O -0.01481 0.01759 0.01537
+ 93 O 0.00329 -0.00100 -0.00492
+ 94 O -0.03177 0.01781 0.01295
+ 95 O -0.00940 0.02047 0.02093
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg OMgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.272713 0.131110 7.768970 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.563728 -2.172227 7.101685 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182970 5.253021 7.781166 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.412453 2.914801 7.058018 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.845003 0.138604 7.842332 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.650840 0.588540 6.332488 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.553987 -2.164733 7.175047 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.003478 -1.726245 5.715828 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.482546 -1.287210 4.251590 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.024997 5.219691 7.885999 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.605868 5.657276 6.442452 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.745520 2.881472 7.162852 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.823948 3.354579 5.674290 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.827667 3.771867 4.273259 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.471190 0.526342 6.448948 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.898420 0.967401 4.992551 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.731649 1.434131 3.540445 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.213370 -1.715215 5.706929 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.584150 -1.322717 4.275988 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002284 -0.815927 2.814967 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578032 5.674531 6.407367 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.114050 6.224441 5.274108 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.541466 6.535196 3.537001 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.328058 3.318000 5.737155 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.862767 3.528457 4.454621 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.127493 4.024334 2.764694 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.036424 1.016114 4.976396 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439734 1.396962 3.589612 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.853301 1.903752 2.128591 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.169099 -0.853096 2.864134 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.539031 -0.386366 1.412028 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.033739 0.054694 -0.044370 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.219293 6.106138 4.990876 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.846218 6.724817 3.639885 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.144041 7.220695 1.949958 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.260192 4.213955 2.867578 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.832776 4.524711 1.130471 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859306 5.074620 -0.002788 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.919996 1.868245 2.152989 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.433973 2.307281 0.688751 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.713378 -0.435079 1.428183 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.088291 -0.007505 0.072091 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.203410 6.977285 2.131321 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.542674 7.394573 0.730289 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.811784 4.643013 1.413703 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.324594 5.091876 -0.037873 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.536433 2.296251 0.697650 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703019 7.431151 0.667424 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.309828 -0.201186 4.644677 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.478362 7.768781 3.932794 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.410705 4.942326 4.642503 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.082388 2.610462 3.949113 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.787182 -0.133058 4.585682 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.811313 7.672396 3.881854 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.948689 8.138689 2.455466 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.243070 8.525427 1.123907 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.605613 4.957919 4.563086 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.043896 2.656521 3.895206 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.552715 2.980371 2.471785 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.071167 3.507601 1.087551 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.872377 0.782221 1.759902 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.795331 1.148620 0.399737 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.674830 8.092631 2.509373 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.943812 8.712632 0.958045 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.678295 6.397374 8.158376 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.691979 5.806825 1.762077 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014453 6.245945 0.356409 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.530038 3.076756 2.522725 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.000276 3.505874 1.072950 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.580302 1.294883 8.229978 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.224633 0.714094 1.818897 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.695197 1.216220 0.342467 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016811 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.504559 6.371767 8.226207 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.294599 6.839610 6.714039 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.719002 7.243279 5.331630 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.324339 5.791233 1.841494 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.832829 6.233596 0.368250 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.485187 1.283655 8.013233 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.196606 1.737119 6.785641 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.662538 2.036520 5.446535 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.357880 -0.567586 6.004842 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.952263 6.850838 6.930784 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.352442 7.241551 5.317027 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295728 4.503206 6.048170 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.067109 1.762726 6.717810 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.524344 2.223725 5.280672 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.742254 -0.635186 6.062112 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.885897 4.515555 6.036329 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:38:06 60.129335 -5.02 -0.0000
+iter: 2 18:38:10 60.129323 -6.03 -4.39c -0.0000
+iter: 3 18:38:15 60.129318c -7.03 -4.39c -0.0000
+iter: 4 18:38:19 60.129337c -6.81 -4.35c -0.0000
+iter: 5 18:38:24 60.129337c -8.08c -4.80c -0.0000
+
+Converged after 5 iterations.
+
+Dipole moment: (-0.617824, -6.992320, -3.260092) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.960252
+Potential: +1791.050116
+External: +0.000000
+XC: -495.836321
+Entropy (-ST): -0.000027
+Local: +9.875808
+SIC: +0.000000
+--------------------------
+Free energy: +60.129324
+Extrapolated: +60.129337
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.94242 1.00000 -68.94242 1.00000
+ 1 -67.22416 1.00000 -67.22416 1.00000
+ 2 -67.22402 1.00000 -67.22402 1.00000
+ 3 -67.22371 1.00000 -67.22371 1.00000
+ 4 -67.22310 1.00000 -67.22310 1.00000
+ 5 -67.19089 1.00000 -67.19089 1.00000
+ 6 -67.19069 1.00000 -67.19069 1.00000
+ 7 -66.80976 1.00000 -66.80976 1.00000
+ 8 -66.80891 1.00000 -66.80891 1.00000
+ 9 -66.80842 1.00000 -66.80842 1.00000
+ 10 -66.80810 1.00000 -66.80810 1.00000
+ 11 -66.72974 1.00000 -66.72974 1.00000
+ 12 -66.72933 1.00000 -66.72933 1.00000
+ 13 -66.72883 1.00000 -66.72883 1.00000
+ 14 -66.72878 1.00000 -66.72878 1.00000
+ 15 -66.71313 1.00000 -66.71313 1.00000
+ 16 -66.71264 1.00000 -66.71264 1.00000
+ 17 -66.71059 1.00000 -66.71059 1.00000
+ 18 -66.71029 1.00000 -66.71029 1.00000
+ 19 -66.70569 1.00000 -66.70569 1.00000
+ 20 -66.70520 1.00000 -66.70520 1.00000
+ 21 -66.70476 1.00000 -66.70476 1.00000
+ 22 -66.70473 1.00000 -66.70473 1.00000
+ 23 -66.69953 1.00000 -66.69953 1.00000
+ 24 -66.69850 1.00000 -66.69850 1.00000
+ 25 -66.69749 1.00000 -66.69749 1.00000
+ 26 -66.69680 1.00000 -66.69680 1.00000
+ 27 -66.66873 1.00000 -66.66873 1.00000
+ 28 -66.66700 1.00000 -66.66700 1.00000
+ 29 -66.66698 1.00000 -66.66698 1.00000
+ 30 -66.66565 1.00000 -66.66565 1.00000
+ 31 -66.65645 1.00000 -66.65645 1.00000
+ 32 -66.65619 1.00000 -66.65619 1.00000
+ 33 -66.65568 1.00000 -66.65568 1.00000
+ 34 -66.65562 1.00000 -66.65562 1.00000
+ 35 -66.59144 1.00000 -66.59144 1.00000
+ 36 -66.59095 1.00000 -66.59095 1.00000
+ 37 -66.59063 1.00000 -66.59063 1.00000
+ 38 -66.59056 1.00000 -66.59056 1.00000
+ 39 -66.54529 1.00000 -66.54529 1.00000
+ 40 -66.54508 1.00000 -66.54508 1.00000
+ 41 -66.52655 1.00000 -66.52655 1.00000
+ 42 -66.52629 1.00000 -66.52629 1.00000
+ 43 -66.45802 1.00000 -66.45802 1.00000
+ 44 -66.45802 1.00000 -66.45802 1.00000
+ 45 -66.45558 1.00000 -66.45558 1.00000
+ 46 -66.45497 1.00000 -66.45497 1.00000
+ 47 -66.45334 1.00000 -66.45334 1.00000
+ 48 -66.45327 1.00000 -66.45327 1.00000
+ 49 -35.69419 1.00000 -35.69419 1.00000
+ 50 -35.68809 1.00000 -35.68809 1.00000
+ 51 -35.68391 1.00000 -35.68391 1.00000
+ 52 -34.02351 1.00000 -34.02351 1.00000
+ 53 -34.02016 1.00000 -34.02016 1.00000
+ 54 -34.01671 1.00000 -34.01671 1.00000
+ 55 -34.01626 1.00000 -34.01626 1.00000
+ 56 -33.99175 1.00000 -33.99175 1.00000
+ 57 -33.98666 1.00000 -33.98666 1.00000
+ 58 -33.93667 1.00000 -33.93667 1.00000
+ 59 -33.93667 1.00000 -33.93667 1.00000
+ 60 -33.93609 1.00000 -33.93609 1.00000
+ 61 -33.93554 1.00000 -33.93554 1.00000
+ 62 -33.93273 1.00000 -33.93273 1.00000
+ 63 -33.92895 1.00000 -33.92895 1.00000
+ 64 -33.92885 1.00000 -33.92885 1.00000
+ 65 -33.92527 1.00000 -33.92527 1.00000
+ 66 -33.90314 1.00000 -33.90314 1.00000
+ 67 -33.90279 1.00000 -33.90279 1.00000
+ 68 -33.89372 1.00000 -33.89372 1.00000
+ 69 -33.89366 1.00000 -33.89366 1.00000
+ 70 -33.57125 1.00000 -33.57125 1.00000
+ 71 -33.56856 1.00000 -33.56856 1.00000
+ 72 -33.56576 1.00000 -33.56576 1.00000
+ 73 -33.56409 1.00000 -33.56409 1.00000
+ 74 -33.56125 1.00000 -33.56125 1.00000
+ 75 -33.55701 1.00000 -33.55701 1.00000
+ 76 -33.54074 1.00000 -33.54074 1.00000
+ 77 -33.54055 1.00000 -33.54055 1.00000
+ 78 -33.53974 1.00000 -33.53974 1.00000
+ 79 -33.53383 1.00000 -33.53383 1.00000
+ 80 -33.53282 1.00000 -33.53282 1.00000
+ 81 -33.53233 1.00000 -33.53233 1.00000
+ 82 -33.50100 1.00000 -33.50100 1.00000
+ 83 -33.49780 1.00000 -33.49780 1.00000
+ 84 -33.48753 1.00000 -33.48753 1.00000
+ 85 -33.48674 1.00000 -33.48674 1.00000
+ 86 -33.48188 1.00000 -33.48188 1.00000
+ 87 -33.48071 1.00000 -33.48071 1.00000
+ 88 -33.47640 1.00000 -33.47640 1.00000
+ 89 -33.47570 1.00000 -33.47570 1.00000
+ 90 -33.47459 1.00000 -33.47459 1.00000
+ 91 -33.47363 1.00000 -33.47363 1.00000
+ 92 -33.47221 1.00000 -33.47221 1.00000
+ 93 -33.46997 1.00000 -33.46997 1.00000
+ 94 -33.46939 1.00000 -33.46939 1.00000
+ 95 -33.46922 1.00000 -33.46922 1.00000
+ 96 -33.46732 1.00000 -33.46732 1.00000
+ 97 -33.46649 1.00000 -33.46649 1.00000
+ 98 -33.46624 1.00000 -33.46624 1.00000
+ 99 -33.46563 1.00000 -33.46563 1.00000
+ 100 -33.45992 1.00000 -33.45992 1.00000
+ 101 -33.45710 1.00000 -33.45710 1.00000
+ 102 -33.45650 1.00000 -33.45650 1.00000
+ 103 -33.45134 1.00000 -33.45134 1.00000
+ 104 -33.44915 1.00000 -33.44915 1.00000
+ 105 -33.44894 1.00000 -33.44894 1.00000
+ 106 -33.44883 1.00000 -33.44883 1.00000
+ 107 -33.44585 1.00000 -33.44585 1.00000
+ 108 -33.44574 1.00000 -33.44574 1.00000
+ 109 -33.44457 1.00000 -33.44457 1.00000
+ 110 -33.44326 1.00000 -33.44326 1.00000
+ 111 -33.44264 1.00000 -33.44264 1.00000
+ 112 -33.44162 1.00000 -33.44162 1.00000
+ 113 -33.44147 1.00000 -33.44147 1.00000
+ 114 -33.43929 1.00000 -33.43929 1.00000
+ 115 -33.43772 1.00000 -33.43772 1.00000
+ 116 -33.43701 1.00000 -33.43701 1.00000
+ 117 -33.43438 1.00000 -33.43438 1.00000
+ 118 -33.43341 1.00000 -33.43341 1.00000
+ 119 -33.43235 1.00000 -33.43235 1.00000
+ 120 -33.43012 1.00000 -33.43012 1.00000
+ 121 -33.42821 1.00000 -33.42821 1.00000
+ 122 -33.42723 1.00000 -33.42723 1.00000
+ 123 -33.42417 1.00000 -33.42417 1.00000
+ 124 -33.42173 1.00000 -33.42173 1.00000
+ 125 -33.42162 1.00000 -33.42162 1.00000
+ 126 -33.42095 1.00000 -33.42095 1.00000
+ 127 -33.41976 1.00000 -33.41976 1.00000
+ 128 -33.41975 1.00000 -33.41975 1.00000
+ 129 -33.41928 1.00000 -33.41928 1.00000
+ 130 -33.41770 1.00000 -33.41770 1.00000
+ 131 -33.41326 1.00000 -33.41326 1.00000
+ 132 -33.41319 1.00000 -33.41319 1.00000
+ 133 -33.41141 1.00000 -33.41141 1.00000
+ 134 -33.40958 1.00000 -33.40958 1.00000
+ 135 -33.40858 1.00000 -33.40858 1.00000
+ 136 -33.40174 1.00000 -33.40174 1.00000
+ 137 -33.39771 1.00000 -33.39771 1.00000
+ 138 -33.39320 1.00000 -33.39320 1.00000
+ 139 -33.39312 1.00000 -33.39312 1.00000
+ 140 -33.39138 1.00000 -33.39138 1.00000
+ 141 -33.39104 1.00000 -33.39104 1.00000
+ 142 -33.38994 1.00000 -33.38994 1.00000
+ 143 -33.38953 1.00000 -33.38953 1.00000
+ 144 -33.38715 1.00000 -33.38715 1.00000
+ 145 -33.38659 1.00000 -33.38659 1.00000
+ 146 -33.38651 1.00000 -33.38651 1.00000
+ 147 -33.38224 1.00000 -33.38224 1.00000
+ 148 -33.37722 1.00000 -33.37722 1.00000
+ 149 -33.37670 1.00000 -33.37670 1.00000
+ 150 -33.37660 1.00000 -33.37660 1.00000
+ 151 -33.37636 1.00000 -33.37636 1.00000
+ 152 -33.37042 1.00000 -33.37042 1.00000
+ 153 -33.36540 1.00000 -33.36540 1.00000
+ 154 -33.33030 1.00000 -33.33030 1.00000
+ 155 -33.32987 1.00000 -33.32987 1.00000
+ 156 -33.32959 1.00000 -33.32959 1.00000
+ 157 -33.32891 1.00000 -33.32891 1.00000
+ 158 -33.32533 1.00000 -33.32533 1.00000
+ 159 -33.32471 1.00000 -33.32471 1.00000
+ 160 -33.32434 1.00000 -33.32434 1.00000
+ 161 -33.32424 1.00000 -33.32424 1.00000
+ 162 -33.32241 1.00000 -33.32241 1.00000
+ 163 -33.32203 1.00000 -33.32203 1.00000
+ 164 -33.32177 1.00000 -33.32177 1.00000
+ 165 -33.32126 1.00000 -33.32126 1.00000
+ 166 -33.28426 1.00000 -33.28426 1.00000
+ 167 -33.28353 1.00000 -33.28353 1.00000
+ 168 -33.28122 1.00000 -33.28122 1.00000
+ 169 -33.27990 1.00000 -33.27990 1.00000
+ 170 -33.27816 1.00000 -33.27816 1.00000
+ 171 -33.27771 1.00000 -33.27771 1.00000
+ 172 -33.26717 1.00000 -33.26717 1.00000
+ 173 -33.26645 1.00000 -33.26645 1.00000
+ 174 -33.26464 1.00000 -33.26464 1.00000
+ 175 -33.26427 1.00000 -33.26427 1.00000
+ 176 -33.25512 1.00000 -33.25512 1.00000
+ 177 -33.25376 1.00000 -33.25376 1.00000
+ 178 -33.20561 1.00000 -33.20561 1.00000
+ 179 -33.20374 1.00000 -33.20374 1.00000
+ 180 -33.19868 1.00000 -33.19868 1.00000
+ 181 -33.19849 1.00000 -33.19849 1.00000
+ 182 -33.19488 1.00000 -33.19488 1.00000
+ 183 -33.19473 1.00000 -33.19473 1.00000
+ 184 -33.19433 1.00000 -33.19433 1.00000
+ 185 -33.19410 1.00000 -33.19410 1.00000
+ 186 -33.19367 1.00000 -33.19367 1.00000
+ 187 -33.19360 1.00000 -33.19360 1.00000
+ 188 -33.18656 1.00000 -33.18656 1.00000
+ 189 -33.18634 1.00000 -33.18634 1.00000
+ 190 -33.18530 1.00000 -33.18530 1.00000
+ 191 -33.18472 1.00000 -33.18472 1.00000
+ 192 -33.18378 1.00000 -33.18378 1.00000
+ 193 -33.18296 1.00000 -33.18296 1.00000
+ 194 -33.17508 1.00000 -33.17508 1.00000
+ 195 -33.17500 1.00000 -33.17500 1.00000
+ 196 -14.35219 1.00000 -14.35219 1.00000
+ 197 -13.92731 1.00000 -13.92731 1.00000
+ 198 -13.87229 1.00000 -13.87229 1.00000
+ 199 -13.86090 1.00000 -13.86090 1.00000
+ 200 -13.84479 1.00000 -13.84479 1.00000
+ 201 -13.84022 1.00000 -13.84022 1.00000
+ 202 -13.81620 1.00000 -13.81620 1.00000
+ 203 -13.75604 1.00000 -13.75604 1.00000
+ 204 -13.73973 1.00000 -13.73973 1.00000
+ 205 -13.71921 1.00000 -13.71921 1.00000
+ 206 -13.68727 1.00000 -13.68727 1.00000
+ 207 -13.67188 1.00000 -13.67188 1.00000
+ 208 -13.59293 1.00000 -13.59293 1.00000
+ 209 -13.57743 1.00000 -13.57743 1.00000
+ 210 -13.53920 1.00000 -13.53920 1.00000
+ 211 -13.52340 1.00000 -13.52340 1.00000
+ 212 -13.49815 1.00000 -13.49815 1.00000
+ 213 -13.44410 1.00000 -13.44410 1.00000
+ 214 -13.40836 1.00000 -13.40836 1.00000
+ 215 -13.36228 1.00000 -13.36228 1.00000
+ 216 -13.35389 1.00000 -13.35389 1.00000
+ 217 -13.34014 1.00000 -13.34014 1.00000
+ 218 -13.33614 1.00000 -13.33614 1.00000
+ 219 -13.32870 1.00000 -13.32870 1.00000
+ 220 -13.31208 1.00000 -13.31208 1.00000
+ 221 -13.30829 1.00000 -13.30829 1.00000
+ 222 -13.28789 1.00000 -13.28789 1.00000
+ 223 -13.28156 1.00000 -13.28156 1.00000
+ 224 -13.24119 1.00000 -13.24119 1.00000
+ 225 -13.23927 1.00000 -13.23927 1.00000
+ 226 -13.21909 1.00000 -13.21909 1.00000
+ 227 -13.20696 1.00000 -13.20696 1.00000
+ 228 -13.20027 1.00000 -13.20027 1.00000
+ 229 -13.18789 1.00000 -13.18789 1.00000
+ 230 -13.18661 1.00000 -13.18661 1.00000
+ 231 -13.16764 1.00000 -13.16764 1.00000
+ 232 -13.14957 1.00000 -13.14957 1.00000
+ 233 -13.14047 1.00000 -13.14047 1.00000
+ 234 -13.12559 1.00000 -13.12559 1.00000
+ 235 -13.12069 1.00000 -13.12069 1.00000
+ 236 -13.10687 1.00000 -13.10687 1.00000
+ 237 -13.10288 1.00000 -13.10288 1.00000
+ 238 -13.10200 1.00000 -13.10200 1.00000
+ 239 -13.05990 1.00000 -13.05990 1.00000
+ 240 -13.03683 1.00000 -13.03683 1.00000
+ 241 -13.02765 1.00000 -13.02765 1.00000
+ 242 -12.97848 1.00000 -12.97848 1.00000
+ 243 0.43792 1.00000 0.43792 1.00000
+ 244 0.45355 1.00000 0.45355 1.00000
+ 245 0.45504 1.00000 0.45504 1.00000
+ 246 0.53398 1.00000 0.53398 1.00000
+ 247 0.93508 1.00000 0.93508 1.00000
+ 248 0.94161 1.00000 0.94161 1.00000
+ 249 0.94421 1.00000 0.94421 1.00000
+ 250 0.94930 1.00000 0.94930 1.00000
+ 251 1.25117 1.00000 1.25117 1.00000
+ 252 1.28393 1.00000 1.28393 1.00000
+ 253 1.37342 1.00000 1.37342 1.00000
+ 254 1.40981 1.00000 1.40981 1.00000
+ 255 1.41670 1.00000 1.41670 1.00000
+ 256 1.48808 1.00000 1.48808 1.00000
+ 257 1.50744 1.00000 1.50744 1.00000
+ 258 1.51630 1.00000 1.51630 1.00000
+ 259 1.54781 1.00000 1.54781 1.00000
+ 260 1.59135 1.00000 1.59135 1.00000
+ 261 1.59416 1.00000 1.59416 1.00000
+ 262 1.61205 1.00000 1.61205 1.00000
+ 263 1.62830 1.00000 1.62830 1.00000
+ 264 1.65649 1.00000 1.65649 1.00000
+ 265 1.65692 1.00000 1.65692 1.00000
+ 266 1.66492 1.00000 1.66492 1.00000
+ 267 1.68037 1.00000 1.68037 1.00000
+ 268 1.70852 1.00000 1.70852 1.00000
+ 269 1.74560 1.00000 1.74560 1.00000
+ 270 1.77380 1.00000 1.77380 1.00000
+ 271 1.81706 1.00000 1.81706 1.00000
+ 272 1.85348 1.00000 1.85348 1.00000
+ 273 1.85477 1.00000 1.85477 1.00000
+ 274 1.87834 1.00000 1.87834 1.00000
+ 275 1.88363 1.00000 1.88363 1.00000
+ 276 1.99796 1.00000 1.99796 1.00000
+ 277 2.08459 1.00000 2.08459 1.00000
+ 278 2.10977 1.00000 2.10977 1.00000
+ 279 2.15488 1.00000 2.15488 1.00000
+ 280 2.18807 1.00000 2.18807 1.00000
+ 281 2.20388 1.00000 2.20388 1.00000
+ 282 2.26587 1.00000 2.26587 1.00000
+ 283 2.30468 1.00000 2.30468 1.00000
+ 284 2.39990 1.00000 2.39990 1.00000
+ 285 2.44618 1.00000 2.44618 1.00000
+ 286 2.48528 1.00000 2.48528 1.00000
+ 287 2.51805 1.00000 2.51805 1.00000
+ 288 2.51943 1.00000 2.51943 1.00000
+ 289 2.56172 1.00000 2.56172 1.00000
+ 290 2.57490 1.00000 2.57490 1.00000
+ 291 2.61232 1.00000 2.61232 1.00000
+ 292 2.68529 1.00000 2.68529 1.00000
+ 293 2.73077 1.00000 2.73077 1.00000
+ 294 2.73659 1.00000 2.73659 1.00000
+ 295 2.80377 1.00000 2.80377 1.00000
+ 296 2.83408 1.00000 2.83408 1.00000
+ 297 2.86802 1.00000 2.86802 1.00000
+ 298 2.89611 1.00000 2.89611 1.00000
+ 299 2.99166 1.00000 2.99166 1.00000
+ 300 3.03745 1.00000 3.03745 1.00000
+ 301 3.04809 1.00000 3.04809 1.00000
+ 302 3.17549 1.00000 3.17549 1.00000
+ 303 3.24785 1.00000 3.24785 1.00000
+ 304 3.27093 1.00000 3.27093 1.00000
+ 305 3.38317 1.00000 3.38317 1.00000
+ 306 3.39475 1.00000 3.39475 1.00000
+ 307 3.44883 1.00000 3.44883 1.00000
+ 308 3.44935 1.00000 3.44935 1.00000
+ 309 3.50866 1.00000 3.50866 1.00000
+ 310 3.61895 1.00000 3.61895 1.00000
+ 311 3.64160 1.00000 3.64160 1.00000
+ 312 3.67488 1.00000 3.67488 1.00000
+ 313 3.75000 1.00000 3.75000 1.00000
+ 314 4.01031 1.00000 4.01031 1.00000
+ 315 4.04318 1.00000 4.04318 1.00000
+ 316 4.07179 1.00000 4.07179 1.00000
+ 317 4.13009 1.00000 4.13009 1.00000
+ 318 4.13032 1.00000 4.13032 1.00000
+ 319 4.13546 1.00000 4.13546 1.00000
+ 320 4.15018 1.00000 4.15018 1.00000
+ 321 4.15571 1.00000 4.15571 1.00000
+ 322 4.18069 1.00000 4.18069 1.00000
+ 323 4.19819 1.00000 4.19819 1.00000
+ 324 4.22384 1.00000 4.22384 1.00000
+ 325 4.23768 1.00000 4.23768 1.00000
+ 326 4.24850 1.00000 4.24850 1.00000
+ 327 4.26918 1.00000 4.26918 1.00000
+ 328 4.32404 1.00000 4.32404 1.00000
+ 329 4.35501 1.00000 4.35501 1.00000
+ 330 4.36085 1.00000 4.36085 1.00000
+ 331 4.37124 1.00000 4.37124 1.00000
+ 332 4.39764 1.00000 4.39764 1.00000
+ 333 4.40804 1.00000 4.40804 1.00000
+ 334 4.41402 1.00000 4.41402 1.00000
+ 335 4.41535 1.00000 4.41535 1.00000
+ 336 4.42455 1.00000 4.42455 1.00000
+ 337 4.45209 1.00000 4.45209 1.00000
+ 338 4.45597 1.00000 4.45597 1.00000
+ 339 4.47039 1.00000 4.47039 1.00000
+ 340 4.48409 1.00000 4.48409 1.00000
+ 341 4.49213 1.00000 4.49213 1.00000
+ 342 4.50800 1.00000 4.50800 1.00000
+ 343 4.53485 1.00000 4.53485 1.00000
+ 344 4.54561 1.00000 4.54561 1.00000
+ 345 4.57454 1.00000 4.57454 1.00000
+ 346 4.57631 1.00000 4.57631 1.00000
+ 347 4.58190 1.00000 4.58190 1.00000
+ 348 4.63927 1.00000 4.63927 1.00000
+ 349 4.64981 1.00000 4.64981 1.00000
+ 350 4.66416 1.00000 4.66416 1.00000
+ 351 4.67999 1.00000 4.67999 1.00000
+ 352 4.69537 1.00000 4.69537 1.00000
+ 353 4.73868 1.00000 4.73868 1.00000
+ 354 4.74276 1.00000 4.74276 1.00000
+ 355 4.75926 1.00000 4.75926 1.00000
+ 356 4.76487 1.00000 4.76487 1.00000
+ 357 4.77472 1.00000 4.77472 1.00000
+ 358 4.78031 1.00000 4.78031 1.00000
+ 359 4.80686 1.00000 4.80686 1.00000
+ 360 4.82637 1.00000 4.82637 1.00000
+ 361 4.85436 1.00000 4.85436 1.00000
+ 362 4.85924 1.00000 4.85924 1.00000
+ 363 4.92440 1.00000 4.92440 1.00000
+ 364 4.98231 1.00000 4.98231 1.00000
+ 365 4.98699 1.00000 4.98699 1.00000
+ 366 4.99141 1.00000 4.99141 1.00000
+ 367 4.99843 1.00000 4.99843 1.00000
+ 368 5.01447 1.00000 5.01447 1.00000
+ 369 5.01689 1.00000 5.01689 1.00000
+ 370 5.07746 1.00000 5.07746 1.00000
+ 371 5.08087 1.00000 5.08087 1.00000
+ 372 5.11707 1.00000 5.11707 1.00000
+ 373 5.19926 1.00000 5.19926 1.00000
+ 374 5.20003 1.00000 5.20003 1.00000
+ 375 5.22748 1.00000 5.22748 1.00000
+ 376 5.24046 1.00000 5.24046 1.00000
+ 377 5.29734 1.00000 5.29734 1.00000
+ 378 5.30324 1.00000 5.30324 1.00000
+ 379 5.34211 1.00000 5.34211 1.00000
+ 380 5.43854 1.00000 5.43854 1.00000
+ 381 5.44252 1.00000 5.44252 1.00000
+ 382 5.45627 1.00000 5.45627 1.00000
+ 383 5.47650 1.00000 5.47650 1.00000
+ 384 6.95477 0.99999 6.95477 0.99999
+ 385 9.39065 0.00001 9.39065 0.00001
+ 386 10.33359 0.00000 10.33359 0.00000
+ 387 10.46607 0.00000 10.46607 0.00000
+ 388 10.62941 0.00000 10.62941 0.00000
+ 389 11.81340 0.00000 11.81340 0.00000
+ 390 12.04886 0.00000 12.04886 0.00000
+ 391 12.31613 0.00000 12.31613 0.00000
+ 392 12.43802 0.00000 12.43802 0.00000
+ 393 12.44821 0.00000 12.44821 0.00000
+ 394 12.54490 0.00000 12.54490 0.00000
+ 395 12.63526 0.00000 12.63526 0.00000
+ 396 12.67502 0.00000 12.67502 0.00000
+ 397 12.68606 0.00000 12.68606 0.00000
+ 398 12.86570 0.00000 12.86570 0.00000
+ 399 13.01352 0.00000 13.01352 0.00000
+ 400 13.06530 0.00000 13.06530 0.00000
+ 401 13.26925 0.00000 13.26925 0.00000
+ 402 13.26936 0.00000 13.26936 0.00000
+ 403 13.52789 0.00000 13.52789 0.00000
+ 404 13.72996 0.00000 13.72996 0.00000
+ 405 13.75569 0.00000 13.75569 0.00000
+ 406 13.98172 0.00000 13.98172 0.00000
+ 407 14.03103 0.00000 14.03103 0.00000
+ 408 14.05226 0.00000 14.05226 0.00000
+ 409 14.07755 0.00000 14.07755 0.00000
+ 410 14.12725 0.00000 14.12725 0.00000
+ 411 14.13708 0.00000 14.13708 0.00000
+ 412 14.17516 0.00000 14.17516 0.00000
+ 413 14.39553 0.00000 14.39553 0.00000
+ 414 14.47745 0.00000 14.47745 0.00000
+ 415 14.54416 0.00000 14.54416 0.00000
+ 416 14.73133 0.00000 14.73133 0.00000
+ 417 14.73226 0.00000 14.73226 0.00000
+ 418 14.83738 0.00000 14.83738 0.00000
+ 419 14.90019 0.00000 14.90019 0.00000
+ 420 14.93599 0.00000 14.93599 0.00000
+ 421 15.00684 0.00000 15.00684 0.00000
+ 422 15.01952 0.00000 15.01952 0.00000
+ 423 15.15875 0.00000 15.15875 0.00000
+ 424 15.27816 0.00000 15.27816 0.00000
+ 425 15.31426 0.00000 15.31426 0.00000
+ 426 15.40682 0.00000 15.40682 0.00000
+ 427 15.46443 0.00000 15.46443 0.00000
+ 428 15.46754 0.00000 15.46754 0.00000
+ 429 15.48889 0.00000 15.48889 0.00000
+ 430 15.53214 0.00000 15.53214 0.00000
+ 431 15.56914 0.00000 15.56914 0.00000
+ 432 15.67305 0.00000 15.67305 0.00000
+ 433 15.68570 0.00000 15.68570 0.00000
+ 434 15.75215 0.00000 15.75215 0.00000
+ 435 15.87716 0.00000 15.87716 0.00000
+ 436 15.90414 0.00000 15.90414 0.00000
+ 437 15.97153 0.00000 15.97153 0.00000
+ 438 16.27002 0.00000 16.27002 0.00000
+ 439 16.33376 0.00000 16.33376 0.00000
+ 440 16.33799 0.00000 16.33799 0.00000
+ 441 16.38397 0.00000 16.38397 0.00000
+ 442 16.38987 0.00000 16.38987 0.00000
+ 443 16.48150 0.00000 16.48150 0.00000
+ 444 16.49490 0.00000 16.49490 0.00000
+ 445 16.49848 0.00000 16.49848 0.00000
+ 446 16.56107 0.00000 16.56107 0.00000
+ 447 16.60091 0.00000 16.60091 0.00000
+ 448 16.64335 0.00000 16.64335 0.00000
+ 449 16.70595 0.00000 16.70595 0.00000
+ 450 16.73725 0.00000 16.73725 0.00000
+ 451 16.77125 0.00000 16.77125 0.00000
+ 452 16.88572 0.00000 16.88572 0.00000
+ 453 16.98757 0.00000 16.98757 0.00000
+ 454 17.00872 0.00000 17.00872 0.00000
+ 455 17.01615 0.00000 17.01615 0.00000
+ 456 17.09378 0.00000 17.09378 0.00000
+ 457 17.11303 0.00000 17.11303 0.00000
+ 458 17.16788 0.00000 17.16788 0.00000
+ 459 17.17322 0.00000 17.17322 0.00000
+ 460 17.18320 0.00000 17.18320 0.00000
+ 461 17.19446 0.00000 17.19446 0.00000
+ 462 17.26354 0.00000 17.26354 0.00000
+ 463 17.32197 0.00000 17.32197 0.00000
+ 464 17.35680 0.00000 17.35680 0.00000
+ 465 17.50697 0.00000 17.50698 0.00000
+
+Fermi level: 8.17271
+
+Gap: 2.436 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01111 -0.01773 0.00385
+ 1 Mg 0.01028 0.02019 -0.00726
+ 2 Mg 0.00706 0.01909 0.00674
+ 3 Mg 0.01965 -0.03789 -0.00371
+ 4 Mg -0.01028 -0.02019 0.00726
+ 5 Mg -0.03136 -0.01562 0.03635
+ 6 Mg -0.01111 0.01773 -0.00385
+ 7 Mg 0.00155 -0.00020 0.01203
+ 8 Mg -0.04975 0.00191 0.00842
+ 9 Mg -0.01966 0.03789 0.00371
+ 10 Mg 0.03627 0.02818 -0.02086
+ 11 Mg -0.00706 -0.01908 -0.00673
+ 12 Mg 0.00899 0.00506 -0.01418
+ 13 Mg 0.04255 -0.01485 -0.02265
+ 14 Mg -0.01539 0.00295 -0.02697
+ 15 Mg -0.02728 0.00928 -0.00298
+ 16 Mg -0.00924 -0.00110 -0.00779
+ 17 Mg -0.00213 0.01925 -0.00880
+ 18 Mg 0.00997 -0.00212 0.01740
+ 19 Mg -0.00882 -0.01538 0.02291
+ 20 Mg -0.00027 0.03127 0.00908
+ 21 Mg 0.02868 0.01562 0.01081
+ 22 Mg 0.01752 -0.00057 -0.00046
+ 23 Mg 0.00279 -0.01742 -0.01218
+ 24 Mg 0.00306 0.00106 0.00587
+ 25 Mg 0.00935 -0.00919 -0.03180
+ 26 Mg 0.01627 -0.01570 -0.00740
+ 27 Mg 0.00882 0.01538 -0.02291
+ 28 Mg -0.00997 0.00213 -0.01740
+ 29 Mg 0.00924 0.00110 0.00779
+ 30 Mg 0.02728 -0.00928 0.00298
+ 31 Mg 0.01539 -0.00296 0.02697
+ 32 Mg 0.00329 0.04177 -0.00896
+ 33 Mg -0.00935 0.00919 0.03180
+ 34 Mg -0.00306 -0.00107 -0.00587
+ 35 Mg -0.01752 0.00057 0.00046
+ 36 Mg -0.02868 -0.01562 -0.01081
+ 37 Mg 0.00027 -0.03127 -0.00908
+ 38 Mg 0.04975 -0.00191 -0.00842
+ 39 Mg -0.00155 0.00020 -0.01203
+ 40 Mg -0.01627 0.01570 0.00740
+ 41 Mg 0.03136 0.01562 -0.03636
+ 42 Mg -0.04255 0.01485 0.02265
+ 43 Mg -0.00899 -0.00505 0.01418
+ 44 Mg -0.00329 -0.04177 0.00896
+ 45 Mg -0.03627 -0.02818 0.02086
+ 46 Mg 0.00213 -0.01925 0.00881
+ 47 Mg -0.00279 0.01742 0.01218
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O 0.01315 0.01631 -0.01896
+ 50 O 0.00093 -0.02025 -0.00379
+ 51 O 0.01424 0.01926 0.00317
+ 52 O 0.00370 0.01692 -0.00650
+ 53 O 0.04508 0.00762 -0.02489
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O 0.00927 -0.02839 0.01533
+ 56 O -0.00369 -0.01692 0.00650
+ 57 O -0.00401 0.00143 0.00965
+ 58 O 0.02881 0.00487 -0.01591
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O -0.01526 0.02738 -0.01202
+ 61 O -0.00094 0.02025 0.00379
+ 62 O -0.00964 -0.00374 -0.00212
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.01315 -0.01631 0.01896
+ 65 O 0.02111 0.00357 -0.01166
+ 66 O 0.01526 -0.02738 0.01202
+ 67 O -0.01777 0.02252 -0.02529
+ 68 O -0.02490 0.01063 -0.00208
+ 69 O -0.01424 -0.01926 -0.00318
+ 70 O -0.02219 -0.00375 0.01225
+ 71 O -0.00927 0.02839 -0.01533
+ 72 O -0.00899 -0.02361 -0.02352
+ 73 O -0.00803 -0.01620 0.02026
+ 74 O -0.04508 -0.00762 0.02488
+ 75 O 0.02641 -0.00962 -0.00288
+ 76 O 0.00000 -0.00000 -0.00000
+ 77 O 0.01152 -0.01435 -0.00190
+ 78 O 0.00803 0.01620 -0.02026
+ 79 O 0.00899 0.02361 0.02351
+ 80 O -0.02881 -0.00487 0.01590
+ 81 O 0.00937 -0.01527 -0.01621
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.00153 0.02015 0.00412
+ 84 O 0.02490 -0.01063 0.00209
+ 85 O 0.01776 -0.02252 0.02528
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O -0.02111 -0.00356 0.01165
+ 88 O 0.00153 -0.02015 -0.00412
+ 89 O 0.00964 0.00374 0.00212
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.02219 0.00375 -0.01225
+ 92 O -0.01152 0.01435 0.00190
+ 93 O 0.00402 -0.00144 -0.00965
+ 94 O -0.02641 0.00963 0.00288
+ 95 O -0.00937 0.01527 0.01621
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.271468 0.129657 7.770404 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.563072 -2.171236 7.101241 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.181399 5.253549 7.781196 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.411349 2.912277 7.057696 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.844346 0.137613 7.842777 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.653221 0.586619 6.334359 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.552743 -2.163280 7.173614 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.004238 -1.726682 5.716710 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.485772 -1.286236 4.252815 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.026102 5.222216 7.886322 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.602932 5.658977 6.439938 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.743948 2.880944 7.162822 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.823769 3.355111 5.673732 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.831648 3.771335 4.271953 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.470825 0.524807 6.447818 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.895000 0.968413 4.991481 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.732110 1.434618 3.539398 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.212437 -1.713710 5.705323 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.584710 -1.321672 4.277322 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002851 -0.817612 2.818238 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578327 5.676961 6.408646 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.111055 6.225710 5.273998 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.540780 6.534810 3.537082 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.328953 3.317890 5.735763 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.862107 3.530553 4.454068 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.125582 4.023895 2.762097 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.037372 1.015394 4.975954 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.440302 1.398648 3.586341 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.852741 1.902708 2.127257 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.169561 -0.853583 2.865181 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.542451 -0.387378 1.413098 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.033375 0.056229 -0.043239 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.219472 6.108880 4.990490 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.844307 6.725257 3.642483 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.143381 7.218598 1.950511 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.259505 4.214341 2.867498 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.829781 4.523442 1.130581 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859602 5.072190 -0.004067 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.923223 1.867272 2.151764 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.433213 2.307717 0.687869 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.712431 -0.434359 1.428625 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.090672 -0.005584 0.070220 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.199428 6.977816 2.132626 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.542495 7.394040 0.730848 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.811605 4.640271 1.414089 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.321657 5.090175 -0.035359 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.537366 2.294745 0.699256 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.702124 7.431261 0.668816 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859362 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.312229 -0.199084 4.642782 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.476849 7.769304 3.933243 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.411654 4.944419 4.642216 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.084806 2.611790 3.948366 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.785715 -0.132810 4.584872 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.810722 7.668681 3.883802 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.946270 8.137361 2.456213 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.243143 8.526921 1.124191 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.602726 4.958407 4.561492 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.041636 2.659954 3.894179 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.554228 2.979847 2.471335 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.071347 3.506149 1.087127 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.874778 0.780119 1.761797 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.797605 1.149005 0.398482 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.677089 8.089197 2.510400 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.944480 8.713419 0.957076 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.676176 6.398915 8.158935 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.692928 5.804732 1.762364 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.012555 6.245624 0.357457 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.529447 3.080471 2.520777 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.001271 3.504470 1.070718 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.579171 1.292792 8.231214 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.223166 0.713846 1.819707 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.698499 1.215083 0.341213 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016811 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.502395 6.371214 8.224424 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.295730 6.841701 6.712803 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.719997 7.244682 5.333862 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.321452 5.790745 1.843088 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.834072 6.231873 0.367327 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.486183 1.282708 8.014169 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.198725 1.735578 6.785083 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.663206 2.035733 5.447504 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.360154 -0.567970 6.006098 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.951268 6.851785 6.929849 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.352622 7.243003 5.317451 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.293830 4.503527 6.047122 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.064945 1.763278 6.719593 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.524418 2.222231 5.280388 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.738951 -0.634048 6.063366 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.884654 4.517278 6.037253 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:38:32 60.124801 -3.93 +0.0000
+iter: 2 18:38:37 60.124701 -4.97 -3.78 +0.0000
+iter: 3 18:38:41 60.124774c -6.02 -3.79 +0.0000
+iter: 4 18:38:46 60.125002c -5.63 -3.83 +0.0000
+iter: 5 18:38:51 60.124993c -6.03 -4.22c +0.0000
+iter: 6 18:38:55 60.125027c -6.82 -4.41c +0.0000
+iter: 7 18:39:00 60.125028c -7.92c -4.67c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.598340, -7.260143, -3.306802) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1245.068645
+Potential: +1791.131880
+External: +0.000000
+XC: -495.821428
+Entropy (-ST): -0.000027
+Local: +9.883235
+SIC: +0.000000
+--------------------------
+Free energy: +60.125015
+Extrapolated: +60.125028
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.94499 1.00000 -68.94499 1.00000
+ 1 -67.22051 1.00000 -67.22051 1.00000
+ 2 -67.22038 1.00000 -67.22038 1.00000
+ 3 -67.22005 1.00000 -67.22005 1.00000
+ 4 -67.21946 1.00000 -67.21946 1.00000
+ 5 -67.20354 1.00000 -67.20354 1.00000
+ 6 -67.20331 1.00000 -67.20331 1.00000
+ 7 -66.80349 1.00000 -66.80349 1.00000
+ 8 -66.80264 1.00000 -66.80264 1.00000
+ 9 -66.80216 1.00000 -66.80216 1.00000
+ 10 -66.80183 1.00000 -66.80183 1.00000
+ 11 -66.72102 1.00000 -66.72102 1.00000
+ 12 -66.72054 1.00000 -66.72054 1.00000
+ 13 -66.72007 1.00000 -66.72007 1.00000
+ 14 -66.71999 1.00000 -66.71999 1.00000
+ 15 -66.71181 1.00000 -66.71181 1.00000
+ 16 -66.71129 1.00000 -66.71129 1.00000
+ 17 -66.70929 1.00000 -66.70929 1.00000
+ 18 -66.70902 1.00000 -66.70902 1.00000
+ 19 -66.70657 1.00000 -66.70657 1.00000
+ 20 -66.70608 1.00000 -66.70608 1.00000
+ 21 -66.70569 1.00000 -66.70569 1.00000
+ 22 -66.70564 1.00000 -66.70564 1.00000
+ 23 -66.69656 1.00000 -66.69656 1.00000
+ 24 -66.69557 1.00000 -66.69557 1.00000
+ 25 -66.69456 1.00000 -66.69456 1.00000
+ 26 -66.69391 1.00000 -66.69391 1.00000
+ 27 -66.67509 1.00000 -66.67509 1.00000
+ 28 -66.67344 1.00000 -66.67344 1.00000
+ 29 -66.67333 1.00000 -66.67333 1.00000
+ 30 -66.67205 1.00000 -66.67205 1.00000
+ 31 -66.65084 1.00000 -66.65084 1.00000
+ 32 -66.65057 1.00000 -66.65057 1.00000
+ 33 -66.65004 1.00000 -66.65004 1.00000
+ 34 -66.64999 1.00000 -66.64999 1.00000
+ 35 -66.58656 1.00000 -66.58656 1.00000
+ 36 -66.58607 1.00000 -66.58607 1.00000
+ 37 -66.58576 1.00000 -66.58576 1.00000
+ 38 -66.58568 1.00000 -66.58568 1.00000
+ 39 -66.54908 1.00000 -66.54908 1.00000
+ 40 -66.54885 1.00000 -66.54885 1.00000
+ 41 -66.54580 1.00000 -66.54580 1.00000
+ 42 -66.54555 1.00000 -66.54555 1.00000
+ 43 -66.46267 1.00000 -66.46267 1.00000
+ 44 -66.46255 1.00000 -66.46255 1.00000
+ 45 -66.46189 1.00000 -66.46189 1.00000
+ 46 -66.46139 1.00000 -66.46139 1.00000
+ 47 -66.45976 1.00000 -66.45976 1.00000
+ 48 -66.45967 1.00000 -66.45967 1.00000
+ 49 -35.69721 1.00000 -35.69721 1.00000
+ 50 -35.69107 1.00000 -35.69107 1.00000
+ 51 -35.68581 1.00000 -35.68581 1.00000
+ 52 -34.02058 1.00000 -34.02058 1.00000
+ 53 -34.01704 1.00000 -34.01704 1.00000
+ 54 -34.01356 1.00000 -34.01356 1.00000
+ 55 -34.01317 1.00000 -34.01317 1.00000
+ 56 -34.00410 1.00000 -34.00410 1.00000
+ 57 -33.99902 1.00000 -33.99902 1.00000
+ 58 -33.93286 1.00000 -33.93286 1.00000
+ 59 -33.93285 1.00000 -33.93285 1.00000
+ 60 -33.93196 1.00000 -33.93196 1.00000
+ 61 -33.93137 1.00000 -33.93137 1.00000
+ 62 -33.92927 1.00000 -33.92927 1.00000
+ 63 -33.92562 1.00000 -33.92562 1.00000
+ 64 -33.92540 1.00000 -33.92540 1.00000
+ 65 -33.92187 1.00000 -33.92187 1.00000
+ 66 -33.91572 1.00000 -33.91572 1.00000
+ 67 -33.91501 1.00000 -33.91501 1.00000
+ 68 -33.90602 1.00000 -33.90602 1.00000
+ 69 -33.90586 1.00000 -33.90586 1.00000
+ 70 -33.56494 1.00000 -33.56494 1.00000
+ 71 -33.56233 1.00000 -33.56233 1.00000
+ 72 -33.55949 1.00000 -33.55949 1.00000
+ 73 -33.55786 1.00000 -33.55786 1.00000
+ 74 -33.55487 1.00000 -33.55487 1.00000
+ 75 -33.55061 1.00000 -33.55061 1.00000
+ 76 -33.53428 1.00000 -33.53428 1.00000
+ 77 -33.53407 1.00000 -33.53407 1.00000
+ 78 -33.53333 1.00000 -33.53333 1.00000
+ 79 -33.52763 1.00000 -33.52763 1.00000
+ 80 -33.52653 1.00000 -33.52653 1.00000
+ 81 -33.52618 1.00000 -33.52618 1.00000
+ 82 -33.49958 1.00000 -33.49958 1.00000
+ 83 -33.49622 1.00000 -33.49622 1.00000
+ 84 -33.48008 1.00000 -33.48008 1.00000
+ 85 -33.47923 1.00000 -33.47923 1.00000
+ 86 -33.47650 1.00000 -33.47650 1.00000
+ 87 -33.47621 1.00000 -33.47621 1.00000
+ 88 -33.47540 1.00000 -33.47540 1.00000
+ 89 -33.47519 1.00000 -33.47519 1.00000
+ 90 -33.47276 1.00000 -33.47276 1.00000
+ 91 -33.47142 1.00000 -33.47142 1.00000
+ 92 -33.46829 1.00000 -33.46829 1.00000
+ 93 -33.46437 1.00000 -33.46437 1.00000
+ 94 -33.46422 1.00000 -33.46422 1.00000
+ 95 -33.46396 1.00000 -33.46396 1.00000
+ 96 -33.46336 1.00000 -33.46336 1.00000
+ 97 -33.46186 1.00000 -33.46186 1.00000
+ 98 -33.46068 1.00000 -33.46068 1.00000
+ 99 -33.45927 1.00000 -33.45927 1.00000
+ 100 -33.45635 1.00000 -33.45635 1.00000
+ 101 -33.45603 1.00000 -33.45603 1.00000
+ 102 -33.45227 1.00000 -33.45227 1.00000
+ 103 -33.45113 1.00000 -33.45113 1.00000
+ 104 -33.45080 1.00000 -33.45080 1.00000
+ 105 -33.44995 1.00000 -33.44995 1.00000
+ 106 -33.44629 1.00000 -33.44629 1.00000
+ 107 -33.44502 1.00000 -33.44502 1.00000
+ 108 -33.44378 1.00000 -33.44378 1.00000
+ 109 -33.44348 1.00000 -33.44348 1.00000
+ 110 -33.44327 1.00000 -33.44327 1.00000
+ 111 -33.44284 1.00000 -33.44284 1.00000
+ 112 -33.44085 1.00000 -33.44085 1.00000
+ 113 -33.43805 1.00000 -33.43805 1.00000
+ 114 -33.43574 1.00000 -33.43574 1.00000
+ 115 -33.43537 1.00000 -33.43537 1.00000
+ 116 -33.43321 1.00000 -33.43321 1.00000
+ 117 -33.43276 1.00000 -33.43276 1.00000
+ 118 -33.43009 1.00000 -33.43009 1.00000
+ 119 -33.42933 1.00000 -33.42933 1.00000
+ 120 -33.42884 1.00000 -33.42884 1.00000
+ 121 -33.42647 1.00000 -33.42647 1.00000
+ 122 -33.42567 1.00000 -33.42567 1.00000
+ 123 -33.42463 1.00000 -33.42463 1.00000
+ 124 -33.42274 1.00000 -33.42274 1.00000
+ 125 -33.42226 1.00000 -33.42226 1.00000
+ 126 -33.42162 1.00000 -33.42162 1.00000
+ 127 -33.42083 1.00000 -33.42083 1.00000
+ 128 -33.41698 1.00000 -33.41698 1.00000
+ 129 -33.41626 1.00000 -33.41626 1.00000
+ 130 -33.41607 1.00000 -33.41607 1.00000
+ 131 -33.41491 1.00000 -33.41491 1.00000
+ 132 -33.41443 1.00000 -33.41443 1.00000
+ 133 -33.41386 1.00000 -33.41386 1.00000
+ 134 -33.41311 1.00000 -33.41311 1.00000
+ 135 -33.40963 1.00000 -33.40963 1.00000
+ 136 -33.40549 1.00000 -33.40549 1.00000
+ 137 -33.40038 1.00000 -33.40038 1.00000
+ 138 -33.39785 1.00000 -33.39785 1.00000
+ 139 -33.39607 1.00000 -33.39607 1.00000
+ 140 -33.38997 1.00000 -33.38997 1.00000
+ 141 -33.38720 1.00000 -33.38720 1.00000
+ 142 -33.38683 1.00000 -33.38683 1.00000
+ 143 -33.38458 1.00000 -33.38458 1.00000
+ 144 -33.38269 1.00000 -33.38269 1.00000
+ 145 -33.38245 1.00000 -33.38245 1.00000
+ 146 -33.38234 1.00000 -33.38234 1.00000
+ 147 -33.37911 1.00000 -33.37911 1.00000
+ 148 -33.37531 1.00000 -33.37531 1.00000
+ 149 -33.37246 1.00000 -33.37246 1.00000
+ 150 -33.37239 1.00000 -33.37239 1.00000
+ 151 -33.37234 1.00000 -33.37234 1.00000
+ 152 -33.37127 1.00000 -33.37127 1.00000
+ 153 -33.36887 1.00000 -33.36887 1.00000
+ 154 -33.32597 1.00000 -33.32597 1.00000
+ 155 -33.32551 1.00000 -33.32551 1.00000
+ 156 -33.32531 1.00000 -33.32531 1.00000
+ 157 -33.32464 1.00000 -33.32464 1.00000
+ 158 -33.31999 1.00000 -33.31999 1.00000
+ 159 -33.31955 1.00000 -33.31955 1.00000
+ 160 -33.31908 1.00000 -33.31908 1.00000
+ 161 -33.31890 1.00000 -33.31890 1.00000
+ 162 -33.31783 1.00000 -33.31783 1.00000
+ 163 -33.31746 1.00000 -33.31746 1.00000
+ 164 -33.31701 1.00000 -33.31701 1.00000
+ 165 -33.31656 1.00000 -33.31656 1.00000
+ 166 -33.28913 1.00000 -33.28913 1.00000
+ 167 -33.28815 1.00000 -33.28815 1.00000
+ 168 -33.28649 1.00000 -33.28649 1.00000
+ 169 -33.28616 1.00000 -33.28616 1.00000
+ 170 -33.28518 1.00000 -33.28518 1.00000
+ 171 -33.28436 1.00000 -33.28436 1.00000
+ 172 -33.28188 1.00000 -33.28188 1.00000
+ 173 -33.28027 1.00000 -33.28027 1.00000
+ 174 -33.27830 1.00000 -33.27830 1.00000
+ 175 -33.27786 1.00000 -33.27786 1.00000
+ 176 -33.27673 1.00000 -33.27673 1.00000
+ 177 -33.27577 1.00000 -33.27577 1.00000
+ 178 -33.21207 1.00000 -33.21207 1.00000
+ 179 -33.21018 1.00000 -33.21018 1.00000
+ 180 -33.20316 1.00000 -33.20316 1.00000
+ 181 -33.20297 1.00000 -33.20297 1.00000
+ 182 -33.20076 1.00000 -33.20076 1.00000
+ 183 -33.20040 1.00000 -33.20040 1.00000
+ 184 -33.20038 1.00000 -33.20038 1.00000
+ 185 -33.20010 1.00000 -33.20010 1.00000
+ 186 -33.19892 1.00000 -33.19892 1.00000
+ 187 -33.19875 1.00000 -33.19875 1.00000
+ 188 -33.19250 1.00000 -33.19250 1.00000
+ 189 -33.19194 1.00000 -33.19194 1.00000
+ 190 -33.19018 1.00000 -33.19018 1.00000
+ 191 -33.19009 1.00000 -33.19009 1.00000
+ 192 -33.18996 1.00000 -33.18996 1.00000
+ 193 -33.18917 1.00000 -33.18917 1.00000
+ 194 -33.18146 1.00000 -33.18146 1.00000
+ 195 -33.18136 1.00000 -33.18136 1.00000
+ 196 -14.35139 1.00000 -14.35139 1.00000
+ 197 -13.92917 1.00000 -13.92917 1.00000
+ 198 -13.86756 1.00000 -13.86756 1.00000
+ 199 -13.86099 1.00000 -13.86099 1.00000
+ 200 -13.84468 1.00000 -13.84468 1.00000
+ 201 -13.84213 1.00000 -13.84213 1.00000
+ 202 -13.82120 1.00000 -13.82120 1.00000
+ 203 -13.74414 1.00000 -13.74414 1.00000
+ 204 -13.74247 1.00000 -13.74247 1.00000
+ 205 -13.71995 1.00000 -13.71995 1.00000
+ 206 -13.68965 1.00000 -13.68965 1.00000
+ 207 -13.67134 1.00000 -13.67134 1.00000
+ 208 -13.60167 1.00000 -13.60167 1.00000
+ 209 -13.57889 1.00000 -13.57889 1.00000
+ 210 -13.54134 1.00000 -13.54134 1.00000
+ 211 -13.51841 1.00000 -13.51841 1.00000
+ 212 -13.49334 1.00000 -13.49334 1.00000
+ 213 -13.44253 1.00000 -13.44253 1.00000
+ 214 -13.40770 1.00000 -13.40770 1.00000
+ 215 -13.36683 1.00000 -13.36683 1.00000
+ 216 -13.35220 1.00000 -13.35220 1.00000
+ 217 -13.33844 1.00000 -13.33844 1.00000
+ 218 -13.33595 1.00000 -13.33595 1.00000
+ 219 -13.32395 1.00000 -13.32395 1.00000
+ 220 -13.31287 1.00000 -13.31287 1.00000
+ 221 -13.30662 1.00000 -13.30662 1.00000
+ 222 -13.28899 1.00000 -13.28899 1.00000
+ 223 -13.27714 1.00000 -13.27714 1.00000
+ 224 -13.24440 1.00000 -13.24440 1.00000
+ 225 -13.23216 1.00000 -13.23216 1.00000
+ 226 -13.21904 1.00000 -13.21904 1.00000
+ 227 -13.20920 1.00000 -13.20920 1.00000
+ 228 -13.20029 1.00000 -13.20029 1.00000
+ 229 -13.19152 1.00000 -13.19152 1.00000
+ 230 -13.18243 1.00000 -13.18243 1.00000
+ 231 -13.16656 1.00000 -13.16656 1.00000
+ 232 -13.14795 1.00000 -13.14795 1.00000
+ 233 -13.13518 1.00000 -13.13518 1.00000
+ 234 -13.12421 1.00000 -13.12421 1.00000
+ 235 -13.12226 1.00000 -13.12226 1.00000
+ 236 -13.10552 1.00000 -13.10552 1.00000
+ 237 -13.10034 1.00000 -13.10034 1.00000
+ 238 -13.09806 1.00000 -13.09806 1.00000
+ 239 -13.06244 1.00000 -13.06244 1.00000
+ 240 -13.04386 1.00000 -13.04386 1.00000
+ 241 -13.03770 1.00000 -13.03770 1.00000
+ 242 -12.98912 1.00000 -12.98912 1.00000
+ 243 0.43943 1.00000 0.43943 1.00000
+ 244 0.45281 1.00000 0.45281 1.00000
+ 245 0.45527 1.00000 0.45527 1.00000
+ 246 0.53378 1.00000 0.53378 1.00000
+ 247 0.93816 1.00000 0.93816 1.00000
+ 248 0.94100 1.00000 0.94100 1.00000
+ 249 0.94414 1.00000 0.94414 1.00000
+ 250 0.94488 1.00000 0.94488 1.00000
+ 251 1.24448 1.00000 1.24448 1.00000
+ 252 1.28060 1.00000 1.28060 1.00000
+ 253 1.37158 1.00000 1.37158 1.00000
+ 254 1.41364 1.00000 1.41364 1.00000
+ 255 1.42305 1.00000 1.42305 1.00000
+ 256 1.48762 1.00000 1.48762 1.00000
+ 257 1.50799 1.00000 1.50799 1.00000
+ 258 1.51743 1.00000 1.51743 1.00000
+ 259 1.55080 1.00000 1.55080 1.00000
+ 260 1.58822 1.00000 1.58822 1.00000
+ 261 1.60142 1.00000 1.60142 1.00000
+ 262 1.61227 1.00000 1.61227 1.00000
+ 263 1.62458 1.00000 1.62458 1.00000
+ 264 1.65981 1.00000 1.65981 1.00000
+ 265 1.66075 1.00000 1.66075 1.00000
+ 266 1.66311 1.00000 1.66311 1.00000
+ 267 1.68149 1.00000 1.68149 1.00000
+ 268 1.70794 1.00000 1.70794 1.00000
+ 269 1.74426 1.00000 1.74426 1.00000
+ 270 1.77338 1.00000 1.77338 1.00000
+ 271 1.81664 1.00000 1.81664 1.00000
+ 272 1.85007 1.00000 1.85007 1.00000
+ 273 1.85304 1.00000 1.85304 1.00000
+ 274 1.87804 1.00000 1.87804 1.00000
+ 275 1.88584 1.00000 1.88584 1.00000
+ 276 1.99649 1.00000 1.99649 1.00000
+ 277 2.08620 1.00000 2.08620 1.00000
+ 278 2.10617 1.00000 2.10617 1.00000
+ 279 2.15682 1.00000 2.15682 1.00000
+ 280 2.19151 1.00000 2.19151 1.00000
+ 281 2.19996 1.00000 2.19996 1.00000
+ 282 2.26430 1.00000 2.26430 1.00000
+ 283 2.30261 1.00000 2.30261 1.00000
+ 284 2.39886 1.00000 2.39886 1.00000
+ 285 2.44138 1.00000 2.44138 1.00000
+ 286 2.49246 1.00000 2.49246 1.00000
+ 287 2.51823 1.00000 2.51823 1.00000
+ 288 2.52030 1.00000 2.52030 1.00000
+ 289 2.56696 1.00000 2.56696 1.00000
+ 290 2.57417 1.00000 2.57417 1.00000
+ 291 2.60496 1.00000 2.60496 1.00000
+ 292 2.68197 1.00000 2.68197 1.00000
+ 293 2.72616 1.00000 2.72616 1.00000
+ 294 2.73752 1.00000 2.73752 1.00000
+ 295 2.80525 1.00000 2.80525 1.00000
+ 296 2.83449 1.00000 2.83449 1.00000
+ 297 2.86451 1.00000 2.86451 1.00000
+ 298 2.89835 1.00000 2.89835 1.00000
+ 299 2.99614 1.00000 2.99614 1.00000
+ 300 3.03628 1.00000 3.03628 1.00000
+ 301 3.04688 1.00000 3.04688 1.00000
+ 302 3.17653 1.00000 3.17653 1.00000
+ 303 3.24879 1.00000 3.24879 1.00000
+ 304 3.26884 1.00000 3.26884 1.00000
+ 305 3.38265 1.00000 3.38265 1.00000
+ 306 3.39446 1.00000 3.39446 1.00000
+ 307 3.44966 1.00000 3.44966 1.00000
+ 308 3.44974 1.00000 3.44974 1.00000
+ 309 3.51282 1.00000 3.51282 1.00000
+ 310 3.61986 1.00000 3.61986 1.00000
+ 311 3.64137 1.00000 3.64137 1.00000
+ 312 3.67420 1.00000 3.67420 1.00000
+ 313 3.74917 1.00000 3.74917 1.00000
+ 314 4.00783 1.00000 4.00783 1.00000
+ 315 4.04280 1.00000 4.04280 1.00000
+ 316 4.07492 1.00000 4.07492 1.00000
+ 317 4.12913 1.00000 4.12913 1.00000
+ 318 4.13082 1.00000 4.13082 1.00000
+ 319 4.13375 1.00000 4.13375 1.00000
+ 320 4.14829 1.00000 4.14829 1.00000
+ 321 4.15564 1.00000 4.15564 1.00000
+ 322 4.18112 1.00000 4.18112 1.00000
+ 323 4.19833 1.00000 4.19833 1.00000
+ 324 4.23135 1.00000 4.23135 1.00000
+ 325 4.24225 1.00000 4.24225 1.00000
+ 326 4.24955 1.00000 4.24955 1.00000
+ 327 4.26916 1.00000 4.26916 1.00000
+ 328 4.32706 1.00000 4.32706 1.00000
+ 329 4.34961 1.00000 4.34961 1.00000
+ 330 4.36123 1.00000 4.36123 1.00000
+ 331 4.36892 1.00000 4.36892 1.00000
+ 332 4.39766 1.00000 4.39766 1.00000
+ 333 4.40681 1.00000 4.40681 1.00000
+ 334 4.41314 1.00000 4.41314 1.00000
+ 335 4.41452 1.00000 4.41452 1.00000
+ 336 4.42707 1.00000 4.42707 1.00000
+ 337 4.45259 1.00000 4.45259 1.00000
+ 338 4.45820 1.00000 4.45820 1.00000
+ 339 4.46776 1.00000 4.46776 1.00000
+ 340 4.48553 1.00000 4.48553 1.00000
+ 341 4.49044 1.00000 4.49044 1.00000
+ 342 4.51166 1.00000 4.51166 1.00000
+ 343 4.53852 1.00000 4.53852 1.00000
+ 344 4.55050 1.00000 4.55050 1.00000
+ 345 4.57311 1.00000 4.57311 1.00000
+ 346 4.57680 1.00000 4.57680 1.00000
+ 347 4.58187 1.00000 4.58187 1.00000
+ 348 4.64169 1.00000 4.64169 1.00000
+ 349 4.64792 1.00000 4.64792 1.00000
+ 350 4.67078 1.00000 4.67078 1.00000
+ 351 4.67430 1.00000 4.67430 1.00000
+ 352 4.69659 1.00000 4.69659 1.00000
+ 353 4.73865 1.00000 4.73865 1.00000
+ 354 4.74243 1.00000 4.74243 1.00000
+ 355 4.75649 1.00000 4.75649 1.00000
+ 356 4.76564 1.00000 4.76564 1.00000
+ 357 4.77190 1.00000 4.77190 1.00000
+ 358 4.77574 1.00000 4.77574 1.00000
+ 359 4.80643 1.00000 4.80643 1.00000
+ 360 4.82862 1.00000 4.82862 1.00000
+ 361 4.85435 1.00000 4.85435 1.00000
+ 362 4.85674 1.00000 4.85674 1.00000
+ 363 4.92110 1.00000 4.92110 1.00000
+ 364 4.98082 1.00000 4.98082 1.00000
+ 365 4.98796 1.00000 4.98796 1.00000
+ 366 4.99464 1.00000 4.99464 1.00000
+ 367 4.99966 1.00000 4.99966 1.00000
+ 368 5.01292 1.00000 5.01292 1.00000
+ 369 5.01762 1.00000 5.01762 1.00000
+ 370 5.07799 1.00000 5.07799 1.00000
+ 371 5.07950 1.00000 5.07950 1.00000
+ 372 5.11402 1.00000 5.11402 1.00000
+ 373 5.19678 1.00000 5.19678 1.00000
+ 374 5.19930 1.00000 5.19930 1.00000
+ 375 5.23131 1.00000 5.23131 1.00000
+ 376 5.24409 1.00000 5.24409 1.00000
+ 377 5.29867 1.00000 5.29867 1.00000
+ 378 5.30303 1.00000 5.30303 1.00000
+ 379 5.34345 1.00000 5.34345 1.00000
+ 380 5.43540 1.00000 5.43540 1.00000
+ 381 5.44397 1.00000 5.44397 1.00000
+ 382 5.45060 1.00000 5.45060 1.00000
+ 383 5.47361 1.00000 5.47361 1.00000
+ 384 6.95428 0.99999 6.95428 0.99999
+ 385 9.39039 0.00001 9.39039 0.00001
+ 386 10.32340 0.00000 10.32340 0.00000
+ 387 10.46568 0.00000 10.46568 0.00000
+ 388 10.64478 0.00000 10.64478 0.00000
+ 389 11.81415 0.00000 11.81415 0.00000
+ 390 12.04952 0.00000 12.04952 0.00000
+ 391 12.31270 0.00000 12.31270 0.00000
+ 392 12.43615 0.00000 12.43615 0.00000
+ 393 12.44678 0.00000 12.44678 0.00000
+ 394 12.54547 0.00000 12.54547 0.00000
+ 395 12.64119 0.00000 12.64119 0.00000
+ 396 12.68086 0.00000 12.68086 0.00000
+ 397 12.68973 0.00000 12.68973 0.00000
+ 398 12.85995 0.00000 12.85995 0.00000
+ 399 13.01068 0.00000 13.01068 0.00000
+ 400 13.06737 0.00000 13.06737 0.00000
+ 401 13.26934 0.00000 13.26934 0.00000
+ 402 13.27227 0.00000 13.27227 0.00000
+ 403 13.52558 0.00000 13.52558 0.00000
+ 404 13.72561 0.00000 13.72561 0.00000
+ 405 13.76176 0.00000 13.76176 0.00000
+ 406 13.98081 0.00000 13.98081 0.00000
+ 407 14.03260 0.00000 14.03260 0.00000
+ 408 14.05518 0.00000 14.05518 0.00000
+ 409 14.07985 0.00000 14.07985 0.00000
+ 410 14.12828 0.00000 14.12828 0.00000
+ 411 14.13299 0.00000 14.13299 0.00000
+ 412 14.18023 0.00000 14.18023 0.00000
+ 413 14.39253 0.00000 14.39253 0.00000
+ 414 14.47589 0.00000 14.47589 0.00000
+ 415 14.54075 0.00000 14.54075 0.00000
+ 416 14.73024 0.00000 14.73024 0.00000
+ 417 14.73319 0.00000 14.73319 0.00000
+ 418 14.83937 0.00000 14.83937 0.00000
+ 419 14.89733 0.00000 14.89733 0.00000
+ 420 14.93206 0.00000 14.93206 0.00000
+ 421 15.01031 0.00000 15.01031 0.00000
+ 422 15.02435 0.00000 15.02435 0.00000
+ 423 15.15479 0.00000 15.15479 0.00000
+ 424 15.27894 0.00000 15.27894 0.00000
+ 425 15.30373 0.00000 15.30373 0.00000
+ 426 15.40454 0.00000 15.40454 0.00000
+ 427 15.46594 0.00000 15.46594 0.00000
+ 428 15.47239 0.00000 15.47239 0.00000
+ 429 15.49599 0.00000 15.49599 0.00000
+ 430 15.53534 0.00000 15.53534 0.00000
+ 431 15.57412 0.00000 15.57412 0.00000
+ 432 15.67879 0.00000 15.67879 0.00000
+ 433 15.68046 0.00000 15.68046 0.00000
+ 434 15.74768 0.00000 15.74768 0.00000
+ 435 15.87867 0.00000 15.87867 0.00000
+ 436 15.90290 0.00000 15.90290 0.00000
+ 437 15.97432 0.00000 15.97432 0.00000
+ 438 16.27138 0.00000 16.27138 0.00000
+ 439 16.33012 0.00000 16.33012 0.00000
+ 440 16.33472 0.00000 16.33472 0.00000
+ 441 16.38712 0.00000 16.38712 0.00000
+ 442 16.39060 0.00000 16.39060 0.00000
+ 443 16.47875 0.00000 16.47875 0.00000
+ 444 16.49745 0.00000 16.49745 0.00000
+ 445 16.50060 0.00000 16.50060 0.00000
+ 446 16.55614 0.00000 16.55614 0.00000
+ 447 16.60084 0.00000 16.60084 0.00000
+ 448 16.65069 0.00000 16.65069 0.00000
+ 449 16.71551 0.00000 16.71551 0.00000
+ 450 16.74509 0.00000 16.74509 0.00000
+ 451 16.76895 0.00000 16.76895 0.00000
+ 452 16.87998 0.00000 16.87998 0.00000
+ 453 16.98551 0.00000 16.98551 0.00000
+ 454 17.00333 0.00000 17.00333 0.00000
+ 455 17.00794 0.00000 17.00794 0.00000
+ 456 17.09754 0.00000 17.09754 0.00000
+ 457 17.11468 0.00000 17.11468 0.00000
+ 458 17.16533 0.00000 17.16533 0.00000
+ 459 17.17002 0.00000 17.17002 0.00000
+ 460 17.18662 0.00000 17.18662 0.00000
+ 461 17.18884 0.00000 17.18884 0.00000
+ 462 17.26411 0.00000 17.26411 0.00000
+ 463 17.32003 0.00000 17.32003 0.00000
+ 464 17.35837 0.00000 17.35837 0.00000
+ 465 17.50612 0.00000 17.50614 0.00000
+
+Fermi level: 8.17233
+
+Gap: 2.436 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01652 -0.00883 -0.01880
+ 1 Mg 0.00785 -0.00857 -0.00274
+ 2 Mg 0.00011 0.00937 -0.00985
+ 3 Mg 0.00998 0.00458 -0.01307
+ 4 Mg -0.00785 0.00857 0.00274
+ 5 Mg 0.00042 0.00681 0.00591
+ 6 Mg 0.01652 0.00883 0.01880
+ 7 Mg -0.01913 0.00504 -0.00561
+ 8 Mg -0.00296 -0.00724 -0.00452
+ 9 Mg -0.00998 -0.00458 0.01307
+ 10 Mg 0.00548 -0.00497 -0.00224
+ 11 Mg -0.00011 -0.00937 0.00985
+ 12 Mg -0.00134 0.00314 0.00916
+ 13 Mg 0.00334 0.00645 -0.00263
+ 14 Mg -0.00987 0.02522 -0.01016
+ 15 Mg 0.00685 0.02451 0.01839
+ 16 Mg -0.00364 -0.00889 0.01818
+ 17 Mg 0.00507 0.00689 0.02513
+ 18 Mg 0.00251 -0.00341 0.00350
+ 19 Mg -0.00559 -0.02430 -0.01909
+ 20 Mg 0.00951 0.00209 0.01786
+ 21 Mg 0.01382 -0.00412 0.01712
+ 22 Mg -0.00746 -0.00463 -0.00430
+ 23 Mg 0.01058 -0.00756 0.00395
+ 24 Mg 0.02075 -0.02052 0.03130
+ 25 Mg -0.00831 0.00505 -0.02016
+ 26 Mg 0.00402 0.01058 -0.00381
+ 27 Mg 0.00559 0.02430 0.01909
+ 28 Mg -0.00251 0.00341 -0.00350
+ 29 Mg 0.00364 0.00889 -0.01818
+ 30 Mg -0.00685 -0.02451 -0.01839
+ 31 Mg 0.00988 -0.02522 0.01017
+ 32 Mg 0.01697 -0.00002 -0.00181
+ 33 Mg 0.00831 -0.00505 0.02016
+ 34 Mg -0.02075 0.02053 -0.03131
+ 35 Mg 0.00746 0.00463 0.00430
+ 36 Mg -0.01382 0.00412 -0.01712
+ 37 Mg -0.00951 -0.00209 -0.01787
+ 38 Mg 0.00296 0.00724 0.00452
+ 39 Mg 0.01913 -0.00504 0.00561
+ 40 Mg -0.00402 -0.01058 0.00381
+ 41 Mg -0.00042 -0.00681 -0.00591
+ 42 Mg -0.00333 -0.00646 0.00263
+ 43 Mg 0.00134 -0.00314 -0.00916
+ 44 Mg -0.01697 0.00002 0.00181
+ 45 Mg -0.00548 0.00496 0.00224
+ 46 Mg -0.00507 -0.00689 -0.02512
+ 47 Mg -0.01058 0.00756 -0.00395
+ 48 Mg 0.00000 -0.00000 -0.00000
+ 49 O -0.00574 0.02190 -0.02120
+ 50 O -0.01618 -0.00851 0.00084
+ 51 O 0.00024 0.02146 0.01996
+ 52 O 0.01135 0.00596 -0.02457
+ 53 O 0.00546 0.00092 -0.00302
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O 0.04124 -0.01320 0.01204
+ 56 O -0.01134 -0.00596 0.02457
+ 57 O -0.02094 0.01741 0.01070
+ 58 O 0.05196 0.00878 -0.02869
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.00731 0.02141 -0.03884
+ 61 O 0.01618 0.00851 -0.00084
+ 62 O -0.01492 -0.02347 0.00909
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.00574 -0.02190 0.02121
+ 65 O 0.01472 0.00249 -0.00813
+ 66 O -0.00731 -0.02141 0.03884
+ 67 O 0.00031 0.01008 0.00365
+ 68 O -0.01999 0.02766 0.00728
+ 69 O -0.00024 -0.02145 -0.01996
+ 70 O -0.03981 -0.00673 0.02198
+ 71 O -0.04124 0.01320 -0.01203
+ 72 O -0.00698 -0.05265 -0.02877
+ 73 O -0.00901 -0.03256 0.00872
+ 74 O -0.00546 -0.00092 0.00301
+ 75 O 0.02024 -0.01944 0.01320
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O 0.02753 0.00061 0.00311
+ 78 O 0.00901 0.03256 -0.00873
+ 79 O 0.00698 0.05265 0.02877
+ 80 O -0.05196 -0.00878 0.02869
+ 81 O -0.01097 -0.02327 -0.01404
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.01094 0.00392 0.01414
+ 84 O 0.01998 -0.02766 -0.00728
+ 85 O -0.00031 -0.01008 -0.00366
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O -0.01472 -0.00249 0.00813
+ 88 O 0.01094 -0.00392 -0.01414
+ 89 O 0.01492 0.02347 -0.00909
+ 90 O -0.00000 0.00000 0.00000
+ 91 O 0.03981 0.00673 -0.02197
+ 92 O -0.02753 -0.00061 -0.00310
+ 93 O 0.02094 -0.01741 -0.01070
+ 94 O -0.02024 0.01945 -0.01320
+ 95 O 0.01097 0.02327 0.01404
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.268982 0.126726 7.768050 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.559863 -2.169949 7.098070 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178977 5.253735 7.779788 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.409317 2.909042 7.055294 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.841138 0.136325 7.845948 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.652314 0.585407 6.335800 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.550257 -2.160349 7.175968 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.006972 -1.726852 5.717225 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.486820 -1.285048 4.251451 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.028134 5.225451 7.888723 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.597349 5.661146 6.434957 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.741526 2.880758 7.164230 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.821037 3.356866 5.673757 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.839114 3.771371 4.269730 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.470403 0.523971 6.446797 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.892024 0.971508 4.990964 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.731212 1.435402 3.536878 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.214886 -1.709944 5.704953 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.586428 -1.319925 4.280970 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003126 -0.821256 2.820551 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.580802 5.681147 6.414411 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.103345 6.228358 5.276952 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.538989 6.533820 3.534560 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.331377 3.318523 5.734496 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.862639 3.535525 4.456555 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.123503 4.022901 2.753739 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.041929 1.015419 4.974839 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.440577 1.402292 3.584029 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.851022 1.900961 2.123609 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.168663 -0.854367 2.867701 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.545427 -0.390472 1.413615 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032952 0.057064 -0.042218 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.221657 6.112828 4.990564 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.842227 6.726251 3.650842 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.143914 7.213627 1.948024 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.257715 4.215332 2.870020 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.822072 4.520794 1.127627 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.862077 5.068005 -0.009832 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.924270 1.866084 2.153128 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.430478 2.307887 0.687354 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.707874 -0.434385 1.429741 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.089765 -0.004372 0.068779 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.191962 6.977780 2.134849 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.539763 7.392286 0.730823 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.809421 4.636324 1.414015 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.316074 5.088005 -0.030379 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.534917 2.290980 0.699626 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.699700 7.430629 0.670083 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859362 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.316844 -0.194206 4.643021 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.474400 7.771765 3.935624 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.416940 4.947923 4.647473 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.089778 2.613839 3.949202 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.781349 -0.132072 4.582462 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290517 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.806846 7.661822 3.885427 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.941298 8.135313 2.455377 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.238886 8.527563 1.124962 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.590337 4.960501 4.554653 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015538 5.374575 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.040490 2.667274 3.891048 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.556677 2.977386 2.468955 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.068743 3.504347 1.090144 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.879393 0.775242 1.761558 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.792136 1.148080 0.401501 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.678235 8.081878 2.513531 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.945247 8.712155 0.955301 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.672409 6.402062 8.163022 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.698213 5.801228 1.757107 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.008410 6.244924 0.359745 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.525571 3.087329 2.519152 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.005395 3.500054 1.061895 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.574701 1.288252 8.231675 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.218800 0.713108 1.822117 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.701846 1.211551 0.336579 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.500082 6.370397 8.219567 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.300201 6.846240 6.712343 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.724121 7.249099 5.342685 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.309063 5.788651 1.849927 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.833250 6.229123 0.359606 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.488755 1.279399 8.014560 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.202493 1.732430 6.780996 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.663972 2.036996 5.449278 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.354685 -0.567045 6.003079 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.948695 6.855094 6.929458 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.350018 7.244804 5.314435 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.289685 4.504228 6.044834 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.062631 1.764096 6.724450 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.520160 2.221588 5.279617 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.735605 -0.630515 6.068000 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.885476 4.520027 6.044974 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:39:08 60.120562 -3.28 +0.0000
+iter: 2 18:39:13 60.119939 -4.29 -3.53 +0.0000
+iter: 3 18:39:17 60.119439c -5.27 -3.52 +0.0000
+iter: 4 18:39:22 60.120781c -4.96 -3.45 +0.0000
+iter: 5 18:39:27 60.120841c -6.25 -3.94 +0.0000
+iter: 6 18:39:31 60.120879c -6.26 -4.02c +0.0000
+iter: 7 18:39:36 60.120866c -6.68 -4.47c +0.0000
+iter: 8 18:39:40 60.120882c -6.95 -4.44c +0.0000
+iter: 9 18:39:45 60.120882c -7.78c -4.80c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.650780, -7.465478, -3.464664) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1245.073223
+Potential: +1791.162669
+External: +0.000000
+XC: -495.803397
+Entropy (-ST): -0.000028
+Local: +9.834847
+SIC: +0.000000
+--------------------------
+Free energy: +60.120869
+Extrapolated: +60.120882
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.93884 1.00000 -68.93884 1.00000
+ 1 -67.21967 1.00000 -67.21967 1.00000
+ 2 -67.21956 1.00000 -67.21956 1.00000
+ 3 -67.21285 1.00000 -67.21285 1.00000
+ 4 -67.21282 1.00000 -67.21282 1.00000
+ 5 -67.21249 1.00000 -67.21249 1.00000
+ 6 -67.21194 1.00000 -67.21194 1.00000
+ 7 -66.80573 1.00000 -66.80573 1.00000
+ 8 -66.80487 1.00000 -66.80487 1.00000
+ 9 -66.80440 1.00000 -66.80440 1.00000
+ 10 -66.80405 1.00000 -66.80405 1.00000
+ 11 -66.71289 1.00000 -66.71289 1.00000
+ 12 -66.71148 1.00000 -66.71148 1.00000
+ 13 -66.71124 1.00000 -66.71124 1.00000
+ 14 -66.71085 1.00000 -66.71085 1.00000
+ 15 -66.71072 1.00000 -66.71072 1.00000
+ 16 -66.71058 1.00000 -66.71058 1.00000
+ 17 -66.70928 1.00000 -66.70928 1.00000
+ 18 -66.70920 1.00000 -66.70920 1.00000
+ 19 -66.70902 1.00000 -66.70902 1.00000
+ 20 -66.70844 1.00000 -66.70844 1.00000
+ 21 -66.70843 1.00000 -66.70843 1.00000
+ 22 -66.70840 1.00000 -66.70840 1.00000
+ 23 -66.68827 1.00000 -66.68827 1.00000
+ 24 -66.68716 1.00000 -66.68716 1.00000
+ 25 -66.68700 1.00000 -66.68700 1.00000
+ 26 -66.68649 1.00000 -66.68649 1.00000
+ 27 -66.68569 1.00000 -66.68569 1.00000
+ 28 -66.68560 1.00000 -66.68560 1.00000
+ 29 -66.68502 1.00000 -66.68502 1.00000
+ 30 -66.68405 1.00000 -66.68405 1.00000
+ 31 -66.63936 1.00000 -66.63936 1.00000
+ 32 -66.63908 1.00000 -66.63908 1.00000
+ 33 -66.63854 1.00000 -66.63854 1.00000
+ 34 -66.63849 1.00000 -66.63849 1.00000
+ 35 -66.58347 1.00000 -66.58347 1.00000
+ 36 -66.58292 1.00000 -66.58292 1.00000
+ 37 -66.58260 1.00000 -66.58260 1.00000
+ 38 -66.58252 1.00000 -66.58252 1.00000
+ 39 -66.58099 1.00000 -66.58099 1.00000
+ 40 -66.58080 1.00000 -66.58080 1.00000
+ 41 -66.54698 1.00000 -66.54698 1.00000
+ 42 -66.54675 1.00000 -66.54675 1.00000
+ 43 -66.46441 1.00000 -66.46441 1.00000
+ 44 -66.46370 1.00000 -66.46370 1.00000
+ 45 -66.46278 1.00000 -66.46278 1.00000
+ 46 -66.46267 1.00000 -66.46267 1.00000
+ 47 -66.46207 1.00000 -66.46207 1.00000
+ 48 -66.46199 1.00000 -66.46199 1.00000
+ 49 -35.69261 1.00000 -35.69261 1.00000
+ 50 -35.68530 1.00000 -35.68530 1.00000
+ 51 -35.67771 1.00000 -35.67771 1.00000
+ 52 -34.02078 1.00000 -34.02078 1.00000
+ 53 -34.01463 1.00000 -34.01463 1.00000
+ 54 -34.01258 1.00000 -34.01258 1.00000
+ 55 -34.00985 1.00000 -34.00985 1.00000
+ 56 -34.00641 1.00000 -34.00641 1.00000
+ 57 -34.00609 1.00000 -34.00609 1.00000
+ 58 -33.93383 1.00000 -33.93383 1.00000
+ 59 -33.93243 1.00000 -33.93243 1.00000
+ 60 -33.92698 1.00000 -33.92698 1.00000
+ 61 -33.92426 1.00000 -33.92426 1.00000
+ 62 -33.92357 1.00000 -33.92357 1.00000
+ 63 -33.92312 1.00000 -33.92312 1.00000
+ 64 -33.92286 1.00000 -33.92286 1.00000
+ 65 -33.92142 1.00000 -33.92142 1.00000
+ 66 -33.91834 1.00000 -33.91834 1.00000
+ 67 -33.91825 1.00000 -33.91825 1.00000
+ 68 -33.91798 1.00000 -33.91798 1.00000
+ 69 -33.91458 1.00000 -33.91458 1.00000
+ 70 -33.56643 1.00000 -33.56643 1.00000
+ 71 -33.56440 1.00000 -33.56440 1.00000
+ 72 -33.56111 1.00000 -33.56111 1.00000
+ 73 -33.55985 1.00000 -33.55985 1.00000
+ 74 -33.55630 1.00000 -33.55630 1.00000
+ 75 -33.55231 1.00000 -33.55231 1.00000
+ 76 -33.53508 1.00000 -33.53508 1.00000
+ 77 -33.53496 1.00000 -33.53496 1.00000
+ 78 -33.53418 1.00000 -33.53418 1.00000
+ 79 -33.52965 1.00000 -33.52965 1.00000
+ 80 -33.52840 1.00000 -33.52840 1.00000
+ 81 -33.52809 1.00000 -33.52809 1.00000
+ 82 -33.50047 1.00000 -33.50047 1.00000
+ 83 -33.49710 1.00000 -33.49710 1.00000
+ 84 -33.48121 1.00000 -33.48121 1.00000
+ 85 -33.48042 1.00000 -33.48042 1.00000
+ 86 -33.47949 1.00000 -33.47949 1.00000
+ 87 -33.47748 1.00000 -33.47748 1.00000
+ 88 -33.47031 1.00000 -33.47031 1.00000
+ 89 -33.46791 1.00000 -33.46791 1.00000
+ 90 -33.46783 1.00000 -33.46783 1.00000
+ 91 -33.46541 1.00000 -33.46541 1.00000
+ 92 -33.46162 1.00000 -33.46162 1.00000
+ 93 -33.46138 1.00000 -33.46138 1.00000
+ 94 -33.46124 1.00000 -33.46124 1.00000
+ 95 -33.45849 1.00000 -33.45849 1.00000
+ 96 -33.45713 1.00000 -33.45713 1.00000
+ 97 -33.45683 1.00000 -33.45683 1.00000
+ 98 -33.45645 1.00000 -33.45645 1.00000
+ 99 -33.45638 1.00000 -33.45638 1.00000
+ 100 -33.45566 1.00000 -33.45566 1.00000
+ 101 -33.45426 1.00000 -33.45426 1.00000
+ 102 -33.45371 1.00000 -33.45371 1.00000
+ 103 -33.45347 1.00000 -33.45347 1.00000
+ 104 -33.45187 1.00000 -33.45187 1.00000
+ 105 -33.44928 1.00000 -33.44928 1.00000
+ 106 -33.44873 1.00000 -33.44873 1.00000
+ 107 -33.44581 1.00000 -33.44581 1.00000
+ 108 -33.44481 1.00000 -33.44481 1.00000
+ 109 -33.44443 1.00000 -33.44443 1.00000
+ 110 -33.44077 1.00000 -33.44077 1.00000
+ 111 -33.43940 1.00000 -33.43940 1.00000
+ 112 -33.43934 1.00000 -33.43934 1.00000
+ 113 -33.43521 1.00000 -33.43521 1.00000
+ 114 -33.43237 1.00000 -33.43237 1.00000
+ 115 -33.42983 1.00000 -33.42983 1.00000
+ 116 -33.42977 1.00000 -33.42977 1.00000
+ 117 -33.42949 1.00000 -33.42949 1.00000
+ 118 -33.42894 1.00000 -33.42894 1.00000
+ 119 -33.42812 1.00000 -33.42812 1.00000
+ 120 -33.42799 1.00000 -33.42799 1.00000
+ 121 -33.42594 1.00000 -33.42594 1.00000
+ 122 -33.42419 1.00000 -33.42419 1.00000
+ 123 -33.42353 1.00000 -33.42353 1.00000
+ 124 -33.42246 1.00000 -33.42246 1.00000
+ 125 -33.42185 1.00000 -33.42185 1.00000
+ 126 -33.42166 1.00000 -33.42166 1.00000
+ 127 -33.42094 1.00000 -33.42094 1.00000
+ 128 -33.41957 1.00000 -33.41957 1.00000
+ 129 -33.41798 1.00000 -33.41798 1.00000
+ 130 -33.41785 1.00000 -33.41785 1.00000
+ 131 -33.41619 1.00000 -33.41619 1.00000
+ 132 -33.41201 1.00000 -33.41201 1.00000
+ 133 -33.41105 1.00000 -33.41105 1.00000
+ 134 -33.41077 1.00000 -33.41077 1.00000
+ 135 -33.40926 1.00000 -33.40926 1.00000
+ 136 -33.40820 1.00000 -33.40820 1.00000
+ 137 -33.40596 1.00000 -33.40596 1.00000
+ 138 -33.40487 1.00000 -33.40487 1.00000
+ 139 -33.40352 1.00000 -33.40352 1.00000
+ 140 -33.38819 1.00000 -33.38819 1.00000
+ 141 -33.38373 1.00000 -33.38373 1.00000
+ 142 -33.37751 1.00000 -33.37751 1.00000
+ 143 -33.37483 1.00000 -33.37483 1.00000
+ 144 -33.37407 1.00000 -33.37407 1.00000
+ 145 -33.37382 1.00000 -33.37382 1.00000
+ 146 -33.37372 1.00000 -33.37372 1.00000
+ 147 -33.37243 1.00000 -33.37243 1.00000
+ 148 -33.37017 1.00000 -33.37017 1.00000
+ 149 -33.36836 1.00000 -33.36836 1.00000
+ 150 -33.36206 1.00000 -33.36206 1.00000
+ 151 -33.36192 1.00000 -33.36192 1.00000
+ 152 -33.36126 1.00000 -33.36126 1.00000
+ 153 -33.36106 1.00000 -33.36106 1.00000
+ 154 -33.32434 1.00000 -33.32434 1.00000
+ 155 -33.32401 1.00000 -33.32401 1.00000
+ 156 -33.32357 1.00000 -33.32357 1.00000
+ 157 -33.32281 1.00000 -33.32281 1.00000
+ 158 -33.31985 1.00000 -33.31985 1.00000
+ 159 -33.31851 1.00000 -33.31851 1.00000
+ 160 -33.31789 1.00000 -33.31789 1.00000
+ 161 -33.31750 1.00000 -33.31750 1.00000
+ 162 -33.31604 1.00000 -33.31604 1.00000
+ 163 -33.31575 1.00000 -33.31575 1.00000
+ 164 -33.31524 1.00000 -33.31524 1.00000
+ 165 -33.31496 1.00000 -33.31496 1.00000
+ 166 -33.31444 1.00000 -33.31444 1.00000
+ 167 -33.31393 1.00000 -33.31393 1.00000
+ 168 -33.31323 1.00000 -33.31323 1.00000
+ 169 -33.31290 1.00000 -33.31290 1.00000
+ 170 -33.30804 1.00000 -33.30804 1.00000
+ 171 -33.30657 1.00000 -33.30657 1.00000
+ 172 -33.28729 1.00000 -33.28729 1.00000
+ 173 -33.28650 1.00000 -33.28650 1.00000
+ 174 -33.28190 1.00000 -33.28190 1.00000
+ 175 -33.28065 1.00000 -33.28065 1.00000
+ 176 -33.27868 1.00000 -33.27868 1.00000
+ 177 -33.27824 1.00000 -33.27824 1.00000
+ 178 -33.21426 1.00000 -33.21426 1.00000
+ 179 -33.21239 1.00000 -33.21239 1.00000
+ 180 -33.20454 1.00000 -33.20454 1.00000
+ 181 -33.20414 1.00000 -33.20414 1.00000
+ 182 -33.20269 1.00000 -33.20269 1.00000
+ 183 -33.20244 1.00000 -33.20244 1.00000
+ 184 -33.20106 1.00000 -33.20106 1.00000
+ 185 -33.20073 1.00000 -33.20073 1.00000
+ 186 -33.20062 1.00000 -33.20062 1.00000
+ 187 -33.20041 1.00000 -33.20041 1.00000
+ 188 -33.19451 1.00000 -33.19451 1.00000
+ 189 -33.19371 1.00000 -33.19371 1.00000
+ 190 -33.19276 1.00000 -33.19276 1.00000
+ 191 -33.19202 1.00000 -33.19202 1.00000
+ 192 -33.19078 1.00000 -33.19078 1.00000
+ 193 -33.19002 1.00000 -33.19002 1.00000
+ 194 -33.18340 1.00000 -33.18340 1.00000
+ 195 -33.18328 1.00000 -33.18328 1.00000
+ 196 -14.35094 1.00000 -14.35094 1.00000
+ 197 -13.93329 1.00000 -13.93329 1.00000
+ 198 -13.86142 1.00000 -13.86142 1.00000
+ 199 -13.86034 1.00000 -13.86034 1.00000
+ 200 -13.85031 1.00000 -13.85031 1.00000
+ 201 -13.84158 1.00000 -13.84158 1.00000
+ 202 -13.82883 1.00000 -13.82883 1.00000
+ 203 -13.74414 1.00000 -13.74414 1.00000
+ 204 -13.73855 1.00000 -13.73855 1.00000
+ 205 -13.71371 1.00000 -13.71371 1.00000
+ 206 -13.69147 1.00000 -13.69147 1.00000
+ 207 -13.66921 1.00000 -13.66921 1.00000
+ 208 -13.60981 1.00000 -13.60981 1.00000
+ 209 -13.57912 1.00000 -13.57912 1.00000
+ 210 -13.54273 1.00000 -13.54273 1.00000
+ 211 -13.51458 1.00000 -13.51458 1.00000
+ 212 -13.48779 1.00000 -13.48779 1.00000
+ 213 -13.44291 1.00000 -13.44291 1.00000
+ 214 -13.40396 1.00000 -13.40396 1.00000
+ 215 -13.37140 1.00000 -13.37140 1.00000
+ 216 -13.35230 1.00000 -13.35230 1.00000
+ 217 -13.33876 1.00000 -13.33876 1.00000
+ 218 -13.33616 1.00000 -13.33616 1.00000
+ 219 -13.32130 1.00000 -13.32130 1.00000
+ 220 -13.31476 1.00000 -13.31476 1.00000
+ 221 -13.29984 1.00000 -13.29984 1.00000
+ 222 -13.28376 1.00000 -13.28376 1.00000
+ 223 -13.27178 1.00000 -13.27178 1.00000
+ 224 -13.24023 1.00000 -13.24023 1.00000
+ 225 -13.23499 1.00000 -13.23499 1.00000
+ 226 -13.21318 1.00000 -13.21318 1.00000
+ 227 -13.20897 1.00000 -13.20897 1.00000
+ 228 -13.19705 1.00000 -13.19705 1.00000
+ 229 -13.19491 1.00000 -13.19491 1.00000
+ 230 -13.17779 1.00000 -13.17779 1.00000
+ 231 -13.16805 1.00000 -13.16805 1.00000
+ 232 -13.14709 1.00000 -13.14709 1.00000
+ 233 -13.13245 1.00000 -13.13245 1.00000
+ 234 -13.12571 1.00000 -13.12571 1.00000
+ 235 -13.12020 1.00000 -13.12020 1.00000
+ 236 -13.10255 1.00000 -13.10255 1.00000
+ 237 -13.09845 1.00000 -13.09845 1.00000
+ 238 -13.09545 1.00000 -13.09545 1.00000
+ 239 -13.06548 1.00000 -13.06548 1.00000
+ 240 -13.04982 1.00000 -13.04982 1.00000
+ 241 -13.04816 1.00000 -13.04816 1.00000
+ 242 -12.99909 1.00000 -12.99909 1.00000
+ 243 0.44053 1.00000 0.44053 1.00000
+ 244 0.45116 1.00000 0.45116 1.00000
+ 245 0.45674 1.00000 0.45674 1.00000
+ 246 0.53436 1.00000 0.53436 1.00000
+ 247 0.94098 1.00000 0.94098 1.00000
+ 248 0.94163 1.00000 0.94163 1.00000
+ 249 0.94205 1.00000 0.94205 1.00000
+ 250 0.94833 1.00000 0.94833 1.00000
+ 251 1.23616 1.00000 1.23616 1.00000
+ 252 1.27719 1.00000 1.27719 1.00000
+ 253 1.37085 1.00000 1.37085 1.00000
+ 254 1.41826 1.00000 1.41826 1.00000
+ 255 1.43336 1.00000 1.43336 1.00000
+ 256 1.48493 1.00000 1.48493 1.00000
+ 257 1.50626 1.00000 1.50626 1.00000
+ 258 1.51842 1.00000 1.51842 1.00000
+ 259 1.55408 1.00000 1.55408 1.00000
+ 260 1.58158 1.00000 1.58158 1.00000
+ 261 1.60642 1.00000 1.60642 1.00000
+ 262 1.61401 1.00000 1.61401 1.00000
+ 263 1.62151 1.00000 1.62151 1.00000
+ 264 1.66062 1.00000 1.66062 1.00000
+ 265 1.66251 1.00000 1.66251 1.00000
+ 266 1.66558 1.00000 1.66558 1.00000
+ 267 1.67867 1.00000 1.67867 1.00000
+ 268 1.70884 1.00000 1.70884 1.00000
+ 269 1.74455 1.00000 1.74455 1.00000
+ 270 1.77428 1.00000 1.77428 1.00000
+ 271 1.81553 1.00000 1.81553 1.00000
+ 272 1.84224 1.00000 1.84224 1.00000
+ 273 1.85230 1.00000 1.85230 1.00000
+ 274 1.87821 1.00000 1.87821 1.00000
+ 275 1.89124 1.00000 1.89124 1.00000
+ 276 1.99875 1.00000 1.99875 1.00000
+ 277 2.09106 1.00000 2.09106 1.00000
+ 278 2.10144 1.00000 2.10144 1.00000
+ 279 2.15838 1.00000 2.15838 1.00000
+ 280 2.19036 1.00000 2.19036 1.00000
+ 281 2.19890 1.00000 2.19890 1.00000
+ 282 2.26199 1.00000 2.26199 1.00000
+ 283 2.29808 1.00000 2.29808 1.00000
+ 284 2.39990 1.00000 2.39990 1.00000
+ 285 2.43363 1.00000 2.43363 1.00000
+ 286 2.50240 1.00000 2.50240 1.00000
+ 287 2.51934 1.00000 2.51934 1.00000
+ 288 2.52432 1.00000 2.52432 1.00000
+ 289 2.57202 1.00000 2.57202 1.00000
+ 290 2.57342 1.00000 2.57342 1.00000
+ 291 2.59555 1.00000 2.59555 1.00000
+ 292 2.67434 1.00000 2.67434 1.00000
+ 293 2.72063 1.00000 2.72063 1.00000
+ 294 2.73915 1.00000 2.73915 1.00000
+ 295 2.80678 1.00000 2.80678 1.00000
+ 296 2.83510 1.00000 2.83510 1.00000
+ 297 2.86286 1.00000 2.86286 1.00000
+ 298 2.90213 1.00000 2.90213 1.00000
+ 299 3.00391 1.00000 3.00391 1.00000
+ 300 3.03609 1.00000 3.03609 1.00000
+ 301 3.04601 1.00000 3.04601 1.00000
+ 302 3.17835 1.00000 3.17835 1.00000
+ 303 3.25075 1.00000 3.25075 1.00000
+ 304 3.26584 1.00000 3.26584 1.00000
+ 305 3.38154 1.00000 3.38154 1.00000
+ 306 3.39649 1.00000 3.39649 1.00000
+ 307 3.44970 1.00000 3.44970 1.00000
+ 308 3.45065 1.00000 3.45065 1.00000
+ 309 3.51805 1.00000 3.51805 1.00000
+ 310 3.61995 1.00000 3.61995 1.00000
+ 311 3.64225 1.00000 3.64225 1.00000
+ 312 3.67300 1.00000 3.67300 1.00000
+ 313 3.74702 1.00000 3.74702 1.00000
+ 314 4.00428 1.00000 4.00428 1.00000
+ 315 4.04144 1.00000 4.04144 1.00000
+ 316 4.07710 1.00000 4.07710 1.00000
+ 317 4.12677 1.00000 4.12677 1.00000
+ 318 4.12892 1.00000 4.12892 1.00000
+ 319 4.13203 1.00000 4.13203 1.00000
+ 320 4.14555 1.00000 4.14555 1.00000
+ 321 4.15424 1.00000 4.15424 1.00000
+ 322 4.18413 1.00000 4.18413 1.00000
+ 323 4.19738 1.00000 4.19738 1.00000
+ 324 4.24016 1.00000 4.24016 1.00000
+ 325 4.24754 1.00000 4.24754 1.00000
+ 326 4.25090 1.00000 4.25090 1.00000
+ 327 4.26815 1.00000 4.26815 1.00000
+ 328 4.32908 1.00000 4.32908 1.00000
+ 329 4.34505 1.00000 4.34505 1.00000
+ 330 4.36193 1.00000 4.36193 1.00000
+ 331 4.36604 1.00000 4.36604 1.00000
+ 332 4.39651 1.00000 4.39651 1.00000
+ 333 4.40034 1.00000 4.40034 1.00000
+ 334 4.41067 1.00000 4.41067 1.00000
+ 335 4.41357 1.00000 4.41357 1.00000
+ 336 4.42981 1.00000 4.42981 1.00000
+ 337 4.45388 1.00000 4.45388 1.00000
+ 338 4.46373 1.00000 4.46373 1.00000
+ 339 4.46728 1.00000 4.46728 1.00000
+ 340 4.48478 1.00000 4.48478 1.00000
+ 341 4.49077 1.00000 4.49077 1.00000
+ 342 4.51624 1.00000 4.51624 1.00000
+ 343 4.54159 1.00000 4.54159 1.00000
+ 344 4.55531 1.00000 4.55531 1.00000
+ 345 4.57284 1.00000 4.57284 1.00000
+ 346 4.57693 1.00000 4.57693 1.00000
+ 347 4.58053 1.00000 4.58053 1.00000
+ 348 4.64220 1.00000 4.64220 1.00000
+ 349 4.64475 1.00000 4.64475 1.00000
+ 350 4.66457 1.00000 4.66457 1.00000
+ 351 4.67952 1.00000 4.67952 1.00000
+ 352 4.69769 1.00000 4.69769 1.00000
+ 353 4.73309 1.00000 4.73309 1.00000
+ 354 4.74701 1.00000 4.74701 1.00000
+ 355 4.75465 1.00000 4.75465 1.00000
+ 356 4.76584 1.00000 4.76584 1.00000
+ 357 4.77007 1.00000 4.77007 1.00000
+ 358 4.77064 1.00000 4.77064 1.00000
+ 359 4.80532 1.00000 4.80532 1.00000
+ 360 4.83163 1.00000 4.83163 1.00000
+ 361 4.85379 1.00000 4.85379 1.00000
+ 362 4.85479 1.00000 4.85479 1.00000
+ 363 4.91658 1.00000 4.91658 1.00000
+ 364 4.98009 1.00000 4.98009 1.00000
+ 365 4.99084 1.00000 4.99084 1.00000
+ 366 4.99800 1.00000 4.99800 1.00000
+ 367 5.00334 1.00000 5.00334 1.00000
+ 368 5.01465 1.00000 5.01465 1.00000
+ 369 5.01966 1.00000 5.01966 1.00000
+ 370 5.07590 1.00000 5.07590 1.00000
+ 371 5.07974 1.00000 5.07974 1.00000
+ 372 5.11074 1.00000 5.11074 1.00000
+ 373 5.19345 1.00000 5.19345 1.00000
+ 374 5.19827 1.00000 5.19827 1.00000
+ 375 5.23573 1.00000 5.23573 1.00000
+ 376 5.25078 1.00000 5.25078 1.00000
+ 377 5.30004 1.00000 5.30004 1.00000
+ 378 5.30295 1.00000 5.30295 1.00000
+ 379 5.34422 1.00000 5.34422 1.00000
+ 380 5.43307 1.00000 5.43307 1.00000
+ 381 5.44538 1.00000 5.44538 1.00000
+ 382 5.44614 1.00000 5.44614 1.00000
+ 383 5.46973 1.00000 5.46973 1.00000
+ 384 6.95846 0.99999 6.95846 0.99999
+ 385 9.39002 0.00001 9.39002 0.00001
+ 386 10.28530 0.00000 10.28530 0.00000
+ 387 10.47566 0.00000 10.47566 0.00000
+ 388 10.69325 0.00000 10.69325 0.00000
+ 389 11.81109 0.00000 11.81109 0.00000
+ 390 12.05169 0.00000 12.05169 0.00000
+ 391 12.30436 0.00000 12.30436 0.00000
+ 392 12.43628 0.00000 12.43628 0.00000
+ 393 12.44401 0.00000 12.44401 0.00000
+ 394 12.54413 0.00000 12.54413 0.00000
+ 395 12.64622 0.00000 12.64622 0.00000
+ 396 12.68317 0.00000 12.68317 0.00000
+ 397 12.68972 0.00000 12.68972 0.00000
+ 398 12.84980 0.00000 12.84980 0.00000
+ 399 13.00711 0.00000 13.00711 0.00000
+ 400 13.07528 0.00000 13.07528 0.00000
+ 401 13.26502 0.00000 13.26502 0.00000
+ 402 13.27232 0.00000 13.27232 0.00000
+ 403 13.52321 0.00000 13.52321 0.00000
+ 404 13.71791 0.00000 13.71791 0.00000
+ 405 13.76726 0.00000 13.76726 0.00000
+ 406 13.97212 0.00000 13.97212 0.00000
+ 407 14.02947 0.00000 14.02947 0.00000
+ 408 14.05750 0.00000 14.05750 0.00000
+ 409 14.08024 0.00000 14.08024 0.00000
+ 410 14.12731 0.00000 14.12731 0.00000
+ 411 14.13453 0.00000 14.13453 0.00000
+ 412 14.18783 0.00000 14.18783 0.00000
+ 413 14.39030 0.00000 14.39030 0.00000
+ 414 14.46843 0.00000 14.46843 0.00000
+ 415 14.53827 0.00000 14.53827 0.00000
+ 416 14.72222 0.00000 14.72222 0.00000
+ 417 14.73745 0.00000 14.73745 0.00000
+ 418 14.83904 0.00000 14.83904 0.00000
+ 419 14.88435 0.00000 14.88435 0.00000
+ 420 14.93610 0.00000 14.93610 0.00000
+ 421 15.00989 0.00000 15.00989 0.00000
+ 422 15.02241 0.00000 15.02241 0.00000
+ 423 15.14402 0.00000 15.14402 0.00000
+ 424 15.27836 0.00000 15.27836 0.00000
+ 425 15.29056 0.00000 15.29056 0.00000
+ 426 15.39632 0.00000 15.39632 0.00000
+ 427 15.47109 0.00000 15.47109 0.00000
+ 428 15.48530 0.00000 15.48530 0.00000
+ 429 15.50313 0.00000 15.50313 0.00000
+ 430 15.53947 0.00000 15.53947 0.00000
+ 431 15.58037 0.00000 15.58037 0.00000
+ 432 15.67695 0.00000 15.67695 0.00000
+ 433 15.68461 0.00000 15.68461 0.00000
+ 434 15.73832 0.00000 15.73832 0.00000
+ 435 15.87670 0.00000 15.87670 0.00000
+ 436 15.89760 0.00000 15.89760 0.00000
+ 437 15.97561 0.00000 15.97561 0.00000
+ 438 16.27136 0.00000 16.27136 0.00000
+ 439 16.32324 0.00000 16.32324 0.00000
+ 440 16.33692 0.00000 16.33692 0.00000
+ 441 16.38687 0.00000 16.38687 0.00000
+ 442 16.39713 0.00000 16.39713 0.00000
+ 443 16.47368 0.00000 16.47368 0.00000
+ 444 16.49551 0.00000 16.49551 0.00000
+ 445 16.50094 0.00000 16.50094 0.00000
+ 446 16.55199 0.00000 16.55199 0.00000
+ 447 16.59955 0.00000 16.59955 0.00000
+ 448 16.66585 0.00000 16.66585 0.00000
+ 449 16.71721 0.00000 16.71721 0.00000
+ 450 16.75578 0.00000 16.75578 0.00000
+ 451 16.75623 0.00000 16.75623 0.00000
+ 452 16.86535 0.00000 16.86535 0.00000
+ 453 16.98222 0.00000 16.98222 0.00000
+ 454 16.98595 0.00000 16.98595 0.00000
+ 455 16.99387 0.00000 16.99387 0.00000
+ 456 17.10648 0.00000 17.10648 0.00000
+ 457 17.11611 0.00000 17.11611 0.00000
+ 458 17.16265 0.00000 17.16265 0.00000
+ 459 17.17695 0.00000 17.17694 0.00000
+ 460 17.18756 0.00000 17.18756 0.00000
+ 461 17.18901 0.00000 17.18901 0.00000
+ 462 17.26386 0.00000 17.26386 0.00000
+ 463 17.32356 0.00000 17.32356 0.00000
+ 464 17.36072 0.00000 17.36072 0.00000
+ 465 17.50967 0.00000 17.50972 0.00000
+
+Fermi level: 8.17423
+
+Gap: 2.432 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.04914 -0.00703 -0.03310
+ 1 Mg 0.00293 -0.03808 0.01021
+ 2 Mg -0.00663 0.00532 -0.03142
+ 3 Mg 0.00261 0.05035 -0.02283
+ 4 Mg -0.00294 0.03809 -0.01021
+ 5 Mg 0.02589 0.02735 -0.02396
+ 6 Mg 0.04914 0.00703 0.03310
+ 7 Mg -0.04134 0.01476 -0.02910
+ 8 Mg 0.03972 -0.01626 -0.01226
+ 9 Mg -0.00261 -0.05036 0.02283
+ 10 Mg -0.02494 -0.03813 0.02005
+ 11 Mg 0.00664 -0.00532 0.03142
+ 12 Mg -0.01086 0.00514 0.02425
+ 13 Mg -0.03874 0.02736 0.01511
+ 14 Mg -0.00577 0.04425 0.00310
+ 15 Mg 0.04320 0.03594 0.03411
+ 16 Mg 0.00717 -0.02054 0.04797
+ 17 Mg 0.00106 -0.00110 0.05965
+ 18 Mg -0.00819 -0.00324 -0.01583
+ 19 Mg 0.00247 -0.02822 -0.05934
+ 20 Mg 0.01421 -0.02552 0.01793
+ 21 Mg 0.00529 -0.03157 0.00783
+ 22 Mg -0.02421 -0.01108 -0.00490
+ 23 Mg 0.02405 -0.00238 0.02181
+ 24 Mg 0.03175 -0.03378 0.04716
+ 25 Mg -0.01185 0.03045 -0.00422
+ 26 Mg -0.01664 0.03578 -0.00264
+ 27 Mg -0.00247 0.02822 0.05932
+ 28 Mg 0.00819 0.00324 0.01583
+ 29 Mg -0.00717 0.02054 -0.04797
+ 30 Mg -0.04321 -0.03595 -0.03412
+ 31 Mg 0.00577 -0.04425 -0.00309
+ 32 Mg 0.03297 -0.04434 0.00318
+ 33 Mg 0.01185 -0.03046 0.00421
+ 34 Mg -0.03175 0.03379 -0.04717
+ 35 Mg 0.02421 0.01107 0.00489
+ 36 Mg -0.00529 0.03156 -0.00784
+ 37 Mg -0.01421 0.02551 -0.01793
+ 38 Mg -0.03972 0.01626 0.01226
+ 39 Mg 0.04134 -0.01476 0.02910
+ 40 Mg 0.01664 -0.03577 0.00264
+ 41 Mg -0.02589 -0.02735 0.02396
+ 42 Mg 0.03874 -0.02737 -0.01511
+ 43 Mg 0.01085 -0.00515 -0.02426
+ 44 Mg -0.03297 0.04434 -0.00318
+ 45 Mg 0.02495 0.03813 -0.02004
+ 46 Mg -0.00106 0.00110 -0.05964
+ 47 Mg -0.02405 0.00237 -0.02181
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.02974 0.01909 -0.01916
+ 50 O -0.01831 -0.01523 -0.00459
+ 51 O -0.01300 0.01447 0.03576
+ 52 O -0.00119 -0.00193 -0.03609
+ 53 O -0.02459 -0.00416 0.01358
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.06327 0.01541 0.00440
+ 56 O 0.00120 0.00193 0.03610
+ 57 O -0.02867 0.01841 0.01145
+ 58 O 0.04283 0.00724 -0.02364
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.03190 0.00068 -0.05693
+ 61 O 0.01831 0.01524 0.00459
+ 62 O -0.01915 -0.02649 0.01495
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.02974 -0.01909 0.01917
+ 65 O 0.01990 0.00336 -0.01099
+ 66 O -0.03190 -0.00068 0.05693
+ 67 O 0.00673 0.00033 0.01230
+ 68 O -0.01243 0.03016 0.01288
+ 69 O 0.01300 -0.01447 -0.03576
+ 70 O -0.05277 -0.00892 0.02913
+ 71 O -0.06327 -0.01541 -0.00439
+ 72 O -0.00386 -0.07957 -0.03136
+ 73 O -0.00923 -0.03382 -0.00092
+ 74 O 0.02459 0.00416 -0.01358
+ 75 O 0.00584 -0.02313 0.03236
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O 0.02880 0.00660 0.02086
+ 78 O 0.00923 0.03383 0.00092
+ 79 O 0.00386 0.07958 0.03136
+ 80 O -0.04282 -0.00724 0.02364
+ 81 O -0.03244 -0.02215 -0.01067
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.00922 0.01059 0.01978
+ 84 O 0.01243 -0.03016 -0.01288
+ 85 O -0.00673 -0.00034 -0.01229
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O -0.01990 -0.00337 0.01098
+ 88 O 0.00922 -0.01058 -0.01978
+ 89 O 0.01915 0.02650 -0.01495
+ 90 O -0.00000 0.00000 0.00000
+ 91 O 0.05277 0.00892 -0.02913
+ 92 O -0.02880 -0.00660 -0.02085
+ 93 O 0.02867 -0.01841 -0.01145
+ 94 O -0.00584 0.02313 -0.03236
+ 95 O 0.03245 0.02215 0.01067
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMgOO OMOMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MggO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg MOMgMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.267396 0.124679 7.763277 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.556511 -2.169560 7.094712 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178129 5.253664 7.777594 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.407648 2.908299 7.052268 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.837786 0.135936 7.849306 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.648019 0.586641 6.335287 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.548671 -2.158302 7.180742 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.009657 -1.726500 5.716520 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.483934 -1.285068 4.248000 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.029803 5.226195 7.891749 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.593900 5.661592 6.431970 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.740678 2.880829 7.166425 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.817357 3.358799 5.674016 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.843424 3.772237 4.268433 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.470230 0.524708 6.446709 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.892992 0.973937 4.991399 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.729197 1.435845 3.534988 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.219113 -1.706915 5.706518 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.587895 -1.319308 4.283816 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002387 -0.823396 2.819173 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.583415 5.683634 6.419905 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.096729 6.229946 5.280490 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.536874 6.532867 3.531102 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.333601 3.319113 5.734995 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.864192 3.539209 4.460495 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.122721 4.022563 2.746118 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.046484 1.016367 4.973832 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439837 1.404432 3.585407 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.849556 1.900344 2.120763 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.166647 -0.854809 2.869590 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.544459 -0.392901 1.413180 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032779 0.056327 -0.042130 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.224809 6.114386 4.990928 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.841446 6.726588 3.658463 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.145466 7.209943 1.944085 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.255599 4.216285 2.873478 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.815457 4.519206 1.124090 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.864689 5.065517 -0.015325 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.921385 1.866104 2.156579 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.427794 2.307535 0.688059 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.703319 -0.435332 1.430748 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.085469 -0.005605 0.069292 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.187652 6.976914 2.136145 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.536083 7.390353 0.730564 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.806269 4.634766 1.413651 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.312626 5.087560 -0.027392 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.530690 2.287951 0.698062 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.697477 7.430039 0.669584 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859362 5.374576 3.202288 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.319745 -0.191101 4.645660 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.473513 7.772912 3.937587 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.422913 4.949769 4.655070 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.091922 2.614806 3.951285 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.776100 -0.131184 4.579564 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290517 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.802677 7.658298 3.885110 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.939155 8.134345 2.453293 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.232931 8.526120 1.126313 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.578165 4.962558 4.547933 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015538 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.041943 2.671748 3.888260 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.557564 2.976239 2.466992 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.064281 3.504030 1.094544 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290517 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.882294 0.772136 1.758918 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.782140 1.146391 0.407020 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.676782 8.077403 2.516319 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.945736 8.709659 0.953650 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.669659 6.404289 8.167172 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.704186 5.799382 1.749510 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.005158 6.244374 0.361541 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.521402 3.090853 2.519469 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.009676 3.495210 1.052657 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.570454 1.284842 8.231387 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.213550 0.712221 1.825015 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.701897 1.208944 0.332309 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.500491 6.369723 8.216526 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.304448 6.849650 6.712631 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.728402 7.253943 5.351924 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.296890 5.786593 1.856647 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.830413 6.227807 0.350279 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.490533 1.277801 8.014069 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.205242 1.730203 6.776846 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.664462 2.039493 5.450929 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859362 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.344689 -0.565356 5.997560 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.946918 6.856692 6.929949 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.345555 7.245122 5.310035 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472008 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.286433 4.504778 6.043038 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.063040 1.764770 6.727492 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.514206 2.223032 5.278266 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.735553 -0.627909 6.072270 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.888312 4.521343 6.054302 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:39:53 60.117060 -3.32 -0.0000
+iter: 2 18:39:58 60.116493 -4.34 -3.56 -0.0000
+iter: 3 18:40:02 60.115914c -5.26 -3.54 -0.0000
+iter: 4 18:40:07 60.117179c -5.09 -3.45 -0.0000
+iter: 5 18:40:11 60.117211c -6.18 -4.05c -0.0000
+iter: 6 18:40:16 60.117215c -6.48 -4.25c -0.0000
+iter: 7 18:40:21 60.117207c -7.05 -4.55c -0.0000
+iter: 8 18:40:25 60.117220c -7.02 -4.49c -0.0000
+iter: 9 18:40:30 60.117220c -7.82c -5.00c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.727219, -7.398574, -3.582642) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.923152
+Potential: +1791.103559
+External: +0.000000
+XC: -495.806526
+Entropy (-ST): -0.000028
+Local: +9.743352
+SIC: +0.000000
+--------------------------
+Free energy: +60.117206
+Extrapolated: +60.117220
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.93188 1.00000 -68.93188 1.00000
+ 1 -67.22772 1.00000 -67.22772 1.00000
+ 2 -67.22756 1.00000 -67.22756 1.00000
+ 3 -67.20906 1.00000 -67.20906 1.00000
+ 4 -67.20905 1.00000 -67.20905 1.00000
+ 5 -67.20867 1.00000 -67.20867 1.00000
+ 6 -67.20816 1.00000 -67.20816 1.00000
+ 7 -66.81653 1.00000 -66.81653 1.00000
+ 8 -66.81567 1.00000 -66.81567 1.00000
+ 9 -66.81519 1.00000 -66.81519 1.00000
+ 10 -66.81484 1.00000 -66.81484 1.00000
+ 11 -66.71382 1.00000 -66.71382 1.00000
+ 12 -66.71294 1.00000 -66.71294 1.00000
+ 13 -66.71248 1.00000 -66.71248 1.00000
+ 14 -66.71245 1.00000 -66.71245 1.00000
+ 15 -66.71035 1.00000 -66.71035 1.00000
+ 16 -66.71023 1.00000 -66.71023 1.00000
+ 17 -66.70791 1.00000 -66.70791 1.00000
+ 18 -66.70755 1.00000 -66.70755 1.00000
+ 19 -66.70604 1.00000 -66.70604 1.00000
+ 20 -66.70571 1.00000 -66.70571 1.00000
+ 21 -66.70524 1.00000 -66.70524 1.00000
+ 22 -66.70520 1.00000 -66.70520 1.00000
+ 23 -66.69066 1.00000 -66.69066 1.00000
+ 24 -66.68904 1.00000 -66.68904 1.00000
+ 25 -66.68903 1.00000 -66.68903 1.00000
+ 26 -66.68777 1.00000 -66.68777 1.00000
+ 27 -66.68442 1.00000 -66.68442 1.00000
+ 28 -66.68355 1.00000 -66.68355 1.00000
+ 29 -66.68232 1.00000 -66.68232 1.00000
+ 30 -66.68182 1.00000 -66.68182 1.00000
+ 31 -66.63298 1.00000 -66.63298 1.00000
+ 32 -66.63270 1.00000 -66.63270 1.00000
+ 33 -66.63216 1.00000 -66.63216 1.00000
+ 34 -66.63210 1.00000 -66.63210 1.00000
+ 35 -66.59017 1.00000 -66.59017 1.00000
+ 36 -66.58989 1.00000 -66.58989 1.00000
+ 37 -66.58597 1.00000 -66.58597 1.00000
+ 38 -66.58551 1.00000 -66.58551 1.00000
+ 39 -66.58524 1.00000 -66.58524 1.00000
+ 40 -66.58515 1.00000 -66.58515 1.00000
+ 41 -66.54946 1.00000 -66.54946 1.00000
+ 42 -66.54925 1.00000 -66.54925 1.00000
+ 43 -66.46071 1.00000 -66.46071 1.00000
+ 44 -66.46001 1.00000 -66.46001 1.00000
+ 45 -66.45911 1.00000 -66.45911 1.00000
+ 46 -66.45900 1.00000 -66.45900 1.00000
+ 47 -66.45840 1.00000 -66.45840 1.00000
+ 48 -66.45835 1.00000 -66.45835 1.00000
+ 49 -35.68717 1.00000 -35.68717 1.00000
+ 50 -35.67821 1.00000 -35.67821 1.00000
+ 51 -35.66918 1.00000 -35.66918 1.00000
+ 52 -34.02814 1.00000 -34.02814 1.00000
+ 53 -34.02231 1.00000 -34.02231 1.00000
+ 54 -34.00906 1.00000 -34.00906 1.00000
+ 55 -34.00588 1.00000 -34.00588 1.00000
+ 56 -34.00249 1.00000 -34.00249 1.00000
+ 57 -34.00224 1.00000 -34.00224 1.00000
+ 58 -33.94197 1.00000 -33.94197 1.00000
+ 59 -33.94131 1.00000 -33.94131 1.00000
+ 60 -33.93041 1.00000 -33.93041 1.00000
+ 61 -33.92869 1.00000 -33.92869 1.00000
+ 62 -33.92137 1.00000 -33.92137 1.00000
+ 63 -33.92082 1.00000 -33.92082 1.00000
+ 64 -33.92006 1.00000 -33.92006 1.00000
+ 65 -33.92001 1.00000 -33.92001 1.00000
+ 66 -33.91656 1.00000 -33.91656 1.00000
+ 67 -33.91455 1.00000 -33.91455 1.00000
+ 68 -33.91405 1.00000 -33.91405 1.00000
+ 69 -33.91074 1.00000 -33.91074 1.00000
+ 70 -33.57674 1.00000 -33.57674 1.00000
+ 71 -33.57519 1.00000 -33.57519 1.00000
+ 72 -33.57141 1.00000 -33.57141 1.00000
+ 73 -33.57044 1.00000 -33.57044 1.00000
+ 74 -33.56629 1.00000 -33.56629 1.00000
+ 75 -33.56260 1.00000 -33.56260 1.00000
+ 76 -33.54459 1.00000 -33.54459 1.00000
+ 77 -33.54445 1.00000 -33.54445 1.00000
+ 78 -33.54356 1.00000 -33.54356 1.00000
+ 79 -33.54008 1.00000 -33.54008 1.00000
+ 80 -33.53905 1.00000 -33.53905 1.00000
+ 81 -33.53809 1.00000 -33.53809 1.00000
+ 82 -33.50074 1.00000 -33.50074 1.00000
+ 83 -33.49742 1.00000 -33.49742 1.00000
+ 84 -33.48296 1.00000 -33.48296 1.00000
+ 85 -33.48198 1.00000 -33.48198 1.00000
+ 86 -33.48100 1.00000 -33.48100 1.00000
+ 87 -33.47926 1.00000 -33.47926 1.00000
+ 88 -33.46775 1.00000 -33.46775 1.00000
+ 89 -33.46677 1.00000 -33.46677 1.00000
+ 90 -33.46536 1.00000 -33.46536 1.00000
+ 91 -33.46502 1.00000 -33.46502 1.00000
+ 92 -33.46215 1.00000 -33.46215 1.00000
+ 93 -33.46133 1.00000 -33.46133 1.00000
+ 94 -33.46008 1.00000 -33.46008 1.00000
+ 95 -33.45990 1.00000 -33.45990 1.00000
+ 96 -33.45830 1.00000 -33.45830 1.00000
+ 97 -33.45776 1.00000 -33.45776 1.00000
+ 98 -33.45732 1.00000 -33.45732 1.00000
+ 99 -33.45426 1.00000 -33.45426 1.00000
+ 100 -33.45358 1.00000 -33.45358 1.00000
+ 101 -33.45249 1.00000 -33.45249 1.00000
+ 102 -33.45220 1.00000 -33.45220 1.00000
+ 103 -33.45139 1.00000 -33.45139 1.00000
+ 104 -33.45055 1.00000 -33.45055 1.00000
+ 105 -33.44913 1.00000 -33.44913 1.00000
+ 106 -33.44743 1.00000 -33.44743 1.00000
+ 107 -33.44542 1.00000 -33.44542 1.00000
+ 108 -33.44316 1.00000 -33.44316 1.00000
+ 109 -33.44288 1.00000 -33.44288 1.00000
+ 110 -33.44142 1.00000 -33.44142 1.00000
+ 111 -33.44071 1.00000 -33.44071 1.00000
+ 112 -33.43905 1.00000 -33.43905 1.00000
+ 113 -33.43235 1.00000 -33.43235 1.00000
+ 114 -33.43222 1.00000 -33.43222 1.00000
+ 115 -33.43040 1.00000 -33.43040 1.00000
+ 116 -33.42988 1.00000 -33.42988 1.00000
+ 117 -33.42960 1.00000 -33.42960 1.00000
+ 118 -33.42791 1.00000 -33.42791 1.00000
+ 119 -33.42613 1.00000 -33.42613 1.00000
+ 120 -33.42610 1.00000 -33.42610 1.00000
+ 121 -33.42588 1.00000 -33.42588 1.00000
+ 122 -33.42557 1.00000 -33.42557 1.00000
+ 123 -33.42188 1.00000 -33.42188 1.00000
+ 124 -33.42180 1.00000 -33.42180 1.00000
+ 125 -33.42137 1.00000 -33.42137 1.00000
+ 126 -33.42111 1.00000 -33.42111 1.00000
+ 127 -33.41982 1.00000 -33.41982 1.00000
+ 128 -33.41749 1.00000 -33.41749 1.00000
+ 129 -33.41676 1.00000 -33.41676 1.00000
+ 130 -33.41650 1.00000 -33.41650 1.00000
+ 131 -33.41501 1.00000 -33.41501 1.00000
+ 132 -33.41306 1.00000 -33.41306 1.00000
+ 133 -33.41150 1.00000 -33.41150 1.00000
+ 134 -33.41055 1.00000 -33.41055 1.00000
+ 135 -33.40974 1.00000 -33.40974 1.00000
+ 136 -33.40674 1.00000 -33.40674 1.00000
+ 137 -33.40478 1.00000 -33.40478 1.00000
+ 138 -33.40300 1.00000 -33.40300 1.00000
+ 139 -33.40142 1.00000 -33.40142 1.00000
+ 140 -33.38731 1.00000 -33.38731 1.00000
+ 141 -33.38265 1.00000 -33.38265 1.00000
+ 142 -33.37203 1.00000 -33.37203 1.00000
+ 143 -33.36961 1.00000 -33.36961 1.00000
+ 144 -33.36905 1.00000 -33.36905 1.00000
+ 145 -33.36901 1.00000 -33.36901 1.00000
+ 146 -33.36843 1.00000 -33.36843 1.00000
+ 147 -33.36739 1.00000 -33.36739 1.00000
+ 148 -33.36475 1.00000 -33.36475 1.00000
+ 149 -33.36380 1.00000 -33.36380 1.00000
+ 150 -33.35546 1.00000 -33.35546 1.00000
+ 151 -33.35534 1.00000 -33.35534 1.00000
+ 152 -33.35484 1.00000 -33.35484 1.00000
+ 153 -33.35437 1.00000 -33.35437 1.00000
+ 154 -33.32986 1.00000 -33.32986 1.00000
+ 155 -33.32918 1.00000 -33.32918 1.00000
+ 156 -33.32801 1.00000 -33.32801 1.00000
+ 157 -33.32718 1.00000 -33.32718 1.00000
+ 158 -33.32666 1.00000 -33.32666 1.00000
+ 159 -33.32602 1.00000 -33.32602 1.00000
+ 160 -33.32578 1.00000 -33.32578 1.00000
+ 161 -33.32551 1.00000 -33.32551 1.00000
+ 162 -33.31849 1.00000 -33.31849 1.00000
+ 163 -33.31814 1.00000 -33.31814 1.00000
+ 164 -33.31764 1.00000 -33.31764 1.00000
+ 165 -33.31733 1.00000 -33.31733 1.00000
+ 166 -33.31624 1.00000 -33.31624 1.00000
+ 167 -33.31606 1.00000 -33.31606 1.00000
+ 168 -33.31560 1.00000 -33.31560 1.00000
+ 169 -33.31491 1.00000 -33.31491 1.00000
+ 170 -33.31481 1.00000 -33.31481 1.00000
+ 171 -33.31441 1.00000 -33.31441 1.00000
+ 172 -33.29105 1.00000 -33.29105 1.00000
+ 173 -33.29019 1.00000 -33.29019 1.00000
+ 174 -33.28347 1.00000 -33.28347 1.00000
+ 175 -33.28217 1.00000 -33.28217 1.00000
+ 176 -33.28052 1.00000 -33.28052 1.00000
+ 177 -33.28006 1.00000 -33.28006 1.00000
+ 178 -33.21035 1.00000 -33.21035 1.00000
+ 179 -33.20852 1.00000 -33.20852 1.00000
+ 180 -33.20124 1.00000 -33.20124 1.00000
+ 181 -33.20073 1.00000 -33.20073 1.00000
+ 182 -33.19945 1.00000 -33.19945 1.00000
+ 183 -33.19914 1.00000 -33.19914 1.00000
+ 184 -33.19815 1.00000 -33.19815 1.00000
+ 185 -33.19784 1.00000 -33.19784 1.00000
+ 186 -33.19656 1.00000 -33.19656 1.00000
+ 187 -33.19613 1.00000 -33.19613 1.00000
+ 188 -33.19064 1.00000 -33.19064 1.00000
+ 189 -33.18994 1.00000 -33.18994 1.00000
+ 190 -33.18935 1.00000 -33.18935 1.00000
+ 191 -33.18865 1.00000 -33.18865 1.00000
+ 192 -33.18728 1.00000 -33.18728 1.00000
+ 193 -33.18656 1.00000 -33.18656 1.00000
+ 194 -33.17929 1.00000 -33.17929 1.00000
+ 195 -33.17917 1.00000 -33.17917 1.00000
+ 196 -14.35070 1.00000 -14.35070 1.00000
+ 197 -13.93380 1.00000 -13.93380 1.00000
+ 198 -13.86156 1.00000 -13.86156 1.00000
+ 199 -13.85962 1.00000 -13.85962 1.00000
+ 200 -13.85018 1.00000 -13.85018 1.00000
+ 201 -13.84350 1.00000 -13.84350 1.00000
+ 202 -13.83030 1.00000 -13.83030 1.00000
+ 203 -13.74217 1.00000 -13.74217 1.00000
+ 204 -13.73699 1.00000 -13.73699 1.00000
+ 205 -13.71380 1.00000 -13.71380 1.00000
+ 206 -13.69026 1.00000 -13.69026 1.00000
+ 207 -13.66717 1.00000 -13.66717 1.00000
+ 208 -13.60838 1.00000 -13.60838 1.00000
+ 209 -13.57768 1.00000 -13.57768 1.00000
+ 210 -13.54033 1.00000 -13.54033 1.00000
+ 211 -13.51536 1.00000 -13.51536 1.00000
+ 212 -13.48589 1.00000 -13.48589 1.00000
+ 213 -13.44427 1.00000 -13.44427 1.00000
+ 214 -13.40086 1.00000 -13.40086 1.00000
+ 215 -13.37145 1.00000 -13.37145 1.00000
+ 216 -13.35260 1.00000 -13.35260 1.00000
+ 217 -13.34090 1.00000 -13.34090 1.00000
+ 218 -13.33532 1.00000 -13.33532 1.00000
+ 219 -13.31936 1.00000 -13.31936 1.00000
+ 220 -13.31246 1.00000 -13.31246 1.00000
+ 221 -13.29843 1.00000 -13.29843 1.00000
+ 222 -13.27906 1.00000 -13.27906 1.00000
+ 223 -13.27117 1.00000 -13.27117 1.00000
+ 224 -13.23299 1.00000 -13.23299 1.00000
+ 225 -13.23137 1.00000 -13.23137 1.00000
+ 226 -13.21133 1.00000 -13.21133 1.00000
+ 227 -13.20895 1.00000 -13.20895 1.00000
+ 228 -13.19709 1.00000 -13.19709 1.00000
+ 229 -13.19424 1.00000 -13.19424 1.00000
+ 230 -13.17757 1.00000 -13.17757 1.00000
+ 231 -13.17033 1.00000 -13.17033 1.00000
+ 232 -13.14824 1.00000 -13.14824 1.00000
+ 233 -13.13438 1.00000 -13.13438 1.00000
+ 234 -13.12432 1.00000 -13.12432 1.00000
+ 235 -13.12013 1.00000 -13.12013 1.00000
+ 236 -13.10312 1.00000 -13.10312 1.00000
+ 237 -13.09837 1.00000 -13.09837 1.00000
+ 238 -13.09720 1.00000 -13.09720 1.00000
+ 239 -13.06715 1.00000 -13.06715 1.00000
+ 240 -13.05008 1.00000 -13.05008 1.00000
+ 241 -13.04893 1.00000 -13.04893 1.00000
+ 242 -12.99848 1.00000 -12.99848 1.00000
+ 243 0.44053 1.00000 0.44053 1.00000
+ 244 0.45065 1.00000 0.45065 1.00000
+ 245 0.45898 1.00000 0.45898 1.00000
+ 246 0.53563 1.00000 0.53563 1.00000
+ 247 0.94208 1.00000 0.94208 1.00000
+ 248 0.94340 1.00000 0.94340 1.00000
+ 249 0.94523 1.00000 0.94523 1.00000
+ 250 0.95255 1.00000 0.95255 1.00000
+ 251 1.23484 1.00000 1.23484 1.00000
+ 252 1.27727 1.00000 1.27727 1.00000
+ 253 1.37174 1.00000 1.37174 1.00000
+ 254 1.41894 1.00000 1.41894 1.00000
+ 255 1.43779 1.00000 1.43779 1.00000
+ 256 1.48203 1.00000 1.48203 1.00000
+ 257 1.50435 1.00000 1.50435 1.00000
+ 258 1.51830 1.00000 1.51830 1.00000
+ 259 1.55449 1.00000 1.55449 1.00000
+ 260 1.57794 1.00000 1.57794 1.00000
+ 261 1.60548 1.00000 1.60548 1.00000
+ 262 1.61625 1.00000 1.61625 1.00000
+ 263 1.62215 1.00000 1.62215 1.00000
+ 264 1.66069 1.00000 1.66069 1.00000
+ 265 1.66213 1.00000 1.66213 1.00000
+ 266 1.66650 1.00000 1.66650 1.00000
+ 267 1.67393 1.00000 1.67393 1.00000
+ 268 1.70944 1.00000 1.70944 1.00000
+ 269 1.74675 1.00000 1.74675 1.00000
+ 270 1.77744 1.00000 1.77744 1.00000
+ 271 1.81647 1.00000 1.81647 1.00000
+ 272 1.83904 1.00000 1.83904 1.00000
+ 273 1.85206 1.00000 1.85206 1.00000
+ 274 1.87939 1.00000 1.87939 1.00000
+ 275 1.89452 1.00000 1.89452 1.00000
+ 276 2.00313 1.00000 2.00313 1.00000
+ 277 2.09537 1.00000 2.09537 1.00000
+ 278 2.10017 1.00000 2.10017 1.00000
+ 279 2.15762 1.00000 2.15762 1.00000
+ 280 2.18938 1.00000 2.18938 1.00000
+ 281 2.19847 1.00000 2.19847 1.00000
+ 282 2.26156 1.00000 2.26156 1.00000
+ 283 2.29459 1.00000 2.29459 1.00000
+ 284 2.40241 1.00000 2.40241 1.00000
+ 285 2.43102 1.00000 2.43102 1.00000
+ 286 2.50555 1.00000 2.50555 1.00000
+ 287 2.52078 1.00000 2.52078 1.00000
+ 288 2.52841 1.00000 2.52841 1.00000
+ 289 2.57071 1.00000 2.57071 1.00000
+ 290 2.57409 1.00000 2.57409 1.00000
+ 291 2.59281 1.00000 2.59281 1.00000
+ 292 2.66794 1.00000 2.66794 1.00000
+ 293 2.71976 1.00000 2.71976 1.00000
+ 294 2.73977 1.00000 2.73977 1.00000
+ 295 2.80703 1.00000 2.80703 1.00000
+ 296 2.83626 1.00000 2.83626 1.00000
+ 297 2.86529 1.00000 2.86529 1.00000
+ 298 2.90480 1.00000 2.90480 1.00000
+ 299 3.00855 1.00000 3.00855 1.00000
+ 300 3.03787 1.00000 3.03787 1.00000
+ 301 3.04649 1.00000 3.04649 1.00000
+ 302 3.17965 1.00000 3.17965 1.00000
+ 303 3.25187 1.00000 3.25187 1.00000
+ 304 3.26537 1.00000 3.26537 1.00000
+ 305 3.38132 1.00000 3.38132 1.00000
+ 306 3.39983 1.00000 3.39983 1.00000
+ 307 3.44946 1.00000 3.44946 1.00000
+ 308 3.45091 1.00000 3.45091 1.00000
+ 309 3.52011 1.00000 3.52011 1.00000
+ 310 3.61957 1.00000 3.61957 1.00000
+ 311 3.64335 1.00000 3.64335 1.00000
+ 312 3.67184 1.00000 3.67184 1.00000
+ 313 3.74543 1.00000 3.74543 1.00000
+ 314 4.00306 1.00000 4.00306 1.00000
+ 315 4.04055 1.00000 4.04055 1.00000
+ 316 4.07581 1.00000 4.07581 1.00000
+ 317 4.12540 1.00000 4.12540 1.00000
+ 318 4.12631 1.00000 4.12631 1.00000
+ 319 4.13263 1.00000 4.13263 1.00000
+ 320 4.14572 1.00000 4.14572 1.00000
+ 321 4.15294 1.00000 4.15294 1.00000
+ 322 4.18686 1.00000 4.18686 1.00000
+ 323 4.19611 1.00000 4.19611 1.00000
+ 324 4.24226 1.00000 4.24226 1.00000
+ 325 4.24910 1.00000 4.24910 1.00000
+ 326 4.25107 1.00000 4.25107 1.00000
+ 327 4.26699 1.00000 4.26699 1.00000
+ 328 4.32762 1.00000 4.32762 1.00000
+ 329 4.34651 1.00000 4.34651 1.00000
+ 330 4.36242 1.00000 4.36242 1.00000
+ 331 4.36555 1.00000 4.36555 1.00000
+ 332 4.39390 1.00000 4.39390 1.00000
+ 333 4.39558 1.00000 4.39558 1.00000
+ 334 4.41172 1.00000 4.41172 1.00000
+ 335 4.41184 1.00000 4.41184 1.00000
+ 336 4.43052 1.00000 4.43052 1.00000
+ 337 4.45574 1.00000 4.45574 1.00000
+ 338 4.46736 1.00000 4.46736 1.00000
+ 339 4.46784 1.00000 4.46784 1.00000
+ 340 4.48194 1.00000 4.48194 1.00000
+ 341 4.49557 1.00000 4.49557 1.00000
+ 342 4.51797 1.00000 4.51797 1.00000
+ 343 4.54072 1.00000 4.54072 1.00000
+ 344 4.55512 1.00000 4.55512 1.00000
+ 345 4.56971 1.00000 4.56971 1.00000
+ 346 4.57688 1.00000 4.57688 1.00000
+ 347 4.58258 1.00000 4.58258 1.00000
+ 348 4.63986 1.00000 4.63986 1.00000
+ 349 4.64374 1.00000 4.64374 1.00000
+ 350 4.65949 1.00000 4.65949 1.00000
+ 351 4.68199 1.00000 4.68199 1.00000
+ 352 4.69758 1.00000 4.69758 1.00000
+ 353 4.73038 1.00000 4.73038 1.00000
+ 354 4.74828 1.00000 4.74828 1.00000
+ 355 4.75575 1.00000 4.75575 1.00000
+ 356 4.76336 1.00000 4.76336 1.00000
+ 357 4.76951 1.00000 4.76951 1.00000
+ 358 4.77356 1.00000 4.77356 1.00000
+ 359 4.80421 1.00000 4.80421 1.00000
+ 360 4.83288 1.00000 4.83288 1.00000
+ 361 4.85324 1.00000 4.85324 1.00000
+ 362 4.85600 1.00000 4.85600 1.00000
+ 363 4.91475 1.00000 4.91475 1.00000
+ 364 4.98074 1.00000 4.98074 1.00000
+ 365 4.99335 1.00000 4.99335 1.00000
+ 366 4.99831 1.00000 4.99831 1.00000
+ 367 5.00624 1.00000 5.00624 1.00000
+ 368 5.01883 1.00000 5.01883 1.00000
+ 369 5.02139 1.00000 5.02139 1.00000
+ 370 5.07278 1.00000 5.07278 1.00000
+ 371 5.08190 1.00000 5.08190 1.00000
+ 372 5.11008 1.00000 5.11008 1.00000
+ 373 5.19279 1.00000 5.19279 1.00000
+ 374 5.19799 1.00000 5.19799 1.00000
+ 375 5.23621 1.00000 5.23621 1.00000
+ 376 5.25459 1.00000 5.25459 1.00000
+ 377 5.30082 1.00000 5.30082 1.00000
+ 378 5.30361 1.00000 5.30361 1.00000
+ 379 5.34303 1.00000 5.34303 1.00000
+ 380 5.43508 1.00000 5.43508 1.00000
+ 381 5.44479 1.00000 5.44479 1.00000
+ 382 5.44842 1.00000 5.44842 1.00000
+ 383 5.46750 1.00000 5.46750 1.00000
+ 384 6.95976 0.99999 6.95976 0.99999
+ 385 9.38893 0.00001 9.38893 0.00001
+ 386 10.24129 0.00000 10.24129 0.00000
+ 387 10.48524 0.00000 10.48524 0.00000
+ 388 10.73150 0.00000 10.73150 0.00000
+ 389 11.80753 0.00000 11.80753 0.00000
+ 390 12.05263 0.00000 12.05263 0.00000
+ 391 12.29776 0.00000 12.29776 0.00000
+ 392 12.44021 0.00000 12.44021 0.00000
+ 393 12.44245 0.00000 12.44245 0.00000
+ 394 12.54145 0.00000 12.54145 0.00000
+ 395 12.64340 0.00000 12.64340 0.00000
+ 396 12.67946 0.00000 12.67946 0.00000
+ 397 12.68417 0.00000 12.68417 0.00000
+ 398 12.84469 0.00000 12.84469 0.00000
+ 399 13.00658 0.00000 13.00658 0.00000
+ 400 13.08514 0.00000 13.08514 0.00000
+ 401 13.25846 0.00000 13.25846 0.00000
+ 402 13.26979 0.00000 13.26979 0.00000
+ 403 13.52384 0.00000 13.52384 0.00000
+ 404 13.71319 0.00000 13.71319 0.00000
+ 405 13.76557 0.00000 13.76557 0.00000
+ 406 13.96012 0.00000 13.96012 0.00000
+ 407 14.02356 0.00000 14.02356 0.00000
+ 408 14.05774 0.00000 14.05774 0.00000
+ 409 14.07992 0.00000 14.07992 0.00000
+ 410 14.12531 0.00000 14.12531 0.00000
+ 411 14.14102 0.00000 14.14102 0.00000
+ 412 14.19138 0.00000 14.19138 0.00000
+ 413 14.38987 0.00000 14.38987 0.00000
+ 414 14.46104 0.00000 14.46104 0.00000
+ 415 14.53969 0.00000 14.53969 0.00000
+ 416 14.71384 0.00000 14.71384 0.00000
+ 417 14.74082 0.00000 14.74082 0.00000
+ 418 14.83683 0.00000 14.83683 0.00000
+ 419 14.87584 0.00000 14.87584 0.00000
+ 420 14.93977 0.00000 14.93977 0.00000
+ 421 15.00485 0.00000 15.00485 0.00000
+ 422 15.01324 0.00000 15.01324 0.00000
+ 423 15.13549 0.00000 15.13549 0.00000
+ 424 15.27620 0.00000 15.27620 0.00000
+ 425 15.28878 0.00000 15.28878 0.00000
+ 426 15.38790 0.00000 15.38790 0.00000
+ 427 15.48157 0.00000 15.48157 0.00000
+ 428 15.49197 0.00000 15.49197 0.00000
+ 429 15.50395 0.00000 15.50395 0.00000
+ 430 15.54183 0.00000 15.54183 0.00000
+ 431 15.58134 0.00000 15.58134 0.00000
+ 432 15.67626 0.00000 15.67626 0.00000
+ 433 15.68462 0.00000 15.68462 0.00000
+ 434 15.73312 0.00000 15.73312 0.00000
+ 435 15.87181 0.00000 15.87181 0.00000
+ 436 15.89096 0.00000 15.89096 0.00000
+ 437 15.97447 0.00000 15.97447 0.00000
+ 438 16.27019 0.00000 16.27019 0.00000
+ 439 16.31774 0.00000 16.31774 0.00000
+ 440 16.34474 0.00000 16.34474 0.00000
+ 441 16.38491 0.00000 16.38491 0.00000
+ 442 16.40282 0.00000 16.40282 0.00000
+ 443 16.47083 0.00000 16.47083 0.00000
+ 444 16.49082 0.00000 16.49082 0.00000
+ 445 16.49780 0.00000 16.49780 0.00000
+ 446 16.55497 0.00000 16.55497 0.00000
+ 447 16.59826 0.00000 16.59826 0.00000
+ 448 16.67972 0.00000 16.67972 0.00000
+ 449 16.70851 0.00000 16.70851 0.00000
+ 450 16.74281 0.00000 16.74281 0.00000
+ 451 16.76022 0.00000 16.76022 0.00000
+ 452 16.85825 0.00000 16.85825 0.00000
+ 453 16.97191 0.00000 16.97191 0.00000
+ 454 16.98103 0.00000 16.98103 0.00000
+ 455 16.98935 0.00000 16.98935 0.00000
+ 456 17.11166 0.00000 17.11166 0.00000
+ 457 17.11640 0.00000 17.11640 0.00000
+ 458 17.16159 0.00000 17.16159 0.00000
+ 459 17.18582 0.00000 17.18582 0.00000
+ 460 17.19102 0.00000 17.19102 0.00000
+ 461 17.19532 0.00000 17.19532 0.00000
+ 462 17.26395 0.00000 17.26395 0.00000
+ 463 17.32836 0.00000 17.32836 0.00000
+ 464 17.36210 0.00000 17.36210 0.00000
+ 465 17.51534 0.00000 17.51544 0.00000
+
+Fermi level: 8.17434
+
+Gap: 2.429 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.05185 -0.01077 -0.02603
+ 1 Mg 0.00079 -0.03753 0.01913
+ 2 Mg -0.00692 0.00861 -0.03694
+ 3 Mg 0.00370 0.05260 -0.02093
+ 4 Mg -0.00079 0.03754 -0.01914
+ 5 Mg 0.02301 0.02472 -0.03040
+ 6 Mg 0.05185 0.01077 0.02603
+ 7 Mg -0.04255 0.01857 -0.03399
+ 8 Mg 0.04294 -0.01358 -0.00601
+ 9 Mg -0.00369 -0.05261 0.02093
+ 10 Mg -0.02465 -0.03747 0.02816
+ 11 Mg 0.00693 -0.00861 0.03694
+ 12 Mg -0.01183 0.00578 0.01733
+ 13 Mg -0.04514 0.02566 0.01038
+ 14 Mg -0.00287 0.03670 0.00603
+ 15 Mg 0.04911 0.03271 0.02971
+ 16 Mg 0.01158 -0.02381 0.05110
+ 17 Mg -0.00710 0.00081 0.05857
+ 18 Mg -0.01231 0.00198 -0.02170
+ 19 Mg 0.00825 -0.02302 -0.06139
+ 20 Mg 0.00946 -0.02387 0.00983
+ 21 Mg 0.00743 -0.03559 -0.00253
+ 22 Mg -0.01881 -0.01096 -0.00044
+ 23 Mg 0.02931 -0.00483 0.02458
+ 24 Mg 0.02592 -0.02772 0.03847
+ 25 Mg -0.00322 0.03630 0.00019
+ 26 Mg -0.02497 0.03345 -0.00579
+ 27 Mg -0.00825 0.02302 0.06138
+ 28 Mg 0.01231 -0.00199 0.02170
+ 29 Mg -0.01158 0.02381 -0.05109
+ 30 Mg -0.04912 -0.03271 -0.02972
+ 31 Mg 0.00287 -0.03670 -0.00603
+ 32 Mg 0.03252 -0.04649 0.00094
+ 33 Mg 0.00321 -0.03631 -0.00020
+ 34 Mg -0.02593 0.02773 -0.03848
+ 35 Mg 0.01881 0.01096 0.00042
+ 36 Mg -0.00744 0.03558 0.00252
+ 37 Mg -0.00946 0.02386 -0.00983
+ 38 Mg -0.04294 0.01357 0.00601
+ 39 Mg 0.04256 -0.01857 0.03400
+ 40 Mg 0.02496 -0.03344 0.00579
+ 41 Mg -0.02301 -0.02472 0.03040
+ 42 Mg 0.04515 -0.02567 -0.01037
+ 43 Mg 0.01182 -0.00579 -0.01734
+ 44 Mg -0.03252 0.04648 -0.00094
+ 45 Mg 0.02466 0.03746 -0.02815
+ 46 Mg 0.00710 -0.00081 -0.05857
+ 47 Mg -0.02931 0.00482 -0.02458
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.03623 0.02020 -0.02369
+ 50 O -0.01309 -0.01651 -0.00706
+ 51 O -0.01882 0.00826 0.03152
+ 52 O -0.00590 0.00001 -0.04301
+ 53 O -0.04380 -0.00741 0.02418
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O 0.06159 0.02162 0.00360
+ 56 O 0.00589 -0.00001 0.04301
+ 57 O -0.01848 0.02193 0.00627
+ 58 O 0.02329 0.00394 -0.01286
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.03330 -0.00558 -0.05598
+ 61 O 0.01309 0.01651 0.00706
+ 62 O -0.00887 -0.02655 0.00883
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.03623 -0.02021 0.02369
+ 65 O 0.04475 0.00756 -0.02471
+ 66 O -0.03330 0.00558 0.05599
+ 67 O 0.00195 0.00197 0.00414
+ 68 O -0.01048 0.02649 0.01167
+ 69 O 0.01882 -0.00825 -0.03151
+ 70 O -0.05469 -0.00924 0.03019
+ 71 O -0.06160 -0.02162 -0.00359
+ 72 O -0.00040 -0.08423 -0.02651
+ 73 O -0.00819 -0.02964 -0.00137
+ 74 O 0.04380 0.00740 -0.02418
+ 75 O 0.00663 -0.02521 0.04003
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O 0.03267 0.00452 0.02823
+ 78 O 0.00819 0.02965 0.00136
+ 79 O 0.00040 0.08423 0.02652
+ 80 O -0.02329 -0.00393 0.01286
+ 81 O -0.03341 -0.01708 -0.00267
+ 82 O 0.00000 -0.00000 -0.00000
+ 83 O -0.00489 0.01348 0.01699
+ 84 O 0.01048 -0.02649 -0.01167
+ 85 O -0.00195 -0.00197 -0.00414
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O -0.04475 -0.00757 0.02471
+ 88 O 0.00488 -0.01347 -0.01698
+ 89 O 0.00887 0.02655 -0.00883
+ 90 O -0.00000 0.00000 0.00000
+ 91 O 0.05469 0.00925 -0.03019
+ 92 O -0.03267 -0.00452 -0.02823
+ 93 O 0.01848 -0.02192 -0.00627
+ 94 O -0.00662 0.02521 -0.04003
+ 95 O 0.03342 0.01709 0.00268
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgOMg MgMO Mg
+ O OMO O OOMgO
+ OMgMg MOMg Mg O
+ Mg MOMg MgMO
+ OMggOO OOMgO
+ Mg OMgMg MO Mg
+ Mg MOMgMg MgOO
+ OMgMO OMgOg
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.267585 0.122965 7.758873 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.554007 -2.169940 7.092534 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.177719 5.253675 7.775396 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406638 2.908911 7.049807 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.835281 0.136316 7.851484 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.644334 0.588304 6.334681 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.548860 -2.156588 7.185145 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.010677 -1.725586 5.715078 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.481168 -1.285640 4.245045 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030813 5.225583 7.894211 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.592043 5.661192 6.430417 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.740268 2.880818 7.168622 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.814835 3.360187 5.674630 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.845537 3.773308 4.267795 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469745 0.526812 6.446475 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.894915 0.976345 4.992506 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.727261 1.435431 3.534798 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.222231 -1.704706 5.709305 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.588750 -1.318919 4.285484 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.001731 -0.825369 2.816642 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.585561 5.684794 6.424148 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.092064 6.230370 5.283334 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.535770 6.532091 3.528486 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.335628 3.319514 5.735847 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.865996 3.541082 4.464337 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.122637 4.022942 2.740651 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.049443 1.017670 4.972993 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439182 1.406405 3.587938 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.848701 1.899955 2.119095 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.164711 -0.854395 2.869781 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.542536 -0.395310 1.412073 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032294 0.054223 -0.041895 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.227507 6.114401 4.991343 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.841361 6.726209 3.663930 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.147270 7.208070 1.940243 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.254495 4.217061 2.876094 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.810791 4.518782 1.121245 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.866835 5.064357 -0.019569 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.918619 1.866676 2.159534 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.426773 2.306621 0.689501 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.700360 -0.436636 1.431586 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.081784 -0.007268 0.069898 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.185539 6.975843 2.136784 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.533561 7.388964 0.729949 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.803570 4.634751 1.413236 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.310769 5.087960 -0.025839 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.527572 2.285742 0.695275 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.695449 7.429638 0.668732 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859362 5.374576 3.202288 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.320719 -0.188242 4.647667 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.472649 7.773305 3.938936 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.426962 4.950924 4.661454 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.093439 2.615453 3.952163 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.773310 -0.130713 4.578024 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290517 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.798422 7.656424 3.884514 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.937638 8.133698 2.452415 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.228291 8.525171 1.126979 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.569104 4.964090 4.542931 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015538 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.044089 2.674704 3.885323 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.558428 2.975846 2.465643 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.061169 3.503668 1.098157 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.883269 0.769277 1.756912 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.775014 1.145186 0.410953 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.674636 8.074448 2.519256 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.945936 8.707413 0.952601 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.668052 6.405989 8.170735 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.708234 5.798227 1.743127 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.002019 6.243843 0.363274 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.517147 3.092727 2.520065 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.012729 3.490396 1.045654 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.567131 1.282310 8.230546 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.210761 0.711749 1.826555 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.701448 1.206174 0.330013 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.500295 6.369366 8.214702 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.307771 6.852183 6.713471 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.731455 7.258757 5.358927 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.287829 5.785062 1.861649 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.827444 6.226835 0.343299 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067247 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.491982 1.277017 8.013997 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.206850 1.728504 6.773283 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.664661 2.041738 5.451979 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.337563 -0.564151 5.993626 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.945468 6.857476 6.930021 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.342444 7.245483 5.306422 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472008 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.283293 4.505308 6.041305 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.062844 1.765127 6.729315 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.509566 2.223981 5.277600 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.736002 -0.625139 6.074566 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.891281 4.522316 6.061282 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:40:38 60.113039 -3.55 +0.0000
+iter: 2 18:40:43 60.112719 -4.56 -3.64 +0.0000
+iter: 3 18:40:47 60.112446c -5.53 -3.64 +0.0000
+iter: 4 18:40:52 60.113160c -5.23 -3.57 +0.0000
+iter: 5 18:40:56 60.113196c -6.42 -4.08c +0.0000
+iter: 6 18:41:01 60.113208c -6.59 -4.24c -0.0000
+iter: 7 18:41:05 60.113199c -7.04 -4.63c -0.0000
+iter: 8 18:41:10 60.113210c -7.06 -4.56c -0.0000
+iter: 9 18:41:14 60.113210c -8.00c -5.03c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.782922, -7.205267, -3.624356) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.761833
+Potential: +1791.017371
+External: +0.000000
+XC: -495.814358
+Entropy (-ST): -0.000028
+Local: +9.672043
+SIC: +0.000000
+--------------------------
+Free energy: +60.113196
+Extrapolated: +60.113210
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.92474 1.00000 -68.92474 1.00000
+ 1 -67.23076 1.00000 -67.23076 1.00000
+ 2 -67.23059 1.00000 -67.23059 1.00000
+ 3 -67.20341 1.00000 -67.20341 1.00000
+ 4 -67.20341 1.00000 -67.20341 1.00000
+ 5 -67.20302 1.00000 -67.20302 1.00000
+ 6 -67.20253 1.00000 -67.20253 1.00000
+ 7 -66.82855 1.00000 -66.82855 1.00000
+ 8 -66.82769 1.00000 -66.82769 1.00000
+ 9 -66.82721 1.00000 -66.82721 1.00000
+ 10 -66.82685 1.00000 -66.82685 1.00000
+ 11 -66.71200 1.00000 -66.71200 1.00000
+ 12 -66.71121 1.00000 -66.71121 1.00000
+ 13 -66.71078 1.00000 -66.71078 1.00000
+ 14 -66.71073 1.00000 -66.71073 1.00000
+ 15 -66.70889 1.00000 -66.70889 1.00000
+ 16 -66.70831 1.00000 -66.70831 1.00000
+ 17 -66.70796 1.00000 -66.70796 1.00000
+ 18 -66.70771 1.00000 -66.70771 1.00000
+ 19 -66.70568 1.00000 -66.70568 1.00000
+ 20 -66.70556 1.00000 -66.70556 1.00000
+ 21 -66.70330 1.00000 -66.70330 1.00000
+ 22 -66.70287 1.00000 -66.70287 1.00000
+ 23 -66.69226 1.00000 -66.69226 1.00000
+ 24 -66.69076 1.00000 -66.69076 1.00000
+ 25 -66.69071 1.00000 -66.69071 1.00000
+ 26 -66.69061 1.00000 -66.69061 1.00000
+ 27 -66.68990 1.00000 -66.68990 1.00000
+ 28 -66.68951 1.00000 -66.68951 1.00000
+ 29 -66.68854 1.00000 -66.68854 1.00000
+ 30 -66.68804 1.00000 -66.68804 1.00000
+ 31 -66.62765 1.00000 -66.62765 1.00000
+ 32 -66.62737 1.00000 -66.62737 1.00000
+ 33 -66.62684 1.00000 -66.62684 1.00000
+ 34 -66.62677 1.00000 -66.62677 1.00000
+ 35 -66.59369 1.00000 -66.59369 1.00000
+ 36 -66.59318 1.00000 -66.59318 1.00000
+ 37 -66.59291 1.00000 -66.59291 1.00000
+ 38 -66.59282 1.00000 -66.59282 1.00000
+ 39 -66.58288 1.00000 -66.58288 1.00000
+ 40 -66.58266 1.00000 -66.58266 1.00000
+ 41 -66.55444 1.00000 -66.55444 1.00000
+ 42 -66.55423 1.00000 -66.55423 1.00000
+ 43 -66.45470 1.00000 -66.45470 1.00000
+ 44 -66.45467 1.00000 -66.45467 1.00000
+ 45 -66.45289 1.00000 -66.45289 1.00000
+ 46 -66.45231 1.00000 -66.45231 1.00000
+ 47 -66.45074 1.00000 -66.45074 1.00000
+ 48 -66.45070 1.00000 -66.45070 1.00000
+ 49 -35.68129 1.00000 -35.68129 1.00000
+ 50 -35.67054 1.00000 -35.67054 1.00000
+ 51 -35.66106 1.00000 -35.66106 1.00000
+ 52 -34.03082 1.00000 -34.03082 1.00000
+ 53 -34.02511 1.00000 -34.02511 1.00000
+ 54 -34.00324 1.00000 -34.00324 1.00000
+ 55 -33.99991 1.00000 -33.99991 1.00000
+ 56 -33.99657 1.00000 -33.99657 1.00000
+ 57 -33.99636 1.00000 -33.99636 1.00000
+ 58 -33.94566 1.00000 -33.94566 1.00000
+ 59 -33.94517 1.00000 -33.94517 1.00000
+ 60 -33.93232 1.00000 -33.93232 1.00000
+ 61 -33.93117 1.00000 -33.93117 1.00000
+ 62 -33.91644 1.00000 -33.91644 1.00000
+ 63 -33.91560 1.00000 -33.91560 1.00000
+ 64 -33.91489 1.00000 -33.91489 1.00000
+ 65 -33.91480 1.00000 -33.91480 1.00000
+ 66 -33.91117 1.00000 -33.91117 1.00000
+ 67 -33.90889 1.00000 -33.90889 1.00000
+ 68 -33.90835 1.00000 -33.90835 1.00000
+ 69 -33.90507 1.00000 -33.90507 1.00000
+ 70 -33.58864 1.00000 -33.58864 1.00000
+ 71 -33.58730 1.00000 -33.58730 1.00000
+ 72 -33.58321 1.00000 -33.58321 1.00000
+ 73 -33.58239 1.00000 -33.58239 1.00000
+ 74 -33.57771 1.00000 -33.57771 1.00000
+ 75 -33.57419 1.00000 -33.57419 1.00000
+ 76 -33.55589 1.00000 -33.55589 1.00000
+ 77 -33.55569 1.00000 -33.55569 1.00000
+ 78 -33.55471 1.00000 -33.55471 1.00000
+ 79 -33.55166 1.00000 -33.55166 1.00000
+ 80 -33.55080 1.00000 -33.55080 1.00000
+ 81 -33.54959 1.00000 -33.54959 1.00000
+ 82 -33.49749 1.00000 -33.49749 1.00000
+ 83 -33.49417 1.00000 -33.49417 1.00000
+ 84 -33.48160 1.00000 -33.48160 1.00000
+ 85 -33.48005 1.00000 -33.48005 1.00000
+ 86 -33.47910 1.00000 -33.47910 1.00000
+ 87 -33.47762 1.00000 -33.47762 1.00000
+ 88 -33.47164 1.00000 -33.47164 1.00000
+ 89 -33.47135 1.00000 -33.47135 1.00000
+ 90 -33.46775 1.00000 -33.46775 1.00000
+ 91 -33.46505 1.00000 -33.46505 1.00000
+ 92 -33.46285 1.00000 -33.46285 1.00000
+ 93 -33.46080 1.00000 -33.46080 1.00000
+ 94 -33.46073 1.00000 -33.46073 1.00000
+ 95 -33.45877 1.00000 -33.45877 1.00000
+ 96 -33.45849 1.00000 -33.45849 1.00000
+ 97 -33.45803 1.00000 -33.45803 1.00000
+ 98 -33.45792 1.00000 -33.45792 1.00000
+ 99 -33.45543 1.00000 -33.45543 1.00000
+ 100 -33.45501 1.00000 -33.45501 1.00000
+ 101 -33.45477 1.00000 -33.45477 1.00000
+ 102 -33.45440 1.00000 -33.45440 1.00000
+ 103 -33.45167 1.00000 -33.45167 1.00000
+ 104 -33.44967 1.00000 -33.44967 1.00000
+ 105 -33.44898 1.00000 -33.44898 1.00000
+ 106 -33.44698 1.00000 -33.44698 1.00000
+ 107 -33.44399 1.00000 -33.44399 1.00000
+ 108 -33.44360 1.00000 -33.44360 1.00000
+ 109 -33.44331 1.00000 -33.44331 1.00000
+ 110 -33.44260 1.00000 -33.44260 1.00000
+ 111 -33.43990 1.00000 -33.43990 1.00000
+ 112 -33.43920 1.00000 -33.43920 1.00000
+ 113 -33.43523 1.00000 -33.43523 1.00000
+ 114 -33.43302 1.00000 -33.43302 1.00000
+ 115 -33.43100 1.00000 -33.43100 1.00000
+ 116 -33.42996 1.00000 -33.42996 1.00000
+ 117 -33.42945 1.00000 -33.42945 1.00000
+ 118 -33.42870 1.00000 -33.42870 1.00000
+ 119 -33.42859 1.00000 -33.42859 1.00000
+ 120 -33.42831 1.00000 -33.42831 1.00000
+ 121 -33.42616 1.00000 -33.42616 1.00000
+ 122 -33.42565 1.00000 -33.42565 1.00000
+ 123 -33.42408 1.00000 -33.42408 1.00000
+ 124 -33.42273 1.00000 -33.42273 1.00000
+ 125 -33.42237 1.00000 -33.42237 1.00000
+ 126 -33.42186 1.00000 -33.42186 1.00000
+ 127 -33.42059 1.00000 -33.42059 1.00000
+ 128 -33.41949 1.00000 -33.41949 1.00000
+ 129 -33.41524 1.00000 -33.41524 1.00000
+ 130 -33.41453 1.00000 -33.41453 1.00000
+ 131 -33.41431 1.00000 -33.41431 1.00000
+ 132 -33.41381 1.00000 -33.41381 1.00000
+ 133 -33.41323 1.00000 -33.41323 1.00000
+ 134 -33.41304 1.00000 -33.41304 1.00000
+ 135 -33.41230 1.00000 -33.41230 1.00000
+ 136 -33.41011 1.00000 -33.41011 1.00000
+ 137 -33.40838 1.00000 -33.40838 1.00000
+ 138 -33.40748 1.00000 -33.40748 1.00000
+ 139 -33.40635 1.00000 -33.40635 1.00000
+ 140 -33.39061 1.00000 -33.39061 1.00000
+ 141 -33.38589 1.00000 -33.38589 1.00000
+ 142 -33.36722 1.00000 -33.36722 1.00000
+ 143 -33.36498 1.00000 -33.36498 1.00000
+ 144 -33.36463 1.00000 -33.36463 1.00000
+ 145 -33.36441 1.00000 -33.36441 1.00000
+ 146 -33.36368 1.00000 -33.36368 1.00000
+ 147 -33.36274 1.00000 -33.36274 1.00000
+ 148 -33.36002 1.00000 -33.36002 1.00000
+ 149 -33.35947 1.00000 -33.35947 1.00000
+ 150 -33.35010 1.00000 -33.35010 1.00000
+ 151 -33.35006 1.00000 -33.35006 1.00000
+ 152 -33.34991 1.00000 -33.34991 1.00000
+ 153 -33.34911 1.00000 -33.34911 1.00000
+ 154 -33.33551 1.00000 -33.33551 1.00000
+ 155 -33.33509 1.00000 -33.33509 1.00000
+ 156 -33.33508 1.00000 -33.33508 1.00000
+ 157 -33.33430 1.00000 -33.33430 1.00000
+ 158 -33.32588 1.00000 -33.32588 1.00000
+ 159 -33.32556 1.00000 -33.32556 1.00000
+ 160 -33.32504 1.00000 -33.32504 1.00000
+ 161 -33.32466 1.00000 -33.32466 1.00000
+ 162 -33.32316 1.00000 -33.32316 1.00000
+ 163 -33.32250 1.00000 -33.32250 1.00000
+ 164 -33.32226 1.00000 -33.32226 1.00000
+ 165 -33.32179 1.00000 -33.32179 1.00000
+ 166 -33.32168 1.00000 -33.32168 1.00000
+ 167 -33.32075 1.00000 -33.32075 1.00000
+ 168 -33.32047 1.00000 -33.32047 1.00000
+ 169 -33.32024 1.00000 -33.32024 1.00000
+ 170 -33.30844 1.00000 -33.30844 1.00000
+ 171 -33.30693 1.00000 -33.30693 1.00000
+ 172 -33.29697 1.00000 -33.29697 1.00000
+ 173 -33.29616 1.00000 -33.29616 1.00000
+ 174 -33.28758 1.00000 -33.28758 1.00000
+ 175 -33.28632 1.00000 -33.28632 1.00000
+ 176 -33.28509 1.00000 -33.28509 1.00000
+ 177 -33.28463 1.00000 -33.28463 1.00000
+ 178 -33.20247 1.00000 -33.20247 1.00000
+ 179 -33.20067 1.00000 -33.20067 1.00000
+ 180 -33.19446 1.00000 -33.19446 1.00000
+ 181 -33.19424 1.00000 -33.19424 1.00000
+ 182 -33.19405 1.00000 -33.19405 1.00000
+ 183 -33.19376 1.00000 -33.19376 1.00000
+ 184 -33.19210 1.00000 -33.19210 1.00000
+ 185 -33.19189 1.00000 -33.19189 1.00000
+ 186 -33.19110 1.00000 -33.19110 1.00000
+ 187 -33.19066 1.00000 -33.19066 1.00000
+ 188 -33.18396 1.00000 -33.18396 1.00000
+ 189 -33.18299 1.00000 -33.18299 1.00000
+ 190 -33.18272 1.00000 -33.18272 1.00000
+ 191 -33.18187 1.00000 -33.18187 1.00000
+ 192 -33.18159 1.00000 -33.18159 1.00000
+ 193 -33.18110 1.00000 -33.18110 1.00000
+ 194 -33.17138 1.00000 -33.17138 1.00000
+ 195 -33.17129 1.00000 -33.17129 1.00000
+ 196 -14.35082 1.00000 -14.35082 1.00000
+ 197 -13.93247 1.00000 -13.93247 1.00000
+ 198 -13.86492 1.00000 -13.86492 1.00000
+ 199 -13.86125 1.00000 -13.86125 1.00000
+ 200 -13.84658 1.00000 -13.84658 1.00000
+ 201 -13.84615 1.00000 -13.84615 1.00000
+ 202 -13.82670 1.00000 -13.82670 1.00000
+ 203 -13.73871 1.00000 -13.73871 1.00000
+ 204 -13.73781 1.00000 -13.73781 1.00000
+ 205 -13.71764 1.00000 -13.71764 1.00000
+ 206 -13.68881 1.00000 -13.68881 1.00000
+ 207 -13.66691 1.00000 -13.66691 1.00000
+ 208 -13.60113 1.00000 -13.60113 1.00000
+ 209 -13.57632 1.00000 -13.57632 1.00000
+ 210 -13.53660 1.00000 -13.53660 1.00000
+ 211 -13.51860 1.00000 -13.51860 1.00000
+ 212 -13.48807 1.00000 -13.48807 1.00000
+ 213 -13.44628 1.00000 -13.44628 1.00000
+ 214 -13.39921 1.00000 -13.39921 1.00000
+ 215 -13.36920 1.00000 -13.36920 1.00000
+ 216 -13.35272 1.00000 -13.35272 1.00000
+ 217 -13.34437 1.00000 -13.34437 1.00000
+ 218 -13.33615 1.00000 -13.33615 1.00000
+ 219 -13.32008 1.00000 -13.32008 1.00000
+ 220 -13.30741 1.00000 -13.30741 1.00000
+ 221 -13.29968 1.00000 -13.29968 1.00000
+ 222 -13.27559 1.00000 -13.27559 1.00000
+ 223 -13.27502 1.00000 -13.27502 1.00000
+ 224 -13.22907 1.00000 -13.22907 1.00000
+ 225 -13.22241 1.00000 -13.22241 1.00000
+ 226 -13.21459 1.00000 -13.21459 1.00000
+ 227 -13.20545 1.00000 -13.20545 1.00000
+ 228 -13.19937 1.00000 -13.19937 1.00000
+ 229 -13.19073 1.00000 -13.19073 1.00000
+ 230 -13.17971 1.00000 -13.17971 1.00000
+ 231 -13.17308 1.00000 -13.17308 1.00000
+ 232 -13.15022 1.00000 -13.15022 1.00000
+ 233 -13.13826 1.00000 -13.13826 1.00000
+ 234 -13.12207 1.00000 -13.12207 1.00000
+ 235 -13.12105 1.00000 -13.12105 1.00000
+ 236 -13.10442 1.00000 -13.10442 1.00000
+ 237 -13.10181 1.00000 -13.10181 1.00000
+ 238 -13.09979 1.00000 -13.09979 1.00000
+ 239 -13.06728 1.00000 -13.06728 1.00000
+ 240 -13.04679 1.00000 -13.04679 1.00000
+ 241 -13.04202 1.00000 -13.04202 1.00000
+ 242 -12.99204 1.00000 -12.99204 1.00000
+ 243 0.43975 1.00000 0.43975 1.00000
+ 244 0.45036 1.00000 0.45036 1.00000
+ 245 0.46087 1.00000 0.46087 1.00000
+ 246 0.53663 1.00000 0.53663 1.00000
+ 247 0.94306 1.00000 0.94306 1.00000
+ 248 0.94445 1.00000 0.94445 1.00000
+ 249 0.94803 1.00000 0.94803 1.00000
+ 250 0.95532 1.00000 0.95532 1.00000
+ 251 1.23852 1.00000 1.23852 1.00000
+ 252 1.27852 1.00000 1.27852 1.00000
+ 253 1.37433 1.00000 1.37433 1.00000
+ 254 1.41680 1.00000 1.41680 1.00000
+ 255 1.43758 1.00000 1.43758 1.00000
+ 256 1.47944 1.00000 1.47944 1.00000
+ 257 1.50212 1.00000 1.50212 1.00000
+ 258 1.51728 1.00000 1.51728 1.00000
+ 259 1.55331 1.00000 1.55331 1.00000
+ 260 1.57719 1.00000 1.57719 1.00000
+ 261 1.60167 1.00000 1.60167 1.00000
+ 262 1.61743 1.00000 1.61743 1.00000
+ 263 1.62484 1.00000 1.62484 1.00000
+ 264 1.65955 1.00000 1.65955 1.00000
+ 265 1.66184 1.00000 1.66184 1.00000
+ 266 1.66476 1.00000 1.66476 1.00000
+ 267 1.66949 1.00000 1.66949 1.00000
+ 268 1.70848 1.00000 1.70848 1.00000
+ 269 1.74987 1.00000 1.74987 1.00000
+ 270 1.78084 1.00000 1.78084 1.00000
+ 271 1.81759 1.00000 1.81759 1.00000
+ 272 1.83863 1.00000 1.83863 1.00000
+ 273 1.85223 1.00000 1.85223 1.00000
+ 274 1.88165 1.00000 1.88165 1.00000
+ 275 1.89562 1.00000 1.89562 1.00000
+ 276 2.00705 1.00000 2.00705 1.00000
+ 277 2.09760 1.00000 2.09760 1.00000
+ 278 2.09993 1.00000 2.09993 1.00000
+ 279 2.15548 1.00000 2.15548 1.00000
+ 280 2.19103 1.00000 2.19103 1.00000
+ 281 2.19655 1.00000 2.19655 1.00000
+ 282 2.26292 1.00000 2.26292 1.00000
+ 283 2.29343 1.00000 2.29343 1.00000
+ 284 2.40416 1.00000 2.40416 1.00000
+ 285 2.43199 1.00000 2.43199 1.00000
+ 286 2.50505 1.00000 2.50505 1.00000
+ 287 2.52138 1.00000 2.52138 1.00000
+ 288 2.53294 1.00000 2.53294 1.00000
+ 289 2.57019 1.00000 2.57019 1.00000
+ 290 2.57202 1.00000 2.57202 1.00000
+ 291 2.59426 1.00000 2.59426 1.00000
+ 292 2.66454 1.00000 2.66454 1.00000
+ 293 2.72041 1.00000 2.72041 1.00000
+ 294 2.74046 1.00000 2.74046 1.00000
+ 295 2.80526 1.00000 2.80526 1.00000
+ 296 2.83828 1.00000 2.83828 1.00000
+ 297 2.86942 1.00000 2.86942 1.00000
+ 298 2.90592 1.00000 2.90592 1.00000
+ 299 3.00946 1.00000 3.00946 1.00000
+ 300 3.04032 1.00000 3.04032 1.00000
+ 301 3.04772 1.00000 3.04772 1.00000
+ 302 3.17994 1.00000 3.17994 1.00000
+ 303 3.25220 1.00000 3.25220 1.00000
+ 304 3.26646 1.00000 3.26646 1.00000
+ 305 3.38120 1.00000 3.38120 1.00000
+ 306 3.40271 1.00000 3.40271 1.00000
+ 307 3.44875 1.00000 3.44875 1.00000
+ 308 3.44991 1.00000 3.44991 1.00000
+ 309 3.51865 1.00000 3.51865 1.00000
+ 310 3.61995 1.00000 3.61995 1.00000
+ 311 3.64396 1.00000 3.64396 1.00000
+ 312 3.66980 1.00000 3.66980 1.00000
+ 313 3.74455 1.00000 3.74455 1.00000
+ 314 4.00483 1.00000 4.00483 1.00000
+ 315 4.04164 1.00000 4.04164 1.00000
+ 316 4.07304 1.00000 4.07304 1.00000
+ 317 4.12416 1.00000 4.12416 1.00000
+ 318 4.12697 1.00000 4.12697 1.00000
+ 319 4.13218 1.00000 4.13218 1.00000
+ 320 4.14838 1.00000 4.14838 1.00000
+ 321 4.15215 1.00000 4.15215 1.00000
+ 322 4.18850 1.00000 4.18850 1.00000
+ 323 4.19476 1.00000 4.19476 1.00000
+ 324 4.23971 1.00000 4.23971 1.00000
+ 325 4.24775 1.00000 4.24775 1.00000
+ 326 4.24888 1.00000 4.24888 1.00000
+ 327 4.26560 1.00000 4.26560 1.00000
+ 328 4.32432 1.00000 4.32432 1.00000
+ 329 4.35139 1.00000 4.35139 1.00000
+ 330 4.36319 1.00000 4.36319 1.00000
+ 331 4.36772 1.00000 4.36772 1.00000
+ 332 4.38963 1.00000 4.38963 1.00000
+ 333 4.39530 1.00000 4.39530 1.00000
+ 334 4.40968 1.00000 4.40968 1.00000
+ 335 4.41360 1.00000 4.41360 1.00000
+ 336 4.42859 1.00000 4.42859 1.00000
+ 337 4.45698 1.00000 4.45698 1.00000
+ 338 4.46652 1.00000 4.46652 1.00000
+ 339 4.46995 1.00000 4.46995 1.00000
+ 340 4.48402 1.00000 4.48402 1.00000
+ 341 4.49773 1.00000 4.49773 1.00000
+ 342 4.51690 1.00000 4.51690 1.00000
+ 343 4.53679 1.00000 4.53679 1.00000
+ 344 4.55163 1.00000 4.55163 1.00000
+ 345 4.56295 1.00000 4.56295 1.00000
+ 346 4.58185 1.00000 4.58185 1.00000
+ 347 4.58255 1.00000 4.58255 1.00000
+ 348 4.63873 1.00000 4.63873 1.00000
+ 349 4.64425 1.00000 4.64425 1.00000
+ 350 4.65873 1.00000 4.65873 1.00000
+ 351 4.68002 1.00000 4.68002 1.00000
+ 352 4.69704 1.00000 4.69704 1.00000
+ 353 4.72960 1.00000 4.72960 1.00000
+ 354 4.74732 1.00000 4.74732 1.00000
+ 355 4.75902 1.00000 4.75902 1.00000
+ 356 4.76263 1.00000 4.76263 1.00000
+ 357 4.77123 1.00000 4.77123 1.00000
+ 358 4.77735 1.00000 4.77735 1.00000
+ 359 4.80425 1.00000 4.80425 1.00000
+ 360 4.83230 1.00000 4.83230 1.00000
+ 361 4.85405 1.00000 4.85405 1.00000
+ 362 4.85833 1.00000 4.85833 1.00000
+ 363 4.91570 1.00000 4.91570 1.00000
+ 364 4.98248 1.00000 4.98248 1.00000
+ 365 4.99522 1.00000 4.99522 1.00000
+ 366 4.99699 1.00000 4.99699 1.00000
+ 367 5.00823 1.00000 5.00823 1.00000
+ 368 5.02212 1.00000 5.02212 1.00000
+ 369 5.02220 1.00000 5.02220 1.00000
+ 370 5.06923 1.00000 5.06923 1.00000
+ 371 5.08534 1.00000 5.08534 1.00000
+ 372 5.11142 1.00000 5.11142 1.00000
+ 373 5.19391 1.00000 5.19391 1.00000
+ 374 5.19789 1.00000 5.19789 1.00000
+ 375 5.23384 1.00000 5.23384 1.00000
+ 376 5.25478 1.00000 5.25478 1.00000
+ 377 5.30075 1.00000 5.30075 1.00000
+ 378 5.30382 1.00000 5.30382 1.00000
+ 379 5.34095 1.00000 5.34095 1.00000
+ 380 5.43839 1.00000 5.43839 1.00000
+ 381 5.44403 1.00000 5.44403 1.00000
+ 382 5.45385 1.00000 5.45385 1.00000
+ 383 5.46747 1.00000 5.46747 1.00000
+ 384 6.96207 0.99999 6.96207 0.99999
+ 385 9.38899 0.00001 9.38899 0.00001
+ 386 10.20803 0.00000 10.20803 0.00000
+ 387 10.49744 0.00000 10.49744 0.00000
+ 388 10.75917 0.00000 10.75917 0.00000
+ 389 11.80415 0.00000 11.80415 0.00000
+ 390 12.05346 0.00000 12.05346 0.00000
+ 391 12.29340 0.00000 12.29340 0.00000
+ 392 12.44115 0.00000 12.44115 0.00000
+ 393 12.44434 0.00000 12.44434 0.00000
+ 394 12.53918 0.00000 12.53918 0.00000
+ 395 12.63766 0.00000 12.63766 0.00000
+ 396 12.67510 0.00000 12.67510 0.00000
+ 397 12.67672 0.00000 12.67672 0.00000
+ 398 12.84360 0.00000 12.84360 0.00000
+ 399 13.00802 0.00000 13.00802 0.00000
+ 400 13.09422 0.00000 13.09422 0.00000
+ 401 13.25415 0.00000 13.25415 0.00000
+ 402 13.26755 0.00000 13.26755 0.00000
+ 403 13.52551 0.00000 13.52551 0.00000
+ 404 13.71132 0.00000 13.71132 0.00000
+ 405 13.76214 0.00000 13.76214 0.00000
+ 406 13.95088 0.00000 13.95088 0.00000
+ 407 14.01744 0.00000 14.01744 0.00000
+ 408 14.05566 0.00000 14.05566 0.00000
+ 409 14.07985 0.00000 14.07985 0.00000
+ 410 14.12479 0.00000 14.12479 0.00000
+ 411 14.14499 0.00000 14.14499 0.00000
+ 412 14.19368 0.00000 14.19368 0.00000
+ 413 14.39287 0.00000 14.39287 0.00000
+ 414 14.45688 0.00000 14.45688 0.00000
+ 415 14.54222 0.00000 14.54222 0.00000
+ 416 14.70741 0.00000 14.70741 0.00000
+ 417 14.74373 0.00000 14.74373 0.00000
+ 418 14.83429 0.00000 14.83429 0.00000
+ 419 14.87315 0.00000 14.87315 0.00000
+ 420 14.93996 0.00000 14.93996 0.00000
+ 421 14.99963 0.00000 14.99963 0.00000
+ 422 15.00574 0.00000 15.00574 0.00000
+ 423 15.12590 0.00000 15.12590 0.00000
+ 424 15.27435 0.00000 15.27435 0.00000
+ 425 15.28939 0.00000 15.28939 0.00000
+ 426 15.37940 0.00000 15.37940 0.00000
+ 427 15.49115 0.00000 15.49115 0.00000
+ 428 15.49576 0.00000 15.49576 0.00000
+ 429 15.50260 0.00000 15.50260 0.00000
+ 430 15.54279 0.00000 15.54279 0.00000
+ 431 15.58129 0.00000 15.58129 0.00000
+ 432 15.68014 0.00000 15.68014 0.00000
+ 433 15.68209 0.00000 15.68209 0.00000
+ 434 15.73239 0.00000 15.73239 0.00000
+ 435 15.86875 0.00000 15.86875 0.00000
+ 436 15.88474 0.00000 15.88474 0.00000
+ 437 15.97326 0.00000 15.97326 0.00000
+ 438 16.26885 0.00000 16.26885 0.00000
+ 439 16.31526 0.00000 16.31526 0.00000
+ 440 16.35283 0.00000 16.35283 0.00000
+ 441 16.38341 0.00000 16.38341 0.00000
+ 442 16.40666 0.00000 16.40666 0.00000
+ 443 16.46723 0.00000 16.46723 0.00000
+ 444 16.48610 0.00000 16.48610 0.00000
+ 445 16.49045 0.00000 16.49045 0.00000
+ 446 16.55838 0.00000 16.55838 0.00000
+ 447 16.59760 0.00000 16.59760 0.00000
+ 448 16.68899 0.00000 16.68899 0.00000
+ 449 16.69875 0.00000 16.69875 0.00000
+ 450 16.73289 0.00000 16.73289 0.00000
+ 451 16.75804 0.00000 16.75804 0.00000
+ 452 16.85720 0.00000 16.85720 0.00000
+ 453 16.96070 0.00000 16.96070 0.00000
+ 454 16.98034 0.00000 16.98034 0.00000
+ 455 16.98966 0.00000 16.98966 0.00000
+ 456 17.11521 0.00000 17.11521 0.00000
+ 457 17.11845 0.00000 17.11845 0.00000
+ 458 17.15939 0.00000 17.15939 0.00000
+ 459 17.18381 0.00000 17.18381 0.00000
+ 460 17.20008 0.00000 17.20008 0.00000
+ 461 17.20573 0.00000 17.20573 0.00000
+ 462 17.26261 0.00000 17.26261 0.00000
+ 463 17.33267 0.00000 17.33267 0.00000
+ 464 17.36170 0.00000 17.36170 0.00000
+ 465 17.51622 0.00000 17.51645 0.00000
+
+Fermi level: 8.17551
+
+Gap: 2.427 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.02878 -0.01382 -0.00128
+ 1 Mg -0.00003 -0.01808 0.02454
+ 2 Mg -0.00274 0.01139 -0.03184
+ 3 Mg 0.00832 0.02869 -0.01116
+ 4 Mg 0.00003 0.01809 -0.02455
+ 5 Mg 0.00217 0.00811 -0.02258
+ 6 Mg 0.02878 0.01382 0.00128
+ 7 Mg -0.02252 0.01467 -0.02445
+ 8 Mg 0.02184 -0.00406 0.00932
+ 9 Mg -0.00831 -0.02870 0.01116
+ 10 Mg -0.00685 -0.01613 0.02718
+ 11 Mg 0.00275 -0.01139 0.03183
+ 12 Mg -0.00560 0.00653 -0.00469
+ 13 Mg -0.03002 0.00990 -0.00682
+ 14 Mg 0.00238 0.00657 0.00632
+ 15 Mg 0.03422 0.01354 0.00776
+ 16 Mg 0.01271 -0.01633 0.02987
+ 17 Mg -0.01684 0.00611 0.02646
+ 18 Mg -0.01200 0.01184 -0.01811
+ 19 Mg 0.01412 -0.00538 -0.03445
+ 20 Mg -0.00138 -0.00425 -0.00381
+ 21 Mg 0.01387 -0.02082 -0.01030
+ 22 Mg 0.00274 -0.00702 0.00626
+ 23 Mg 0.02788 -0.00714 0.01796
+ 24 Mg 0.00875 -0.00575 0.01409
+ 25 Mg 0.01018 0.02488 -0.00299
+ 26 Mg -0.02493 0.01387 -0.01077
+ 27 Mg -0.01412 0.00537 0.03444
+ 28 Mg 0.01200 -0.01185 0.01811
+ 29 Mg -0.01271 0.01633 -0.02987
+ 30 Mg -0.03423 -0.01355 -0.00776
+ 31 Mg -0.00238 -0.00657 -0.00632
+ 32 Mg 0.02068 -0.02380 -0.00484
+ 33 Mg -0.01018 -0.02489 0.00298
+ 34 Mg -0.00876 0.00576 -0.01410
+ 35 Mg -0.00274 0.00702 -0.00627
+ 36 Mg -0.01387 0.02082 0.01029
+ 37 Mg 0.00138 0.00425 0.00380
+ 38 Mg -0.02184 0.00406 -0.00932
+ 39 Mg 0.02253 -0.01467 0.02445
+ 40 Mg 0.02492 -0.01386 0.01077
+ 41 Mg -0.00217 -0.00812 0.02258
+ 42 Mg 0.03002 -0.00990 0.00683
+ 43 Mg 0.00559 -0.00654 0.00468
+ 44 Mg -0.02068 0.02379 0.00484
+ 45 Mg 0.00685 0.01613 -0.02718
+ 46 Mg 0.01684 -0.00611 -0.02647
+ 47 Mg -0.02788 0.00714 -0.01796
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O -0.02950 0.02257 -0.02371
+ 50 O -0.00168 -0.01610 -0.00674
+ 51 O -0.01308 0.00067 0.03078
+ 52 O -0.01191 0.01145 -0.03479
+ 53 O -0.04251 -0.00719 0.02347
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O 0.04186 0.01306 0.00009
+ 56 O 0.01191 -0.01145 0.03480
+ 57 O -0.00708 0.01429 0.00118
+ 58 O 0.00620 0.00105 -0.00342
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.02417 -0.00190 -0.03654
+ 61 O 0.00168 0.01610 0.00674
+ 62 O -0.00089 -0.01564 0.00322
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.02950 -0.02257 0.02371
+ 65 O 0.05822 0.00984 -0.03214
+ 66 O -0.02417 0.00190 0.03654
+ 67 O -0.00799 -0.00561 -0.01619
+ 68 O -0.01129 0.01404 0.01010
+ 69 O 0.01307 -0.00067 -0.03077
+ 70 O -0.05125 -0.00866 0.02830
+ 71 O -0.04186 -0.01306 -0.00008
+ 72 O -0.00666 -0.07378 -0.03465
+ 73 O -0.01045 -0.01772 0.00190
+ 74 O 0.04251 0.00719 -0.02347
+ 75 O 0.01061 -0.02576 0.03414
+ 76 O -0.00000 0.00000 0.00000
+ 77 O 0.02576 -0.00911 0.02715
+ 78 O 0.01045 0.01772 -0.00190
+ 79 O 0.00666 0.07378 0.03466
+ 80 O -0.00620 -0.00104 0.00342
+ 81 O -0.03185 -0.00826 -0.00597
+ 82 O 0.00000 -0.00000 -0.00000
+ 83 O 0.00066 0.01593 0.00731
+ 84 O 0.01129 -0.01404 -0.01010
+ 85 O 0.00799 0.00562 0.01620
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O -0.05822 -0.00984 0.03214
+ 88 O -0.00066 -0.01592 -0.00731
+ 89 O 0.00089 0.01564 -0.00322
+ 90 O 0.00000 0.00000 0.00000
+ 91 O 0.05125 0.00866 -0.02829
+ 92 O -0.02576 0.00911 -0.02714
+ 93 O 0.00708 -0.01429 -0.00118
+ 94 O -0.01060 0.02576 -0.03414
+ 95 O 0.03185 0.00827 0.00597
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgOMg MgMO Mg
+ O OMO O OOgMO
+ OMgMg MgMOMg Mg O
+ Mg MOMg MgMO
+ OMggOO OOMgO
+ Mg OMgMg MO Mg
+ Mg MOMgMg MgOO
+ OMgMO OMgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.267967 0.120332 7.754765 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.551114 -2.170467 7.090685 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.176801 5.254210 7.772311 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.404876 2.909290 7.046796 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.832389 0.136844 7.853333 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.641315 0.589561 6.334186 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.549242 -2.153954 7.189254 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.011492 -1.724521 5.713336 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.478931 -1.286009 4.242637 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.032574 5.225203 7.897221 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.589097 5.661009 6.428529 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.739350 2.880283 7.171708 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.812279 3.362019 5.675002 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848528 3.774495 4.266406 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469161 0.528611 6.445968 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.896575 0.979683 4.993496 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.725141 1.434862 3.534920 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.224774 -1.701707 5.712220 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.589566 -1.317792 4.287308 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000874 -0.828281 2.814263 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.587941 5.686837 6.429085 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.085561 6.230705 5.285931 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.534335 6.530934 3.525910 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.338778 3.319666 5.736687 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.867849 3.543793 4.468524 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.121451 4.023906 2.733810 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.052287 1.019167 4.971675 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.438325 1.409317 3.590317 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.847884 1.898828 2.117272 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.162592 -0.853826 2.869659 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.540876 -0.398647 1.411084 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.031710 0.052424 -0.041389 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.230977 6.114906 4.991465 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.840175 6.725244 3.670771 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.149124 7.205360 1.936056 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.253060 4.218217 2.878669 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.804289 4.518447 1.118648 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.869215 5.062314 -0.024505 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.916381 1.867045 2.161941 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.425959 2.305556 0.691243 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.697516 -0.438132 1.432904 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.078766 -0.008525 0.070393 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.182549 6.974657 2.138173 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.531005 7.387133 0.729577 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.800100 4.634246 1.413114 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.307823 5.088143 -0.023951 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.525029 2.282743 0.692360 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.692300 7.429485 0.667892 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859362 5.374575 3.202288 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.321954 -0.183795 4.648416 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.470841 7.773272 3.940307 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.431349 4.953070 4.669019 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.095664 2.616987 3.951911 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.770753 -0.130280 4.576612 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290517 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.792568 7.653324 3.884672 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.935413 8.132164 2.452668 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.223106 8.525087 1.127898 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.558104 4.965949 4.536859 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015538 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.046099 2.679134 3.880824 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.560236 2.975879 2.464272 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.057793 3.502305 1.101964 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.884503 0.764831 1.756162 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.769759 1.144298 0.413854 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.672627 8.070018 2.523756 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.946494 8.704964 0.950840 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.665149 6.408816 8.174964 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.712622 5.796081 1.735562 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.996535 6.242917 0.366301 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.511293 3.095828 2.519907 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.016607 3.482716 1.036278 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.562894 1.278276 8.230259 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.208203 0.711317 1.827967 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.702572 1.202126 0.327961 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.498584 6.368497 8.212782 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.312007 6.856217 6.713759 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.735333 7.266437 5.368303 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.276830 5.783202 1.867721 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.823918 6.224834 0.335259 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067247 7.472010 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.494030 1.276398 8.014754 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.209752 1.725677 6.769054 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.665219 2.044187 5.453739 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.332308 -0.563263 5.990725 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.943420 6.858095 6.929263 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.339068 7.246846 5.302615 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067247 7.472008 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.277809 4.506236 6.038278 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.061134 1.765996 6.731236 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.504380 2.224065 5.276680 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.734878 -0.621091 6.076618 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.894808 4.524316 6.069323 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:41:23 60.110079 -3.39 -0.0000
+iter: 2 18:41:28 60.109596 -4.39 -3.58 -0.0000
+iter: 3 18:41:32 60.109250c -5.37 -3.57 -0.0000
+iter: 4 18:41:37 60.110165c -5.16 -3.51 -0.0000
+iter: 5 18:41:41 60.110207c -6.33 -4.00 -0.0000
+iter: 6 18:41:46 60.110223c -6.43 -4.15c -0.0000
+iter: 7 18:41:50 60.110211c -6.82 -4.58c -0.0000
+iter: 8 18:41:55 60.110225c -6.99 -4.50c -0.0000
+iter: 9 18:41:59 60.110225c -7.83c -4.96c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.805592, -7.079987, -3.627061) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.644930
+Potential: +1790.979532
+External: +0.000000
+XC: -495.812305
+Entropy (-ST): -0.000028
+Local: +9.587943
+SIC: +0.000000
+--------------------------
+Free energy: +60.110211
+Extrapolated: +60.110225
+
+Spin contamination: 0.000001 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.92010 1.00000 -68.92010 1.00000
+ 1 -67.23857 1.00000 -67.23857 1.00000
+ 2 -67.23840 1.00000 -67.23840 1.00000
+ 3 -67.19498 1.00000 -67.19498 1.00000
+ 4 -67.19496 1.00000 -67.19496 1.00000
+ 5 -67.19457 1.00000 -67.19457 1.00000
+ 6 -67.19411 1.00000 -67.19411 1.00000
+ 7 -66.83897 1.00000 -66.83897 1.00000
+ 8 -66.83811 1.00000 -66.83811 1.00000
+ 9 -66.83762 1.00000 -66.83762 1.00000
+ 10 -66.83725 1.00000 -66.83725 1.00000
+ 11 -66.71001 1.00000 -66.71001 1.00000
+ 12 -66.70924 1.00000 -66.70924 1.00000
+ 13 -66.70892 1.00000 -66.70892 1.00000
+ 14 -66.70876 1.00000 -66.70876 1.00000
+ 15 -66.70768 1.00000 -66.70768 1.00000
+ 16 -66.70703 1.00000 -66.70703 1.00000
+ 17 -66.70651 1.00000 -66.70651 1.00000
+ 18 -66.70651 1.00000 -66.70651 1.00000
+ 19 -66.70200 1.00000 -66.70200 1.00000
+ 20 -66.70126 1.00000 -66.70126 1.00000
+ 21 -66.70010 1.00000 -66.70010 1.00000
+ 22 -66.69964 1.00000 -66.69964 1.00000
+ 23 -66.69717 1.00000 -66.69717 1.00000
+ 24 -66.69609 1.00000 -66.69609 1.00000
+ 25 -66.69590 1.00000 -66.69590 1.00000
+ 26 -66.69542 1.00000 -66.69542 1.00000
+ 27 -66.69523 1.00000 -66.69523 1.00000
+ 28 -66.69403 1.00000 -66.69403 1.00000
+ 29 -66.69354 1.00000 -66.69354 1.00000
+ 30 -66.69300 1.00000 -66.69300 1.00000
+ 31 -66.61992 1.00000 -66.61992 1.00000
+ 32 -66.61964 1.00000 -66.61964 1.00000
+ 33 -66.61912 1.00000 -66.61912 1.00000
+ 34 -66.61904 1.00000 -66.61904 1.00000
+ 35 -66.60325 1.00000 -66.60325 1.00000
+ 36 -66.60275 1.00000 -66.60275 1.00000
+ 37 -66.60250 1.00000 -66.60250 1.00000
+ 38 -66.60240 1.00000 -66.60240 1.00000
+ 39 -66.57633 1.00000 -66.57633 1.00000
+ 40 -66.57609 1.00000 -66.57609 1.00000
+ 41 -66.56155 1.00000 -66.56155 1.00000
+ 42 -66.56134 1.00000 -66.56134 1.00000
+ 43 -66.45299 1.00000 -66.45299 1.00000
+ 44 -66.45298 1.00000 -66.45298 1.00000
+ 45 -66.44614 1.00000 -66.44614 1.00000
+ 46 -66.44553 1.00000 -66.44553 1.00000
+ 47 -66.44398 1.00000 -66.44398 1.00000
+ 48 -66.44396 1.00000 -66.44396 1.00000
+ 49 -35.67830 1.00000 -35.67830 1.00000
+ 50 -35.66529 1.00000 -35.66529 1.00000
+ 51 -35.65520 1.00000 -35.65520 1.00000
+ 52 -34.03829 1.00000 -34.03829 1.00000
+ 53 -34.03266 1.00000 -34.03266 1.00000
+ 54 -33.99478 1.00000 -33.99478 1.00000
+ 55 -33.99128 1.00000 -33.99128 1.00000
+ 56 -33.98797 1.00000 -33.98797 1.00000
+ 57 -33.98783 1.00000 -33.98783 1.00000
+ 58 -33.95430 1.00000 -33.95430 1.00000
+ 59 -33.95394 1.00000 -33.95394 1.00000
+ 60 -33.93899 1.00000 -33.93899 1.00000
+ 61 -33.93820 1.00000 -33.93820 1.00000
+ 62 -33.90859 1.00000 -33.90859 1.00000
+ 63 -33.90744 1.00000 -33.90744 1.00000
+ 64 -33.90674 1.00000 -33.90674 1.00000
+ 65 -33.90656 1.00000 -33.90656 1.00000
+ 66 -33.90282 1.00000 -33.90282 1.00000
+ 67 -33.90049 1.00000 -33.90049 1.00000
+ 68 -33.89989 1.00000 -33.89989 1.00000
+ 69 -33.89665 1.00000 -33.89665 1.00000
+ 70 -33.59917 1.00000 -33.59917 1.00000
+ 71 -33.59798 1.00000 -33.59798 1.00000
+ 72 -33.59358 1.00000 -33.59358 1.00000
+ 73 -33.59288 1.00000 -33.59288 1.00000
+ 74 -33.58744 1.00000 -33.58744 1.00000
+ 75 -33.58403 1.00000 -33.58403 1.00000
+ 76 -33.56577 1.00000 -33.56577 1.00000
+ 77 -33.56550 1.00000 -33.56550 1.00000
+ 78 -33.56446 1.00000 -33.56446 1.00000
+ 79 -33.56154 1.00000 -33.56154 1.00000
+ 80 -33.56082 1.00000 -33.56082 1.00000
+ 81 -33.55962 1.00000 -33.55962 1.00000
+ 82 -33.48991 1.00000 -33.48991 1.00000
+ 83 -33.48639 1.00000 -33.48639 1.00000
+ 84 -33.48082 1.00000 -33.48082 1.00000
+ 85 -33.47780 1.00000 -33.47780 1.00000
+ 86 -33.47767 1.00000 -33.47767 1.00000
+ 87 -33.47582 1.00000 -33.47582 1.00000
+ 88 -33.47525 1.00000 -33.47525 1.00000
+ 89 -33.47383 1.00000 -33.47383 1.00000
+ 90 -33.47016 1.00000 -33.47016 1.00000
+ 91 -33.47004 1.00000 -33.47004 1.00000
+ 92 -33.46342 1.00000 -33.46342 1.00000
+ 93 -33.46335 1.00000 -33.46335 1.00000
+ 94 -33.46171 1.00000 -33.46171 1.00000
+ 95 -33.46164 1.00000 -33.46164 1.00000
+ 96 -33.46104 1.00000 -33.46104 1.00000
+ 97 -33.45989 1.00000 -33.45989 1.00000
+ 98 -33.45971 1.00000 -33.45971 1.00000
+ 99 -33.45608 1.00000 -33.45608 1.00000
+ 100 -33.45482 1.00000 -33.45482 1.00000
+ 101 -33.45388 1.00000 -33.45388 1.00000
+ 102 -33.45294 1.00000 -33.45294 1.00000
+ 103 -33.45038 1.00000 -33.45038 1.00000
+ 104 -33.45023 1.00000 -33.45023 1.00000
+ 105 -33.44814 1.00000 -33.44814 1.00000
+ 106 -33.44692 1.00000 -33.44692 1.00000
+ 107 -33.44540 1.00000 -33.44540 1.00000
+ 108 -33.44498 1.00000 -33.44498 1.00000
+ 109 -33.44138 1.00000 -33.44138 1.00000
+ 110 -33.44000 1.00000 -33.44000 1.00000
+ 111 -33.43911 1.00000 -33.43911 1.00000
+ 112 -33.43783 1.00000 -33.43783 1.00000
+ 113 -33.43659 1.00000 -33.43659 1.00000
+ 114 -33.43621 1.00000 -33.43621 1.00000
+ 115 -33.43401 1.00000 -33.43401 1.00000
+ 116 -33.43261 1.00000 -33.43261 1.00000
+ 117 -33.43221 1.00000 -33.43221 1.00000
+ 118 -33.43088 1.00000 -33.43088 1.00000
+ 119 -33.43041 1.00000 -33.43041 1.00000
+ 120 -33.42811 1.00000 -33.42811 1.00000
+ 121 -33.42653 1.00000 -33.42653 1.00000
+ 122 -33.42566 1.00000 -33.42566 1.00000
+ 123 -33.42376 1.00000 -33.42376 1.00000
+ 124 -33.42305 1.00000 -33.42305 1.00000
+ 125 -33.42265 1.00000 -33.42265 1.00000
+ 126 -33.42118 1.00000 -33.42118 1.00000
+ 127 -33.42106 1.00000 -33.42106 1.00000
+ 128 -33.42080 1.00000 -33.42080 1.00000
+ 129 -33.41894 1.00000 -33.41894 1.00000
+ 130 -33.41823 1.00000 -33.41823 1.00000
+ 131 -33.41811 1.00000 -33.41811 1.00000
+ 132 -33.41506 1.00000 -33.41506 1.00000
+ 133 -33.41474 1.00000 -33.41474 1.00000
+ 134 -33.41415 1.00000 -33.41415 1.00000
+ 135 -33.41075 1.00000 -33.41075 1.00000
+ 136 -33.40952 1.00000 -33.40952 1.00000
+ 137 -33.40845 1.00000 -33.40845 1.00000
+ 138 -33.40510 1.00000 -33.40510 1.00000
+ 139 -33.40316 1.00000 -33.40316 1.00000
+ 140 -33.39729 1.00000 -33.39729 1.00000
+ 141 -33.39253 1.00000 -33.39253 1.00000
+ 142 -33.35997 1.00000 -33.35997 1.00000
+ 143 -33.35791 1.00000 -33.35791 1.00000
+ 144 -33.35788 1.00000 -33.35788 1.00000
+ 145 -33.35730 1.00000 -33.35730 1.00000
+ 146 -33.35671 1.00000 -33.35671 1.00000
+ 147 -33.35558 1.00000 -33.35558 1.00000
+ 148 -33.35283 1.00000 -33.35283 1.00000
+ 149 -33.35281 1.00000 -33.35281 1.00000
+ 150 -33.34557 1.00000 -33.34557 1.00000
+ 151 -33.34547 1.00000 -33.34547 1.00000
+ 152 -33.34546 1.00000 -33.34546 1.00000
+ 153 -33.34457 1.00000 -33.34457 1.00000
+ 154 -33.34276 1.00000 -33.34276 1.00000
+ 155 -33.34267 1.00000 -33.34267 1.00000
+ 156 -33.34202 1.00000 -33.34202 1.00000
+ 157 -33.34158 1.00000 -33.34158 1.00000
+ 158 -33.33505 1.00000 -33.33505 1.00000
+ 159 -33.33428 1.00000 -33.33428 1.00000
+ 160 -33.33407 1.00000 -33.33407 1.00000
+ 161 -33.33357 1.00000 -33.33357 1.00000
+ 162 -33.33167 1.00000 -33.33167 1.00000
+ 163 -33.33091 1.00000 -33.33091 1.00000
+ 164 -33.33048 1.00000 -33.33048 1.00000
+ 165 -33.33004 1.00000 -33.33004 1.00000
+ 166 -33.31583 1.00000 -33.31583 1.00000
+ 167 -33.31484 1.00000 -33.31484 1.00000
+ 168 -33.31462 1.00000 -33.31462 1.00000
+ 169 -33.31433 1.00000 -33.31433 1.00000
+ 170 -33.30579 1.00000 -33.30579 1.00000
+ 171 -33.30471 1.00000 -33.30471 1.00000
+ 172 -33.30123 1.00000 -33.30123 1.00000
+ 173 -33.29996 1.00000 -33.29996 1.00000
+ 174 -33.29350 1.00000 -33.29350 1.00000
+ 175 -33.29237 1.00000 -33.29237 1.00000
+ 176 -33.29160 1.00000 -33.29160 1.00000
+ 177 -33.29113 1.00000 -33.29113 1.00000
+ 178 -33.19558 1.00000 -33.19558 1.00000
+ 179 -33.19383 1.00000 -33.19383 1.00000
+ 180 -33.19342 1.00000 -33.19342 1.00000
+ 181 -33.19296 1.00000 -33.19296 1.00000
+ 182 -33.18957 1.00000 -33.18957 1.00000
+ 183 -33.18921 1.00000 -33.18921 1.00000
+ 184 -33.18663 1.00000 -33.18663 1.00000
+ 185 -33.18606 1.00000 -33.18606 1.00000
+ 186 -33.18571 1.00000 -33.18571 1.00000
+ 187 -33.18551 1.00000 -33.18551 1.00000
+ 188 -33.18234 1.00000 -33.18234 1.00000
+ 189 -33.18146 1.00000 -33.18146 1.00000
+ 190 -33.17615 1.00000 -33.17615 1.00000
+ 191 -33.17521 1.00000 -33.17521 1.00000
+ 192 -33.17502 1.00000 -33.17502 1.00000
+ 193 -33.17454 1.00000 -33.17454 1.00000
+ 194 -33.16444 1.00000 -33.16444 1.00000
+ 195 -33.16436 1.00000 -33.16436 1.00000
+ 196 -14.35103 1.00000 -14.35103 1.00000
+ 197 -13.93194 1.00000 -13.93194 1.00000
+ 198 -13.86743 1.00000 -13.86743 1.00000
+ 199 -13.86383 1.00000 -13.86383 1.00000
+ 200 -13.84899 1.00000 -13.84899 1.00000
+ 201 -13.84172 1.00000 -13.84172 1.00000
+ 202 -13.82149 1.00000 -13.82149 1.00000
+ 203 -13.74297 1.00000 -13.74297 1.00000
+ 204 -13.73645 1.00000 -13.73645 1.00000
+ 205 -13.71591 1.00000 -13.71591 1.00000
+ 206 -13.68817 1.00000 -13.68817 1.00000
+ 207 -13.66716 1.00000 -13.66716 1.00000
+ 208 -13.59344 1.00000 -13.59344 1.00000
+ 209 -13.57501 1.00000 -13.57501 1.00000
+ 210 -13.53286 1.00000 -13.53286 1.00000
+ 211 -13.52132 1.00000 -13.52132 1.00000
+ 212 -13.49104 1.00000 -13.49104 1.00000
+ 213 -13.44818 1.00000 -13.44818 1.00000
+ 214 -13.39717 1.00000 -13.39717 1.00000
+ 215 -13.36779 1.00000 -13.36779 1.00000
+ 216 -13.35361 1.00000 -13.35361 1.00000
+ 217 -13.34783 1.00000 -13.34783 1.00000
+ 218 -13.33910 1.00000 -13.33910 1.00000
+ 219 -13.32253 1.00000 -13.32253 1.00000
+ 220 -13.30221 1.00000 -13.30221 1.00000
+ 221 -13.29949 1.00000 -13.29949 1.00000
+ 222 -13.27947 1.00000 -13.27947 1.00000
+ 223 -13.27129 1.00000 -13.27129 1.00000
+ 224 -13.23214 1.00000 -13.23214 1.00000
+ 225 -13.21357 1.00000 -13.21357 1.00000
+ 226 -13.21308 1.00000 -13.21308 1.00000
+ 227 -13.20418 1.00000 -13.20418 1.00000
+ 228 -13.19563 1.00000 -13.19563 1.00000
+ 229 -13.18757 1.00000 -13.18757 1.00000
+ 230 -13.18130 1.00000 -13.18130 1.00000
+ 231 -13.17606 1.00000 -13.17606 1.00000
+ 232 -13.15120 1.00000 -13.15120 1.00000
+ 233 -13.14263 1.00000 -13.14263 1.00000
+ 234 -13.12468 1.00000 -13.12468 1.00000
+ 235 -13.11727 1.00000 -13.11727 1.00000
+ 236 -13.10607 1.00000 -13.10607 1.00000
+ 237 -13.10321 1.00000 -13.10321 1.00000
+ 238 -13.10148 1.00000 -13.10148 1.00000
+ 239 -13.06631 1.00000 -13.06631 1.00000
+ 240 -13.04248 1.00000 -13.04248 1.00000
+ 241 -13.03454 1.00000 -13.03454 1.00000
+ 242 -12.98565 1.00000 -12.98565 1.00000
+ 243 0.43946 1.00000 0.43946 1.00000
+ 244 0.44987 1.00000 0.44987 1.00000
+ 245 0.46336 1.00000 0.46336 1.00000
+ 246 0.53747 1.00000 0.53747 1.00000
+ 247 0.94275 1.00000 0.94275 1.00000
+ 248 0.94358 1.00000 0.94358 1.00000
+ 249 0.95080 1.00000 0.95080 1.00000
+ 250 0.95846 1.00000 0.95846 1.00000
+ 251 1.24275 1.00000 1.24275 1.00000
+ 252 1.27969 1.00000 1.27969 1.00000
+ 253 1.37669 1.00000 1.37669 1.00000
+ 254 1.41394 1.00000 1.41394 1.00000
+ 255 1.43758 1.00000 1.43758 1.00000
+ 256 1.47632 1.00000 1.47632 1.00000
+ 257 1.50039 1.00000 1.50039 1.00000
+ 258 1.51631 1.00000 1.51631 1.00000
+ 259 1.55361 1.00000 1.55361 1.00000
+ 260 1.57704 1.00000 1.57704 1.00000
+ 261 1.59749 1.00000 1.59749 1.00000
+ 262 1.61820 1.00000 1.61820 1.00000
+ 263 1.62724 1.00000 1.62724 1.00000
+ 264 1.65655 1.00000 1.65655 1.00000
+ 265 1.66255 1.00000 1.66255 1.00000
+ 266 1.66347 1.00000 1.66347 1.00000
+ 267 1.66476 1.00000 1.66476 1.00000
+ 268 1.70795 1.00000 1.70795 1.00000
+ 269 1.75338 1.00000 1.75338 1.00000
+ 270 1.78479 1.00000 1.78479 1.00000
+ 271 1.81781 1.00000 1.81781 1.00000
+ 272 1.83716 1.00000 1.83716 1.00000
+ 273 1.85311 1.00000 1.85311 1.00000
+ 274 1.88517 1.00000 1.88517 1.00000
+ 275 1.89696 1.00000 1.89696 1.00000
+ 276 2.00984 1.00000 2.00984 1.00000
+ 277 2.09911 1.00000 2.09911 1.00000
+ 278 2.09955 1.00000 2.09955 1.00000
+ 279 2.15428 1.00000 2.15428 1.00000
+ 280 2.19123 1.00000 2.19123 1.00000
+ 281 2.19662 1.00000 2.19662 1.00000
+ 282 2.26507 1.00000 2.26507 1.00000
+ 283 2.29254 1.00000 2.29254 1.00000
+ 284 2.40460 1.00000 2.40460 1.00000
+ 285 2.43370 1.00000 2.43370 1.00000
+ 286 2.50593 1.00000 2.50593 1.00000
+ 287 2.52183 1.00000 2.52183 1.00000
+ 288 2.53927 1.00000 2.53927 1.00000
+ 289 2.57007 1.00000 2.57007 1.00000
+ 290 2.57065 1.00000 2.57065 1.00000
+ 291 2.59458 1.00000 2.59458 1.00000
+ 292 2.66004 1.00000 2.66004 1.00000
+ 293 2.72012 1.00000 2.72012 1.00000
+ 294 2.74132 1.00000 2.74132 1.00000
+ 295 2.80247 1.00000 2.80247 1.00000
+ 296 2.84193 1.00000 2.84193 1.00000
+ 297 2.87391 1.00000 2.87391 1.00000
+ 298 2.90783 1.00000 2.90783 1.00000
+ 299 3.01048 1.00000 3.01048 1.00000
+ 300 3.04352 1.00000 3.04352 1.00000
+ 301 3.04900 1.00000 3.04900 1.00000
+ 302 3.18024 1.00000 3.18024 1.00000
+ 303 3.25203 1.00000 3.25203 1.00000
+ 304 3.26896 1.00000 3.26896 1.00000
+ 305 3.38121 1.00000 3.38121 1.00000
+ 306 3.40562 1.00000 3.40562 1.00000
+ 307 3.44788 1.00000 3.44788 1.00000
+ 308 3.44836 1.00000 3.44836 1.00000
+ 309 3.51612 1.00000 3.51612 1.00000
+ 310 3.62152 1.00000 3.62152 1.00000
+ 311 3.64359 1.00000 3.64359 1.00000
+ 312 3.66607 1.00000 3.66607 1.00000
+ 313 3.74331 1.00000 3.74331 1.00000
+ 314 4.00770 1.00000 4.00770 1.00000
+ 315 4.04324 1.00000 4.04324 1.00000
+ 316 4.07101 1.00000 4.07101 1.00000
+ 317 4.12269 1.00000 4.12269 1.00000
+ 318 4.12706 1.00000 4.12706 1.00000
+ 319 4.13178 1.00000 4.13178 1.00000
+ 320 4.15078 1.00000 4.15078 1.00000
+ 321 4.15147 1.00000 4.15147 1.00000
+ 322 4.19152 1.00000 4.19152 1.00000
+ 323 4.19300 1.00000 4.19300 1.00000
+ 324 4.23773 1.00000 4.23773 1.00000
+ 325 4.24646 1.00000 4.24646 1.00000
+ 326 4.24677 1.00000 4.24677 1.00000
+ 327 4.26432 1.00000 4.26432 1.00000
+ 328 4.32009 1.00000 4.32009 1.00000
+ 329 4.35587 1.00000 4.35587 1.00000
+ 330 4.36438 1.00000 4.36438 1.00000
+ 331 4.37052 1.00000 4.37052 1.00000
+ 332 4.38584 1.00000 4.38584 1.00000
+ 333 4.39411 1.00000 4.39411 1.00000
+ 334 4.40807 1.00000 4.40807 1.00000
+ 335 4.41503 1.00000 4.41503 1.00000
+ 336 4.42498 1.00000 4.42498 1.00000
+ 337 4.45783 1.00000 4.45783 1.00000
+ 338 4.46580 1.00000 4.46580 1.00000
+ 339 4.47270 1.00000 4.47270 1.00000
+ 340 4.48668 1.00000 4.48668 1.00000
+ 341 4.50039 1.00000 4.50039 1.00000
+ 342 4.51576 1.00000 4.51576 1.00000
+ 343 4.53356 1.00000 4.53356 1.00000
+ 344 4.54804 1.00000 4.54804 1.00000
+ 345 4.55506 1.00000 4.55506 1.00000
+ 346 4.58224 1.00000 4.58224 1.00000
+ 347 4.58688 1.00000 4.58688 1.00000
+ 348 4.63890 1.00000 4.63890 1.00000
+ 349 4.64411 1.00000 4.64411 1.00000
+ 350 4.65785 1.00000 4.65785 1.00000
+ 351 4.67788 1.00000 4.67788 1.00000
+ 352 4.69666 1.00000 4.69666 1.00000
+ 353 4.72841 1.00000 4.72841 1.00000
+ 354 4.74692 1.00000 4.74692 1.00000
+ 355 4.76253 1.00000 4.76253 1.00000
+ 356 4.76290 1.00000 4.76290 1.00000
+ 357 4.77230 1.00000 4.77230 1.00000
+ 358 4.77992 1.00000 4.77992 1.00000
+ 359 4.80510 1.00000 4.80510 1.00000
+ 360 4.83211 1.00000 4.83211 1.00000
+ 361 4.85542 1.00000 4.85542 1.00000
+ 362 4.86159 1.00000 4.86159 1.00000
+ 363 4.91753 1.00000 4.91753 1.00000
+ 364 4.98418 1.00000 4.98418 1.00000
+ 365 4.99583 1.00000 4.99583 1.00000
+ 366 4.99723 1.00000 4.99723 1.00000
+ 367 5.01076 1.00000 5.01076 1.00000
+ 368 5.02294 1.00000 5.02294 1.00000
+ 369 5.02520 1.00000 5.02520 1.00000
+ 370 5.06536 1.00000 5.06536 1.00000
+ 371 5.08937 1.00000 5.08937 1.00000
+ 372 5.11258 1.00000 5.11258 1.00000
+ 373 5.19563 1.00000 5.19563 1.00000
+ 374 5.19751 1.00000 5.19751 1.00000
+ 375 5.23157 1.00000 5.23157 1.00000
+ 376 5.25535 1.00000 5.25535 1.00000
+ 377 5.30212 1.00000 5.30212 1.00000
+ 378 5.30476 1.00000 5.30476 1.00000
+ 379 5.33849 1.00000 5.33849 1.00000
+ 380 5.44029 1.00000 5.44029 1.00000
+ 381 5.44373 1.00000 5.44373 1.00000
+ 382 5.45955 1.00000 5.45955 1.00000
+ 383 5.46903 1.00000 5.46903 1.00000
+ 384 6.96158 0.99999 6.96158 0.99999
+ 385 9.38893 0.00001 9.38893 0.00001
+ 386 10.16219 0.00000 10.16219 0.00000
+ 387 10.51042 0.00000 10.51042 0.00000
+ 388 10.79234 0.00000 10.79234 0.00000
+ 389 11.80083 0.00000 11.80083 0.00000
+ 390 12.05418 0.00000 12.05418 0.00000
+ 391 12.28762 0.00000 12.28762 0.00000
+ 392 12.43878 0.00000 12.43878 0.00000
+ 393 12.44799 0.00000 12.44799 0.00000
+ 394 12.53642 0.00000 12.53642 0.00000
+ 395 12.63149 0.00000 12.63149 0.00000
+ 396 12.66816 0.00000 12.66816 0.00000
+ 397 12.67248 0.00000 12.67248 0.00000
+ 398 12.84156 0.00000 12.84156 0.00000
+ 399 13.01035 0.00000 13.01035 0.00000
+ 400 13.10631 0.00000 13.10631 0.00000
+ 401 13.25013 0.00000 13.25013 0.00000
+ 402 13.26745 0.00000 13.26745 0.00000
+ 403 13.52785 0.00000 13.52785 0.00000
+ 404 13.70839 0.00000 13.70839 0.00000
+ 405 13.75838 0.00000 13.75838 0.00000
+ 406 13.93949 0.00000 13.93949 0.00000
+ 407 14.01055 0.00000 14.01055 0.00000
+ 408 14.05381 0.00000 14.05381 0.00000
+ 409 14.08199 0.00000 14.08199 0.00000
+ 410 14.12336 0.00000 14.12336 0.00000
+ 411 14.14932 0.00000 14.14932 0.00000
+ 412 14.19809 0.00000 14.19809 0.00000
+ 413 14.39569 0.00000 14.39569 0.00000
+ 414 14.45283 0.00000 14.45283 0.00000
+ 415 14.54445 0.00000 14.54445 0.00000
+ 416 14.69905 0.00000 14.69905 0.00000
+ 417 14.74771 0.00000 14.74771 0.00000
+ 418 14.83147 0.00000 14.83147 0.00000
+ 419 14.86898 0.00000 14.86898 0.00000
+ 420 14.93708 0.00000 14.93708 0.00000
+ 421 14.99447 0.00000 14.99447 0.00000
+ 422 14.99985 0.00000 14.99985 0.00000
+ 423 15.11398 0.00000 15.11398 0.00000
+ 424 15.27272 0.00000 15.27272 0.00000
+ 425 15.28717 0.00000 15.28717 0.00000
+ 426 15.36687 0.00000 15.36687 0.00000
+ 427 15.50169 0.00000 15.50169 0.00000
+ 428 15.50312 0.00000 15.50312 0.00000
+ 429 15.50430 0.00000 15.50430 0.00000
+ 430 15.54422 0.00000 15.54422 0.00000
+ 431 15.58304 0.00000 15.58304 0.00000
+ 432 15.68171 0.00000 15.68171 0.00000
+ 433 15.68286 0.00000 15.68286 0.00000
+ 434 15.73171 0.00000 15.73171 0.00000
+ 435 15.86641 0.00000 15.86641 0.00000
+ 436 15.87594 0.00000 15.87594 0.00000
+ 437 15.97227 0.00000 15.97227 0.00000
+ 438 16.26744 0.00000 16.26744 0.00000
+ 439 16.31070 0.00000 16.31070 0.00000
+ 440 16.36079 0.00000 16.36079 0.00000
+ 441 16.38446 0.00000 16.38446 0.00000
+ 442 16.40909 0.00000 16.40909 0.00000
+ 443 16.46047 0.00000 16.46047 0.00000
+ 444 16.47926 0.00000 16.47926 0.00000
+ 445 16.48256 0.00000 16.48256 0.00000
+ 446 16.55928 0.00000 16.55928 0.00000
+ 447 16.59751 0.00000 16.59751 0.00000
+ 448 16.69210 0.00000 16.69210 0.00000
+ 449 16.70459 0.00000 16.70459 0.00000
+ 450 16.72143 0.00000 16.72143 0.00000
+ 451 16.75518 0.00000 16.75518 0.00000
+ 452 16.85871 0.00000 16.85871 0.00000
+ 453 16.94971 0.00000 16.94971 0.00000
+ 454 16.97928 0.00000 16.97928 0.00000
+ 455 16.98915 0.00000 16.98915 0.00000
+ 456 17.12088 0.00000 17.12088 0.00000
+ 457 17.12211 0.00000 17.12211 0.00000
+ 458 17.15445 0.00000 17.15445 0.00000
+ 459 17.18317 0.00000 17.18317 0.00000
+ 460 17.20209 0.00000 17.20209 0.00000
+ 461 17.22133 0.00000 17.22134 0.00000
+ 462 17.26043 0.00000 17.26043 0.00000
+ 463 17.33555 0.00000 17.33555 0.00000
+ 464 17.36278 0.00000 17.36278 0.00000
+ 465 17.51407 0.00000 17.51460 0.00000
+
+Fermi level: 8.17523
+
+Gap: 2.427 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00176 -0.01441 0.02266
+ 1 Mg 0.00049 0.00220 0.02761
+ 2 Mg 0.00165 0.00892 -0.02533
+ 3 Mg 0.00963 0.00302 0.00072
+ 4 Mg -0.00049 -0.00220 -0.02761
+ 5 Mg -0.02121 -0.00767 -0.01031
+ 6 Mg -0.00177 0.01441 -0.02267
+ 7 Mg 0.00321 0.00695 -0.01251
+ 8 Mg -0.00401 0.00340 0.02423
+ 9 Mg -0.00963 -0.00302 -0.00072
+ 10 Mg 0.01183 0.00901 0.02515
+ 11 Mg -0.00164 -0.00892 0.02533
+ 12 Mg 0.00352 0.00736 -0.02751
+ 13 Mg -0.01263 -0.00914 -0.02471
+ 14 Mg 0.00790 -0.02005 0.00817
+ 15 Mg 0.01486 -0.00709 -0.01422
+ 16 Mg 0.01373 -0.00409 0.00316
+ 17 Mg -0.02154 0.01107 -0.01175
+ 18 Mg -0.00983 0.02286 -0.01080
+ 19 Mg 0.01741 0.01254 -0.00359
+ 20 Mg -0.00934 0.01607 -0.01199
+ 21 Mg 0.01498 0.00159 -0.00496
+ 22 Mg 0.02640 -0.00231 0.01099
+ 23 Mg 0.02406 -0.00457 0.01114
+ 24 Mg -0.00456 0.01311 -0.00424
+ 25 Mg 0.01200 0.00297 -0.00994
+ 26 Mg -0.02207 -0.00585 -0.01570
+ 27 Mg -0.01741 -0.01254 0.00359
+ 28 Mg 0.00983 -0.02287 0.01080
+ 29 Mg -0.01373 0.00409 -0.00316
+ 30 Mg -0.01486 0.00709 0.01422
+ 31 Mg -0.00790 0.02005 -0.00817
+ 32 Mg 0.00499 -0.00055 -0.00879
+ 33 Mg -0.01200 -0.00297 0.00994
+ 34 Mg 0.00456 -0.01311 0.00425
+ 35 Mg -0.02640 0.00230 -0.01099
+ 36 Mg -0.01499 -0.00159 0.00495
+ 37 Mg 0.00934 -0.01608 0.01199
+ 38 Mg 0.00401 -0.00341 -0.02423
+ 39 Mg -0.00321 -0.00696 0.01251
+ 40 Mg 0.02206 0.00585 0.01570
+ 41 Mg 0.02121 0.00767 0.01031
+ 42 Mg 0.01263 0.00914 0.02471
+ 43 Mg -0.00352 -0.00736 0.02751
+ 44 Mg -0.00499 0.00055 0.00879
+ 45 Mg -0.01183 -0.00900 -0.02515
+ 46 Mg 0.02154 -0.01107 0.01175
+ 47 Mg -0.02406 0.00457 -0.01114
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O -0.02712 0.02196 -0.01986
+ 50 O 0.00997 -0.01022 -0.00580
+ 51 O -0.00547 -0.01548 0.02466
+ 52 O -0.02320 0.02251 -0.02354
+ 53 O -0.03960 -0.00669 0.02186
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O 0.01453 0.00591 -0.00680
+ 56 O 0.02320 -0.02251 0.02354
+ 57 O 0.00991 0.00186 -0.00620
+ 58 O -0.01754 -0.00296 0.00968
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.01440 -0.00102 -0.00917
+ 61 O -0.00997 0.01022 0.00580
+ 62 O 0.01056 0.00160 -0.00510
+ 63 O -0.00000 0.00000 0.00000
+ 64 O 0.02712 -0.02196 0.01987
+ 65 O 0.06677 0.01129 -0.03686
+ 66 O -0.01440 0.00102 0.00917
+ 67 O -0.01718 -0.01906 -0.03696
+ 68 O -0.00704 -0.00411 0.00913
+ 69 O 0.00547 0.01549 -0.02466
+ 70 O -0.04080 -0.00690 0.02253
+ 71 O -0.01453 -0.00591 0.00680
+ 72 O -0.00818 -0.05399 -0.03134
+ 73 O -0.01212 0.00087 0.00145
+ 74 O 0.03960 0.00669 -0.02186
+ 75 O 0.00846 -0.02511 0.03017
+ 76 O 0.00000 0.00000 0.00000
+ 77 O 0.01360 -0.02413 0.02884
+ 78 O 0.01212 -0.00087 -0.00145
+ 79 O 0.00818 0.05399 0.03135
+ 80 O 0.01754 0.00296 -0.00968
+ 81 O -0.02708 0.00998 -0.00669
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.00720 0.01312 -0.00367
+ 84 O 0.00704 0.00411 -0.00913
+ 85 O 0.01718 0.01907 0.03696
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O -0.06677 -0.01129 0.03686
+ 88 O -0.00720 -0.01312 0.00367
+ 89 O -0.01056 -0.00160 0.00510
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.04080 0.00690 -0.02252
+ 92 O -0.01360 0.02413 -0.02884
+ 93 O -0.00991 -0.00186 0.00620
+ 94 O -0.00845 0.02512 -0.03017
+ 95 O 0.02709 -0.00998 0.00669
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgOMg MgMO Mg
+ O OMO O OOgMO
+ OMgMg MgMOMg Mg O
+ Mg MOMg MgMO
+ OMggOO OOMgO
+ Mg OMgMg MO Mg
+ Mg MOMgMg MgOO
+ OMgMO OMgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.268812 0.119050 7.754993 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.550690 -2.170954 7.091461 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.176254 5.254909 7.770836 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.404044 2.909541 7.046069 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.831965 0.137331 7.852556 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.642265 0.589305 6.334287 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.550087 -2.152673 7.189025 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.010743 -1.724032 5.712535 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.479554 -1.286020 4.243405 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.033407 5.224953 7.897949 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.588078 5.661026 6.428593 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.738804 2.879584 7.173182 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.812388 3.362562 5.674713 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848989 3.774727 4.265525 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.468901 0.528864 6.445575 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.896706 0.981009 4.993631 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.724728 1.434316 3.535907 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.223837 -1.700726 5.712975 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.589350 -1.316800 4.287220 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000584 -0.829536 2.813895 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.588240 5.687687 6.429887 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.083604 6.230408 5.285988 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.534012 6.530427 3.526081 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.340450 3.319343 5.736937 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.868324 3.544136 4.469489 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.120595 4.024679 2.732199 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.051732 1.019633 4.970971 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.438035 1.410572 3.590684 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.848101 1.897836 2.117359 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.162179 -0.853280 2.868672 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.540744 -0.399973 1.410949 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.031450 0.052171 -0.040995 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.232059 6.114979 4.991136 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.839319 6.724472 3.672381 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.149599 7.205017 1.935090 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.252738 4.218724 2.878498 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.802331 4.518743 1.118591 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.869514 5.061464 -0.025307 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.917004 1.867055 2.161174 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.426708 2.305067 0.692044 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.698070 -0.438597 1.433608 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.079716 -0.008270 0.070292 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.182088 6.974424 2.139054 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.531113 7.386590 0.729866 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.799018 4.634173 1.413444 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.306804 5.088125 -0.024015 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.525966 2.281762 0.691605 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.690628 7.429809 0.667643 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859362 5.374575 3.202287 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.321487 -0.181515 4.646627 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.469754 7.772566 3.940222 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.431359 4.954060 4.670675 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.096278 2.618186 3.949978 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.771801 -0.130458 4.577191 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.790064 7.652158 3.885436 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.934800 8.130965 2.454601 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.222584 8.526274 1.128028 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.556020 4.966302 4.535708 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015538 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.046423 2.680778 3.878499 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.561322 2.976585 2.464357 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.057726 3.501019 1.102159 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.884036 0.762551 1.757952 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.772918 1.144832 0.412111 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.672302 8.068374 2.526080 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.947030 8.704623 0.949764 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.663732 6.410180 8.175940 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.712631 5.795091 1.733906 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.993109 6.242338 0.368193 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.508789 3.096993 2.519144 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.017450 3.478437 1.033440 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.561723 1.276475 8.230711 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.209252 0.711494 1.827388 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.704399 1.200076 0.329001 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016811 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.496373 6.367775 8.213155 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.313179 6.858018 6.713307 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.736176 7.270716 5.371141 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.274745 5.782850 1.868872 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.822803 6.223657 0.334214 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472010 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.494682 1.276810 8.015799 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.211169 1.724313 6.768078 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.665756 2.044528 5.454815 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.335467 -0.563796 5.992469 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.942769 6.857683 6.928219 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.339001 7.248133 5.302420 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067247 7.472008 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.274383 4.506815 6.036387 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.058922 1.766718 6.730863 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.503859 2.222878 5.276551 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.733052 -0.619041 6.075579 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.895923 4.525494 6.070368 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:42:08 60.107739 -4.23 -0.0000
+iter: 2 18:42:12 60.107656 -5.22 -4.04c -0.0000
+iter: 3 18:42:17 60.107644c -6.21 -4.03c -0.0000
+iter: 4 18:42:21 60.107708c -6.23 -4.02c -0.0000
+iter: 5 18:42:26 60.107710c -7.42c -4.44c -0.0000
+
+Converged after 5 iterations.
+
+Dipole moment: (-0.752498, -7.127937, -3.545568) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1244.608816
+Potential: +1790.954562
+External: +0.000000
+XC: -495.816492
+Entropy (-ST): -0.000028
+Local: +9.578470
+SIC: +0.000000
+--------------------------
+Free energy: +60.107696
+Extrapolated: +60.107710
+
+Spin contamination: 0.000004 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -68.92205 1.00000 -68.92205 1.00000
+ 1 -67.24150 1.00000 -67.24150 1.00000
+ 2 -67.24133 1.00000 -67.24133 1.00000
+ 3 -67.19119 1.00000 -67.19119 1.00000
+ 4 -67.19116 1.00000 -67.19116 1.00000
+ 5 -67.19077 1.00000 -67.19077 1.00000
+ 6 -67.19033 1.00000 -67.19033 1.00000
+ 7 -66.83877 1.00000 -66.83877 1.00000
+ 8 -66.83791 1.00000 -66.83791 1.00000
+ 9 -66.83743 1.00000 -66.83743 1.00000
+ 10 -66.83706 1.00000 -66.83706 1.00000
+ 11 -66.71197 1.00000 -66.71197 1.00000
+ 12 -66.71056 1.00000 -66.71056 1.00000
+ 13 -66.70977 1.00000 -66.70977 1.00000
+ 14 -66.70918 1.00000 -66.70918 1.00000
+ 15 -66.70850 1.00000 -66.70850 1.00000
+ 16 -66.70818 1.00000 -66.70818 1.00000
+ 17 -66.70808 1.00000 -66.70808 1.00000
+ 18 -66.70776 1.00000 -66.70776 1.00000
+ 19 -66.70507 1.00000 -66.70507 1.00000
+ 20 -66.70420 1.00000 -66.70420 1.00000
+ 21 -66.70374 1.00000 -66.70374 1.00000
+ 22 -66.70370 1.00000 -66.70370 1.00000
+ 23 -66.69983 1.00000 -66.69983 1.00000
+ 24 -66.69856 1.00000 -66.69856 1.00000
+ 25 -66.69835 1.00000 -66.69835 1.00000
+ 26 -66.69720 1.00000 -66.69720 1.00000
+ 27 -66.68764 1.00000 -66.68764 1.00000
+ 28 -66.68744 1.00000 -66.68744 1.00000
+ 29 -66.68487 1.00000 -66.68487 1.00000
+ 30 -66.68441 1.00000 -66.68441 1.00000
+ 31 -66.61796 1.00000 -66.61796 1.00000
+ 32 -66.61768 1.00000 -66.61768 1.00000
+ 33 -66.61715 1.00000 -66.61715 1.00000
+ 34 -66.61708 1.00000 -66.61708 1.00000
+ 35 -66.60801 1.00000 -66.60801 1.00000
+ 36 -66.60752 1.00000 -66.60752 1.00000
+ 37 -66.60726 1.00000 -66.60726 1.00000
+ 38 -66.60716 1.00000 -66.60716 1.00000
+ 39 -66.56940 1.00000 -66.56940 1.00000
+ 40 -66.56918 1.00000 -66.56918 1.00000
+ 41 -66.56353 1.00000 -66.56353 1.00000
+ 42 -66.56332 1.00000 -66.56332 1.00000
+ 43 -66.45477 1.00000 -66.45477 1.00000
+ 44 -66.45476 1.00000 -66.45476 1.00000
+ 45 -66.44690 1.00000 -66.44690 1.00000
+ 46 -66.44629 1.00000 -66.44629 1.00000
+ 47 -66.44474 1.00000 -66.44474 1.00000
+ 48 -66.44470 1.00000 -66.44470 1.00000
+ 49 -35.68082 1.00000 -35.68082 1.00000
+ 50 -35.66689 1.00000 -35.66689 1.00000
+ 51 -35.65700 1.00000 -35.65700 1.00000
+ 52 -34.04113 1.00000 -34.04113 1.00000
+ 53 -34.03553 1.00000 -34.03553 1.00000
+ 54 -33.99113 1.00000 -33.99113 1.00000
+ 55 -33.98757 1.00000 -33.98757 1.00000
+ 56 -33.98425 1.00000 -33.98425 1.00000
+ 57 -33.98414 1.00000 -33.98414 1.00000
+ 58 -33.95746 1.00000 -33.95746 1.00000
+ 59 -33.95712 1.00000 -33.95712 1.00000
+ 60 -33.94160 1.00000 -33.94160 1.00000
+ 61 -33.94088 1.00000 -33.94088 1.00000
+ 62 -33.90478 1.00000 -33.90478 1.00000
+ 63 -33.90351 1.00000 -33.90351 1.00000
+ 64 -33.90282 1.00000 -33.90282 1.00000
+ 65 -33.90262 1.00000 -33.90262 1.00000
+ 66 -33.89907 1.00000 -33.89907 1.00000
+ 67 -33.89677 1.00000 -33.89677 1.00000
+ 68 -33.89617 1.00000 -33.89617 1.00000
+ 69 -33.89293 1.00000 -33.89293 1.00000
+ 70 -33.59920 1.00000 -33.59920 1.00000
+ 71 -33.59795 1.00000 -33.59795 1.00000
+ 72 -33.59359 1.00000 -33.59359 1.00000
+ 73 -33.59285 1.00000 -33.59285 1.00000
+ 74 -33.58718 1.00000 -33.58718 1.00000
+ 75 -33.58369 1.00000 -33.58369 1.00000
+ 76 -33.56571 1.00000 -33.56571 1.00000
+ 77 -33.56544 1.00000 -33.56544 1.00000
+ 78 -33.56441 1.00000 -33.56441 1.00000
+ 79 -33.56122 1.00000 -33.56122 1.00000
+ 80 -33.56047 1.00000 -33.56047 1.00000
+ 81 -33.55953 1.00000 -33.55953 1.00000
+ 82 -33.48783 1.00000 -33.48783 1.00000
+ 83 -33.48365 1.00000 -33.48365 1.00000
+ 84 -33.48177 1.00000 -33.48177 1.00000
+ 85 -33.47881 1.00000 -33.47881 1.00000
+ 86 -33.47708 1.00000 -33.47708 1.00000
+ 87 -33.47613 1.00000 -33.47613 1.00000
+ 88 -33.47537 1.00000 -33.47537 1.00000
+ 89 -33.47286 1.00000 -33.47286 1.00000
+ 90 -33.47132 1.00000 -33.47132 1.00000
+ 91 -33.47131 1.00000 -33.47131 1.00000
+ 92 -33.46546 1.00000 -33.46546 1.00000
+ 93 -33.46308 1.00000 -33.46308 1.00000
+ 94 -33.46268 1.00000 -33.46268 1.00000
+ 95 -33.46257 1.00000 -33.46257 1.00000
+ 96 -33.46222 1.00000 -33.46222 1.00000
+ 97 -33.46146 1.00000 -33.46146 1.00000
+ 98 -33.46143 1.00000 -33.46143 1.00000
+ 99 -33.45922 1.00000 -33.45922 1.00000
+ 100 -33.45699 1.00000 -33.45699 1.00000
+ 101 -33.45419 1.00000 -33.45419 1.00000
+ 102 -33.45416 1.00000 -33.45416 1.00000
+ 103 -33.45292 1.00000 -33.45292 1.00000
+ 104 -33.45022 1.00000 -33.45022 1.00000
+ 105 -33.44994 1.00000 -33.44994 1.00000
+ 106 -33.44673 1.00000 -33.44673 1.00000
+ 107 -33.44559 1.00000 -33.44559 1.00000
+ 108 -33.44311 1.00000 -33.44311 1.00000
+ 109 -33.44186 1.00000 -33.44186 1.00000
+ 110 -33.44009 1.00000 -33.44009 1.00000
+ 111 -33.43883 1.00000 -33.43883 1.00000
+ 112 -33.43775 1.00000 -33.43775 1.00000
+ 113 -33.43515 1.00000 -33.43515 1.00000
+ 114 -33.43489 1.00000 -33.43489 1.00000
+ 115 -33.43470 1.00000 -33.43470 1.00000
+ 116 -33.43371 1.00000 -33.43371 1.00000
+ 117 -33.43322 1.00000 -33.43322 1.00000
+ 118 -33.43227 1.00000 -33.43227 1.00000
+ 119 -33.43192 1.00000 -33.43192 1.00000
+ 120 -33.42753 1.00000 -33.42753 1.00000
+ 121 -33.42654 1.00000 -33.42654 1.00000
+ 122 -33.42613 1.00000 -33.42613 1.00000
+ 123 -33.42589 1.00000 -33.42589 1.00000
+ 124 -33.42472 1.00000 -33.42472 1.00000
+ 125 -33.42400 1.00000 -33.42400 1.00000
+ 126 -33.42303 1.00000 -33.42303 1.00000
+ 127 -33.42236 1.00000 -33.42236 1.00000
+ 128 -33.42202 1.00000 -33.42202 1.00000
+ 129 -33.42018 1.00000 -33.42018 1.00000
+ 130 -33.41928 1.00000 -33.41928 1.00000
+ 131 -33.41917 1.00000 -33.41917 1.00000
+ 132 -33.41584 1.00000 -33.41584 1.00000
+ 133 -33.41430 1.00000 -33.41430 1.00000
+ 134 -33.40885 1.00000 -33.40885 1.00000
+ 135 -33.40555 1.00000 -33.40555 1.00000
+ 136 -33.40356 1.00000 -33.40356 1.00000
+ 137 -33.40186 1.00000 -33.40186 1.00000
+ 138 -33.40177 1.00000 -33.40177 1.00000
+ 139 -33.39849 1.00000 -33.39849 1.00000
+ 140 -33.39731 1.00000 -33.39731 1.00000
+ 141 -33.39495 1.00000 -33.39495 1.00000
+ 142 -33.35782 1.00000 -33.35782 1.00000
+ 143 -33.35621 1.00000 -33.35621 1.00000
+ 144 -33.35579 1.00000 -33.35579 1.00000
+ 145 -33.35509 1.00000 -33.35509 1.00000
+ 146 -33.35487 1.00000 -33.35487 1.00000
+ 147 -33.35319 1.00000 -33.35319 1.00000
+ 148 -33.35138 1.00000 -33.35138 1.00000
+ 149 -33.35097 1.00000 -33.35097 1.00000
+ 150 -33.35016 1.00000 -33.35016 1.00000
+ 151 -33.34980 1.00000 -33.34980 1.00000
+ 152 -33.34966 1.00000 -33.34966 1.00000
+ 153 -33.34844 1.00000 -33.34844 1.00000
+ 154 -33.34225 1.00000 -33.34225 1.00000
+ 155 -33.34189 1.00000 -33.34189 1.00000
+ 156 -33.34078 1.00000 -33.34078 1.00000
+ 157 -33.34032 1.00000 -33.34032 1.00000
+ 158 -33.33938 1.00000 -33.33938 1.00000
+ 159 -33.33854 1.00000 -33.33854 1.00000
+ 160 -33.33788 1.00000 -33.33788 1.00000
+ 161 -33.33762 1.00000 -33.33762 1.00000
+ 162 -33.33605 1.00000 -33.33605 1.00000
+ 163 -33.33523 1.00000 -33.33523 1.00000
+ 164 -33.33483 1.00000 -33.33483 1.00000
+ 165 -33.33428 1.00000 -33.33428 1.00000
+ 166 -33.30911 1.00000 -33.30911 1.00000
+ 167 -33.30828 1.00000 -33.30828 1.00000
+ 168 -33.30797 1.00000 -33.30797 1.00000
+ 169 -33.30791 1.00000 -33.30791 1.00000
+ 170 -33.30763 1.00000 -33.30763 1.00000
+ 171 -33.30707 1.00000 -33.30707 1.00000
+ 172 -33.29607 1.00000 -33.29607 1.00000
+ 173 -33.29403 1.00000 -33.29403 1.00000
+ 174 -33.29381 1.00000 -33.29381 1.00000
+ 175 -33.29342 1.00000 -33.29342 1.00000
+ 176 -33.29337 1.00000 -33.29337 1.00000
+ 177 -33.29297 1.00000 -33.29297 1.00000
+ 178 -33.19642 1.00000 -33.19642 1.00000
+ 179 -33.19510 1.00000 -33.19510 1.00000
+ 180 -33.19484 1.00000 -33.19484 1.00000
+ 181 -33.19440 1.00000 -33.19440 1.00000
+ 182 -33.19092 1.00000 -33.19092 1.00000
+ 183 -33.19058 1.00000 -33.19058 1.00000
+ 184 -33.18747 1.00000 -33.18747 1.00000
+ 185 -33.18687 1.00000 -33.18687 1.00000
+ 186 -33.18638 1.00000 -33.18638 1.00000
+ 187 -33.18626 1.00000 -33.18626 1.00000
+ 188 -33.18413 1.00000 -33.18413 1.00000
+ 189 -33.18336 1.00000 -33.18336 1.00000
+ 190 -33.17685 1.00000 -33.17685 1.00000
+ 191 -33.17584 1.00000 -33.17584 1.00000
+ 192 -33.17571 1.00000 -33.17571 1.00000
+ 193 -33.17515 1.00000 -33.17515 1.00000
+ 194 -33.16532 1.00000 -33.16532 1.00000
+ 195 -33.16524 1.00000 -33.16524 1.00000
+ 196 -14.35093 1.00000 -14.35093 1.00000
+ 197 -13.93139 1.00000 -13.93139 1.00000
+ 198 -13.86687 1.00000 -13.86687 1.00000
+ 199 -13.86542 1.00000 -13.86542 1.00000
+ 200 -13.84880 1.00000 -13.84880 1.00000
+ 201 -13.83985 1.00000 -13.83985 1.00000
+ 202 -13.81903 1.00000 -13.81903 1.00000
+ 203 -13.74639 1.00000 -13.74639 1.00000
+ 204 -13.73630 1.00000 -13.73630 1.00000
+ 205 -13.71479 1.00000 -13.71479 1.00000
+ 206 -13.68831 1.00000 -13.68831 1.00000
+ 207 -13.66708 1.00000 -13.66708 1.00000
+ 208 -13.59057 1.00000 -13.59057 1.00000
+ 209 -13.57455 1.00000 -13.57455 1.00000
+ 210 -13.53219 1.00000 -13.53219 1.00000
+ 211 -13.52261 1.00000 -13.52261 1.00000
+ 212 -13.49218 1.00000 -13.49218 1.00000
+ 213 -13.44825 1.00000 -13.44825 1.00000
+ 214 -13.39698 1.00000 -13.39698 1.00000
+ 215 -13.36709 1.00000 -13.36709 1.00000
+ 216 -13.35466 1.00000 -13.35466 1.00000
+ 217 -13.34770 1.00000 -13.34770 1.00000
+ 218 -13.33978 1.00000 -13.33978 1.00000
+ 219 -13.32293 1.00000 -13.32293 1.00000
+ 220 -13.30073 1.00000 -13.30073 1.00000
+ 221 -13.30011 1.00000 -13.30011 1.00000
+ 222 -13.28091 1.00000 -13.28091 1.00000
+ 223 -13.27067 1.00000 -13.27067 1.00000
+ 224 -13.23426 1.00000 -13.23426 1.00000
+ 225 -13.21337 1.00000 -13.21337 1.00000
+ 226 -13.21179 1.00000 -13.21179 1.00000
+ 227 -13.20435 1.00000 -13.20435 1.00000
+ 228 -13.19255 1.00000 -13.19255 1.00000
+ 229 -13.18709 1.00000 -13.18709 1.00000
+ 230 -13.18056 1.00000 -13.18056 1.00000
+ 231 -13.17707 1.00000 -13.17707 1.00000
+ 232 -13.15097 1.00000 -13.15097 1.00000
+ 233 -13.14429 1.00000 -13.14429 1.00000
+ 234 -13.12559 1.00000 -13.12559 1.00000
+ 235 -13.11678 1.00000 -13.11678 1.00000
+ 236 -13.10731 1.00000 -13.10731 1.00000
+ 237 -13.10208 1.00000 -13.10208 1.00000
+ 238 -13.10168 1.00000 -13.10168 1.00000
+ 239 -13.06588 1.00000 -13.06588 1.00000
+ 240 -13.04175 1.00000 -13.04175 1.00000
+ 241 -13.03220 1.00000 -13.03220 1.00000
+ 242 -12.98529 1.00000 -12.98529 1.00000
+ 243 0.43967 1.00000 0.43967 1.00000
+ 244 0.44974 1.00000 0.44974 1.00000
+ 245 0.46399 1.00000 0.46399 1.00000
+ 246 0.53757 1.00000 0.53757 1.00000
+ 247 0.94174 1.00000 0.94174 1.00000
+ 248 0.94210 1.00000 0.94210 1.00000
+ 249 0.95063 1.00000 0.95063 1.00000
+ 250 0.95848 1.00000 0.95848 1.00000
+ 251 1.24526 1.00000 1.24526 1.00000
+ 252 1.28039 1.00000 1.28039 1.00000
+ 253 1.37708 1.00000 1.37708 1.00000
+ 254 1.41176 1.00000 1.41176 1.00000
+ 255 1.43637 1.00000 1.43637 1.00000
+ 256 1.47592 1.00000 1.47592 1.00000
+ 257 1.50090 1.00000 1.50090 1.00000
+ 258 1.51675 1.00000 1.51675 1.00000
+ 259 1.55471 1.00000 1.55471 1.00000
+ 260 1.57812 1.00000 1.57812 1.00000
+ 261 1.59623 1.00000 1.59623 1.00000
+ 262 1.61804 1.00000 1.61804 1.00000
+ 263 1.62773 1.00000 1.62773 1.00000
+ 264 1.65549 1.00000 1.65549 1.00000
+ 265 1.66114 1.00000 1.66114 1.00000
+ 266 1.66356 1.00000 1.66356 1.00000
+ 267 1.66429 1.00000 1.66429 1.00000
+ 268 1.70694 1.00000 1.70694 1.00000
+ 269 1.75462 1.00000 1.75462 1.00000
+ 270 1.78619 1.00000 1.78619 1.00000
+ 271 1.81652 1.00000 1.81652 1.00000
+ 272 1.83657 1.00000 1.83657 1.00000
+ 273 1.85349 1.00000 1.85349 1.00000
+ 274 1.88700 1.00000 1.88700 1.00000
+ 275 1.89673 1.00000 1.89673 1.00000
+ 276 2.00879 1.00000 2.00879 1.00000
+ 277 2.09887 1.00000 2.09887 1.00000
+ 278 2.09897 1.00000 2.09897 1.00000
+ 279 2.15494 1.00000 2.15494 1.00000
+ 280 2.19035 1.00000 2.19035 1.00000
+ 281 2.19793 1.00000 2.19793 1.00000
+ 282 2.26621 1.00000 2.26621 1.00000
+ 283 2.29401 1.00000 2.29401 1.00000
+ 284 2.40330 1.00000 2.40330 1.00000
+ 285 2.43550 1.00000 2.43550 1.00000
+ 286 2.50666 1.00000 2.50666 1.00000
+ 287 2.52201 1.00000 2.52201 1.00000
+ 288 2.54225 1.00000 2.54225 1.00000
+ 289 2.57039 1.00000 2.57039 1.00000
+ 290 2.57063 1.00000 2.57063 1.00000
+ 291 2.59394 1.00000 2.59394 1.00000
+ 292 2.65940 1.00000 2.65940 1.00000
+ 293 2.71932 1.00000 2.71932 1.00000
+ 294 2.74215 1.00000 2.74215 1.00000
+ 295 2.80032 1.00000 2.80032 1.00000
+ 296 2.84327 1.00000 2.84327 1.00000
+ 297 2.87580 1.00000 2.87580 1.00000
+ 298 2.90763 1.00000 2.90763 1.00000
+ 299 3.00964 1.00000 3.00964 1.00000
+ 300 3.04460 1.00000 3.04460 1.00000
+ 301 3.04959 1.00000 3.04959 1.00000
+ 302 3.18007 1.00000 3.18007 1.00000
+ 303 3.25174 1.00000 3.25174 1.00000
+ 304 3.27080 1.00000 3.27080 1.00000
+ 305 3.38145 1.00000 3.38145 1.00000
+ 306 3.40593 1.00000 3.40593 1.00000
+ 307 3.44773 1.00000 3.44773 1.00000
+ 308 3.44775 1.00000 3.44775 1.00000
+ 309 3.51388 1.00000 3.51388 1.00000
+ 310 3.62228 1.00000 3.62228 1.00000
+ 311 3.64317 1.00000 3.64317 1.00000
+ 312 3.66392 1.00000 3.66392 1.00000
+ 313 3.74302 1.00000 3.74302 1.00000
+ 314 4.00964 1.00000 4.00964 1.00000
+ 315 4.04406 1.00000 4.04406 1.00000
+ 316 4.07099 1.00000 4.07099 1.00000
+ 317 4.12407 1.00000 4.12407 1.00000
+ 318 4.12772 1.00000 4.12772 1.00000
+ 319 4.13177 1.00000 4.13177 1.00000
+ 320 4.15050 1.00000 4.15050 1.00000
+ 321 4.15298 1.00000 4.15298 1.00000
+ 322 4.19269 1.00000 4.19269 1.00000
+ 323 4.19297 1.00000 4.19297 1.00000
+ 324 4.23718 1.00000 4.23718 1.00000
+ 325 4.24545 1.00000 4.24545 1.00000
+ 326 4.24620 1.00000 4.24620 1.00000
+ 327 4.26403 1.00000 4.26403 1.00000
+ 328 4.31934 1.00000 4.31934 1.00000
+ 329 4.35656 1.00000 4.35656 1.00000
+ 330 4.36521 1.00000 4.36521 1.00000
+ 331 4.37178 1.00000 4.37178 1.00000
+ 332 4.38612 1.00000 4.38612 1.00000
+ 333 4.39339 1.00000 4.39339 1.00000
+ 334 4.40817 1.00000 4.40817 1.00000
+ 335 4.41562 1.00000 4.41562 1.00000
+ 336 4.42308 1.00000 4.42308 1.00000
+ 337 4.45811 1.00000 4.45811 1.00000
+ 338 4.46716 1.00000 4.46716 1.00000
+ 339 4.47361 1.00000 4.47361 1.00000
+ 340 4.48711 1.00000 4.48711 1.00000
+ 341 4.50032 1.00000 4.50032 1.00000
+ 342 4.51447 1.00000 4.51447 1.00000
+ 343 4.53298 1.00000 4.53298 1.00000
+ 344 4.54745 1.00000 4.54745 1.00000
+ 345 4.55352 1.00000 4.55352 1.00000
+ 346 4.58147 1.00000 4.58147 1.00000
+ 347 4.58750 1.00000 4.58750 1.00000
+ 348 4.64064 1.00000 4.64064 1.00000
+ 349 4.64440 1.00000 4.64440 1.00000
+ 350 4.65821 1.00000 4.65821 1.00000
+ 351 4.67713 1.00000 4.67713 1.00000
+ 352 4.69670 1.00000 4.69670 1.00000
+ 353 4.72839 1.00000 4.72839 1.00000
+ 354 4.74657 1.00000 4.74657 1.00000
+ 355 4.76319 1.00000 4.76319 1.00000
+ 356 4.76522 1.00000 4.76522 1.00000
+ 357 4.77180 1.00000 4.77180 1.00000
+ 358 4.77934 1.00000 4.77934 1.00000
+ 359 4.80561 1.00000 4.80561 1.00000
+ 360 4.83103 1.00000 4.83103 1.00000
+ 361 4.85574 1.00000 4.85574 1.00000
+ 362 4.86207 1.00000 4.86207 1.00000
+ 363 4.91858 1.00000 4.91858 1.00000
+ 364 4.98550 1.00000 4.98550 1.00000
+ 365 4.99586 1.00000 4.99586 1.00000
+ 366 4.99828 1.00000 4.99828 1.00000
+ 367 5.01135 1.00000 5.01135 1.00000
+ 368 5.02270 1.00000 5.02270 1.00000
+ 369 5.02534 1.00000 5.02534 1.00000
+ 370 5.06384 1.00000 5.06384 1.00000
+ 371 5.08947 1.00000 5.08947 1.00000
+ 372 5.11388 1.00000 5.11388 1.00000
+ 373 5.19603 1.00000 5.19603 1.00000
+ 374 5.19695 1.00000 5.19695 1.00000
+ 375 5.23079 1.00000 5.23079 1.00000
+ 376 5.25496 1.00000 5.25496 1.00000
+ 377 5.30302 1.00000 5.30302 1.00000
+ 378 5.30523 1.00000 5.30523 1.00000
+ 379 5.33823 1.00000 5.33823 1.00000
+ 380 5.43988 1.00000 5.43988 1.00000
+ 381 5.44439 1.00000 5.44439 1.00000
+ 382 5.46030 1.00000 5.46030 1.00000
+ 383 5.46892 1.00000 5.46892 1.00000
+ 384 6.96012 0.99999 6.96012 0.99999
+ 385 9.38946 0.00001 9.38946 0.00001
+ 386 10.14884 0.00000 10.14884 0.00000
+ 387 10.51443 0.00000 10.51443 0.00000
+ 388 10.79960 0.00000 10.79960 0.00000
+ 389 11.80157 0.00000 11.80157 0.00000
+ 390 12.05393 0.00000 12.05393 0.00000
+ 391 12.28650 0.00000 12.28650 0.00000
+ 392 12.43772 0.00000 12.43772 0.00000
+ 393 12.44782 0.00000 12.44782 0.00000
+ 394 12.53620 0.00000 12.53620 0.00000
+ 395 12.63020 0.00000 12.63020 0.00000
+ 396 12.66644 0.00000 12.66644 0.00000
+ 397 12.67426 0.00000 12.67426 0.00000
+ 398 12.84209 0.00000 12.84209 0.00000
+ 399 13.01284 0.00000 13.01284 0.00000
+ 400 13.10964 0.00000 13.10964 0.00000
+ 401 13.25050 0.00000 13.25050 0.00000
+ 402 13.26949 0.00000 13.26949 0.00000
+ 403 13.53003 0.00000 13.53003 0.00000
+ 404 13.70901 0.00000 13.70901 0.00000
+ 405 13.75705 0.00000 13.75705 0.00000
+ 406 13.93816 0.00000 13.93816 0.00000
+ 407 14.00949 0.00000 14.00949 0.00000
+ 408 14.05358 0.00000 14.05358 0.00000
+ 409 14.08481 0.00000 14.08481 0.00000
+ 410 14.12302 0.00000 14.12302 0.00000
+ 411 14.14989 0.00000 14.14989 0.00000
+ 412 14.19992 0.00000 14.19992 0.00000
+ 413 14.39685 0.00000 14.39685 0.00000
+ 414 14.45401 0.00000 14.45401 0.00000
+ 415 14.54441 0.00000 14.54441 0.00000
+ 416 14.69735 0.00000 14.69735 0.00000
+ 417 14.74958 0.00000 14.74958 0.00000
+ 418 14.83151 0.00000 14.83151 0.00000
+ 419 14.86974 0.00000 14.86974 0.00000
+ 420 14.93223 0.00000 14.93223 0.00000
+ 421 14.99440 0.00000 14.99440 0.00000
+ 422 15.00140 0.00000 15.00140 0.00000
+ 423 15.10990 0.00000 15.10990 0.00000
+ 424 15.27292 0.00000 15.27292 0.00000
+ 425 15.28528 0.00000 15.28528 0.00000
+ 426 15.36224 0.00000 15.36224 0.00000
+ 427 15.50399 0.00000 15.50399 0.00000
+ 428 15.50674 0.00000 15.50674 0.00000
+ 429 15.50769 0.00000 15.50769 0.00000
+ 430 15.54381 0.00000 15.54381 0.00000
+ 431 15.58437 0.00000 15.58437 0.00000
+ 432 15.68351 0.00000 15.68351 0.00000
+ 433 15.68364 0.00000 15.68364 0.00000
+ 434 15.73384 0.00000 15.73384 0.00000
+ 435 15.86757 0.00000 15.86757 0.00000
+ 436 15.87235 0.00000 15.87235 0.00000
+ 437 15.97239 0.00000 15.97239 0.00000
+ 438 16.26854 0.00000 16.26854 0.00000
+ 439 16.30945 0.00000 16.30945 0.00000
+ 440 16.36064 0.00000 16.36064 0.00000
+ 441 16.38708 0.00000 16.38708 0.00000
+ 442 16.40877 0.00000 16.40877 0.00000
+ 443 16.45672 0.00000 16.45672 0.00000
+ 444 16.47435 0.00000 16.47435 0.00000
+ 445 16.47973 0.00000 16.47973 0.00000
+ 446 16.55729 0.00000 16.55729 0.00000
+ 447 16.59837 0.00000 16.59837 0.00000
+ 448 16.69451 0.00000 16.69451 0.00000
+ 449 16.71006 0.00000 16.71006 0.00000
+ 450 16.71980 0.00000 16.71980 0.00000
+ 451 16.75307 0.00000 16.75307 0.00000
+ 452 16.86323 0.00000 16.86323 0.00000
+ 453 16.94944 0.00000 16.94944 0.00000
+ 454 16.97878 0.00000 16.97878 0.00000
+ 455 16.99052 0.00000 16.99052 0.00000
+ 456 17.12378 0.00000 17.12378 0.00000
+ 457 17.12478 0.00000 17.12478 0.00000
+ 458 17.15252 0.00000 17.15252 0.00000
+ 459 17.18478 0.00000 17.18478 0.00000
+ 460 17.19783 0.00000 17.19783 0.00000
+ 461 17.22364 0.00000 17.22364 0.00000
+ 462 17.25865 0.00000 17.25865 0.00000
+ 463 17.33272 0.00000 17.33272 0.00000
+ 464 17.36403 0.00000 17.36403 0.00000
+ 465 17.50966 0.00000 17.51049 0.00000
+
+Fermi level: 8.17476
+
+Gap: 2.429 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02004 -0.01277 0.02897
+ 1 Mg 0.00261 0.01039 0.02301
+ 2 Mg 0.00369 0.00016 -0.01896
+ 3 Mg 0.00506 -0.00989 0.00625
+ 4 Mg -0.00261 -0.01039 -0.02301
+ 5 Mg -0.03033 -0.01273 -0.00075
+ 6 Mg -0.02005 0.01277 -0.02898
+ 7 Mg 0.02150 -0.00095 -0.00389
+ 8 Mg -0.01777 0.00459 0.02730
+ 9 Mg -0.00505 0.00989 -0.00625
+ 10 Mg 0.02025 0.02103 0.01753
+ 11 Mg -0.00369 -0.00016 0.01896
+ 12 Mg 0.01069 0.00835 -0.03453
+ 13 Mg 0.00095 -0.01744 -0.02923
+ 14 Mg 0.01115 -0.02690 0.01196
+ 15 Mg 0.00015 -0.01268 -0.02282
+ 16 Mg 0.01373 0.00690 -0.01555
+ 17 Mg -0.01721 0.01325 -0.03054
+ 18 Mg -0.00554 0.02515 -0.00233
+ 19 Mg 0.01576 0.01537 0.01404
+ 20 Mg -0.00749 0.02541 -0.00578
+ 21 Mg 0.01252 0.01675 0.00769
+ 22 Mg 0.03606 -0.00045 0.00873
+ 23 Mg 0.01758 0.00344 0.00721
+ 24 Mg -0.00645 0.02106 -0.00524
+ 25 Mg 0.00413 -0.01393 -0.01688
+ 26 Mg -0.01511 -0.01250 -0.01611
+ 27 Mg -0.01576 -0.01537 -0.01404
+ 28 Mg 0.00554 -0.02516 0.00233
+ 29 Mg -0.01373 -0.00690 0.01556
+ 30 Mg -0.00015 0.01268 0.02282
+ 31 Mg -0.01115 0.02690 -0.01197
+ 32 Mg -0.00516 0.00987 -0.00620
+ 33 Mg -0.00414 0.01394 0.01689
+ 34 Mg 0.00646 -0.02105 0.00525
+ 35 Mg -0.03606 0.00045 -0.00873
+ 36 Mg -0.01251 -0.01675 -0.00769
+ 37 Mg 0.00749 -0.02542 0.00578
+ 38 Mg 0.01777 -0.00460 -0.02730
+ 39 Mg -0.02149 0.00094 0.00389
+ 40 Mg 0.01511 0.01250 0.01611
+ 41 Mg 0.03033 0.01272 0.00075
+ 42 Mg -0.00095 0.01745 0.02923
+ 43 Mg -0.01069 -0.00835 0.03454
+ 44 Mg 0.00516 -0.00987 0.00620
+ 45 Mg -0.02025 -0.02103 -0.01752
+ 46 Mg 0.01721 -0.01325 0.03054
+ 47 Mg -0.01759 -0.00344 -0.00721
+ 48 Mg 0.00000 0.00001 0.00000
+ 49 O -0.02311 0.00571 -0.00434
+ 50 O 0.02336 0.00065 -0.00458
+ 51 O 0.00139 -0.03524 0.01242
+ 52 O -0.03991 0.01721 0.00236
+ 53 O -0.02354 -0.00398 0.01300
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O -0.01899 0.01063 -0.01638
+ 56 O 0.03990 -0.01721 -0.00236
+ 57 O 0.02256 -0.01659 -0.01150
+ 58 O -0.03511 -0.00594 0.01939
+ 59 O -0.00000 -0.00001 0.00000
+ 60 O 0.00675 -0.01270 0.02313
+ 61 O -0.02336 -0.00066 0.00459
+ 62 O 0.01659 0.02321 -0.01011
+ 63 O 0.00000 0.00002 0.00001
+ 64 O 0.02311 -0.00571 0.00434
+ 65 O 0.04153 0.00703 -0.02292
+ 66 O -0.00676 0.01269 -0.02313
+ 67 O -0.01383 -0.02839 -0.03375
+ 68 O 0.00842 -0.02757 0.00024
+ 69 O -0.00140 0.03524 -0.01241
+ 70 O -0.00932 -0.00157 0.00514
+ 71 O 0.01900 -0.01063 0.01637
+ 72 O -0.00718 -0.01580 -0.01785
+ 73 O -0.00297 0.02850 -0.00324
+ 74 O 0.02355 0.00398 -0.01300
+ 75 O -0.00651 -0.01072 0.02070
+ 76 O 0.00000 -0.00001 -0.00000
+ 77 O -0.01754 -0.02692 0.02935
+ 78 O 0.00298 -0.02849 0.00324
+ 79 O 0.00718 0.01577 0.01784
+ 80 O 0.03512 0.00594 -0.01938
+ 81 O -0.01851 0.03235 -0.00296
+ 82 O 0.00000 -0.00001 0.00001
+ 83 O 0.01565 0.00593 -0.01695
+ 84 O -0.00843 0.02758 -0.00023
+ 85 O 0.01383 0.02840 0.03375
+ 86 O -0.00000 0.00000 0.00000
+ 87 O -0.04153 -0.00701 0.02293
+ 88 O -0.01564 -0.00594 0.01695
+ 89 O -0.01660 -0.02321 0.01011
+ 90 O 0.00000 -0.00001 -0.00000
+ 91 O 0.00931 0.00158 -0.00514
+ 92 O 0.01755 0.02692 -0.02935
+ 93 O -0.02256 0.01659 0.01150
+ 94 O 0.00652 0.01071 -0.02070
+ 95 O 0.01852 -0.03235 0.00296
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 11.576 11.423 0.9% |
+ Symmetrize density: 0.153 0.153 0.0% |
+Forces: 76.194 76.194 5.7% |-|
+Hamiltonian: 25.813 0.043 0.0% |
+ Atomic: 14.093 0.486 0.0% |
+ XC Correction: 13.607 13.607 1.0% |
+ Calculate atomic Hamiltonians: 9.293 9.293 0.7% |
+ Communicate: 0.003 0.003 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.011 0.011 0.0% |
+ XC 3D grid: 2.371 2.371 0.2% |
+LCAO initialization: 11.297 0.057 0.0% |
+ LCAO eigensolver: 1.422 0.002 0.0% |
+ Calculate projections: 0.015 0.015 0.0% |
+ DenseAtomicCorrection: 0.011 0.011 0.0% |
+ Distribute overlap matrix: 0.038 0.038 0.0% |
+ Orbital Layouts: 0.187 0.187 0.0% |
+ Potential matrix: 1.169 1.169 0.1% |
+ LCAO to grid: 9.236 9.236 0.7% |
+ Set positions (LCAO WFS): 0.581 0.087 0.0% |
+ Basic WFS set positions: 0.004 0.004 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.214 0.214 0.0% |
+ ST tci: 0.122 0.122 0.0% |
+ mktci: 0.153 0.153 0.0% |
+PWDescriptor: 0.364 0.364 0.0% |
+Redistribute: 0.105 0.105 0.0% |
+SCF-cycle: 1176.951 0.447 0.0% |
+ Davidson: 852.392 182.683 13.8% |-----|
+ Apply H: 36.808 35.854 2.7% ||
+ HMM T: 0.954 0.954 0.1% |
+ Subspace diag: 109.158 0.100 0.0% |
+ calc_h_matrix: 56.309 20.200 1.5% ||
+ Apply H: 36.109 35.150 2.7% ||
+ HMM T: 0.958 0.958 0.1% |
+ diagonalize: 27.348 27.348 2.1% ||
+ rotate_psi: 25.401 25.401 1.9% ||
+ calc. matrices: 189.320 116.558 8.8% |---|
+ Apply H: 72.762 70.893 5.3% |-|
+ HMM T: 1.869 1.869 0.1% |
+ diagonalize: 279.822 279.822 21.1% |-------|
+ rotate_psi: 54.601 54.601 4.1% |-|
+ Density: 107.154 0.006 0.0% |
+ Atomic density matrices: 2.296 2.296 0.2% |
+ Mix: 80.307 80.307 6.1% |-|
+ Multipole moments: 0.114 0.114 0.0% |
+ Pseudo density: 24.431 23.082 1.7% ||
+ Symmetrize density: 1.349 1.349 0.1% |
+ Hamiltonian: 209.813 0.384 0.0% |
+ Atomic: 116.426 2.169 0.2% |
+ XC Correction: 114.256 114.256 8.6% |--|
+ Calculate atomic Hamiltonians: 73.888 73.888 5.6% |-|
+ Communicate: 0.027 0.027 0.0% |
+ Poisson: 0.101 0.101 0.0% |
+ XC 3D grid: 18.988 18.988 1.4% ||
+ Orthonormalize: 7.145 0.017 0.0% |
+ calc_s_matrix: 1.235 1.235 0.1% |
+ inverse-cholesky: 0.424 0.424 0.0% |
+ projections: 3.946 3.946 0.3% |
+ rotate_psi_s: 1.523 1.523 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 23.911 23.911 1.8% ||
+-------------------------------------------------------------------
+Total: 1326.211 100.0%
+
+Memory usage: 542.31 MiB
+Date: Thu Jun 18 18:42:29 2026
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relax.py b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relax.py
new file mode 100644
index 000000000..e5f6f5114
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=250),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=2,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relax.traj b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relax.traj
new file mode 100644
index 000000000..1646d6e3c
Binary files /dev/null and b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relaxed.gpw.gz
new file mode 100644
index 000000000..c5caf02ba
Binary files /dev/null and b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/structure.cif b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/structure.cif
new file mode 100644
index 000000000..48de68fdb
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2/structure.cif
@@ -0,0 +1,122 @@
+# generated using pymatgen
+data_Mg49O47
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.31235182
+_cell_length_b 10.31235182
+_cell_length_c 10.31235182
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg49O47
+_chemical_formula_sum 'Mg49 O47'
+_cell_volume 895.42153200
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.00000000 0.00000000 0.00000000 1.0
+ Mg Mg32 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg33 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg34 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg35 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg36 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg37 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg38 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg39 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg40 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg41 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg42 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg43 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg44 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg45 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg46 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg47 1 0.91666667 0.75000000 0.08333333 1.0
+ Mg Mg48 1 0.37500000 0.62500000 0.37500000 1.0
+ O O49 1 0.70833333 0.12500000 0.54166667 1.0
+ O O50 1 0.79166667 0.87500000 0.45833333 1.0
+ O O51 1 0.70833333 0.62500000 0.54166667 1.0
+ O O52 1 0.79166667 0.37500000 0.45833333 1.0
+ O O53 1 0.20833333 0.12500000 0.54166667 1.0
+ O O54 1 0.87500000 0.12500000 0.37500000 1.0
+ O O55 1 0.29166667 0.87500000 0.45833333 1.0
+ O O56 1 0.95833333 0.87500000 0.29166667 1.0
+ O O57 1 0.62500000 0.87500000 0.12500000 1.0
+ O O58 1 0.20833333 0.62500000 0.54166667 1.0
+ O O59 1 0.87500000 0.62500000 0.37500000 1.0
+ O O60 1 0.29166667 0.37500000 0.45833333 1.0
+ O O61 1 0.95833333 0.37500000 0.29166667 1.0
+ O O62 1 0.62500000 0.37500000 0.12500000 1.0
+ O O63 1 0.37500000 0.12500000 0.37500000 1.0
+ O O64 1 0.04166667 0.12500000 0.20833333 1.0
+ O O65 1 0.70833333 0.12500000 0.04166667 1.0
+ O O66 1 0.45833333 0.87500000 0.29166667 1.0
+ O O67 1 0.12500000 0.87500000 0.12500000 1.0
+ O O68 1 0.79166667 0.87500000 0.95833333 1.0
+ O O69 1 0.04166667 0.62500000 0.20833333 1.0
+ O O70 1 0.70833333 0.62500000 0.04166667 1.0
+ O O71 1 0.45833333 0.37500000 0.29166667 1.0
+ O O72 1 0.12500000 0.37500000 0.12500000 1.0
+ O O73 1 0.79166667 0.37500000 0.95833333 1.0
+ O O74 1 0.54166667 0.12500000 0.20833333 1.0
+ O O75 1 0.20833333 0.12500000 0.04166667 1.0
+ O O76 1 0.87500000 0.12500000 0.87500000 1.0
+ O O77 1 0.29166667 0.87500000 0.95833333 1.0
+ O O78 1 0.95833333 0.87500000 0.79166667 1.0
+ O O79 1 0.62500000 0.87500000 0.62500000 1.0
+ O O80 1 0.54166667 0.62500000 0.20833333 1.0
+ O O81 1 0.20833333 0.62500000 0.04166667 1.0
+ O O82 1 0.87500000 0.62500000 0.87500000 1.0
+ O O83 1 0.29166667 0.37500000 0.95833333 1.0
+ O O84 1 0.95833333 0.37500000 0.79166667 1.0
+ O O85 1 0.62500000 0.37500000 0.62500000 1.0
+ O O86 1 0.37500000 0.12500000 0.87500000 1.0
+ O O87 1 0.04166667 0.12500000 0.70833333 1.0
+ O O88 1 0.45833333 0.87500000 0.79166667 1.0
+ O O89 1 0.12500000 0.87500000 0.62500000 1.0
+ O O90 1 0.37500000 0.62500000 0.87500000 1.0
+ O O91 1 0.04166667 0.62500000 0.70833333 1.0
+ O O92 1 0.45833333 0.37500000 0.79166667 1.0
+ O O93 1 0.12500000 0.37500000 0.62500000 1.0
+ O O94 1 0.54166667 0.12500000 0.70833333 1.0
+ O O95 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/gpaw_output.txt b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/gpaw_output.txt
new file mode 100644
index 000000000..bf87b4b16
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/gpaw_output.txt
@@ -0,0 +1,21381 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Thu Jun 18 19:04:07 2026
+Arch: x86_64
+Pid: 128358
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 4
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 250.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -362952.657698 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 0 1)
+ ( 0 1 0) ( 0 1 0)
+ ( 0 0 1) ( 1 0 0)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 250.000 eV
+ Number of coefficients: 8021 (reduced to 4011)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 40*40*40 grid
+ Fine grid: 80*80*80 grid
+ Total Charge: 4.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 80*80*80 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 4.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 176.48 MiB
+ Calculator: 35.64 MiB
+ Density: 4.32 MiB
+ Arrays: 2.14 MiB
+ Localized functions: 1.33 MiB
+ Mixer: 0.85 MiB
+ Hamiltonian: 1.62 MiB
+ Arrays: 1.59 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 29.69 MiB
+ Arrays psit_nG: 7.12 MiB
+ Eigensolver: 20.11 MiB
+ Projections: 1.11 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.28 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 96
+Number of atomic orbitals: 580
+Number of bands in calculation: 465
+Number of valence electrons: 768
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 465 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296813 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156176 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437451 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859363 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718725 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718725 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859363 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437451 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.859363 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718725 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.156176 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296813 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.859363 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015539 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437451 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859363 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156176 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578088 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.156176 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.000000 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296813 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.718725 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015539 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437451 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734264 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156176 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.578088 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874901 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593627 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.734264 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296813 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.296813 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.437451 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.156176 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.859363 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.859363 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.874901 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.296813 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.718725 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000000 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.734264 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156176 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.859363 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874901 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.718725 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859363 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718725 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.718725 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015539 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.578088 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.000000 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.296813 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.718725 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437451 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.296813 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718725 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.437451 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859363 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156176 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437451 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.859363 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.437451 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296813 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.000000 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.718725 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859363 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:04:25 28.332962 +0.0000
+iter: 2 19:04:29 31.392234 -1.48 -1.08 -0.0000
+iter: 3 19:04:34 45.780694 -1.32 -1.11 -0.0000
+iter: 4 19:04:38 48.868881 -2.32 -1.42 -0.0000
+iter: 5 19:04:42 52.614905 -2.57 -1.56 -0.0000
+iter: 6 19:04:47 54.504326 -2.30 -1.95 -0.0000
+iter: 7 19:04:51 55.308277 -2.43 -2.21 -0.0000
+iter: 8 19:04:56 55.399764 -3.29 -2.33 -0.0000
+iter: 9 19:05:00 55.444602c -3.22 -2.37 +0.0000
+iter: 10 19:05:05 55.473815c -4.16 -2.67 +0.0000
+iter: 11 19:05:09 55.472810c -4.12 -2.78 +0.0000
+iter: 12 19:05:14 55.473057c -4.98 -2.96 +0.0000
+iter: 13 19:05:18 55.479526c -4.98 -3.04 +0.0000
+iter: 14 19:05:23 55.480163c -5.31 -3.16 +0.0000
+iter: 15 19:05:27 55.480859c -5.38 -3.32 +0.0000
+iter: 16 19:05:32 55.481052c -6.20 -3.69 +0.0000
+iter: 17 19:05:37 55.481295c -6.58 -3.71 +0.0000
+iter: 18 19:05:41 55.481193c -6.42 -3.76 +0.0000
+iter: 19 19:05:46 55.481074c -7.16 -3.90 +0.0000
+iter: 20 19:05:50 55.481055c -7.45c -3.95 -0.0000
+iter: 21 19:05:54 55.481092c -7.42c -4.08c -0.0000
+
+Converged after 21 iterations.
+
+Dipole moment: (-0.288431, 0.612622, -0.334893) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1310.613948
+Potential: +1819.265915
+External: +0.000000
+XC: -464.641766
+Entropy (-ST): -0.624607
+Local: +11.783195
+SIC: +0.000000
+--------------------------
+Free energy: +55.168789
+Extrapolated: +55.481092
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.82383 1.00000 -71.82383 1.00000
+ 1 -67.92548 1.00000 -67.92548 1.00000
+ 2 -67.92511 1.00000 -67.92511 1.00000
+ 3 -67.92466 1.00000 -67.92466 1.00000
+ 4 -67.92388 1.00000 -67.92388 1.00000
+ 5 -67.92098 1.00000 -67.92098 1.00000
+ 6 -67.91988 1.00000 -67.91988 1.00000
+ 7 -66.71011 1.00000 -66.71011 1.00000
+ 8 -66.70949 1.00000 -66.70949 1.00000
+ 9 -66.70899 1.00000 -66.70899 1.00000
+ 10 -66.70898 1.00000 -66.70898 1.00000
+ 11 -66.70804 1.00000 -66.70804 1.00000
+ 12 -66.70788 1.00000 -66.70788 1.00000
+ 13 -66.68575 1.00000 -66.68575 1.00000
+ 14 -66.68549 1.00000 -66.68549 1.00000
+ 15 -66.55453 1.00000 -66.55453 1.00000
+ 16 -66.55324 1.00000 -66.55324 1.00000
+ 17 -66.55296 1.00000 -66.55296 1.00000
+ 18 -66.55232 1.00000 -66.55232 1.00000
+ 19 -66.55219 1.00000 -66.55219 1.00000
+ 20 -66.55194 1.00000 -66.55194 1.00000
+ 21 -66.55191 1.00000 -66.55191 1.00000
+ 22 -66.55112 1.00000 -66.55112 1.00000
+ 23 -66.54532 1.00000 -66.54532 1.00000
+ 24 -66.54494 1.00000 -66.54494 1.00000
+ 25 -66.54452 1.00000 -66.54452 1.00000
+ 26 -66.54441 1.00000 -66.54441 1.00000
+ 27 -66.54073 1.00000 -66.54073 1.00000
+ 28 -66.54041 1.00000 -66.54041 1.00000
+ 29 -66.53987 1.00000 -66.53987 1.00000
+ 30 -66.53982 1.00000 -66.53982 1.00000
+ 31 -66.53669 1.00000 -66.53669 1.00000
+ 32 -66.53577 1.00000 -66.53577 1.00000
+ 33 -66.53537 1.00000 -66.53537 1.00000
+ 34 -66.53472 1.00000 -66.53472 1.00000
+ 35 -66.52688 1.00000 -66.52688 1.00000
+ 36 -66.52581 1.00000 -66.52581 1.00000
+ 37 -66.52538 1.00000 -66.52538 1.00000
+ 38 -66.52470 1.00000 -66.52470 1.00000
+ 39 -66.42375 1.00000 -66.42375 1.00000
+ 40 -66.42283 1.00000 -66.42283 1.00000
+ 41 -66.42209 1.00000 -66.42209 1.00000
+ 42 -66.42174 1.00000 -66.42174 1.00000
+ 43 -66.41134 1.00000 -66.41134 1.00000
+ 44 -66.41114 1.00000 -66.41114 1.00000
+ 45 -66.40146 1.00000 -66.40146 1.00000
+ 46 -66.40115 1.00000 -66.40115 1.00000
+ 47 -66.40068 1.00000 -66.40068 1.00000
+ 48 -66.40067 1.00000 -66.40067 1.00000
+ 49 -38.59760 1.00000 -38.59760 1.00000
+ 50 -38.59674 1.00000 -38.59674 1.00000
+ 51 -38.59392 1.00000 -38.59392 1.00000
+ 52 -34.82950 1.00000 -34.82950 1.00000
+ 53 -34.79146 1.00000 -34.79146 1.00000
+ 54 -34.78837 1.00000 -34.78837 1.00000
+ 55 -34.77744 1.00000 -34.77744 1.00000
+ 56 -34.77740 1.00000 -34.77740 1.00000
+ 57 -34.77291 1.00000 -34.77291 1.00000
+ 58 -34.60337 1.00000 -34.60337 1.00000
+ 59 -34.60122 1.00000 -34.60122 1.00000
+ 60 -34.60035 1.00000 -34.60035 1.00000
+ 61 -34.58652 1.00000 -34.58652 1.00000
+ 62 -34.58611 1.00000 -34.58611 1.00000
+ 63 -34.58610 1.00000 -34.58610 1.00000
+ 64 -34.58361 1.00000 -34.58361 1.00000
+ 65 -34.58102 1.00000 -34.58102 1.00000
+ 66 -34.58024 1.00000 -34.58024 1.00000
+ 67 -34.56996 1.00000 -34.56996 1.00000
+ 68 -34.56761 1.00000 -34.56761 1.00000
+ 69 -34.56670 1.00000 -34.56670 1.00000
+ 70 -33.45479 1.00000 -33.45479 1.00000
+ 71 -33.45406 1.00000 -33.45406 1.00000
+ 72 -33.45395 1.00000 -33.45395 1.00000
+ 73 -33.45220 1.00000 -33.45220 1.00000
+ 74 -33.45162 1.00000 -33.45162 1.00000
+ 75 -33.45108 1.00000 -33.45108 1.00000
+ 76 -33.45090 1.00000 -33.45090 1.00000
+ 77 -33.45071 1.00000 -33.45071 1.00000
+ 78 -33.45047 1.00000 -33.45047 1.00000
+ 79 -33.44993 1.00000 -33.44993 1.00000
+ 80 -33.44966 1.00000 -33.44966 1.00000
+ 81 -33.44885 1.00000 -33.44885 1.00000
+ 82 -33.44855 1.00000 -33.44855 1.00000
+ 83 -33.44852 1.00000 -33.44852 1.00000
+ 84 -33.44801 1.00000 -33.44801 1.00000
+ 85 -33.44796 1.00000 -33.44796 1.00000
+ 86 -33.44782 1.00000 -33.44782 1.00000
+ 87 -33.44767 1.00000 -33.44767 1.00000
+ 88 -33.42928 1.00000 -33.42928 1.00000
+ 89 -33.42769 1.00000 -33.42769 1.00000
+ 90 -33.42709 1.00000 -33.42709 1.00000
+ 91 -33.42687 1.00000 -33.42687 1.00000
+ 92 -33.42633 1.00000 -33.42633 1.00000
+ 93 -33.42565 1.00000 -33.42565 1.00000
+ 94 -33.32546 1.00000 -33.32546 1.00000
+ 95 -33.31425 1.00000 -33.31425 1.00000
+ 96 -33.31281 1.00000 -33.31281 1.00000
+ 97 -33.31116 1.00000 -33.31116 1.00000
+ 98 -33.31047 1.00000 -33.31047 1.00000
+ 99 -33.30925 1.00000 -33.30925 1.00000
+ 100 -33.30889 1.00000 -33.30889 1.00000
+ 101 -33.30834 1.00000 -33.30834 1.00000
+ 102 -33.30802 1.00000 -33.30802 1.00000
+ 103 -33.30521 1.00000 -33.30521 1.00000
+ 104 -33.30415 1.00000 -33.30415 1.00000
+ 105 -33.30346 1.00000 -33.30346 1.00000
+ 106 -33.30323 1.00000 -33.30323 1.00000
+ 107 -33.30277 1.00000 -33.30277 1.00000
+ 108 -33.30196 1.00000 -33.30196 1.00000
+ 109 -33.30141 1.00000 -33.30141 1.00000
+ 110 -33.30130 1.00000 -33.30130 1.00000
+ 111 -33.30094 1.00000 -33.30094 1.00000
+ 112 -33.29874 1.00000 -33.29874 1.00000
+ 113 -33.29683 1.00000 -33.29683 1.00000
+ 114 -33.29457 1.00000 -33.29457 1.00000
+ 115 -33.29235 1.00000 -33.29235 1.00000
+ 116 -33.29141 1.00000 -33.29141 1.00000
+ 117 -33.29043 1.00000 -33.29043 1.00000
+ 118 -33.29014 1.00000 -33.29014 1.00000
+ 119 -33.28914 1.00000 -33.28914 1.00000
+ 120 -33.28828 1.00000 -33.28828 1.00000
+ 121 -33.28724 1.00000 -33.28724 1.00000
+ 122 -33.28613 1.00000 -33.28613 1.00000
+ 123 -33.28577 1.00000 -33.28577 1.00000
+ 124 -33.28507 1.00000 -33.28507 1.00000
+ 125 -33.28436 1.00000 -33.28436 1.00000
+ 126 -33.28289 1.00000 -33.28289 1.00000
+ 127 -33.28231 1.00000 -33.28231 1.00000
+ 128 -33.28215 1.00000 -33.28215 1.00000
+ 129 -33.28179 1.00000 -33.28179 1.00000
+ 130 -33.28071 1.00000 -33.28071 1.00000
+ 131 -33.28023 1.00000 -33.28023 1.00000
+ 132 -33.27892 1.00000 -33.27892 1.00000
+ 133 -33.27845 1.00000 -33.27845 1.00000
+ 134 -33.27712 1.00000 -33.27712 1.00000
+ 135 -33.27659 1.00000 -33.27659 1.00000
+ 136 -33.27609 1.00000 -33.27609 1.00000
+ 137 -33.27492 1.00000 -33.27492 1.00000
+ 138 -33.27418 1.00000 -33.27418 1.00000
+ 139 -33.27404 1.00000 -33.27404 1.00000
+ 140 -33.27402 1.00000 -33.27402 1.00000
+ 141 -33.27286 1.00000 -33.27286 1.00000
+ 142 -33.27208 1.00000 -33.27208 1.00000
+ 143 -33.27142 1.00000 -33.27142 1.00000
+ 144 -33.27030 1.00000 -33.27030 1.00000
+ 145 -33.26635 1.00000 -33.26635 1.00000
+ 146 -33.26632 1.00000 -33.26632 1.00000
+ 147 -33.26416 1.00000 -33.26416 1.00000
+ 148 -33.26068 1.00000 -33.26068 1.00000
+ 149 -33.25981 1.00000 -33.25981 1.00000
+ 150 -33.25950 1.00000 -33.25950 1.00000
+ 151 -33.25882 1.00000 -33.25882 1.00000
+ 152 -33.25760 1.00000 -33.25760 1.00000
+ 153 -33.25719 1.00000 -33.25719 1.00000
+ 154 -33.25520 1.00000 -33.25520 1.00000
+ 155 -33.25427 1.00000 -33.25427 1.00000
+ 156 -33.25106 1.00000 -33.25106 1.00000
+ 157 -33.25098 1.00000 -33.25098 1.00000
+ 158 -33.24978 1.00000 -33.24978 1.00000
+ 159 -33.24935 1.00000 -33.24935 1.00000
+ 160 -33.24863 1.00000 -33.24863 1.00000
+ 161 -33.24862 1.00000 -33.24862 1.00000
+ 162 -33.24811 1.00000 -33.24811 1.00000
+ 163 -33.24785 1.00000 -33.24785 1.00000
+ 164 -33.24621 1.00000 -33.24621 1.00000
+ 165 -33.24051 1.00000 -33.24051 1.00000
+ 166 -33.17816 1.00000 -33.17816 1.00000
+ 167 -33.17513 1.00000 -33.17513 1.00000
+ 168 -33.16891 1.00000 -33.16891 1.00000
+ 169 -33.16817 1.00000 -33.16817 1.00000
+ 170 -33.16412 1.00000 -33.16412 1.00000
+ 171 -33.16390 1.00000 -33.16390 1.00000
+ 172 -33.16101 1.00000 -33.16101 1.00000
+ 173 -33.16094 1.00000 -33.16094 1.00000
+ 174 -33.15870 1.00000 -33.15870 1.00000
+ 175 -33.15818 1.00000 -33.15818 1.00000
+ 176 -33.15463 1.00000 -33.15463 1.00000
+ 177 -33.15189 1.00000 -33.15189 1.00000
+ 178 -33.14899 1.00000 -33.14899 1.00000
+ 179 -33.14724 1.00000 -33.14724 1.00000
+ 180 -33.14610 1.00000 -33.14610 1.00000
+ 181 -33.14535 1.00000 -33.14535 1.00000
+ 182 -33.14529 1.00000 -33.14529 1.00000
+ 183 -33.14426 1.00000 -33.14426 1.00000
+ 184 -33.13670 1.00000 -33.13670 1.00000
+ 185 -33.13665 1.00000 -33.13665 1.00000
+ 186 -33.13528 1.00000 -33.13528 1.00000
+ 187 -33.13527 1.00000 -33.13527 1.00000
+ 188 -33.13179 1.00000 -33.13179 1.00000
+ 189 -33.13096 1.00000 -33.13096 1.00000
+ 190 -33.13031 1.00000 -33.13031 1.00000
+ 191 -33.12948 1.00000 -33.12948 1.00000
+ 192 -33.12362 1.00000 -33.12362 1.00000
+ 193 -33.12273 1.00000 -33.12273 1.00000
+ 194 -33.12213 1.00000 -33.12213 1.00000
+ 195 -33.12081 1.00000 -33.12081 1.00000
+ 196 -14.48125 1.00000 -14.48125 1.00000
+ 197 -14.14853 1.00000 -14.14853 1.00000
+ 198 -14.14791 1.00000 -14.14791 1.00000
+ 199 -14.12396 1.00000 -14.12396 1.00000
+ 200 -14.01754 1.00000 -14.01754 1.00000
+ 201 -13.96994 1.00000 -13.96994 1.00000
+ 202 -13.94090 1.00000 -13.94090 1.00000
+ 203 -13.86287 1.00000 -13.86287 1.00000
+ 204 -13.85462 1.00000 -13.85462 1.00000
+ 205 -13.83917 1.00000 -13.83917 1.00000
+ 206 -13.83705 1.00000 -13.83705 1.00000
+ 207 -13.80527 1.00000 -13.80527 1.00000
+ 208 -13.76476 1.00000 -13.76476 1.00000
+ 209 -13.60714 1.00000 -13.60714 1.00000
+ 210 -13.54357 1.00000 -13.54357 1.00000
+ 211 -13.53851 1.00000 -13.53851 1.00000
+ 212 -13.52471 1.00000 -13.52471 1.00000
+ 213 -13.48622 1.00000 -13.48622 1.00000
+ 214 -13.45317 1.00000 -13.45317 1.00000
+ 215 -13.43894 1.00000 -13.43894 1.00000
+ 216 -13.41597 1.00000 -13.41597 1.00000
+ 217 -13.40826 1.00000 -13.40826 1.00000
+ 218 -13.37679 1.00000 -13.37679 1.00000
+ 219 -13.31549 1.00000 -13.31549 1.00000
+ 220 -13.26125 1.00000 -13.26125 1.00000
+ 221 -13.22454 1.00000 -13.22454 1.00000
+ 222 -13.22060 1.00000 -13.22060 1.00000
+ 223 -13.20759 1.00000 -13.20759 1.00000
+ 224 -13.20182 1.00000 -13.20182 1.00000
+ 225 -13.17060 1.00000 -13.17060 1.00000
+ 226 -13.15340 1.00000 -13.15340 1.00000
+ 227 -13.14514 1.00000 -13.14514 1.00000
+ 228 -13.12662 1.00000 -13.12662 1.00000
+ 229 -13.12465 1.00000 -13.12465 1.00000
+ 230 -13.12118 1.00000 -13.12118 1.00000
+ 231 -13.10143 1.00000 -13.10143 1.00000
+ 232 -13.09765 1.00000 -13.09765 1.00000
+ 233 -13.08958 1.00000 -13.08958 1.00000
+ 234 -13.06726 1.00000 -13.06726 1.00000
+ 235 -13.06139 1.00000 -13.06139 1.00000
+ 236 -13.06099 1.00000 -13.06099 1.00000
+ 237 -13.05891 1.00000 -13.05891 1.00000
+ 238 -13.04732 1.00000 -13.04732 1.00000
+ 239 -13.03716 1.00000 -13.03716 1.00000
+ 240 -13.02861 1.00000 -13.02861 1.00000
+ 241 -13.02780 1.00000 -13.02780 1.00000
+ 242 -13.02623 1.00000 -13.02623 1.00000
+ 243 -0.39911 1.00000 -0.39911 1.00000
+ 244 0.40433 1.00000 0.40433 1.00000
+ 245 0.42252 1.00000 0.42252 1.00000
+ 246 0.42746 1.00000 0.42746 1.00000
+ 247 0.42963 1.00000 0.42963 1.00000
+ 248 0.84017 1.00000 0.84017 1.00000
+ 249 0.84858 1.00000 0.84858 1.00000
+ 250 0.85250 1.00000 0.85250 1.00000
+ 251 1.26171 1.00000 1.26171 1.00000
+ 252 1.33334 1.00000 1.33334 1.00000
+ 253 1.35821 1.00000 1.35821 1.00000
+ 254 1.36694 1.00000 1.36694 1.00000
+ 255 1.37983 1.00000 1.37983 1.00000
+ 256 1.41208 1.00000 1.41208 1.00000
+ 257 1.41340 1.00000 1.41340 1.00000
+ 258 1.42608 1.00000 1.42608 1.00000
+ 259 1.56001 1.00000 1.56001 1.00000
+ 260 1.56368 1.00000 1.56368 1.00000
+ 261 1.59905 1.00000 1.59905 1.00000
+ 262 1.62115 1.00000 1.62115 1.00000
+ 263 1.63551 1.00000 1.63551 1.00000
+ 264 1.70193 1.00000 1.70193 1.00000
+ 265 1.71229 1.00000 1.71229 1.00000
+ 266 1.71970 1.00000 1.71970 1.00000
+ 267 1.72616 1.00000 1.72616 1.00000
+ 268 1.73625 1.00000 1.73625 1.00000
+ 269 1.76315 1.00000 1.76315 1.00000
+ 270 1.76486 1.00000 1.76486 1.00000
+ 271 1.80266 1.00000 1.80266 1.00000
+ 272 1.80621 1.00000 1.80621 1.00000
+ 273 1.88497 1.00000 1.88497 1.00000
+ 274 1.88533 1.00000 1.88533 1.00000
+ 275 1.92905 1.00000 1.92905 1.00000
+ 276 1.98203 1.00000 1.98203 1.00000
+ 277 2.02520 1.00000 2.02520 1.00000
+ 278 2.07323 1.00000 2.07323 1.00000
+ 279 2.17770 1.00000 2.17770 1.00000
+ 280 2.25612 1.00000 2.25612 1.00000
+ 281 2.29079 1.00000 2.29079 1.00000
+ 282 2.29778 1.00000 2.29778 1.00000
+ 283 2.30325 1.00000 2.30325 1.00000
+ 284 2.35586 1.00000 2.35586 1.00000
+ 285 2.54008 1.00000 2.54008 1.00000
+ 286 2.54250 1.00000 2.54250 1.00000
+ 287 2.54293 1.00000 2.54293 1.00000
+ 288 2.58869 1.00000 2.58869 1.00000
+ 289 2.59784 1.00000 2.59784 1.00000
+ 290 2.60380 1.00000 2.60380 1.00000
+ 291 2.60918 1.00000 2.60918 1.00000
+ 292 2.67422 1.00000 2.67422 1.00000
+ 293 2.73008 1.00000 2.73008 1.00000
+ 294 2.75648 1.00000 2.75648 1.00000
+ 295 2.77215 1.00000 2.77215 1.00000
+ 296 2.81699 1.00000 2.81699 1.00000
+ 297 2.87830 1.00000 2.87830 1.00000
+ 298 2.92460 1.00000 2.92460 1.00000
+ 299 2.92998 1.00000 2.92998 1.00000
+ 300 3.04949 1.00000 3.04949 1.00000
+ 301 3.07299 1.00000 3.07299 1.00000
+ 302 3.13120 1.00000 3.13120 1.00000
+ 303 3.17504 1.00000 3.17504 1.00000
+ 304 3.27322 1.00000 3.27322 1.00000
+ 305 3.28408 1.00000 3.28408 1.00000
+ 306 3.34384 1.00000 3.34384 1.00000
+ 307 3.35224 1.00000 3.35224 1.00000
+ 308 3.45561 1.00000 3.45561 1.00000
+ 309 3.58058 1.00000 3.58058 1.00000
+ 310 3.58393 1.00000 3.58393 1.00000
+ 311 3.67960 1.00000 3.67960 1.00000
+ 312 3.76747 1.00000 3.76747 1.00000
+ 313 3.77308 1.00000 3.77308 1.00000
+ 314 3.95098 1.00000 3.95098 1.00000
+ 315 3.98236 1.00000 3.98236 1.00000
+ 316 4.00647 1.00000 4.00647 1.00000
+ 317 4.03695 1.00000 4.03695 1.00000
+ 318 4.09976 1.00000 4.09976 1.00000
+ 319 4.10132 1.00000 4.10132 1.00000
+ 320 4.16996 1.00000 4.16996 1.00000
+ 321 4.21260 1.00000 4.21260 1.00000
+ 322 4.21656 1.00000 4.21656 1.00000
+ 323 4.22256 1.00000 4.22256 1.00000
+ 324 4.23731 1.00000 4.23731 1.00000
+ 325 4.25222 1.00000 4.25222 1.00000
+ 326 4.25485 1.00000 4.25485 1.00000
+ 327 4.29913 1.00000 4.29913 1.00000
+ 328 4.32536 1.00000 4.32536 1.00000
+ 329 4.32653 1.00000 4.32653 1.00000
+ 330 4.33721 1.00000 4.33721 1.00000
+ 331 4.35680 1.00000 4.35680 1.00000
+ 332 4.35879 1.00000 4.35879 1.00000
+ 333 4.36301 1.00000 4.36301 1.00000
+ 334 4.40891 1.00000 4.40891 1.00000
+ 335 4.41903 1.00000 4.41903 1.00000
+ 336 4.42365 1.00000 4.42365 1.00000
+ 337 4.43383 1.00000 4.43383 1.00000
+ 338 4.45965 0.99999 4.45965 0.99999
+ 339 4.48025 0.99999 4.48025 0.99999
+ 340 4.49297 0.99999 4.49297 0.99999
+ 341 4.51051 0.99999 4.51051 0.99999
+ 342 4.52113 0.99999 4.52113 0.99999
+ 343 4.55783 0.99998 4.55783 0.99998
+ 344 4.55950 0.99998 4.55950 0.99998
+ 345 4.58750 0.99998 4.58750 0.99998
+ 346 4.62589 0.99997 4.62589 0.99997
+ 347 4.69249 0.99994 4.69249 0.99994
+ 348 4.71360 0.99992 4.71360 0.99992
+ 349 4.73031 0.99991 4.73031 0.99991
+ 350 4.73254 0.99990 4.73254 0.99990
+ 351 4.73455 0.99990 4.73455 0.99990
+ 352 4.74485 0.99989 4.74485 0.99989
+ 353 4.79133 0.99983 4.79133 0.99983
+ 354 4.82006 0.99977 4.82006 0.99977
+ 355 4.82480 0.99976 4.82480 0.99976
+ 356 4.83431 0.99974 4.83431 0.99974
+ 357 4.83911 0.99972 4.83911 0.99972
+ 358 4.84319 0.99971 4.84319 0.99971
+ 359 4.85923 0.99966 4.85923 0.99966
+ 360 4.88478 0.99956 4.88478 0.99956
+ 361 4.88600 0.99956 4.88600 0.99956
+ 362 4.89558 0.99951 4.89558 0.99951
+ 363 4.92440 0.99935 4.92440 0.99935
+ 364 4.93673 0.99927 4.93673 0.99927
+ 365 5.00049 0.99861 5.00049 0.99861
+ 366 5.01592 0.99838 5.01592 0.99838
+ 367 5.02011 0.99831 5.02011 0.99831
+ 368 5.02656 0.99820 5.02656 0.99820
+ 369 5.04147 0.99791 5.04147 0.99791
+ 370 5.05659 0.99757 5.05659 0.99757
+ 371 5.10040 0.99624 5.10040 0.99624
+ 372 5.13116 0.99489 5.13116 0.99489
+ 373 5.20342 0.98953 5.20342 0.98953
+ 374 5.21096 0.98872 5.21096 0.98872
+ 375 5.24207 0.98467 5.24207 0.98467
+ 376 5.25768 0.98213 5.25768 0.98213
+ 377 5.30537 0.97152 5.30537 0.97152
+ 378 5.35117 0.95571 5.35117 0.95571
+ 379 5.36550 0.94923 5.36550 0.94923
+ 380 5.41477 0.91950 5.41477 0.91950
+ 381 5.48196 0.85368 5.48196 0.85368
+ 382 5.49229 0.84029 5.49229 0.84029
+ 383 5.49350 0.83866 5.49350 0.83866
+ 384 5.54767 0.75150 5.54767 0.75150
+ 385 8.46849 0.00000 8.46849 0.00000
+ 386 8.48131 0.00000 8.48131 0.00000
+ 387 8.51312 0.00000 8.51312 0.00000
+ 388 9.31117 0.00000 9.31117 0.00000
+ 389 11.59602 0.00000 11.59602 0.00000
+ 390 11.86147 0.00000 11.86147 0.00000
+ 391 11.91524 0.00000 11.91524 0.00000
+ 392 12.10415 0.00000 12.10415 0.00000
+ 393 12.41694 0.00000 12.41694 0.00000
+ 394 12.73824 0.00000 12.73824 0.00000
+ 395 12.86045 0.00000 12.86045 0.00000
+ 396 12.86272 0.00000 12.86272 0.00000
+ 397 12.86541 0.00000 12.86541 0.00000
+ 398 13.03494 0.00000 13.03494 0.00000
+ 399 13.05946 0.00000 13.05946 0.00000
+ 400 13.07220 0.00000 13.07220 0.00000
+ 401 13.25962 0.00000 13.25962 0.00000
+ 402 13.43899 0.00000 13.43899 0.00000
+ 403 13.52132 0.00000 13.52132 0.00000
+ 404 13.52724 0.00000 13.52724 0.00000
+ 405 13.64116 0.00000 13.64116 0.00000
+ 406 13.65848 0.00000 13.65848 0.00000
+ 407 13.70292 0.00000 13.70292 0.00000
+ 408 13.73006 0.00000 13.73006 0.00000
+ 409 14.17919 0.00000 14.17919 0.00000
+ 410 14.28411 0.00000 14.28411 0.00000
+ 411 14.34356 0.00000 14.34356 0.00000
+ 412 14.38326 0.00000 14.38326 0.00000
+ 413 14.51282 0.00000 14.51282 0.00000
+ 414 14.68073 0.00000 14.68073 0.00000
+ 415 14.75206 0.00000 14.75206 0.00000
+ 416 14.79935 0.00000 14.79935 0.00000
+ 417 14.82873 0.00000 14.82873 0.00000
+ 418 14.84414 0.00000 14.84414 0.00000
+ 419 14.95641 0.00000 14.95641 0.00000
+ 420 14.99306 0.00000 14.99306 0.00000
+ 421 15.16203 0.00000 15.16203 0.00000
+ 422 15.28198 0.00000 15.28198 0.00000
+ 423 15.31713 0.00000 15.31713 0.00000
+ 424 15.31728 0.00000 15.31728 0.00000
+ 425 15.35101 0.00000 15.35101 0.00000
+ 426 15.46432 0.00000 15.46432 0.00000
+ 427 15.46733 0.00000 15.46733 0.00000
+ 428 15.55106 0.00000 15.55106 0.00000
+ 429 15.61787 0.00000 15.61787 0.00000
+ 430 15.71631 0.00000 15.71631 0.00000
+ 431 15.73962 0.00000 15.73962 0.00000
+ 432 15.79474 0.00000 15.79474 0.00000
+ 433 15.81118 0.00000 15.81118 0.00000
+ 434 15.87746 0.00000 15.87746 0.00000
+ 435 15.89591 0.00000 15.89591 0.00000
+ 436 15.90384 0.00000 15.90384 0.00000
+ 437 16.05237 0.00000 16.05237 0.00000
+ 438 16.09201 0.00000 16.09201 0.00000
+ 439 16.14428 0.00000 16.14428 0.00000
+ 440 16.22155 0.00000 16.22155 0.00000
+ 441 16.30903 0.00000 16.30903 0.00000
+ 442 16.48025 0.00000 16.48025 0.00000
+ 443 16.52220 0.00000 16.52220 0.00000
+ 444 16.60348 0.00000 16.60348 0.00000
+ 445 16.68517 0.00000 16.68517 0.00000
+ 446 16.72363 0.00000 16.72363 0.00000
+ 447 16.75500 0.00000 16.75500 0.00000
+ 448 16.76421 0.00000 16.76421 0.00000
+ 449 16.80341 0.00000 16.80341 0.00000
+ 450 16.99774 0.00000 16.99774 0.00000
+ 451 17.07169 0.00000 17.07169 0.00000
+ 452 17.15314 0.00000 17.15314 0.00000
+ 453 17.21001 0.00000 17.21001 0.00000
+ 454 17.21040 0.00000 17.21040 0.00000
+ 455 17.22946 0.00000 17.22946 0.00000
+ 456 17.27924 0.00000 17.27924 0.00000
+ 457 17.29116 0.00000 17.29116 0.00000
+ 458 17.31771 0.00000 17.31771 0.00000
+ 459 17.44172 0.00000 17.44172 0.00000
+ 460 17.48782 0.00000 17.48782 0.00000
+ 461 17.62253 0.00000 17.62253 0.00000
+ 462 17.70330 0.00000 17.70330 0.00000
+ 463 17.77760 0.00000 17.77760 0.00000
+ 464 17.79967 0.00000 17.79967 0.00000
+
+Fermi level: 5.65833
+
+Gap: 2.921 eV
+Transition (v -> c):
+ (s=1, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.15408 -0.08044 -0.26785
+ 1 Mg -0.02748 -0.01337 0.00768
+ 2 Mg -0.15226 0.26781 -0.10919
+ 3 Mg 0.09873 -0.17071 -0.23370
+ 4 Mg 0.02748 0.01337 -0.00768
+ 5 Mg -0.02326 -0.00006 0.03583
+ 6 Mg -0.15408 0.08044 0.26785
+ 7 Mg -0.09060 0.07414 0.28706
+ 8 Mg -0.04132 -0.01085 -0.00018
+ 9 Mg -0.09873 0.17071 0.23370
+ 10 Mg -0.09665 0.15882 0.26880
+ 11 Mg 0.15226 -0.26781 0.10919
+ 12 Mg -0.20768 -0.29351 0.33144
+ 13 Mg -0.23065 -0.21414 -0.08812
+ 14 Mg -0.01189 0.04932 -0.00644
+ 15 Mg 0.15813 -0.18578 0.20339
+ 16 Mg -0.26421 -0.13411 -0.09118
+ 17 Mg 0.27845 0.15355 0.02907
+ 18 Mg 0.01393 0.45755 0.16533
+ 19 Mg -0.13646 0.18945 -0.21535
+ 20 Mg 0.24019 0.05539 0.45205
+ 21 Mg -2.66035 2.27928 5.55556
+ 22 Mg -0.45272 0.18189 0.03314
+ 23 Mg 0.08219 -0.27966 0.14787
+ 24 Mg 2.68539 -4.99192 3.33592
+ 25 Mg -5.35271 -3.63374 -1.13193
+ 26 Mg -0.02349 0.00476 0.02046
+ 27 Mg 0.13646 -0.18945 0.21535
+ 28 Mg -0.01393 -0.45755 -0.16533
+ 29 Mg 0.26421 0.13411 0.09118
+ 30 Mg -0.15813 0.18578 -0.20339
+ 31 Mg 0.01189 -0.04932 0.00644
+ 32 Mg 0.19960 0.22114 0.06900
+ 33 Mg 5.35271 3.63374 1.13193
+ 34 Mg -2.68539 4.99192 -3.33592
+ 35 Mg 0.45272 -0.18189 -0.03314
+ 36 Mg 2.66035 -2.27928 -5.55556
+ 37 Mg -0.24019 -0.05539 -0.45205
+ 38 Mg 0.04132 0.01085 0.00018
+ 39 Mg 0.09060 -0.07414 -0.28706
+ 40 Mg 0.02349 -0.00476 -0.02046
+ 41 Mg 0.02326 0.00006 -0.03583
+ 42 Mg 0.23065 0.21414 0.08812
+ 43 Mg 0.20768 0.29351 -0.33144
+ 44 Mg -0.19960 -0.22114 -0.06900
+ 45 Mg 0.09665 -0.15882 -0.26880
+ 46 Mg -0.27845 -0.15355 -0.02907
+ 47 Mg -0.08219 0.27966 -0.14787
+ 48 Mg -0.00000 0.00000 -0.00000
+ 49 O -0.08096 -0.13444 -0.05761
+ 50 O -0.23042 -0.16545 -0.06954
+ 51 O -0.87301 0.14795 -0.49123
+ 52 O -0.10901 0.10516 -0.03501
+ 53 O 0.13580 0.02295 -0.07497
+ 54 O 0.00000 -0.00000 -0.00000
+ 55 O 0.60238 -0.77110 -0.25350
+ 56 O 0.10901 -0.10516 0.03501
+ 57 O -0.11169 -0.10520 0.05292
+ 58 O 0.86380 0.14601 -0.47686
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O 0.31560 0.92627 -0.25328
+ 61 O 0.23042 0.16545 0.06954
+ 62 O -0.12634 0.06496 0.07848
+ 63 O 0.00000 -0.00000 -0.00000
+ 64 O 0.08096 0.13444 0.05761
+ 65 O -0.01447 -0.00245 0.00799
+ 66 O -0.31560 -0.92627 0.25328
+ 67 O 0.13125 -0.20796 0.17408
+ 68 O -0.01742 -0.05214 -0.15960
+ 69 O 0.87301 -0.14795 0.49123
+ 70 O -0.02519 -0.00426 0.01391
+ 71 O -0.60238 0.77110 0.25350
+ 72 O 0.31426 0.63917 0.76496
+ 73 O 0.11023 0.06783 0.10837
+ 74 O -0.13580 -0.02295 0.07497
+ 75 O -0.02686 0.11621 0.11714
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O 0.00115 -0.12339 0.09455
+ 78 O -0.11023 -0.06783 -0.10837
+ 79 O -0.31426 -0.63917 -0.76496
+ 80 O -0.86380 -0.14601 0.47686
+ 81 O 0.00779 -0.29420 0.96888
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.09958 0.10967 0.25171
+ 84 O 0.01742 0.05214 0.15960
+ 85 O -0.13125 0.20796 -0.17408
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O 0.01447 0.00245 -0.00799
+ 88 O 0.09958 -0.10967 -0.25171
+ 89 O 0.12634 -0.06496 -0.07848
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.02519 0.00426 -0.01391
+ 92 O -0.00115 0.12339 -0.09455
+ 93 O 0.11169 0.10520 -0.05292
+ 94 O 0.02686 -0.11621 -0.11714
+ 95 O -0.00779 0.29420 -0.96888
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMgg MgO
+ OMgMO OMgMO
+ Mg OMgg MO Mg
+ Mg MOMgg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.294612 0.144110 7.823992 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578480 -2.179073 7.116309 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.158351 5.233143 7.826259 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436040 2.902737 7.112860 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859755 0.145450 7.827709 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.719058 0.581034 6.405091 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.575887 -2.177733 7.120025 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.001294 -1.742046 5.697060 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578678 -1.307484 4.269717 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.001410 5.231756 7.831157 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.579469 5.667362 6.408419 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.720901 2.901350 7.117759 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.862330 3.336759 5.697694 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.871606 3.773670 4.268461 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437281 0.581740 6.404487 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.861622 1.014158 4.984245 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.722500 1.450672 3.556797 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160154 -1.740912 5.693374 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578287 -1.300793 4.272081 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.001949 -0.868846 2.843403 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.581519 5.665884 6.411037 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.038005 6.133431 5.060704 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.584555 6.539244 3.558573 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.297987 3.336957 5.695072 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.757088 3.705416 4.317375 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.935830 4.160595 2.830309 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015203 1.016880 4.981631 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439400 1.449882 3.561176 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859164 1.881828 2.132498 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.159950 -0.869637 2.847782 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.575829 -0.433122 1.420334 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000170 -0.000705 0.000092 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.159027 6.104029 4.982325 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.654555 6.588557 3.574270 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.038363 7.043736 2.087204 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.303281 4.209907 2.846006 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.756730 4.615720 1.343875 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.862794 5.083267 -0.006458 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.016129 1.888519 2.134862 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.438745 2.323082 0.707519 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734599 -0.435844 1.422948 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156508 0.000001 -0.000512 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.159471 6.975482 2.136118 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.581055 7.412392 0.706885 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.872050 4.645122 1.422254 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.298194 5.081789 -0.003840 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.589649 2.321947 0.711205 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.733090 7.412194 0.709507 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.295657 -0.147179 4.624706 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.293522 7.696353 3.912916 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.424979 4.940913 4.618512 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.154619 2.616161 3.913409 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857423 -0.144931 4.624458 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.850757 7.687701 3.910288 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.876458 8.132990 2.491170 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.295218 8.568766 1.068186 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.706385 4.940885 4.618717 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.004509 2.627891 3.910291 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.737555 3.052798 2.491663 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.154371 3.487139 1.068551 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.858206 0.728215 1.779873 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874694 1.162035 0.355924 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.714217 8.121260 2.494288 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.857488 8.567298 1.069917 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718476 6.390642 8.181349 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.706254 5.808238 1.786067 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015179 6.246068 0.356009 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.569482 3.061450 2.494291 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.004489 3.495342 1.078358 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.579663 1.308298 8.185177 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.294873 0.725966 1.780121 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.718341 1.163731 0.357483 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437434 6.389624 8.184979 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.295238 6.826195 6.758841 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.714236 7.253809 5.326221 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.425111 5.808266 1.785862 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859474 6.241926 0.369651 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.579510 1.308896 8.187224 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156425 1.743851 6.762669 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.576213 2.181853 5.334662 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437244 -0.581000 6.048655 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.857940 6.825597 6.756793 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.435646 7.262012 5.336028 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296453 4.503084 6.048570 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.000017 1.744868 6.759038 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.576492 2.180385 5.336393 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.719109 -0.582695 6.047096 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859251 4.507226 6.034928 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:06:02 52.054421 -2.36 +0.0000
+iter: 2 19:06:07 52.110770 -3.60 -2.70 -0.0000
+iter: 3 19:06:11 52.157043c -3.56 -2.76 -0.0000
+iter: 4 19:06:16 52.171143c -4.80 -2.86 -0.0000
+iter: 5 19:06:20 52.198300c -4.64 -2.90 -0.0000
+iter: 6 19:06:25 52.211983c -4.18 -3.08 -0.0000
+iter: 7 19:06:29 52.215367c -4.41 -3.27 -0.0000
+iter: 8 19:06:34 52.216669c -5.59 -3.38 -0.0000
+iter: 9 19:06:38 52.213719c -5.30 -3.58 -0.0000
+iter: 10 19:06:43 52.216308c -5.58 -3.67 -0.0000
+iter: 11 19:06:47 52.215752c -6.52 -3.98 -0.0000
+iter: 12 19:06:52 52.216089c -6.52 -4.05c -0.0000
+iter: 13 19:06:57 52.216058c -6.82 -4.25c -0.0000
+iter: 14 19:07:01 52.216030c -7.48c -4.34c -0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (0.151345, -0.085709, 0.247907) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1313.976059
+Potential: +1820.878800
+External: +0.000000
+XC: -466.017216
+Entropy (-ST): -0.622504
+Local: +11.641758
+SIC: +0.000000
+--------------------------
+Free energy: +51.904778
+Extrapolated: +52.216030
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.36530 1.00000 -71.36530 1.00000
+ 1 -67.59501 1.00000 -67.59501 1.00000
+ 2 -67.59458 1.00000 -67.59458 1.00000
+ 3 -67.59451 1.00000 -67.59451 1.00000
+ 4 -67.59426 1.00000 -67.59426 1.00000
+ 5 -67.59370 1.00000 -67.59370 1.00000
+ 6 -67.59336 1.00000 -67.59336 1.00000
+ 7 -66.67187 1.00000 -66.67187 1.00000
+ 8 -66.67118 1.00000 -66.67118 1.00000
+ 9 -66.67067 1.00000 -66.67067 1.00000
+ 10 -66.67066 1.00000 -66.67066 1.00000
+ 11 -66.67022 1.00000 -66.67022 1.00000
+ 12 -66.67009 1.00000 -66.67009 1.00000
+ 13 -66.65057 1.00000 -66.65057 1.00000
+ 14 -66.65029 1.00000 -66.65029 1.00000
+ 15 -66.58524 1.00000 -66.58524 1.00000
+ 16 -66.58383 1.00000 -66.58383 1.00000
+ 17 -66.58346 1.00000 -66.58346 1.00000
+ 18 -66.58278 1.00000 -66.58278 1.00000
+ 19 -66.58271 1.00000 -66.58271 1.00000
+ 20 -66.58152 1.00000 -66.58152 1.00000
+ 21 -66.58087 1.00000 -66.58087 1.00000
+ 22 -66.58049 1.00000 -66.58049 1.00000
+ 23 -66.57635 1.00000 -66.57635 1.00000
+ 24 -66.57600 1.00000 -66.57600 1.00000
+ 25 -66.57561 1.00000 -66.57561 1.00000
+ 26 -66.57545 1.00000 -66.57545 1.00000
+ 27 -66.57147 1.00000 -66.57147 1.00000
+ 28 -66.57066 1.00000 -66.57066 1.00000
+ 29 -66.57032 1.00000 -66.57032 1.00000
+ 30 -66.57018 1.00000 -66.57018 1.00000
+ 31 -66.56983 1.00000 -66.56983 1.00000
+ 32 -66.56971 1.00000 -66.56971 1.00000
+ 33 -66.56925 1.00000 -66.56925 1.00000
+ 34 -66.56924 1.00000 -66.56924 1.00000
+ 35 -66.55714 1.00000 -66.55714 1.00000
+ 36 -66.55617 1.00000 -66.55617 1.00000
+ 37 -66.55558 1.00000 -66.55558 1.00000
+ 38 -66.55501 1.00000 -66.55501 1.00000
+ 39 -66.45249 1.00000 -66.45249 1.00000
+ 40 -66.45160 1.00000 -66.45160 1.00000
+ 41 -66.45087 1.00000 -66.45087 1.00000
+ 42 -66.45051 1.00000 -66.45051 1.00000
+ 43 -66.44609 1.00000 -66.44609 1.00000
+ 44 -66.44590 1.00000 -66.44590 1.00000
+ 45 -66.41905 1.00000 -66.41905 1.00000
+ 46 -66.41870 1.00000 -66.41870 1.00000
+ 47 -66.41821 1.00000 -66.41821 1.00000
+ 48 -66.41819 1.00000 -66.41819 1.00000
+ 49 -38.12401 1.00000 -38.12401 1.00000
+ 50 -38.12301 1.00000 -38.12301 1.00000
+ 51 -38.12095 1.00000 -38.12095 1.00000
+ 52 -34.46918 1.00000 -34.46918 1.00000
+ 53 -34.44331 1.00000 -34.44331 1.00000
+ 54 -34.44257 1.00000 -34.44257 1.00000
+ 55 -34.43710 1.00000 -34.43710 1.00000
+ 56 -34.43681 1.00000 -34.43681 1.00000
+ 57 -34.43596 1.00000 -34.43596 1.00000
+ 58 -34.28213 1.00000 -34.28213 1.00000
+ 59 -34.28157 1.00000 -34.28157 1.00000
+ 60 -34.28081 1.00000 -34.28081 1.00000
+ 61 -34.27014 1.00000 -34.27014 1.00000
+ 62 -34.27000 1.00000 -34.27000 1.00000
+ 63 -34.26991 1.00000 -34.26991 1.00000
+ 64 -34.26852 1.00000 -34.26852 1.00000
+ 65 -34.26833 1.00000 -34.26833 1.00000
+ 66 -34.26771 1.00000 -34.26771 1.00000
+ 67 -34.25852 1.00000 -34.25852 1.00000
+ 68 -34.25786 1.00000 -34.25786 1.00000
+ 69 -34.25687 1.00000 -34.25687 1.00000
+ 70 -33.42137 1.00000 -33.42137 1.00000
+ 71 -33.42095 1.00000 -33.42095 1.00000
+ 72 -33.42026 1.00000 -33.42026 1.00000
+ 73 -33.41697 1.00000 -33.41697 1.00000
+ 74 -33.41656 1.00000 -33.41656 1.00000
+ 75 -33.41639 1.00000 -33.41639 1.00000
+ 76 -33.41629 1.00000 -33.41629 1.00000
+ 77 -33.41561 1.00000 -33.41561 1.00000
+ 78 -33.41433 1.00000 -33.41433 1.00000
+ 79 -33.41397 1.00000 -33.41397 1.00000
+ 80 -33.41310 1.00000 -33.41310 1.00000
+ 81 -33.41284 1.00000 -33.41284 1.00000
+ 82 -33.41282 1.00000 -33.41282 1.00000
+ 83 -33.41095 1.00000 -33.41095 1.00000
+ 84 -33.41040 1.00000 -33.41040 1.00000
+ 85 -33.41033 1.00000 -33.41033 1.00000
+ 86 -33.41028 1.00000 -33.41028 1.00000
+ 87 -33.40951 1.00000 -33.40951 1.00000
+ 88 -33.39796 1.00000 -33.39796 1.00000
+ 89 -33.39647 1.00000 -33.39647 1.00000
+ 90 -33.39541 1.00000 -33.39541 1.00000
+ 91 -33.39462 1.00000 -33.39462 1.00000
+ 92 -33.39176 1.00000 -33.39176 1.00000
+ 93 -33.39025 1.00000 -33.39025 1.00000
+ 94 -33.35760 1.00000 -33.35760 1.00000
+ 95 -33.34405 1.00000 -33.34405 1.00000
+ 96 -33.34138 1.00000 -33.34138 1.00000
+ 97 -33.34125 1.00000 -33.34125 1.00000
+ 98 -33.34026 1.00000 -33.34026 1.00000
+ 99 -33.33856 1.00000 -33.33856 1.00000
+ 100 -33.33801 1.00000 -33.33801 1.00000
+ 101 -33.33709 1.00000 -33.33709 1.00000
+ 102 -33.33640 1.00000 -33.33640 1.00000
+ 103 -33.33401 1.00000 -33.33401 1.00000
+ 104 -33.33297 1.00000 -33.33297 1.00000
+ 105 -33.33290 1.00000 -33.33290 1.00000
+ 106 -33.33282 1.00000 -33.33282 1.00000
+ 107 -33.33239 1.00000 -33.33239 1.00000
+ 108 -33.33140 1.00000 -33.33140 1.00000
+ 109 -33.33098 1.00000 -33.33098 1.00000
+ 110 -33.32830 1.00000 -33.32830 1.00000
+ 111 -33.32805 1.00000 -33.32805 1.00000
+ 112 -33.32765 1.00000 -33.32765 1.00000
+ 113 -33.32496 1.00000 -33.32496 1.00000
+ 114 -33.32207 1.00000 -33.32207 1.00000
+ 115 -33.32167 1.00000 -33.32167 1.00000
+ 116 -33.32126 1.00000 -33.32126 1.00000
+ 117 -33.32027 1.00000 -33.32027 1.00000
+ 118 -33.32017 1.00000 -33.32017 1.00000
+ 119 -33.31874 1.00000 -33.31874 1.00000
+ 120 -33.31802 1.00000 -33.31802 1.00000
+ 121 -33.31677 1.00000 -33.31677 1.00000
+ 122 -33.31618 1.00000 -33.31618 1.00000
+ 123 -33.31482 1.00000 -33.31482 1.00000
+ 124 -33.31444 1.00000 -33.31444 1.00000
+ 125 -33.31423 1.00000 -33.31423 1.00000
+ 126 -33.31338 1.00000 -33.31338 1.00000
+ 127 -33.31322 1.00000 -33.31322 1.00000
+ 128 -33.31247 1.00000 -33.31247 1.00000
+ 129 -33.31188 1.00000 -33.31188 1.00000
+ 130 -33.31100 1.00000 -33.31100 1.00000
+ 131 -33.30991 1.00000 -33.30991 1.00000
+ 132 -33.30983 1.00000 -33.30983 1.00000
+ 133 -33.30951 1.00000 -33.30951 1.00000
+ 134 -33.30763 1.00000 -33.30763 1.00000
+ 135 -33.30669 1.00000 -33.30669 1.00000
+ 136 -33.30606 1.00000 -33.30606 1.00000
+ 137 -33.30586 1.00000 -33.30586 1.00000
+ 138 -33.30555 1.00000 -33.30555 1.00000
+ 139 -33.30431 1.00000 -33.30431 1.00000
+ 140 -33.30370 1.00000 -33.30370 1.00000
+ 141 -33.30340 1.00000 -33.30340 1.00000
+ 142 -33.30338 1.00000 -33.30338 1.00000
+ 143 -33.30233 1.00000 -33.30233 1.00000
+ 144 -33.30113 1.00000 -33.30113 1.00000
+ 145 -33.29830 1.00000 -33.29830 1.00000
+ 146 -33.29576 1.00000 -33.29576 1.00000
+ 147 -33.29512 1.00000 -33.29512 1.00000
+ 148 -33.29041 1.00000 -33.29041 1.00000
+ 149 -33.28960 1.00000 -33.28960 1.00000
+ 150 -33.28913 1.00000 -33.28913 1.00000
+ 151 -33.28889 1.00000 -33.28889 1.00000
+ 152 -33.28818 1.00000 -33.28818 1.00000
+ 153 -33.28739 1.00000 -33.28739 1.00000
+ 154 -33.28648 1.00000 -33.28648 1.00000
+ 155 -33.28328 1.00000 -33.28328 1.00000
+ 156 -33.28313 1.00000 -33.28313 1.00000
+ 157 -33.28293 1.00000 -33.28293 1.00000
+ 158 -33.28290 1.00000 -33.28290 1.00000
+ 159 -33.28089 1.00000 -33.28089 1.00000
+ 160 -33.27995 1.00000 -33.27995 1.00000
+ 161 -33.27986 1.00000 -33.27986 1.00000
+ 162 -33.27963 1.00000 -33.27963 1.00000
+ 163 -33.27777 1.00000 -33.27777 1.00000
+ 164 -33.27696 1.00000 -33.27696 1.00000
+ 165 -33.27221 1.00000 -33.27221 1.00000
+ 166 -33.20468 1.00000 -33.20468 1.00000
+ 167 -33.20286 1.00000 -33.20286 1.00000
+ 168 -33.19527 1.00000 -33.19527 1.00000
+ 169 -33.19393 1.00000 -33.19393 1.00000
+ 170 -33.19285 1.00000 -33.19285 1.00000
+ 171 -33.19257 1.00000 -33.19257 1.00000
+ 172 -33.18881 1.00000 -33.18881 1.00000
+ 173 -33.18822 1.00000 -33.18822 1.00000
+ 174 -33.18702 1.00000 -33.18702 1.00000
+ 175 -33.18600 1.00000 -33.18600 1.00000
+ 176 -33.18467 1.00000 -33.18467 1.00000
+ 177 -33.18300 1.00000 -33.18300 1.00000
+ 178 -33.18145 1.00000 -33.18145 1.00000
+ 179 -33.18063 1.00000 -33.18063 1.00000
+ 180 -33.17856 1.00000 -33.17856 1.00000
+ 181 -33.17775 1.00000 -33.17775 1.00000
+ 182 -33.17744 1.00000 -33.17744 1.00000
+ 183 -33.17585 1.00000 -33.17585 1.00000
+ 184 -33.15464 1.00000 -33.15464 1.00000
+ 185 -33.15453 1.00000 -33.15453 1.00000
+ 186 -33.15317 1.00000 -33.15317 1.00000
+ 187 -33.15300 1.00000 -33.15300 1.00000
+ 188 -33.15063 1.00000 -33.15063 1.00000
+ 189 -33.14970 1.00000 -33.14970 1.00000
+ 190 -33.14945 1.00000 -33.14945 1.00000
+ 191 -33.14844 1.00000 -33.14844 1.00000
+ 192 -33.14419 1.00000 -33.14419 1.00000
+ 193 -33.14389 1.00000 -33.14389 1.00000
+ 194 -33.14265 1.00000 -33.14265 1.00000
+ 195 -33.14262 1.00000 -33.14262 1.00000
+ 196 -14.45362 1.00000 -14.45362 1.00000
+ 197 -14.10788 1.00000 -14.10788 1.00000
+ 198 -14.09796 1.00000 -14.09796 1.00000
+ 199 -14.07625 1.00000 -14.07625 1.00000
+ 200 -13.96801 1.00000 -13.96801 1.00000
+ 201 -13.91398 1.00000 -13.91398 1.00000
+ 202 -13.88634 1.00000 -13.88634 1.00000
+ 203 -13.84234 1.00000 -13.84234 1.00000
+ 204 -13.80685 1.00000 -13.80685 1.00000
+ 205 -13.80041 1.00000 -13.80041 1.00000
+ 206 -13.79825 1.00000 -13.79825 1.00000
+ 207 -13.74741 1.00000 -13.74741 1.00000
+ 208 -13.70030 1.00000 -13.70030 1.00000
+ 209 -13.63989 1.00000 -13.63989 1.00000
+ 210 -13.56717 1.00000 -13.56717 1.00000
+ 211 -13.55309 1.00000 -13.55309 1.00000
+ 212 -13.54815 1.00000 -13.54815 1.00000
+ 213 -13.50662 1.00000 -13.50662 1.00000
+ 214 -13.47193 1.00000 -13.47193 1.00000
+ 215 -13.44670 1.00000 -13.44670 1.00000
+ 216 -13.42524 1.00000 -13.42524 1.00000
+ 217 -13.40523 1.00000 -13.40523 1.00000
+ 218 -13.39671 1.00000 -13.39671 1.00000
+ 219 -13.31733 1.00000 -13.31733 1.00000
+ 220 -13.30420 1.00000 -13.30420 1.00000
+ 221 -13.30397 1.00000 -13.30397 1.00000
+ 222 -13.26687 1.00000 -13.26687 1.00000
+ 223 -13.24989 1.00000 -13.24989 1.00000
+ 224 -13.23847 1.00000 -13.23847 1.00000
+ 225 -13.19473 1.00000 -13.19473 1.00000
+ 226 -13.18181 1.00000 -13.18181 1.00000
+ 227 -13.17629 1.00000 -13.17629 1.00000
+ 228 -13.14311 1.00000 -13.14311 1.00000
+ 229 -13.13350 1.00000 -13.13350 1.00000
+ 230 -13.12848 1.00000 -13.12848 1.00000
+ 231 -13.12228 1.00000 -13.12228 1.00000
+ 232 -13.11477 1.00000 -13.11477 1.00000
+ 233 -13.10087 1.00000 -13.10087 1.00000
+ 234 -13.09860 1.00000 -13.09860 1.00000
+ 235 -13.08567 1.00000 -13.08567 1.00000
+ 236 -13.08192 1.00000 -13.08192 1.00000
+ 237 -13.05893 1.00000 -13.05893 1.00000
+ 238 -13.05214 1.00000 -13.05214 1.00000
+ 239 -13.04648 1.00000 -13.04648 1.00000
+ 240 -13.04021 1.00000 -13.04021 1.00000
+ 241 -13.03118 1.00000 -13.03118 1.00000
+ 242 -13.02690 1.00000 -13.02690 1.00000
+ 243 -0.09315 1.00000 -0.09315 1.00000
+ 244 0.43387 1.00000 0.43387 1.00000
+ 245 0.43573 1.00000 0.43573 1.00000
+ 246 0.44199 1.00000 0.44199 1.00000
+ 247 0.44207 1.00000 0.44207 1.00000
+ 248 0.86348 1.00000 0.86348 1.00000
+ 249 0.86824 1.00000 0.86824 1.00000
+ 250 0.87082 1.00000 0.87082 1.00000
+ 251 1.30306 1.00000 1.30306 1.00000
+ 252 1.31426 1.00000 1.31426 1.00000
+ 253 1.32844 1.00000 1.32844 1.00000
+ 254 1.42423 1.00000 1.42423 1.00000
+ 255 1.43092 1.00000 1.43092 1.00000
+ 256 1.44436 1.00000 1.44436 1.00000
+ 257 1.44454 1.00000 1.44454 1.00000
+ 258 1.44813 1.00000 1.44813 1.00000
+ 259 1.53308 1.00000 1.53308 1.00000
+ 260 1.53620 1.00000 1.53620 1.00000
+ 261 1.59593 1.00000 1.59593 1.00000
+ 262 1.63198 1.00000 1.63198 1.00000
+ 263 1.67352 1.00000 1.67352 1.00000
+ 264 1.69172 1.00000 1.69172 1.00000
+ 265 1.69564 1.00000 1.69564 1.00000
+ 266 1.71500 1.00000 1.71500 1.00000
+ 267 1.72586 1.00000 1.72586 1.00000
+ 268 1.73985 1.00000 1.73985 1.00000
+ 269 1.73998 1.00000 1.73998 1.00000
+ 270 1.76384 1.00000 1.76384 1.00000
+ 271 1.78472 1.00000 1.78472 1.00000
+ 272 1.79239 1.00000 1.79239 1.00000
+ 273 1.87209 1.00000 1.87209 1.00000
+ 274 1.89035 1.00000 1.89035 1.00000
+ 275 1.89811 1.00000 1.89811 1.00000
+ 276 1.97563 1.00000 1.97563 1.00000
+ 277 2.01069 1.00000 2.01069 1.00000
+ 278 2.06313 1.00000 2.06313 1.00000
+ 279 2.17387 1.00000 2.17387 1.00000
+ 280 2.25340 1.00000 2.25340 1.00000
+ 281 2.28813 1.00000 2.28813 1.00000
+ 282 2.29659 1.00000 2.29659 1.00000
+ 283 2.29671 1.00000 2.29671 1.00000
+ 284 2.37340 1.00000 2.37340 1.00000
+ 285 2.53193 1.00000 2.53193 1.00000
+ 286 2.53989 1.00000 2.53989 1.00000
+ 287 2.54135 1.00000 2.54135 1.00000
+ 288 2.54227 1.00000 2.54227 1.00000
+ 289 2.59622 1.00000 2.59622 1.00000
+ 290 2.60871 1.00000 2.60871 1.00000
+ 291 2.62068 1.00000 2.62068 1.00000
+ 292 2.69120 1.00000 2.69120 1.00000
+ 293 2.73062 1.00000 2.73062 1.00000
+ 294 2.75557 1.00000 2.75557 1.00000
+ 295 2.76944 1.00000 2.76944 1.00000
+ 296 2.78189 1.00000 2.78189 1.00000
+ 297 2.86871 1.00000 2.86871 1.00000
+ 298 2.88534 1.00000 2.88534 1.00000
+ 299 2.94537 1.00000 2.94537 1.00000
+ 300 3.03623 1.00000 3.03623 1.00000
+ 301 3.06663 1.00000 3.06663 1.00000
+ 302 3.13327 1.00000 3.13327 1.00000
+ 303 3.18003 1.00000 3.18003 1.00000
+ 304 3.30645 1.00000 3.30645 1.00000
+ 305 3.32085 1.00000 3.32085 1.00000
+ 306 3.35125 1.00000 3.35125 1.00000
+ 307 3.35246 1.00000 3.35246 1.00000
+ 308 3.36326 1.00000 3.36326 1.00000
+ 309 3.58180 1.00000 3.58180 1.00000
+ 310 3.59560 1.00000 3.59560 1.00000
+ 311 3.70545 1.00000 3.70545 1.00000
+ 312 3.74874 1.00000 3.74874 1.00000
+ 313 3.76540 1.00000 3.76540 1.00000
+ 314 3.98491 1.00000 3.98491 1.00000
+ 315 4.02704 1.00000 4.02704 1.00000
+ 316 4.03060 1.00000 4.03060 1.00000
+ 317 4.03925 1.00000 4.03925 1.00000
+ 318 4.09480 1.00000 4.09480 1.00000
+ 319 4.12492 1.00000 4.12492 1.00000
+ 320 4.20706 1.00000 4.20706 1.00000
+ 321 4.20725 1.00000 4.20725 1.00000
+ 322 4.20767 1.00000 4.20767 1.00000
+ 323 4.22254 1.00000 4.22254 1.00000
+ 324 4.22952 1.00000 4.22952 1.00000
+ 325 4.23299 1.00000 4.23299 1.00000
+ 326 4.27722 1.00000 4.27722 1.00000
+ 327 4.28831 1.00000 4.28831 1.00000
+ 328 4.32054 1.00000 4.32054 1.00000
+ 329 4.32762 1.00000 4.32762 1.00000
+ 330 4.33335 1.00000 4.33335 1.00000
+ 331 4.35477 1.00000 4.35477 1.00000
+ 332 4.35700 1.00000 4.35700 1.00000
+ 333 4.36762 1.00000 4.36762 1.00000
+ 334 4.38392 1.00000 4.38392 1.00000
+ 335 4.40198 1.00000 4.40198 1.00000
+ 336 4.40963 1.00000 4.40963 1.00000
+ 337 4.41312 1.00000 4.41312 1.00000
+ 338 4.45258 0.99999 4.45258 0.99999
+ 339 4.47213 0.99999 4.47213 0.99999
+ 340 4.49206 0.99999 4.49206 0.99999
+ 341 4.49430 0.99999 4.49430 0.99999
+ 342 4.51380 0.99999 4.51380 0.99999
+ 343 4.51680 0.99999 4.51680 0.99999
+ 344 4.55461 0.99999 4.55461 0.99999
+ 345 4.56904 0.99998 4.56904 0.99998
+ 346 4.59095 0.99998 4.59095 0.99998
+ 347 4.65831 0.99996 4.65831 0.99996
+ 348 4.67439 0.99995 4.67439 0.99995
+ 349 4.71127 0.99993 4.71127 0.99993
+ 350 4.71582 0.99993 4.71582 0.99993
+ 351 4.72260 0.99992 4.72260 0.99992
+ 352 4.72293 0.99992 4.72293 0.99992
+ 353 4.77866 0.99986 4.77866 0.99986
+ 354 4.81155 0.99981 4.81155 0.99981
+ 355 4.81249 0.99980 4.81249 0.99980
+ 356 4.81977 0.99979 4.81977 0.99979
+ 357 4.82741 0.99977 4.82741 0.99977
+ 358 4.83913 0.99975 4.83913 0.99975
+ 359 4.84695 0.99972 4.84695 0.99972
+ 360 4.87576 0.99963 4.87576 0.99963
+ 361 4.88905 0.99958 4.88905 0.99958
+ 362 4.89946 0.99953 4.89946 0.99953
+ 363 4.92679 0.99939 4.92679 0.99939
+ 364 4.94216 0.99929 4.94216 0.99929
+ 365 4.96825 0.99907 4.96825 0.99907
+ 366 4.98115 0.99895 4.98115 0.99895
+ 367 4.99289 0.99882 4.99289 0.99882
+ 368 5.00095 0.99872 5.00095 0.99872
+ 369 5.00735 0.99863 5.00735 0.99863
+ 370 5.08691 0.99697 5.08691 0.99697
+ 371 5.09873 0.99660 5.09873 0.99660
+ 372 5.10754 0.99628 5.10754 0.99628
+ 373 5.17895 0.99244 5.17895 0.99244
+ 374 5.21043 0.98967 5.21043 0.98967
+ 375 5.22262 0.98835 5.22262 0.98835
+ 376 5.28825 0.97777 5.28825 0.97777
+ 377 5.31002 0.97252 5.31002 0.97252
+ 378 5.32595 0.96792 5.32595 0.96792
+ 379 5.40081 0.93453 5.40081 0.93453
+ 380 5.47147 0.87564 5.47147 0.87564
+ 381 5.47821 0.86811 5.47821 0.86811
+ 382 5.47839 0.86791 5.47839 0.86791
+ 383 5.53139 0.79455 5.53139 0.79455
+ 384 5.53346 0.79115 5.53346 0.79115
+ 385 8.91126 0.00000 8.91126 0.00000
+ 386 8.91735 0.00000 8.91735 0.00000
+ 387 8.95386 0.00000 8.95386 0.00000
+ 388 9.32432 0.00000 9.32432 0.00000
+ 389 11.79462 0.00000 11.79462 0.00000
+ 390 12.08991 0.00000 12.08991 0.00000
+ 391 12.18194 0.00000 12.18194 0.00000
+ 392 12.23756 0.00000 12.23756 0.00000
+ 393 12.48315 0.00000 12.48315 0.00000
+ 394 12.71045 0.00000 12.71045 0.00000
+ 395 12.83352 0.00000 12.83352 0.00000
+ 396 12.83914 0.00000 12.83914 0.00000
+ 397 12.84152 0.00000 12.84152 0.00000
+ 398 13.02356 0.00000 13.02356 0.00000
+ 399 13.05731 0.00000 13.05731 0.00000
+ 400 13.06519 0.00000 13.06519 0.00000
+ 401 13.32442 0.00000 13.32442 0.00000
+ 402 13.42384 0.00000 13.42384 0.00000
+ 403 13.59641 0.00000 13.59641 0.00000
+ 404 13.66324 0.00000 13.66324 0.00000
+ 405 13.68042 0.00000 13.68042 0.00000
+ 406 13.71949 0.00000 13.71949 0.00000
+ 407 13.75824 0.00000 13.75824 0.00000
+ 408 13.82278 0.00000 13.82278 0.00000
+ 409 14.11194 0.00000 14.11194 0.00000
+ 410 14.26631 0.00000 14.26631 0.00000
+ 411 14.31648 0.00000 14.31648 0.00000
+ 412 14.34213 0.00000 14.34213 0.00000
+ 413 14.50000 0.00000 14.50000 0.00000
+ 414 14.68056 0.00000 14.68056 0.00000
+ 415 14.73946 0.00000 14.73946 0.00000
+ 416 14.75602 0.00000 14.75602 0.00000
+ 417 14.78340 0.00000 14.78340 0.00000
+ 418 14.91724 0.00000 14.91724 0.00000
+ 419 14.97105 0.00000 14.97105 0.00000
+ 420 14.98497 0.00000 14.98497 0.00000
+ 421 15.16224 0.00000 15.16224 0.00000
+ 422 15.27781 0.00000 15.27781 0.00000
+ 423 15.28092 0.00000 15.28092 0.00000
+ 424 15.30087 0.00000 15.30087 0.00000
+ 425 15.38099 0.00000 15.38099 0.00000
+ 426 15.44591 0.00000 15.44591 0.00000
+ 427 15.45201 0.00000 15.45201 0.00000
+ 428 15.53726 0.00000 15.53726 0.00000
+ 429 15.57870 0.00000 15.57870 0.00000
+ 430 15.68474 0.00000 15.68474 0.00000
+ 431 15.75013 0.00000 15.75013 0.00000
+ 432 15.75554 0.00000 15.75554 0.00000
+ 433 15.78383 0.00000 15.78383 0.00000
+ 434 15.83442 0.00000 15.83442 0.00000
+ 435 15.85792 0.00000 15.85792 0.00000
+ 436 16.00265 0.00000 16.00265 0.00000
+ 437 16.09992 0.00000 16.09992 0.00000
+ 438 16.17747 0.00000 16.17747 0.00000
+ 439 16.22098 0.00000 16.22098 0.00000
+ 440 16.32777 0.00000 16.32777 0.00000
+ 441 16.33411 0.00000 16.33411 0.00000
+ 442 16.39591 0.00000 16.39591 0.00000
+ 443 16.44798 0.00000 16.44798 0.00000
+ 444 16.55562 0.00000 16.55562 0.00000
+ 445 16.60989 0.00000 16.60989 0.00000
+ 446 16.63536 0.00000 16.63536 0.00000
+ 447 16.66669 0.00000 16.66669 0.00000
+ 448 16.70997 0.00000 16.70997 0.00000
+ 449 16.80959 0.00000 16.80959 0.00000
+ 450 16.94478 0.00000 16.94478 0.00000
+ 451 17.02693 0.00000 17.02693 0.00000
+ 452 17.03525 0.00000 17.03525 0.00000
+ 453 17.12857 0.00000 17.12857 0.00000
+ 454 17.13112 0.00000 17.13112 0.00000
+ 455 17.16190 0.00000 17.16190 0.00000
+ 456 17.19614 0.00000 17.19614 0.00000
+ 457 17.24758 0.00000 17.24758 0.00000
+ 458 17.25126 0.00000 17.25126 0.00000
+ 459 17.37730 0.00000 17.37730 0.00000
+ 460 17.44722 0.00000 17.44722 0.00000
+ 461 17.47076 0.00000 17.47076 0.00000
+ 462 17.66460 0.00000 17.66460 0.00000
+ 463 17.70606 0.00000 17.70606 0.00000
+ 464 17.83385 0.00000 17.83385 0.00000
+
+Fermi level: 5.66665
+
+Gap: 3.378 eV
+Transition (v -> c):
+ (s=0, k=0, n=384, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=385, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03636 -0.12613 -0.24010
+ 1 Mg -0.01719 -0.00810 0.00136
+ 2 Mg -0.08037 0.17013 -0.18392
+ 3 Mg 0.04225 -0.05066 -0.24683
+ 4 Mg 0.01719 0.00810 -0.00136
+ 5 Mg -0.00627 -0.01294 -0.00282
+ 6 Mg -0.03636 0.12613 0.24010
+ 7 Mg -0.12463 0.14130 0.18492
+ 8 Mg -0.00408 0.01119 0.00854
+ 9 Mg -0.04225 0.05066 0.24683
+ 10 Mg -0.16340 0.06367 0.19704
+ 11 Mg 0.08037 -0.17013 0.18392
+ 12 Mg -0.13240 -0.18174 0.20720
+ 13 Mg -0.22872 -0.12995 0.01943
+ 14 Mg 0.01256 0.00239 0.02349
+ 15 Mg 0.04494 -0.21021 0.13617
+ 16 Mg -0.17962 -0.19272 -0.01696
+ 17 Mg 0.18502 0.16355 0.11788
+ 18 Mg 0.00768 0.29642 0.10467
+ 19 Mg -0.14359 0.19354 -0.08171
+ 20 Mg 0.15100 0.03864 0.28535
+ 21 Mg -1.76688 1.52580 3.69785
+ 22 Mg -0.28386 0.11138 0.02260
+ 23 Mg 0.15525 -0.15747 0.14259
+ 24 Mg 1.77557 -3.31040 2.20270
+ 25 Mg -3.55869 -2.42599 -0.75786
+ 26 Mg -0.01177 0.00320 0.01463
+ 27 Mg 0.14359 -0.19354 0.08171
+ 28 Mg -0.00768 -0.29642 -0.10467
+ 29 Mg 0.17962 0.19272 0.01696
+ 30 Mg -0.04494 0.21021 -0.13617
+ 31 Mg -0.01256 -0.00239 -0.02349
+ 32 Mg 0.21268 0.09375 0.10610
+ 33 Mg 3.55869 2.42599 0.75786
+ 34 Mg -1.77557 3.31040 -2.20270
+ 35 Mg 0.28386 -0.11138 -0.02260
+ 36 Mg 1.76688 -1.52580 -3.69785
+ 37 Mg -0.15100 -0.03864 -0.28535
+ 38 Mg 0.00408 -0.01119 -0.00854
+ 39 Mg 0.12463 -0.14130 -0.18492
+ 40 Mg 0.01177 -0.00320 -0.01463
+ 41 Mg 0.00627 0.01294 0.00282
+ 42 Mg 0.22872 0.12995 -0.01943
+ 43 Mg 0.13240 0.18174 -0.20720
+ 44 Mg -0.21268 -0.09375 -0.10610
+ 45 Mg 0.16340 -0.06367 -0.19704
+ 46 Mg -0.18502 -0.16355 -0.11788
+ 47 Mg -0.15525 0.15747 -0.14259
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O -0.05516 -0.11144 -0.03467
+ 50 O 0.10159 0.04710 0.00182
+ 51 O -0.76649 0.12441 -0.41312
+ 52 O -0.09300 0.06634 -0.01315
+ 53 O 0.11441 0.01934 -0.06316
+ 54 O -0.00000 0.00000 0.00000
+ 55 O 0.55223 -0.67874 -0.23397
+ 56 O 0.09300 -0.06634 0.01315
+ 57 O -0.07562 -0.07408 0.05704
+ 58 O 0.76777 0.12978 -0.42385
+ 59 O 0.00000 0.00000 0.00000
+ 60 O 0.29777 0.82241 -0.23527
+ 61 O -0.10159 -0.04710 -0.00182
+ 62 O -0.10383 0.04375 0.04202
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.05516 0.11144 0.03467
+ 65 O -0.02716 -0.00459 0.01499
+ 66 O -0.29777 -0.82241 0.23527
+ 67 O -0.04377 0.10461 -0.04725
+ 68 O -0.02226 -0.03179 -0.11745
+ 69 O 0.76649 -0.12441 0.41312
+ 70 O -0.01684 -0.00285 0.00929
+ 71 O -0.55223 0.67874 0.23397
+ 72 O 0.28075 0.56543 0.68168
+ 73 O 0.07807 0.04122 0.08664
+ 74 O -0.11441 -0.01934 0.06316
+ 75 O -0.02713 0.09753 0.08009
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.01879 -0.08523 0.07487
+ 78 O -0.07807 -0.04122 -0.08664
+ 79 O -0.28075 -0.56543 -0.68168
+ 80 O -0.76777 -0.12978 0.42385
+ 81 O -0.00960 -0.25559 0.84156
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O 0.06123 -0.01958 -0.09171
+ 84 O 0.02226 0.03179 0.11745
+ 85 O 0.04377 -0.10461 0.04725
+ 86 O 0.00000 0.00000 -0.00000
+ 87 O 0.02716 0.00459 -0.01499
+ 88 O -0.06123 0.01958 0.09171
+ 89 O 0.10383 -0.04375 -0.04202
+ 90 O -0.00000 0.00000 0.00000
+ 91 O 0.01684 0.00285 -0.00929
+ 92 O 0.01879 0.08523 -0.07487
+ 93 O 0.07562 0.07408 -0.05704
+ 94 O 0.02713 -0.09753 -0.08009
+ 95 O 0.00960 0.25559 -0.84156
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MggO
+ OMggO OMgMO
+ Mg Mg OMgg MO Mg
+ Mg OMOO Mg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.292913 0.138541 7.813309 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.579251 -2.179437 7.116373 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.161972 5.240768 7.818144 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434123 2.900402 7.101907 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.860526 0.145813 7.827644 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.719348 0.580469 6.404993 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.574188 -2.172164 7.130708 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006805 -1.735819 5.705345 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578886 -1.307003 4.270090 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.003327 5.234091 7.842110 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.586678 5.670257 6.417221 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.724521 2.893725 7.125874 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.868263 3.328608 5.706984 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.861447 3.767839 4.269247 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437821 0.581880 6.405509 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.863698 1.004839 4.990340 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.730537 1.442155 3.555991 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.168437 -1.733656 5.698546 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578633 -1.287514 4.276773 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.008321 -0.860254 2.839679 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.588289 5.667613 6.423829 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.117112 6.201731 5.226256 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.597282 6.544241 3.559584 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.304830 3.329877 5.701408 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.836592 3.557197 4.416009 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.095156 4.051992 2.796385 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.014672 1.017023 4.982285 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.445772 1.441289 3.564900 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858818 1.868549 2.127806 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.167988 -0.861119 2.848588 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.573752 -0.423804 1.414239 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.000371 -0.000844 -0.000930 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.168464 6.108283 4.987010 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.813881 6.697160 3.608194 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.117867 7.191955 1.988570 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.316008 4.204910 2.844995 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.835837 4.547420 1.178323 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.869564 5.081539 -0.019250 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.016337 1.888038 2.134489 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.444256 2.316854 0.699234 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.735131 -0.435988 1.422293 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156799 0.000566 -0.000414 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.169630 6.981313 2.135332 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.586989 7.420543 0.697595 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.862614 4.640868 1.417569 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.305403 5.078894 -0.012642 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.581365 2.314691 0.706033 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.726247 7.419275 0.703171 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.293188 -0.152145 4.623150 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.297797 7.698293 3.912946 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.390862 4.946455 4.600108 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.150477 2.619135 3.912809 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.852326 -0.144069 4.621645 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.826196 7.657491 3.899883 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.880600 8.130017 2.491770 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.291834 8.565454 1.070716 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.672219 4.946660 4.599855 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.017746 2.664490 3.899829 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.733280 3.050858 2.491633 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.149744 3.489097 1.070443 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.855738 0.733180 1.781429 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.873497 1.161833 0.356585 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.700979 8.084662 2.504750 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859307 8.571721 1.067976 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.717491 6.389216 8.176102 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.672137 5.802696 1.804471 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014425 6.245940 0.356425 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.544921 3.091660 2.504696 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.016982 3.520506 1.108692 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.583153 1.310148 8.189040 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.289777 0.725105 1.782934 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717137 1.168075 0.361067 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.438254 6.385812 8.188318 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.291748 6.824345 6.754977 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.701743 7.228645 5.295887 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.390944 5.802491 1.804724 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859060 6.230547 0.407117 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.576905 1.308118 8.183396 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.157410 1.745277 6.767915 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.578032 2.177430 5.336603 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.436047 -0.580798 6.047994 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.860545 6.826374 6.760621 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.431018 7.260054 5.334136 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295700 4.503211 6.048154 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.000804 1.748681 6.755699 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.573108 2.183697 5.333863 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720314 -0.587040 6.043512 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859665 4.518604 5.997462 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:07:10 48.299038 -1.69 -0.0000
+iter: 2 19:07:14 48.352419 -2.90 -2.49 -0.0000
+iter: 3 19:07:19 48.543559c -3.02 -2.53 -0.0000
+iter: 4 19:07:23 48.534606c -4.15 -2.70 -0.0000
+iter: 5 19:07:28 48.543932c -4.07 -2.75 -0.0000
+iter: 6 19:07:32 48.553023c -3.97 -2.92 -0.0000
+iter: 7 19:07:37 48.564540c -4.57 -3.17 -0.0000
+iter: 8 19:07:41 48.566267c -5.81 -3.51 -0.0000
+iter: 9 19:07:46 48.565574c -5.21 -3.58 -0.0000
+iter: 10 19:07:50 48.564900c -5.92 -3.94 -0.0000
+iter: 11 19:07:55 48.565225c -6.40 -4.01c -0.0000
+iter: 12 19:07:59 48.564966c -6.87 -4.14c -0.0000
+iter: 13 19:08:04 48.565530c -6.51 -4.25c -0.0000
+iter: 14 19:08:08 48.565888c -6.72 -4.40c -0.0000
+iter: 15 19:08:12 48.565766c -8.19c -4.73c -0.0000
+
+Converged after 15 iterations.
+
+Dipole moment: (0.926250, -1.792129, 1.129104) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1311.458439
+Potential: +1819.472135
+External: +0.000000
+XC: -470.801823
+Entropy (-ST): -0.244543
+Local: +11.476164
+SIC: +0.000000
+--------------------------
+Free energy: +48.443494
+Extrapolated: +48.565766
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.90264 1.00000 -71.90264 1.00000
+ 1 -67.24296 1.00000 -67.24296 1.00000
+ 2 -67.24269 1.00000 -67.24269 1.00000
+ 3 -67.23217 1.00000 -67.23217 1.00000
+ 4 -67.23202 1.00000 -67.23202 1.00000
+ 5 -67.23183 1.00000 -67.23183 1.00000
+ 6 -67.23120 1.00000 -67.23120 1.00000
+ 7 -66.67045 1.00000 -66.67045 1.00000
+ 8 -66.66906 1.00000 -66.66906 1.00000
+ 9 -66.66860 1.00000 -66.66860 1.00000
+ 10 -66.66788 1.00000 -66.66788 1.00000
+ 11 -66.65762 1.00000 -66.65762 1.00000
+ 12 -66.65661 1.00000 -66.65661 1.00000
+ 13 -66.65619 1.00000 -66.65619 1.00000
+ 14 -66.65613 1.00000 -66.65613 1.00000
+ 15 -66.65328 1.00000 -66.65328 1.00000
+ 16 -66.65297 1.00000 -66.65297 1.00000
+ 17 -66.65255 1.00000 -66.65255 1.00000
+ 18 -66.65221 1.00000 -66.65221 1.00000
+ 19 -66.62508 1.00000 -66.62508 1.00000
+ 20 -66.62382 1.00000 -66.62382 1.00000
+ 21 -66.62338 1.00000 -66.62338 1.00000
+ 22 -66.62272 1.00000 -66.62272 1.00000
+ 23 -66.61467 1.00000 -66.61467 1.00000
+ 24 -66.61424 1.00000 -66.61424 1.00000
+ 25 -66.61373 1.00000 -66.61373 1.00000
+ 26 -66.61362 1.00000 -66.61362 1.00000
+ 27 -66.61251 1.00000 -66.61251 1.00000
+ 28 -66.61244 1.00000 -66.61244 1.00000
+ 29 -66.58584 1.00000 -66.58584 1.00000
+ 30 -66.58449 1.00000 -66.58449 1.00000
+ 31 -66.58439 1.00000 -66.58439 1.00000
+ 32 -66.58335 1.00000 -66.58335 1.00000
+ 33 -66.58335 1.00000 -66.58335 1.00000
+ 34 -66.58272 1.00000 -66.58272 1.00000
+ 35 -66.58267 1.00000 -66.58267 1.00000
+ 36 -66.58248 1.00000 -66.58248 1.00000
+ 37 -66.58236 1.00000 -66.58236 1.00000
+ 38 -66.58217 1.00000 -66.58217 1.00000
+ 39 -66.41468 1.00000 -66.41468 1.00000
+ 40 -66.41444 1.00000 -66.41444 1.00000
+ 41 -66.37607 1.00000 -66.37607 1.00000
+ 42 -66.37521 1.00000 -66.37521 1.00000
+ 43 -66.37449 1.00000 -66.37449 1.00000
+ 44 -66.37413 1.00000 -66.37413 1.00000
+ 45 -66.33261 1.00000 -66.33261 1.00000
+ 46 -66.33222 1.00000 -66.33222 1.00000
+ 47 -66.33174 1.00000 -66.33174 1.00000
+ 48 -66.33171 1.00000 -66.33171 1.00000
+ 49 -38.63723 1.00000 -38.63723 1.00000
+ 50 -38.63654 1.00000 -38.63654 1.00000
+ 51 -38.63296 1.00000 -38.63296 1.00000
+ 52 -34.09107 1.00000 -34.09107 1.00000
+ 53 -34.08649 1.00000 -34.08649 1.00000
+ 54 -34.07913 1.00000 -34.07913 1.00000
+ 55 -34.07539 1.00000 -34.07539 1.00000
+ 56 -34.07472 1.00000 -34.07472 1.00000
+ 57 -34.07449 1.00000 -34.07449 1.00000
+ 58 -33.93435 1.00000 -33.93435 1.00000
+ 59 -33.93367 1.00000 -33.93367 1.00000
+ 60 -33.93240 1.00000 -33.93240 1.00000
+ 61 -33.93121 1.00000 -33.93121 1.00000
+ 62 -33.92622 1.00000 -33.92622 1.00000
+ 63 -33.92179 1.00000 -33.92179 1.00000
+ 64 -33.92127 1.00000 -33.92127 1.00000
+ 65 -33.92079 1.00000 -33.92079 1.00000
+ 66 -33.92070 1.00000 -33.92070 1.00000
+ 67 -33.92009 1.00000 -33.92009 1.00000
+ 68 -33.91921 1.00000 -33.91921 1.00000
+ 69 -33.91627 1.00000 -33.91627 1.00000
+ 70 -33.44145 1.00000 -33.44145 1.00000
+ 71 -33.43446 1.00000 -33.43446 1.00000
+ 72 -33.43193 1.00000 -33.43193 1.00000
+ 73 -33.43182 1.00000 -33.43182 1.00000
+ 74 -33.42880 1.00000 -33.42880 1.00000
+ 75 -33.42827 1.00000 -33.42827 1.00000
+ 76 -33.42736 1.00000 -33.42736 1.00000
+ 77 -33.42353 1.00000 -33.42353 1.00000
+ 78 -33.42013 1.00000 -33.42013 1.00000
+ 79 -33.41739 1.00000 -33.41739 1.00000
+ 80 -33.41519 1.00000 -33.41519 1.00000
+ 81 -33.41509 1.00000 -33.41509 1.00000
+ 82 -33.41428 1.00000 -33.41428 1.00000
+ 83 -33.41211 1.00000 -33.41211 1.00000
+ 84 -33.40913 1.00000 -33.40913 1.00000
+ 85 -33.40415 1.00000 -33.40415 1.00000
+ 86 -33.40359 1.00000 -33.40359 1.00000
+ 87 -33.40163 1.00000 -33.40163 1.00000
+ 88 -33.40052 1.00000 -33.40052 1.00000
+ 89 -33.39830 1.00000 -33.39830 1.00000
+ 90 -33.39732 1.00000 -33.39732 1.00000
+ 91 -33.39312 1.00000 -33.39312 1.00000
+ 92 -33.39280 1.00000 -33.39280 1.00000
+ 93 -33.39199 1.00000 -33.39199 1.00000
+ 94 -33.39155 1.00000 -33.39155 1.00000
+ 95 -33.38996 1.00000 -33.38996 1.00000
+ 96 -33.38610 1.00000 -33.38610 1.00000
+ 97 -33.38559 1.00000 -33.38559 1.00000
+ 98 -33.38482 1.00000 -33.38482 1.00000
+ 99 -33.38300 1.00000 -33.38300 1.00000
+ 100 -33.38275 1.00000 -33.38275 1.00000
+ 101 -33.38215 1.00000 -33.38215 1.00000
+ 102 -33.37958 1.00000 -33.37958 1.00000
+ 103 -33.37796 1.00000 -33.37796 1.00000
+ 104 -33.37772 1.00000 -33.37772 1.00000
+ 105 -33.37626 1.00000 -33.37626 1.00000
+ 106 -33.37621 1.00000 -33.37621 1.00000
+ 107 -33.37383 1.00000 -33.37383 1.00000
+ 108 -33.37341 1.00000 -33.37341 1.00000
+ 109 -33.37289 1.00000 -33.37289 1.00000
+ 110 -33.37146 1.00000 -33.37146 1.00000
+ 111 -33.36941 1.00000 -33.36941 1.00000
+ 112 -33.36893 1.00000 -33.36893 1.00000
+ 113 -33.36425 1.00000 -33.36425 1.00000
+ 114 -33.36190 1.00000 -33.36190 1.00000
+ 115 -33.36012 1.00000 -33.36012 1.00000
+ 116 -33.35628 1.00000 -33.35628 1.00000
+ 117 -33.35612 1.00000 -33.35612 1.00000
+ 118 -33.35303 1.00000 -33.35303 1.00000
+ 119 -33.35303 1.00000 -33.35303 1.00000
+ 120 -33.35169 1.00000 -33.35169 1.00000
+ 121 -33.34936 1.00000 -33.34936 1.00000
+ 122 -33.34847 1.00000 -33.34847 1.00000
+ 123 -33.34692 1.00000 -33.34692 1.00000
+ 124 -33.34639 1.00000 -33.34639 1.00000
+ 125 -33.34624 1.00000 -33.34624 1.00000
+ 126 -33.34547 1.00000 -33.34547 1.00000
+ 127 -33.34483 1.00000 -33.34483 1.00000
+ 128 -33.34359 1.00000 -33.34359 1.00000
+ 129 -33.34273 1.00000 -33.34273 1.00000
+ 130 -33.34193 1.00000 -33.34193 1.00000
+ 131 -33.34132 1.00000 -33.34132 1.00000
+ 132 -33.34100 1.00000 -33.34100 1.00000
+ 133 -33.34014 1.00000 -33.34014 1.00000
+ 134 -33.33963 1.00000 -33.33963 1.00000
+ 135 -33.33927 1.00000 -33.33927 1.00000
+ 136 -33.33900 1.00000 -33.33900 1.00000
+ 137 -33.33896 1.00000 -33.33896 1.00000
+ 138 -33.33890 1.00000 -33.33890 1.00000
+ 139 -33.33641 1.00000 -33.33641 1.00000
+ 140 -33.33316 1.00000 -33.33316 1.00000
+ 141 -33.33306 1.00000 -33.33306 1.00000
+ 142 -33.33010 1.00000 -33.33010 1.00000
+ 143 -33.32942 1.00000 -33.32942 1.00000
+ 144 -33.32704 1.00000 -33.32704 1.00000
+ 145 -33.32421 1.00000 -33.32421 1.00000
+ 146 -33.32290 1.00000 -33.32290 1.00000
+ 147 -33.32247 1.00000 -33.32247 1.00000
+ 148 -33.32010 1.00000 -33.32010 1.00000
+ 149 -33.31915 1.00000 -33.31915 1.00000
+ 150 -33.31736 1.00000 -33.31736 1.00000
+ 151 -33.31564 1.00000 -33.31564 1.00000
+ 152 -33.31496 1.00000 -33.31496 1.00000
+ 153 -33.31441 1.00000 -33.31441 1.00000
+ 154 -33.31040 1.00000 -33.31040 1.00000
+ 155 -33.30958 1.00000 -33.30958 1.00000
+ 156 -33.30953 1.00000 -33.30953 1.00000
+ 157 -33.30591 1.00000 -33.30591 1.00000
+ 158 -33.30589 1.00000 -33.30589 1.00000
+ 159 -33.30471 1.00000 -33.30471 1.00000
+ 160 -33.30288 1.00000 -33.30288 1.00000
+ 161 -33.29900 1.00000 -33.29900 1.00000
+ 162 -33.29753 1.00000 -33.29753 1.00000
+ 163 -33.29471 1.00000 -33.29471 1.00000
+ 164 -33.29449 1.00000 -33.29449 1.00000
+ 165 -33.29434 1.00000 -33.29434 1.00000
+ 166 -33.15411 1.00000 -33.15411 1.00000
+ 167 -33.15344 1.00000 -33.15344 1.00000
+ 168 -33.15339 1.00000 -33.15339 1.00000
+ 169 -33.15324 1.00000 -33.15324 1.00000
+ 170 -33.14651 1.00000 -33.14651 1.00000
+ 171 -33.14561 1.00000 -33.14561 1.00000
+ 172 -33.12930 1.00000 -33.12930 1.00000
+ 173 -33.12865 1.00000 -33.12865 1.00000
+ 174 -33.11934 1.00000 -33.11934 1.00000
+ 175 -33.11665 1.00000 -33.11665 1.00000
+ 176 -33.11621 1.00000 -33.11621 1.00000
+ 177 -33.11392 1.00000 -33.11392 1.00000
+ 178 -33.11363 1.00000 -33.11363 1.00000
+ 179 -33.11166 1.00000 -33.11166 1.00000
+ 180 -33.11122 1.00000 -33.11122 1.00000
+ 181 -33.10858 1.00000 -33.10858 1.00000
+ 182 -33.10163 1.00000 -33.10163 1.00000
+ 183 -33.10022 1.00000 -33.10022 1.00000
+ 184 -33.07022 1.00000 -33.07022 1.00000
+ 185 -33.06989 1.00000 -33.06989 1.00000
+ 186 -33.06884 1.00000 -33.06884 1.00000
+ 187 -33.06819 1.00000 -33.06819 1.00000
+ 188 -33.06571 1.00000 -33.06571 1.00000
+ 189 -33.06504 1.00000 -33.06504 1.00000
+ 190 -33.06480 1.00000 -33.06480 1.00000
+ 191 -33.06317 1.00000 -33.06317 1.00000
+ 192 -33.06202 1.00000 -33.06202 1.00000
+ 193 -33.06026 1.00000 -33.06026 1.00000
+ 194 -33.05951 1.00000 -33.05951 1.00000
+ 195 -33.05799 1.00000 -33.05799 1.00000
+ 196 -14.48151 1.00000 -14.48151 1.00000
+ 197 -14.14822 1.00000 -14.14822 1.00000
+ 198 -14.12741 1.00000 -14.12741 1.00000
+ 199 -14.12488 1.00000 -14.12488 1.00000
+ 200 -13.94929 1.00000 -13.94929 1.00000
+ 201 -13.91904 1.00000 -13.91904 1.00000
+ 202 -13.91469 1.00000 -13.91469 1.00000
+ 203 -13.87710 1.00000 -13.87710 1.00000
+ 204 -13.85416 1.00000 -13.85416 1.00000
+ 205 -13.82499 1.00000 -13.82499 1.00000
+ 206 -13.77023 1.00000 -13.77023 1.00000
+ 207 -13.76496 1.00000 -13.76496 1.00000
+ 208 -13.72922 1.00000 -13.72922 1.00000
+ 209 -13.70981 1.00000 -13.70981 1.00000
+ 210 -13.70274 1.00000 -13.70274 1.00000
+ 211 -13.68279 1.00000 -13.68279 1.00000
+ 212 -13.64591 1.00000 -13.64591 1.00000
+ 213 -13.62525 1.00000 -13.62525 1.00000
+ 214 -13.49164 1.00000 -13.49164 1.00000
+ 215 -13.42262 1.00000 -13.42262 1.00000
+ 216 -13.40354 1.00000 -13.40354 1.00000
+ 217 -13.36040 1.00000 -13.36040 1.00000
+ 218 -13.35062 1.00000 -13.35062 1.00000
+ 219 -13.33980 1.00000 -13.33980 1.00000
+ 220 -13.32321 1.00000 -13.32321 1.00000
+ 221 -13.31514 1.00000 -13.31514 1.00000
+ 222 -13.25161 1.00000 -13.25161 1.00000
+ 223 -13.23967 1.00000 -13.23967 1.00000
+ 224 -13.18970 1.00000 -13.18970 1.00000
+ 225 -13.16034 1.00000 -13.16034 1.00000
+ 226 -13.13260 1.00000 -13.13260 1.00000
+ 227 -13.09059 1.00000 -13.09059 1.00000
+ 228 -13.08647 1.00000 -13.08647 1.00000
+ 229 -13.05197 1.00000 -13.05197 1.00000
+ 230 -13.04152 1.00000 -13.04152 1.00000
+ 231 -13.03451 1.00000 -13.03451 1.00000
+ 232 -13.02676 1.00000 -13.02676 1.00000
+ 233 -13.01275 1.00000 -13.01275 1.00000
+ 234 -13.01153 1.00000 -13.01153 1.00000
+ 235 -12.99850 1.00000 -12.99850 1.00000
+ 236 -12.98879 1.00000 -12.98879 1.00000
+ 237 -12.96578 1.00000 -12.96578 1.00000
+ 238 -12.96515 1.00000 -12.96515 1.00000
+ 239 -12.93706 1.00000 -12.93706 1.00000
+ 240 -12.91252 1.00000 -12.91252 1.00000
+ 241 -12.88030 1.00000 -12.88030 1.00000
+ 242 -12.84449 1.00000 -12.84449 1.00000
+ 243 0.18787 1.00000 0.18787 1.00000
+ 244 0.39994 1.00000 0.39994 1.00000
+ 245 0.40582 1.00000 0.40582 1.00000
+ 246 0.40663 1.00000 0.40663 1.00000
+ 247 0.48963 1.00000 0.48963 1.00000
+ 248 0.90480 1.00000 0.90480 1.00000
+ 249 0.90788 1.00000 0.90788 1.00000
+ 250 0.91032 1.00000 0.91032 1.00000
+ 251 1.19146 1.00000 1.19146 1.00000
+ 252 1.20042 1.00000 1.20042 1.00000
+ 253 1.38737 1.00000 1.38737 1.00000
+ 254 1.40026 1.00000 1.40026 1.00000
+ 255 1.40460 1.00000 1.40460 1.00000
+ 256 1.47898 1.00000 1.47898 1.00000
+ 257 1.49858 1.00000 1.49858 1.00000
+ 258 1.51174 1.00000 1.51174 1.00000
+ 259 1.51225 1.00000 1.51225 1.00000
+ 260 1.53607 1.00000 1.53607 1.00000
+ 261 1.53946 1.00000 1.53946 1.00000
+ 262 1.54797 1.00000 1.54797 1.00000
+ 263 1.57527 1.00000 1.57527 1.00000
+ 264 1.67530 1.00000 1.67530 1.00000
+ 265 1.72732 1.00000 1.72732 1.00000
+ 266 1.74548 1.00000 1.74548 1.00000
+ 267 1.75886 1.00000 1.75886 1.00000
+ 268 1.76238 1.00000 1.76238 1.00000
+ 269 1.77016 1.00000 1.77016 1.00000
+ 270 1.77381 1.00000 1.77381 1.00000
+ 271 1.82802 1.00000 1.82802 1.00000
+ 272 1.83851 1.00000 1.83851 1.00000
+ 273 1.89636 1.00000 1.89636 1.00000
+ 274 1.90931 1.00000 1.90931 1.00000
+ 275 1.92323 1.00000 1.92323 1.00000
+ 276 1.97592 1.00000 1.97592 1.00000
+ 277 1.99998 1.00000 1.99998 1.00000
+ 278 2.07954 1.00000 2.07954 1.00000
+ 279 2.16624 1.00000 2.16624 1.00000
+ 280 2.18443 1.00000 2.18443 1.00000
+ 281 2.29808 1.00000 2.29808 1.00000
+ 282 2.30301 1.00000 2.30301 1.00000
+ 283 2.36625 1.00000 2.36625 1.00000
+ 284 2.37894 1.00000 2.37894 1.00000
+ 285 2.42912 1.00000 2.42912 1.00000
+ 286 2.50835 1.00000 2.50835 1.00000
+ 287 2.52118 1.00000 2.52118 1.00000
+ 288 2.55703 1.00000 2.55703 1.00000
+ 289 2.57013 1.00000 2.57013 1.00000
+ 290 2.66103 1.00000 2.66103 1.00000
+ 291 2.67590 1.00000 2.67590 1.00000
+ 292 2.71099 1.00000 2.71099 1.00000
+ 293 2.71516 1.00000 2.71516 1.00000
+ 294 2.72720 1.00000 2.72720 1.00000
+ 295 2.79814 1.00000 2.79814 1.00000
+ 296 2.80727 1.00000 2.80727 1.00000
+ 297 2.84775 1.00000 2.84775 1.00000
+ 298 2.93529 1.00000 2.93529 1.00000
+ 299 3.01648 1.00000 3.01648 1.00000
+ 300 3.05519 1.00000 3.05519 1.00000
+ 301 3.07232 1.00000 3.07232 1.00000
+ 302 3.15381 1.00000 3.15381 1.00000
+ 303 3.19149 1.00000 3.19149 1.00000
+ 304 3.22850 1.00000 3.22850 1.00000
+ 305 3.35743 1.00000 3.35743 1.00000
+ 306 3.36030 1.00000 3.36030 1.00000
+ 307 3.38851 1.00000 3.38851 1.00000
+ 308 3.40106 1.00000 3.40106 1.00000
+ 309 3.59743 1.00000 3.59743 1.00000
+ 310 3.62592 1.00000 3.62592 1.00000
+ 311 3.71578 1.00000 3.71578 1.00000
+ 312 3.75010 1.00000 3.75010 1.00000
+ 313 3.76074 1.00000 3.76074 1.00000
+ 314 3.93563 1.00000 3.93563 1.00000
+ 315 3.96349 1.00000 3.96349 1.00000
+ 316 4.04900 1.00000 4.04900 1.00000
+ 317 4.05314 1.00000 4.05314 1.00000
+ 318 4.07557 1.00000 4.07557 1.00000
+ 319 4.14750 1.00000 4.14750 1.00000
+ 320 4.14772 1.00000 4.14772 1.00000
+ 321 4.16080 1.00000 4.16080 1.00000
+ 322 4.18391 1.00000 4.18391 1.00000
+ 323 4.19212 1.00000 4.19212 1.00000
+ 324 4.20385 1.00000 4.20385 1.00000
+ 325 4.20484 1.00000 4.20484 1.00000
+ 326 4.21968 1.00000 4.21968 1.00000
+ 327 4.24861 1.00000 4.24861 1.00000
+ 328 4.27711 1.00000 4.27711 1.00000
+ 329 4.31466 1.00000 4.31466 1.00000
+ 330 4.31969 1.00000 4.31969 1.00000
+ 331 4.32266 1.00000 4.32266 1.00000
+ 332 4.37067 1.00000 4.37067 1.00000
+ 333 4.37428 1.00000 4.37428 1.00000
+ 334 4.37597 1.00000 4.37597 1.00000
+ 335 4.40072 1.00000 4.40072 1.00000
+ 336 4.40110 1.00000 4.40110 1.00000
+ 337 4.40519 1.00000 4.40519 1.00000
+ 338 4.46629 1.00000 4.46629 1.00000
+ 339 4.47586 1.00000 4.47586 1.00000
+ 340 4.50808 1.00000 4.50808 1.00000
+ 341 4.55145 1.00000 4.55145 1.00000
+ 342 4.56920 1.00000 4.56920 1.00000
+ 343 4.56954 1.00000 4.56954 1.00000
+ 344 4.57947 1.00000 4.57947 1.00000
+ 345 4.59939 1.00000 4.59939 1.00000
+ 346 4.60138 1.00000 4.60138 1.00000
+ 347 4.61351 1.00000 4.61351 1.00000
+ 348 4.63042 1.00000 4.63042 1.00000
+ 349 4.69775 0.99999 4.69775 0.99999
+ 350 4.71240 0.99999 4.71240 0.99999
+ 351 4.74281 0.99999 4.74281 0.99999
+ 352 4.75441 0.99999 4.75441 0.99999
+ 353 4.76333 0.99999 4.76333 0.99999
+ 354 4.82731 0.99998 4.82731 0.99998
+ 355 4.87633 0.99997 4.87633 0.99997
+ 356 4.88191 0.99996 4.88191 0.99996
+ 357 4.88459 0.99996 4.88459 0.99996
+ 358 4.89473 0.99996 4.89473 0.99996
+ 359 4.93261 0.99994 4.93261 0.99994
+ 360 4.93265 0.99994 4.93265 0.99994
+ 361 4.93854 0.99994 4.93854 0.99994
+ 362 4.95909 0.99992 4.95909 0.99992
+ 363 4.96827 0.99992 4.96827 0.99992
+ 364 4.97511 0.99991 4.97511 0.99991
+ 365 4.99602 0.99989 4.99602 0.99989
+ 366 4.99940 0.99989 4.99940 0.99989
+ 367 5.01291 0.99987 5.01291 0.99987
+ 368 5.01879 0.99986 5.01879 0.99986
+ 369 5.07497 0.99976 5.07497 0.99976
+ 370 5.10681 0.99967 5.10681 0.99967
+ 371 5.15269 0.99947 5.15269 0.99947
+ 372 5.19444 0.99920 5.19444 0.99920
+ 373 5.21155 0.99905 5.21155 0.99905
+ 374 5.22656 0.99889 5.22656 0.99889
+ 375 5.26843 0.99832 5.26843 0.99832
+ 376 5.29509 0.99781 5.29509 0.99781
+ 377 5.32231 0.99712 5.32231 0.99712
+ 378 5.33236 0.99682 5.33236 0.99682
+ 379 5.44029 0.99070 5.44029 0.99070
+ 380 5.51862 0.97987 5.51862 0.97987
+ 381 5.56490 0.96841 5.56490 0.96841
+ 382 5.58293 0.96240 5.58293 0.96240
+ 383 5.61856 0.94715 5.61856 0.94715
+ 384 6.06822 0.16651 6.06822 0.16651
+ 385 9.35642 0.00000 9.35642 0.00000
+ 386 9.50855 0.00000 9.50855 0.00000
+ 387 9.51135 0.00000 9.51135 0.00000
+ 388 9.54752 0.00000 9.54752 0.00000
+ 389 11.88091 0.00000 11.88091 0.00000
+ 390 12.05588 0.00000 12.05588 0.00000
+ 391 12.40423 0.00000 12.40423 0.00000
+ 392 12.44731 0.00000 12.44731 0.00000
+ 393 12.55947 0.00000 12.55947 0.00000
+ 394 12.64100 0.00000 12.64100 0.00000
+ 395 12.79427 0.00000 12.79427 0.00000
+ 396 12.80304 0.00000 12.80304 0.00000
+ 397 12.81202 0.00000 12.81202 0.00000
+ 398 12.96267 0.00000 12.96267 0.00000
+ 399 13.01298 0.00000 13.01298 0.00000
+ 400 13.02767 0.00000 13.02767 0.00000
+ 401 13.38834 0.00000 13.38834 0.00000
+ 402 13.40716 0.00000 13.40716 0.00000
+ 403 13.44889 0.00000 13.44889 0.00000
+ 404 13.46142 0.00000 13.46142 0.00000
+ 405 13.60892 0.00000 13.60892 0.00000
+ 406 13.84523 0.00000 13.84523 0.00000
+ 407 14.01244 0.00000 14.01244 0.00000
+ 408 14.07505 0.00000 14.07505 0.00000
+ 409 14.10162 0.00000 14.10162 0.00000
+ 410 14.18706 0.00000 14.18706 0.00000
+ 411 14.19873 0.00000 14.19873 0.00000
+ 412 14.30697 0.00000 14.30697 0.00000
+ 413 14.50035 0.00000 14.50035 0.00000
+ 414 14.65840 0.00000 14.65840 0.00000
+ 415 14.68640 0.00000 14.68640 0.00000
+ 416 14.77956 0.00000 14.77956 0.00000
+ 417 14.80921 0.00000 14.80921 0.00000
+ 418 14.97668 0.00000 14.97668 0.00000
+ 419 14.98767 0.00000 14.98767 0.00000
+ 420 15.06736 0.00000 15.06736 0.00000
+ 421 15.20008 0.00000 15.20008 0.00000
+ 422 15.21623 0.00000 15.21623 0.00000
+ 423 15.29765 0.00000 15.29765 0.00000
+ 424 15.34316 0.00000 15.34316 0.00000
+ 425 15.39739 0.00000 15.39739 0.00000
+ 426 15.41332 0.00000 15.41332 0.00000
+ 427 15.48185 0.00000 15.48185 0.00000
+ 428 15.48333 0.00000 15.48333 0.00000
+ 429 15.51234 0.00000 15.51234 0.00000
+ 430 15.62178 0.00000 15.62178 0.00000
+ 431 15.66010 0.00000 15.66010 0.00000
+ 432 15.74407 0.00000 15.74407 0.00000
+ 433 15.75835 0.00000 15.75835 0.00000
+ 434 15.80786 0.00000 15.80786 0.00000
+ 435 15.81463 0.00000 15.81463 0.00000
+ 436 16.05768 0.00000 16.05768 0.00000
+ 437 16.12101 0.00000 16.12101 0.00000
+ 438 16.13990 0.00000 16.13990 0.00000
+ 439 16.17522 0.00000 16.17522 0.00000
+ 440 16.27884 0.00000 16.27884 0.00000
+ 441 16.30440 0.00000 16.30440 0.00000
+ 442 16.42498 0.00000 16.42498 0.00000
+ 443 16.49322 0.00000 16.49322 0.00000
+ 444 16.51721 0.00000 16.51721 0.00000
+ 445 16.54713 0.00000 16.54713 0.00000
+ 446 16.57912 0.00000 16.57912 0.00000
+ 447 16.59523 0.00000 16.59523 0.00000
+ 448 16.62992 0.00000 16.62992 0.00000
+ 449 16.87143 0.00000 16.87143 0.00000
+ 450 16.89064 0.00000 16.89064 0.00000
+ 451 16.94230 0.00000 16.94230 0.00000
+ 452 16.95827 0.00000 16.95827 0.00000
+ 453 17.05437 0.00000 17.05437 0.00000
+ 454 17.11937 0.00000 17.11937 0.00000
+ 455 17.12351 0.00000 17.12351 0.00000
+ 456 17.13473 0.00000 17.13473 0.00000
+ 457 17.15096 0.00000 17.15096 0.00000
+ 458 17.20645 0.00000 17.20645 0.00000
+ 459 17.26337 0.00000 17.26337 0.00000
+ 460 17.37918 0.00000 17.37918 0.00000
+ 461 17.48938 0.00000 17.48938 0.00000
+ 462 17.50349 0.00000 17.50349 0.00000
+ 463 17.71578 0.00000 17.71578 0.00000
+ 464 17.82464 0.00000 17.82464 0.00000
+
+Fermi level: 5.90716
+
+Gap: 0.450 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.14860 -0.31107 -0.30286
+ 1 Mg 0.02930 0.07500 -0.00831
+ 2 Mg 0.06848 0.09910 -0.38081
+ 3 Mg -0.02890 0.12250 -0.37642
+ 4 Mg -0.02930 -0.07500 0.00831
+ 5 Mg 0.05681 -0.12474 -0.14815
+ 6 Mg 0.14860 0.31107 0.30286
+ 7 Mg -0.26860 0.37723 0.08842
+ 8 Mg 0.11946 0.15453 0.05084
+ 9 Mg 0.02890 -0.12250 0.37642
+ 10 Mg -0.35621 -0.05029 0.14311
+ 11 Mg -0.06848 -0.09910 0.38081
+ 12 Mg -0.03775 -0.06688 0.02041
+ 13 Mg -0.30936 -0.06221 0.22432
+ 14 Mg 0.07794 -0.17233 0.08842
+ 15 Mg -0.19609 -0.38606 0.08170
+ 16 Mg -0.11187 -0.44154 0.12162
+ 17 Mg 0.09762 0.30245 0.33101
+ 18 Mg 0.01075 0.10610 0.05196
+ 19 Mg -0.26359 0.30836 0.17207
+ 20 Mg 0.01558 0.05673 0.04559
+ 21 Mg -0.07948 0.10022 0.17740
+ 22 Mg -0.05274 0.05159 0.02954
+ 23 Mg 0.37470 -0.02418 0.13615
+ 24 Mg 0.09019 -0.17976 0.10834
+ 25 Mg -0.16123 -0.14091 -0.04452
+ 26 Mg 0.04055 -0.06320 -0.03024
+ 27 Mg 0.26359 -0.30836 -0.17207
+ 28 Mg -0.01075 -0.10610 -0.05196
+ 29 Mg 0.11187 0.44154 -0.12162
+ 30 Mg 0.19609 0.38606 -0.08170
+ 31 Mg -0.07794 0.17233 -0.08842
+ 32 Mg 0.32831 -0.07189 0.21113
+ 33 Mg 0.16123 0.14091 0.04452
+ 34 Mg -0.09019 0.17976 -0.10834
+ 35 Mg 0.05274 -0.05159 -0.02954
+ 36 Mg 0.07948 -0.10022 -0.17740
+ 37 Mg -0.01558 -0.05673 -0.04559
+ 38 Mg -0.11946 -0.15453 -0.05084
+ 39 Mg 0.26860 -0.37723 -0.08842
+ 40 Mg -0.04055 0.06320 0.03024
+ 41 Mg -0.05681 0.12474 0.14815
+ 42 Mg 0.30936 0.06221 -0.22432
+ 43 Mg 0.03775 0.06688 -0.02041
+ 44 Mg -0.32831 0.07189 -0.21113
+ 45 Mg 0.35621 0.05029 -0.14311
+ 46 Mg -0.09762 -0.30245 -0.33101
+ 47 Mg -0.37470 0.02418 -0.13615
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.01426 -0.11656 -0.00333
+ 50 O 1.37749 0.87480 0.27456
+ 51 O -0.88434 0.13381 -0.43698
+ 52 O -0.13672 0.04814 0.05081
+ 53 O 0.09883 0.01671 -0.05456
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O 0.65081 -0.81096 -0.28587
+ 56 O 0.13672 -0.04814 -0.05081
+ 57 O -0.04151 -0.09770 0.08811
+ 58 O 0.90980 0.15378 -0.50226
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O 0.35651 0.98123 -0.27023
+ 61 O -1.37749 -0.87480 -0.27456
+ 62 O -0.11849 0.07066 0.00022
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O 0.01426 0.11656 0.00333
+ 65 O -0.03237 -0.00547 0.01787
+ 66 O -0.35651 -0.98123 0.27023
+ 67 O -0.68485 1.25716 -0.85562
+ 68 O -0.04434 -0.03509 -0.10325
+ 69 O 0.88434 -0.13381 0.43698
+ 70 O 0.01227 0.00207 -0.00677
+ 71 O -0.65081 0.81096 0.28587
+ 72 O 0.30397 0.68645 0.76080
+ 73 O 0.05443 0.03679 0.09768
+ 74 O -0.09883 -0.01671 0.05456
+ 75 O -0.03393 0.10842 0.02993
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.09823 -0.08785 0.07890
+ 78 O -0.05443 -0.03679 -0.09768
+ 79 O -0.30397 -0.68645 -0.76080
+ 80 O -0.90980 -0.15378 0.50226
+ 81 O -0.04639 -0.29113 0.95080
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.68319 -0.52648 -1.41216
+ 84 O 0.04434 0.03509 0.10325
+ 85 O 0.68485 -1.25716 0.85562
+ 86 O 0.00000 0.00000 0.00000
+ 87 O 0.03237 0.00547 -0.01787
+ 88 O -0.68319 0.52648 1.41216
+ 89 O 0.11849 -0.07066 -0.00022
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O -0.01227 -0.00207 0.00677
+ 92 O 0.09823 0.08785 -0.07890
+ 93 O 0.04151 0.09770 -0.08811
+ 94 O 0.03393 -0.10842 -0.02993
+ 95 O 0.04639 0.29113 -0.95080
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MggO
+ OMggO OMgMO
+ Mg MgO Mgg MO Mg
+ Mg OMOO Mg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.294909 0.132015 7.805658 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578941 -2.178247 7.116254 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.161725 5.244331 7.809882 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434105 2.901804 7.092991 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.860216 0.144624 7.827763 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718467 0.578227 6.402492 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.576184 -2.165638 7.138359 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.012608 -1.728041 5.708883 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.576943 -1.304284 4.271032 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.003345 5.232689 7.851026 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.594323 5.670184 6.421771 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.724274 2.890162 7.134136 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.870363 3.325456 5.709620 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.853838 3.765333 4.273117 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.439244 0.579031 6.407213 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.860973 0.996148 4.993217 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.734396 1.432744 3.557787 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.172121 -1.726845 5.705266 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578903 -1.282455 4.278812 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.014270 -0.853029 2.841591 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.590220 5.668998 6.427751 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.137736 6.220055 5.269592 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.601314 6.546357 3.560333 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.312699 3.327685 5.705190 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.857511 3.518018 4.441906 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.136708 4.023159 2.787374 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015227 1.015979 4.981927 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.451721 1.434064 3.562988 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858547 1.863490 2.125767 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.171846 -0.851708 2.846792 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.576478 -0.415112 1.411362 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001793 0.002004 -0.002634 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.176211 6.108194 4.991639 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.855433 6.725993 3.617205 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.138786 7.231133 1.962673 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.320039 4.202795 2.844246 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.856462 4.529097 1.134987 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.871495 5.080153 -0.023172 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.014394 1.885319 2.133547 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.450058 2.309076 0.695696 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734575 -0.434944 1.422652 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.155918 0.002808 0.002087 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.177239 6.983818 2.131462 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.589089 7.423695 0.694959 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.854866 4.640957 1.412940 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.313048 5.078967 -0.017192 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.577682 2.307880 0.699313 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.718378 7.421466 0.699389 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.292347 -0.155301 4.622708 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.321857 7.713393 3.917546 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.367818 4.950038 4.588335 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.147174 2.620687 3.913511 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.849445 -0.143582 4.620054 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.809399 7.636613 3.892596 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.883903 8.128464 2.491068 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.290304 8.562988 1.072794 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.648743 4.950628 4.586895 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.026885 2.689752 3.892798 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.709220 3.035758 2.487033 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.146633 3.490779 1.070927 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.854896 0.736336 1.781871 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.872687 1.161696 0.357032 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.691840 8.059399 2.511781 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.871186 8.593787 1.053214 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.716515 6.388264 8.173085 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.649093 5.799113 1.816244 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014451 6.245945 0.356410 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.528124 3.112538 2.511983 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.025074 3.538080 1.128731 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.584922 1.311234 8.191620 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.286895 0.724618 1.784525 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716282 1.170945 0.362446 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.440093 6.383390 8.190455 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.289979 6.823259 6.752398 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.693651 7.211071 5.275848 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.367468 5.798523 1.817684 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.858196 6.222922 0.432089 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.564856 1.299122 8.158862 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.158386 1.746228 6.770933 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.589911 2.155364 5.351365 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.435236 -0.580661 6.047547 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.872594 6.835371 6.785156 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.427907 7.258373 5.333652 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.295726 4.503207 6.048169 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.002642 1.751102 6.753563 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.571578 2.186163 5.331784 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721168 -0.589910 6.042133 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.860530 4.526229 5.972490 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:08:21 47.709118 -2.42 -0.0000
+iter: 2 19:08:26 47.737933 -3.57 -2.82 -0.0000
+iter: 3 19:08:30 47.826236c -3.40 -2.89 -0.0000
+iter: 4 19:08:35 47.822330c -4.64 -3.21 -0.0000
+iter: 5 19:08:39 47.823159c -4.97 -3.25 -0.0000
+iter: 6 19:08:44 47.829438c -4.83 -3.52 +0.0000
+iter: 7 19:08:48 47.824014c -5.20 -3.68 +0.0000
+iter: 8 19:08:53 47.827213c -5.94 -3.91 +0.0000
+iter: 9 19:08:57 47.827475c -6.25 -4.25c +0.0000
+iter: 10 19:09:02 47.827129c -6.62 -4.23c +0.0000
+iter: 11 19:09:06 47.827073c -7.19 -4.61c +0.0000
+iter: 12 19:09:11 47.827013c -7.05 -4.65c +0.0000
+iter: 13 19:09:15 47.827031c -7.65c -4.67c +0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (1.264449, -3.893045, 1.098454) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1310.099152
+Potential: +1818.867853
+External: +0.000000
+XC: -472.149903
+Entropy (-ST): -0.082008
+Local: +11.249237
+SIC: +0.000000
+--------------------------
+Free energy: +47.786027
+Extrapolated: +47.827031
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.96193 1.00000 -71.96193 1.00000
+ 1 -67.10963 1.00000 -67.10963 1.00000
+ 2 -67.10954 1.00000 -67.10954 1.00000
+ 3 -67.09855 1.00000 -67.09855 1.00000
+ 4 -67.09831 1.00000 -67.09831 1.00000
+ 5 -67.09809 1.00000 -67.09809 1.00000
+ 6 -67.09737 1.00000 -67.09737 1.00000
+ 7 -66.72672 1.00000 -66.72672 1.00000
+ 8 -66.72555 1.00000 -66.72555 1.00000
+ 9 -66.72488 1.00000 -66.72488 1.00000
+ 10 -66.72429 1.00000 -66.72429 1.00000
+ 11 -66.70987 1.00000 -66.70987 1.00000
+ 12 -66.70909 1.00000 -66.70909 1.00000
+ 13 -66.70867 1.00000 -66.70867 1.00000
+ 14 -66.70857 1.00000 -66.70857 1.00000
+ 15 -66.70374 1.00000 -66.70374 1.00000
+ 16 -66.70324 1.00000 -66.70324 1.00000
+ 17 -66.70284 1.00000 -66.70284 1.00000
+ 18 -66.70253 1.00000 -66.70253 1.00000
+ 19 -66.65190 1.00000 -66.65190 1.00000
+ 20 -66.65084 1.00000 -66.65084 1.00000
+ 21 -66.65018 1.00000 -66.65018 1.00000
+ 22 -66.64968 1.00000 -66.64968 1.00000
+ 23 -66.61336 1.00000 -66.61336 1.00000
+ 24 -66.61238 1.00000 -66.61238 1.00000
+ 25 -66.61125 1.00000 -66.61125 1.00000
+ 26 -66.61082 1.00000 -66.61082 1.00000
+ 27 -66.60197 1.00000 -66.60197 1.00000
+ 28 -66.60157 1.00000 -66.60157 1.00000
+ 29 -66.60107 1.00000 -66.60107 1.00000
+ 30 -66.60104 1.00000 -66.60104 1.00000
+ 31 -66.58593 1.00000 -66.58593 1.00000
+ 32 -66.58560 1.00000 -66.58560 1.00000
+ 33 -66.58386 1.00000 -66.58386 1.00000
+ 34 -66.58365 1.00000 -66.58365 1.00000
+ 35 -66.58323 1.00000 -66.58323 1.00000
+ 36 -66.58316 1.00000 -66.58316 1.00000
+ 37 -66.53108 1.00000 -66.53108 1.00000
+ 38 -66.53089 1.00000 -66.53089 1.00000
+ 39 -66.39686 1.00000 -66.39686 1.00000
+ 40 -66.39663 1.00000 -66.39663 1.00000
+ 41 -66.34472 1.00000 -66.34472 1.00000
+ 42 -66.34370 1.00000 -66.34370 1.00000
+ 43 -66.34330 1.00000 -66.34330 1.00000
+ 44 -66.34324 1.00000 -66.34324 1.00000
+ 45 -66.34007 1.00000 -66.34007 1.00000
+ 46 -66.33975 1.00000 -66.33975 1.00000
+ 47 -66.33907 1.00000 -66.33907 1.00000
+ 48 -66.33865 1.00000 -66.33865 1.00000
+ 49 -38.69261 1.00000 -38.69261 1.00000
+ 50 -38.69214 1.00000 -38.69214 1.00000
+ 51 -38.68764 1.00000 -38.68764 1.00000
+ 52 -33.95619 1.00000 -33.95619 1.00000
+ 53 -33.95351 1.00000 -33.95351 1.00000
+ 54 -33.94376 1.00000 -33.94376 1.00000
+ 55 -33.94106 1.00000 -33.94106 1.00000
+ 56 -33.94084 1.00000 -33.94084 1.00000
+ 57 -33.94065 1.00000 -33.94065 1.00000
+ 58 -33.80529 1.00000 -33.80529 1.00000
+ 59 -33.80415 1.00000 -33.80415 1.00000
+ 60 -33.80393 1.00000 -33.80393 1.00000
+ 61 -33.80213 1.00000 -33.80213 1.00000
+ 62 -33.79615 1.00000 -33.79615 1.00000
+ 63 -33.79270 1.00000 -33.79270 1.00000
+ 64 -33.79228 1.00000 -33.79228 1.00000
+ 65 -33.79148 1.00000 -33.79148 1.00000
+ 66 -33.79146 1.00000 -33.79146 1.00000
+ 67 -33.79140 1.00000 -33.79140 1.00000
+ 68 -33.79065 1.00000 -33.79065 1.00000
+ 69 -33.78760 1.00000 -33.78760 1.00000
+ 70 -33.49710 1.00000 -33.49710 1.00000
+ 71 -33.48669 1.00000 -33.48669 1.00000
+ 72 -33.48487 1.00000 -33.48487 1.00000
+ 73 -33.48424 1.00000 -33.48424 1.00000
+ 74 -33.48107 1.00000 -33.48107 1.00000
+ 75 -33.48074 1.00000 -33.48074 1.00000
+ 76 -33.47668 1.00000 -33.47668 1.00000
+ 77 -33.47560 1.00000 -33.47560 1.00000
+ 78 -33.46961 1.00000 -33.46961 1.00000
+ 79 -33.46924 1.00000 -33.46924 1.00000
+ 80 -33.46920 1.00000 -33.46920 1.00000
+ 81 -33.46529 1.00000 -33.46529 1.00000
+ 82 -33.46521 1.00000 -33.46521 1.00000
+ 83 -33.46205 1.00000 -33.46205 1.00000
+ 84 -33.45728 1.00000 -33.45728 1.00000
+ 85 -33.45232 1.00000 -33.45232 1.00000
+ 86 -33.45143 1.00000 -33.45143 1.00000
+ 87 -33.45064 1.00000 -33.45064 1.00000
+ 88 -33.44996 1.00000 -33.44996 1.00000
+ 89 -33.44796 1.00000 -33.44796 1.00000
+ 90 -33.44479 1.00000 -33.44479 1.00000
+ 91 -33.44479 1.00000 -33.44479 1.00000
+ 92 -33.44238 1.00000 -33.44238 1.00000
+ 93 -33.44193 1.00000 -33.44193 1.00000
+ 94 -33.44166 1.00000 -33.44166 1.00000
+ 95 -33.43871 1.00000 -33.43871 1.00000
+ 96 -33.43665 1.00000 -33.43665 1.00000
+ 97 -33.43083 1.00000 -33.43083 1.00000
+ 98 -33.42863 1.00000 -33.42863 1.00000
+ 99 -33.42746 1.00000 -33.42746 1.00000
+ 100 -33.42699 1.00000 -33.42699 1.00000
+ 101 -33.42396 1.00000 -33.42396 1.00000
+ 102 -33.42229 1.00000 -33.42229 1.00000
+ 103 -33.41812 1.00000 -33.41812 1.00000
+ 104 -33.41508 1.00000 -33.41508 1.00000
+ 105 -33.41278 1.00000 -33.41278 1.00000
+ 106 -33.40959 1.00000 -33.40959 1.00000
+ 107 -33.40956 1.00000 -33.40956 1.00000
+ 108 -33.40830 1.00000 -33.40830 1.00000
+ 109 -33.40446 1.00000 -33.40446 1.00000
+ 110 -33.40418 1.00000 -33.40418 1.00000
+ 111 -33.39652 1.00000 -33.39652 1.00000
+ 112 -33.39583 1.00000 -33.39583 1.00000
+ 113 -33.39406 1.00000 -33.39406 1.00000
+ 114 -33.38210 1.00000 -33.38210 1.00000
+ 115 -33.37695 1.00000 -33.37695 1.00000
+ 116 -33.37562 1.00000 -33.37562 1.00000
+ 117 -33.37287 1.00000 -33.37287 1.00000
+ 118 -33.37085 1.00000 -33.37085 1.00000
+ 119 -33.36840 1.00000 -33.36840 1.00000
+ 120 -33.36716 1.00000 -33.36716 1.00000
+ 121 -33.36094 1.00000 -33.36094 1.00000
+ 122 -33.35683 1.00000 -33.35683 1.00000
+ 123 -33.35548 1.00000 -33.35548 1.00000
+ 124 -33.35458 1.00000 -33.35458 1.00000
+ 125 -33.35426 1.00000 -33.35426 1.00000
+ 126 -33.35071 1.00000 -33.35071 1.00000
+ 127 -33.34860 1.00000 -33.34860 1.00000
+ 128 -33.34851 1.00000 -33.34851 1.00000
+ 129 -33.34783 1.00000 -33.34783 1.00000
+ 130 -33.34581 1.00000 -33.34581 1.00000
+ 131 -33.34576 1.00000 -33.34576 1.00000
+ 132 -33.33815 1.00000 -33.33815 1.00000
+ 133 -33.33804 1.00000 -33.33804 1.00000
+ 134 -33.33651 1.00000 -33.33651 1.00000
+ 135 -33.33502 1.00000 -33.33502 1.00000
+ 136 -33.33171 1.00000 -33.33171 1.00000
+ 137 -33.33087 1.00000 -33.33087 1.00000
+ 138 -33.32919 1.00000 -33.32919 1.00000
+ 139 -33.32889 1.00000 -33.32889 1.00000
+ 140 -33.32843 1.00000 -33.32843 1.00000
+ 141 -33.32683 1.00000 -33.32683 1.00000
+ 142 -33.32171 1.00000 -33.32171 1.00000
+ 143 -33.32140 1.00000 -33.32140 1.00000
+ 144 -33.32103 1.00000 -33.32103 1.00000
+ 145 -33.32047 1.00000 -33.32047 1.00000
+ 146 -33.31966 1.00000 -33.31966 1.00000
+ 147 -33.31956 1.00000 -33.31956 1.00000
+ 148 -33.31884 1.00000 -33.31884 1.00000
+ 149 -33.31879 1.00000 -33.31879 1.00000
+ 150 -33.31379 1.00000 -33.31379 1.00000
+ 151 -33.31310 1.00000 -33.31310 1.00000
+ 152 -33.31291 1.00000 -33.31291 1.00000
+ 153 -33.31290 1.00000 -33.31290 1.00000
+ 154 -33.31222 1.00000 -33.31222 1.00000
+ 155 -33.31193 1.00000 -33.31193 1.00000
+ 156 -33.31052 1.00000 -33.31052 1.00000
+ 157 -33.31052 1.00000 -33.31052 1.00000
+ 158 -33.31010 1.00000 -33.31010 1.00000
+ 159 -33.30994 1.00000 -33.30994 1.00000
+ 160 -33.27085 1.00000 -33.27085 1.00000
+ 161 -33.26952 1.00000 -33.26952 1.00000
+ 162 -33.26615 1.00000 -33.26615 1.00000
+ 163 -33.26605 1.00000 -33.26605 1.00000
+ 164 -33.25935 1.00000 -33.25935 1.00000
+ 165 -33.25856 1.00000 -33.25856 1.00000
+ 166 -33.13972 1.00000 -33.13972 1.00000
+ 167 -33.13898 1.00000 -33.13898 1.00000
+ 168 -33.13480 1.00000 -33.13480 1.00000
+ 169 -33.13471 1.00000 -33.13471 1.00000
+ 170 -33.12944 1.00000 -33.12944 1.00000
+ 171 -33.12866 1.00000 -33.12866 1.00000
+ 172 -33.10488 1.00000 -33.10488 1.00000
+ 173 -33.09710 1.00000 -33.09710 1.00000
+ 174 -33.09657 1.00000 -33.09657 1.00000
+ 175 -33.09160 1.00000 -33.09160 1.00000
+ 176 -33.09098 1.00000 -33.09098 1.00000
+ 177 -33.08708 1.00000 -33.08708 1.00000
+ 178 -33.08622 1.00000 -33.08622 1.00000
+ 179 -33.08493 1.00000 -33.08493 1.00000
+ 180 -33.08428 1.00000 -33.08428 1.00000
+ 181 -33.08418 1.00000 -33.08418 1.00000
+ 182 -33.08167 1.00000 -33.08167 1.00000
+ 183 -33.08140 1.00000 -33.08140 1.00000
+ 184 -33.07986 1.00000 -33.07986 1.00000
+ 185 -33.07872 1.00000 -33.07872 1.00000
+ 186 -33.07552 1.00000 -33.07552 1.00000
+ 187 -33.07441 1.00000 -33.07441 1.00000
+ 188 -33.06634 1.00000 -33.06634 1.00000
+ 189 -33.06406 1.00000 -33.06406 1.00000
+ 190 -33.06254 1.00000 -33.06254 1.00000
+ 191 -33.06206 1.00000 -33.06206 1.00000
+ 192 -33.06024 1.00000 -33.06024 1.00000
+ 193 -33.05879 1.00000 -33.05879 1.00000
+ 194 -33.05526 1.00000 -33.05526 1.00000
+ 195 -33.05437 1.00000 -33.05437 1.00000
+ 196 -14.45074 1.00000 -14.45074 1.00000
+ 197 -14.10517 1.00000 -14.10517 1.00000
+ 198 -14.08223 1.00000 -14.08223 1.00000
+ 199 -14.07625 1.00000 -14.07625 1.00000
+ 200 -13.93703 1.00000 -13.93703 1.00000
+ 201 -13.90957 1.00000 -13.90957 1.00000
+ 202 -13.87692 1.00000 -13.87692 1.00000
+ 203 -13.83319 1.00000 -13.83319 1.00000
+ 204 -13.81422 1.00000 -13.81422 1.00000
+ 205 -13.79143 1.00000 -13.79143 1.00000
+ 206 -13.78879 1.00000 -13.78879 1.00000
+ 207 -13.74908 1.00000 -13.74908 1.00000
+ 208 -13.72797 1.00000 -13.72797 1.00000
+ 209 -13.71277 1.00000 -13.71277 1.00000
+ 210 -13.62690 1.00000 -13.62690 1.00000
+ 211 -13.59862 1.00000 -13.59862 1.00000
+ 212 -13.59533 1.00000 -13.59533 1.00000
+ 213 -13.57339 1.00000 -13.57339 1.00000
+ 214 -13.52625 1.00000 -13.52625 1.00000
+ 215 -13.43430 1.00000 -13.43430 1.00000
+ 216 -13.41731 1.00000 -13.41731 1.00000
+ 217 -13.37565 1.00000 -13.37565 1.00000
+ 218 -13.35254 1.00000 -13.35254 1.00000
+ 219 -13.35118 1.00000 -13.35118 1.00000
+ 220 -13.33191 1.00000 -13.33191 1.00000
+ 221 -13.32383 1.00000 -13.32383 1.00000
+ 222 -13.26853 1.00000 -13.26853 1.00000
+ 223 -13.25170 1.00000 -13.25170 1.00000
+ 224 -13.22082 1.00000 -13.22082 1.00000
+ 225 -13.16915 1.00000 -13.16915 1.00000
+ 226 -13.14253 1.00000 -13.14253 1.00000
+ 227 -13.13747 1.00000 -13.13747 1.00000
+ 228 -13.09837 1.00000 -13.09837 1.00000
+ 229 -13.06856 1.00000 -13.06856 1.00000
+ 230 -13.05104 1.00000 -13.05104 1.00000
+ 231 -13.04301 1.00000 -13.04301 1.00000
+ 232 -13.04289 1.00000 -13.04289 1.00000
+ 233 -13.02723 1.00000 -13.02723 1.00000
+ 234 -13.01490 1.00000 -13.01490 1.00000
+ 235 -13.00739 1.00000 -13.00739 1.00000
+ 236 -12.99891 1.00000 -12.99891 1.00000
+ 237 -12.98735 1.00000 -12.98735 1.00000
+ 238 -12.97840 1.00000 -12.97840 1.00000
+ 239 -12.92397 1.00000 -12.92397 1.00000
+ 240 -12.88683 1.00000 -12.88683 1.00000
+ 241 -12.86216 1.00000 -12.86216 1.00000
+ 242 -12.81308 1.00000 -12.81308 1.00000
+ 243 0.33197 1.00000 0.33197 1.00000
+ 244 0.40682 1.00000 0.40682 1.00000
+ 245 0.41130 1.00000 0.41130 1.00000
+ 246 0.41322 1.00000 0.41322 1.00000
+ 247 0.52813 1.00000 0.52813 1.00000
+ 248 0.93034 1.00000 0.93034 1.00000
+ 249 0.93671 1.00000 0.93671 1.00000
+ 250 0.93754 1.00000 0.93754 1.00000
+ 251 1.19687 1.00000 1.19687 1.00000
+ 252 1.20225 1.00000 1.20225 1.00000
+ 253 1.39994 1.00000 1.39994 1.00000
+ 254 1.41242 1.00000 1.41242 1.00000
+ 255 1.45532 1.00000 1.45532 1.00000
+ 256 1.48329 1.00000 1.48329 1.00000
+ 257 1.50038 1.00000 1.50038 1.00000
+ 258 1.52700 1.00000 1.52700 1.00000
+ 259 1.53017 1.00000 1.53017 1.00000
+ 260 1.54929 1.00000 1.54929 1.00000
+ 261 1.55191 1.00000 1.55191 1.00000
+ 262 1.56875 1.00000 1.56875 1.00000
+ 263 1.60149 1.00000 1.60149 1.00000
+ 264 1.66254 1.00000 1.66254 1.00000
+ 265 1.70816 1.00000 1.70816 1.00000
+ 266 1.73638 1.00000 1.73638 1.00000
+ 267 1.76210 1.00000 1.76210 1.00000
+ 268 1.77039 1.00000 1.77039 1.00000
+ 269 1.77142 1.00000 1.77142 1.00000
+ 270 1.79133 1.00000 1.79133 1.00000
+ 271 1.81202 1.00000 1.81202 1.00000
+ 272 1.85541 1.00000 1.85541 1.00000
+ 273 1.87051 1.00000 1.87051 1.00000
+ 274 1.93527 1.00000 1.93527 1.00000
+ 275 1.93625 1.00000 1.93625 1.00000
+ 276 1.97978 1.00000 1.97978 1.00000
+ 277 1.98149 1.00000 1.98149 1.00000
+ 278 2.07602 1.00000 2.07602 1.00000
+ 279 2.17439 1.00000 2.17439 1.00000
+ 280 2.17694 1.00000 2.17694 1.00000
+ 281 2.28859 1.00000 2.28859 1.00000
+ 282 2.29185 1.00000 2.29185 1.00000
+ 283 2.34674 1.00000 2.34674 1.00000
+ 284 2.39741 1.00000 2.39741 1.00000
+ 285 2.42276 1.00000 2.42276 1.00000
+ 286 2.50563 1.00000 2.50563 1.00000
+ 287 2.54095 1.00000 2.54095 1.00000
+ 288 2.54712 1.00000 2.54712 1.00000
+ 289 2.58221 1.00000 2.58221 1.00000
+ 290 2.65337 1.00000 2.65337 1.00000
+ 291 2.68093 1.00000 2.68093 1.00000
+ 292 2.69308 1.00000 2.69308 1.00000
+ 293 2.71886 1.00000 2.71886 1.00000
+ 294 2.73650 1.00000 2.73650 1.00000
+ 295 2.81515 1.00000 2.81515 1.00000
+ 296 2.82937 1.00000 2.82937 1.00000
+ 297 2.85003 1.00000 2.85003 1.00000
+ 298 2.94288 1.00000 2.94288 1.00000
+ 299 3.02023 1.00000 3.02023 1.00000
+ 300 3.06357 1.00000 3.06357 1.00000
+ 301 3.07612 1.00000 3.07612 1.00000
+ 302 3.15819 1.00000 3.15819 1.00000
+ 303 3.18244 1.00000 3.18244 1.00000
+ 304 3.23593 1.00000 3.23593 1.00000
+ 305 3.37485 1.00000 3.37485 1.00000
+ 306 3.37676 1.00000 3.37676 1.00000
+ 307 3.41719 1.00000 3.41719 1.00000
+ 308 3.42561 1.00000 3.42561 1.00000
+ 309 3.59573 1.00000 3.59573 1.00000
+ 310 3.60595 1.00000 3.60595 1.00000
+ 311 3.70508 1.00000 3.70508 1.00000
+ 312 3.73668 1.00000 3.73668 1.00000
+ 313 3.76727 1.00000 3.76727 1.00000
+ 314 3.97957 1.00000 3.97957 1.00000
+ 315 3.98093 1.00000 3.98093 1.00000
+ 316 4.05910 1.00000 4.05910 1.00000
+ 317 4.06599 1.00000 4.06599 1.00000
+ 318 4.07972 1.00000 4.07972 1.00000
+ 319 4.13516 1.00000 4.13516 1.00000
+ 320 4.13779 1.00000 4.13779 1.00000
+ 321 4.15946 1.00000 4.15946 1.00000
+ 322 4.18579 1.00000 4.18579 1.00000
+ 323 4.19106 1.00000 4.19106 1.00000
+ 324 4.19139 1.00000 4.19139 1.00000
+ 325 4.21531 1.00000 4.21531 1.00000
+ 326 4.23209 1.00000 4.23209 1.00000
+ 327 4.23766 1.00000 4.23766 1.00000
+ 328 4.28960 1.00000 4.28960 1.00000
+ 329 4.31639 1.00000 4.31639 1.00000
+ 330 4.33119 1.00000 4.33119 1.00000
+ 331 4.33825 1.00000 4.33825 1.00000
+ 332 4.38838 1.00000 4.38838 1.00000
+ 333 4.39141 1.00000 4.39141 1.00000
+ 334 4.39726 1.00000 4.39726 1.00000
+ 335 4.40379 1.00000 4.40379 1.00000
+ 336 4.41045 1.00000 4.41045 1.00000
+ 337 4.41667 1.00000 4.41667 1.00000
+ 338 4.46585 1.00000 4.46585 1.00000
+ 339 4.49401 1.00000 4.49401 1.00000
+ 340 4.49705 1.00000 4.49705 1.00000
+ 341 4.54816 1.00000 4.54816 1.00000
+ 342 4.56372 1.00000 4.56372 1.00000
+ 343 4.57561 1.00000 4.57561 1.00000
+ 344 4.57636 1.00000 4.57636 1.00000
+ 345 4.59078 1.00000 4.59078 1.00000
+ 346 4.60102 1.00000 4.60102 1.00000
+ 347 4.61175 1.00000 4.61175 1.00000
+ 348 4.62244 1.00000 4.62244 1.00000
+ 349 4.68059 1.00000 4.68059 1.00000
+ 350 4.71262 1.00000 4.71262 1.00000
+ 351 4.73248 1.00000 4.73248 1.00000
+ 352 4.74517 1.00000 4.74517 1.00000
+ 353 4.75812 1.00000 4.75812 1.00000
+ 354 4.80824 1.00000 4.80824 1.00000
+ 355 4.86588 0.99999 4.86588 0.99999
+ 356 4.87101 0.99999 4.87101 0.99999
+ 357 4.87638 0.99999 4.87638 0.99999
+ 358 4.90307 0.99999 4.90307 0.99999
+ 359 4.92277 0.99999 4.92277 0.99999
+ 360 4.92453 0.99999 4.92453 0.99999
+ 361 4.92674 0.99999 4.92674 0.99999
+ 362 4.95124 0.99998 4.95124 0.99998
+ 363 4.95593 0.99998 4.95593 0.99998
+ 364 4.98581 0.99998 4.98581 0.99998
+ 365 5.00033 0.99997 5.00033 0.99997
+ 366 5.00134 0.99997 5.00134 0.99997
+ 367 5.01413 0.99997 5.01413 0.99997
+ 368 5.01778 0.99997 5.01778 0.99997
+ 369 5.07291 0.99994 5.07291 0.99994
+ 370 5.11696 0.99991 5.11696 0.99991
+ 371 5.15797 0.99986 5.15797 0.99986
+ 372 5.19609 0.99980 5.19609 0.99980
+ 373 5.21220 0.99976 5.21220 0.99976
+ 374 5.22859 0.99972 5.22859 0.99972
+ 375 5.25872 0.99962 5.25872 0.99962
+ 376 5.28445 0.99951 5.28445 0.99951
+ 377 5.30462 0.99940 5.30462 0.99940
+ 378 5.31920 0.99930 5.31920 0.99930
+ 379 5.41731 0.99814 5.41731 0.99814
+ 380 5.50471 0.99556 5.50471 0.99556
+ 381 5.55351 0.99279 5.55351 0.99279
+ 382 5.58401 0.99025 5.58401 0.99025
+ 383 5.61573 0.98666 5.61573 0.98666
+ 384 6.36372 0.04006 6.36372 0.04006
+ 385 9.37911 0.00000 9.37911 0.00000
+ 386 9.86629 0.00000 9.86629 0.00000
+ 387 9.86778 0.00000 9.86778 0.00000
+ 388 9.90361 0.00000 9.90361 0.00000
+ 389 11.86148 0.00000 11.86148 0.00000
+ 390 12.05126 0.00000 12.05126 0.00000
+ 391 12.43289 0.00000 12.43289 0.00000
+ 392 12.47626 0.00000 12.47626 0.00000
+ 393 12.52403 0.00000 12.52403 0.00000
+ 394 12.61878 0.00000 12.61878 0.00000
+ 395 12.76372 0.00000 12.76372 0.00000
+ 396 12.76431 0.00000 12.76431 0.00000
+ 397 12.76577 0.00000 12.76577 0.00000
+ 398 12.93819 0.00000 12.93819 0.00000
+ 399 12.99758 0.00000 12.99758 0.00000
+ 400 13.00055 0.00000 13.00055 0.00000
+ 401 13.37300 0.00000 13.37300 0.00000
+ 402 13.40080 0.00000 13.40080 0.00000
+ 403 13.48450 0.00000 13.48450 0.00000
+ 404 13.48993 0.00000 13.48993 0.00000
+ 405 13.58619 0.00000 13.58619 0.00000
+ 406 13.83561 0.00000 13.83561 0.00000
+ 407 14.05369 0.00000 14.05369 0.00000
+ 408 14.10852 0.00000 14.10852 0.00000
+ 409 14.15360 0.00000 14.15360 0.00000
+ 410 14.16072 0.00000 14.16072 0.00000
+ 411 14.16560 0.00000 14.16560 0.00000
+ 412 14.25816 0.00000 14.25816 0.00000
+ 413 14.50704 0.00000 14.50704 0.00000
+ 414 14.63146 0.00000 14.63146 0.00000
+ 415 14.65308 0.00000 14.65308 0.00000
+ 416 14.80362 0.00000 14.80362 0.00000
+ 417 14.81413 0.00000 14.81413 0.00000
+ 418 14.95179 0.00000 14.95179 0.00000
+ 419 14.99563 0.00000 14.99563 0.00000
+ 420 15.05761 0.00000 15.05761 0.00000
+ 421 15.14113 0.00000 15.14113 0.00000
+ 422 15.17900 0.00000 15.17900 0.00000
+ 423 15.28148 0.00000 15.28148 0.00000
+ 424 15.34868 0.00000 15.34868 0.00000
+ 425 15.35614 0.00000 15.35614 0.00000
+ 426 15.45560 0.00000 15.45560 0.00000
+ 427 15.50244 0.00000 15.50244 0.00000
+ 428 15.51026 0.00000 15.51026 0.00000
+ 429 15.53448 0.00000 15.53448 0.00000
+ 430 15.60603 0.00000 15.60603 0.00000
+ 431 15.66024 0.00000 15.66024 0.00000
+ 432 15.71001 0.00000 15.71001 0.00000
+ 433 15.76340 0.00000 15.76340 0.00000
+ 434 15.78595 0.00000 15.78595 0.00000
+ 435 15.82619 0.00000 15.82619 0.00000
+ 436 16.06152 0.00000 16.06152 0.00000
+ 437 16.10810 0.00000 16.10810 0.00000
+ 438 16.12870 0.00000 16.12870 0.00000
+ 439 16.16667 0.00000 16.16667 0.00000
+ 440 16.31747 0.00000 16.31747 0.00000
+ 441 16.33015 0.00000 16.33015 0.00000
+ 442 16.41766 0.00000 16.41766 0.00000
+ 443 16.45118 0.00000 16.45118 0.00000
+ 444 16.45691 0.00000 16.45691 0.00000
+ 445 16.50384 0.00000 16.50384 0.00000
+ 446 16.55582 0.00000 16.55582 0.00000
+ 447 16.57949 0.00000 16.57949 0.00000
+ 448 16.66169 0.00000 16.66169 0.00000
+ 449 16.81683 0.00000 16.81683 0.00000
+ 450 16.82436 0.00000 16.82436 0.00000
+ 451 16.91549 0.00000 16.91549 0.00000
+ 452 16.95662 0.00000 16.95662 0.00000
+ 453 16.98733 0.00000 16.98733 0.00000
+ 454 17.02836 0.00000 17.02836 0.00000
+ 455 17.10587 0.00000 17.10587 0.00000
+ 456 17.11827 0.00000 17.11827 0.00000
+ 457 17.13775 0.00000 17.13775 0.00000
+ 458 17.16972 0.00000 17.16972 0.00000
+ 459 17.21525 0.00000 17.21525 0.00000
+ 460 17.34507 0.00000 17.34507 0.00000
+ 461 17.41722 0.00000 17.41722 0.00000
+ 462 17.49894 0.00000 17.49894 0.00000
+ 463 17.62400 0.00000 17.62400 0.00000
+ 464 17.75418 0.00000 17.75418 0.00000
+
+Fermi level: 6.04607
+
+Gap: 0.748 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.12366 -0.25388 -0.20644
+ 1 Mg 0.04064 0.10164 -0.00478
+ 2 Mg 0.07241 0.04724 -0.26817
+ 3 Mg -0.01842 0.10289 -0.25792
+ 4 Mg -0.04064 -0.10164 0.00478
+ 5 Mg 0.07953 -0.14578 -0.19672
+ 6 Mg 0.12366 0.25388 0.20644
+ 7 Mg -0.20907 0.30785 0.04600
+ 8 Mg 0.16570 0.18724 0.06133
+ 9 Mg 0.01842 -0.10289 0.25792
+ 10 Mg -0.25103 -0.04914 0.08283
+ 11 Mg -0.07241 -0.04724 0.26817
+ 12 Mg 0.05267 0.03649 -0.11752
+ 13 Mg -0.20656 -0.02821 0.16978
+ 14 Mg 0.09002 -0.21583 0.09699
+ 15 Mg -0.18453 -0.29876 0.03022
+ 16 Mg -0.06457 -0.35410 0.10506
+ 17 Mg 0.04475 0.24054 0.25000
+ 18 Mg 0.01029 -0.06141 -0.00017
+ 19 Mg -0.19304 0.23494 0.17821
+ 20 Mg -0.07776 0.04546 -0.12693
+ 21 Mg 0.31600 -0.23451 -0.65307
+ 22 Mg 0.13290 -0.00512 0.01508
+ 23 Mg 0.27026 0.01068 0.07900
+ 24 Mg -0.30657 0.56237 -0.38314
+ 25 Mg 0.63933 0.39599 0.12567
+ 26 Mg 0.05005 -0.08631 -0.04529
+ 27 Mg 0.19304 -0.23494 -0.17821
+ 28 Mg -0.01029 0.06141 0.00017
+ 29 Mg 0.06457 0.35410 -0.10506
+ 30 Mg 0.18453 0.29876 -0.03022
+ 31 Mg -0.09002 0.21583 -0.09699
+ 32 Mg 0.23045 -0.06705 0.14086
+ 33 Mg -0.63933 -0.39599 -0.12567
+ 34 Mg 0.30657 -0.56237 0.38314
+ 35 Mg -0.13290 0.00512 -0.01508
+ 36 Mg -0.31600 0.23451 0.65307
+ 37 Mg 0.07776 -0.04546 0.12693
+ 38 Mg -0.16570 -0.18724 -0.06133
+ 39 Mg 0.20907 -0.30785 -0.04600
+ 40 Mg -0.05005 0.08631 0.04529
+ 41 Mg -0.07953 0.14578 0.19672
+ 42 Mg 0.20656 0.02821 -0.16978
+ 43 Mg -0.05267 -0.03649 0.11752
+ 44 Mg -0.23045 0.06705 -0.14086
+ 45 Mg 0.25103 0.04914 -0.08283
+ 46 Mg -0.04475 -0.24054 -0.25000
+ 47 Mg -0.27026 -0.01068 -0.07900
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.02388 -0.10133 0.00908
+ 50 O 1.69857 1.06395 0.33121
+ 51 O -0.75170 0.11383 -0.35866
+ 52 O -0.12728 0.02434 0.07372
+ 53 O 0.08296 0.01402 -0.04580
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O 0.53487 -0.69689 -0.24296
+ 56 O 0.12728 -0.02434 -0.07372
+ 57 O -0.01815 -0.09141 0.08844
+ 58 O 0.79681 0.13468 -0.43988
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O 0.29193 0.83665 -0.21348
+ 61 O -1.69857 -1.06395 -0.33121
+ 62 O -0.10549 0.07051 -0.02019
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.02388 0.10133 -0.00908
+ 65 O -0.02648 -0.00448 0.01462
+ 66 O -0.29193 -0.83665 0.21348
+ 67 O -0.84282 1.54737 -1.05291
+ 68 O -0.06455 -0.02660 -0.07143
+ 69 O 0.75170 -0.11383 0.35866
+ 70 O 0.01547 0.00261 -0.00854
+ 71 O -0.53487 0.69689 0.24296
+ 72 O 0.24513 0.60123 0.62813
+ 73 O 0.02013 0.01909 0.09595
+ 74 O -0.08296 -0.01402 0.04580
+ 75 O -0.02127 0.10177 -0.01052
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.11852 -0.06589 0.06197
+ 78 O -0.02013 -0.01909 -0.09595
+ 79 O -0.24513 -0.60123 -0.62813
+ 80 O -0.79681 -0.13468 0.43988
+ 81 O -0.04999 -0.24934 0.80123
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.84478 -0.63404 -1.73527
+ 84 O 0.06455 0.02660 0.07143
+ 85 O 0.84282 -1.54737 1.05291
+ 86 O 0.00000 0.00000 -0.00000
+ 87 O 0.02648 0.00448 -0.01462
+ 88 O -0.84478 0.63404 1.73527
+ 89 O 0.10549 -0.07051 0.02019
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O -0.01547 -0.00261 0.00854
+ 92 O 0.11852 0.06589 -0.06197
+ 93 O 0.01815 0.09141 -0.08844
+ 94 O 0.02127 -0.10177 0.01052
+ 95 O 0.04999 0.24934 -0.80123
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O OOMMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMgMO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.302141 0.111393 7.784004 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577086 -2.172657 7.115910 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.159373 5.253235 7.785607 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434330 2.907207 7.067454 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858361 0.139034 7.828107 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.714214 0.569194 6.391322 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.583416 -2.145016 7.160014 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.030434 -1.703361 5.717798 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.567857 -1.292996 4.274838 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.003120 5.227286 7.876563 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.616857 5.668935 6.433682 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.721922 2.881258 7.158411 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.872940 3.320153 5.711321 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.832391 3.759148 4.285486 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.444863 0.566646 6.413601 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.850363 0.969752 5.000078 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.744434 1.403354 3.564254 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.181207 -1.705909 5.725897 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579788 -1.274072 4.282982 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.031949 -0.831415 2.850346 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.591757 5.673218 6.431827 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.173452 6.253083 5.344888 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.605356 6.550541 3.562286 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.336234 3.323157 5.715174 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.894156 3.449113 4.487188 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.208542 3.971951 2.771451 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017857 1.011148 4.979795 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.469399 1.412450 3.554233 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857663 1.855107 2.121597 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.181884 -0.822318 2.840325 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.587087 -0.388717 1.404501 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.007413 0.014389 -0.009022 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.198615 6.106539 5.004932 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.927267 6.777200 3.633128 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.175431 7.300038 1.917391 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.324081 4.198610 2.842293 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.892177 4.496068 1.059691 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.873032 5.075933 -0.027248 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.005307 1.874031 2.129741 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.467884 2.284396 0.686781 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731946 -0.430113 1.424784 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.151665 0.011841 0.013257 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.198686 6.990003 2.119093 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.591666 7.428998 0.693258 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.832462 4.642612 1.399647 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.335582 5.080216 -0.029103 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.568595 2.286944 0.678682 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.694843 7.425994 0.689405 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.291415 -0.164923 4.622032 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.422863 7.776601 3.936967 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.297588 4.960899 4.553177 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.136498 2.624646 3.917202 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.840931 -0.142143 4.615354 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.758796 7.572513 3.870288 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.894579 8.124505 2.487377 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.286560 8.555064 1.079764 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.576187 4.962893 4.546841 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.054407 2.767057 3.871977 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.608214 2.972550 2.467612 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.136981 3.496439 1.071353 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.853964 0.745959 1.782547 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.870263 1.161286 0.358371 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.664318 7.982094 2.532602 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.921136 8.686086 0.990993 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.712445 6.385477 8.164682 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.578863 5.788253 1.851402 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.014931 6.246026 0.356145 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.477521 3.176638 2.534291 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.049111 3.592517 1.188941 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.589139 1.314046 8.199942 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.278381 0.723178 1.789225 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.713936 1.180013 0.364932 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.447483 6.376377 8.196738 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.285762 6.820447 6.744075 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.669614 7.156634 5.215638 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.294913 5.786259 1.857738 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.854948 6.199642 0.507811 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.514409 1.261514 8.055831 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.162456 1.749016 6.779336 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.639862 2.063065 5.413586 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.432812 -0.580251 6.046208 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.923041 6.872979 6.888187 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.418255 7.252713 5.333226 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296206 4.503125 6.048434 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.010033 1.758116 6.747279 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.567835 2.194087 5.324815 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.723514 -0.598978 6.039647 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863778 4.549510 5.896768 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:09:24 46.441649 -1.52 +0.0000
+iter: 2 19:09:28 46.463993 -2.64 -2.46 +0.0000
+iter: 3 19:09:33 46.645221c -2.84 -2.51 +0.0000
+iter: 4 19:09:37 46.645977c -3.51 -2.93 +0.0000
+iter: 5 19:09:42 46.649239c -4.41 -2.98 +0.0000
+iter: 6 19:09:46 46.653962c -3.99 -3.05 +0.0000
+iter: 7 19:09:50 46.655901c -5.32 -3.33 -0.0000
+iter: 8 19:09:55 46.656542c -5.07 -3.54 -0.0000
+iter: 9 19:10:00 46.656421c -6.11 -3.93 -0.0000
+iter: 10 19:10:04 46.656498c -5.42 -3.86 -0.0000
+iter: 11 19:10:09 46.656537c -6.75 -4.23c -0.0000
+iter: 12 19:10:13 46.656568c -6.59 -4.33c -0.0000
+iter: 13 19:10:18 46.656565c -7.42c -4.58c -0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (1.865970, -10.946319, 0.028446) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1305.818406
+Potential: +1816.265363
+External: +0.000000
+XC: -473.732522
+Entropy (-ST): -0.000959
+Local: +9.942610
+SIC: +0.000000
+--------------------------
+Free energy: +46.656085
+Extrapolated: +46.656565
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.15538 1.00000 -71.15538 1.00000
+ 1 -66.83895 1.00000 -66.83895 1.00000
+ 2 -66.83761 1.00000 -66.83761 1.00000
+ 3 -66.83651 1.00000 -66.83651 1.00000
+ 4 -66.83598 1.00000 -66.83598 1.00000
+ 5 -66.83111 1.00000 -66.83111 1.00000
+ 6 -66.83003 1.00000 -66.83003 1.00000
+ 7 -66.82980 1.00000 -66.82980 1.00000
+ 8 -66.82924 1.00000 -66.82924 1.00000
+ 9 -66.82751 1.00000 -66.82751 1.00000
+ 10 -66.82750 1.00000 -66.82750 1.00000
+ 11 -66.82744 1.00000 -66.82744 1.00000
+ 12 -66.82727 1.00000 -66.82727 1.00000
+ 13 -66.78008 1.00000 -66.78008 1.00000
+ 14 -66.77903 1.00000 -66.77903 1.00000
+ 15 -66.77800 1.00000 -66.77800 1.00000
+ 16 -66.77755 1.00000 -66.77755 1.00000
+ 17 -66.75401 1.00000 -66.75401 1.00000
+ 18 -66.75300 1.00000 -66.75300 1.00000
+ 19 -66.75132 1.00000 -66.75132 1.00000
+ 20 -66.75076 1.00000 -66.75076 1.00000
+ 21 -66.74420 1.00000 -66.74420 1.00000
+ 22 -66.74382 1.00000 -66.74382 1.00000
+ 23 -66.74379 1.00000 -66.74379 1.00000
+ 24 -66.74357 1.00000 -66.74357 1.00000
+ 25 -66.73947 1.00000 -66.73947 1.00000
+ 26 -66.73841 1.00000 -66.73841 1.00000
+ 27 -66.73821 1.00000 -66.73821 1.00000
+ 28 -66.73772 1.00000 -66.73772 1.00000
+ 29 -66.73714 1.00000 -66.73714 1.00000
+ 30 -66.73691 1.00000 -66.73691 1.00000
+ 31 -66.51165 1.00000 -66.51165 1.00000
+ 32 -66.51121 1.00000 -66.51121 1.00000
+ 33 -66.51070 1.00000 -66.51070 1.00000
+ 34 -66.51069 1.00000 -66.51069 1.00000
+ 35 -66.47179 1.00000 -66.47179 1.00000
+ 36 -66.47137 1.00000 -66.47137 1.00000
+ 37 -66.47090 1.00000 -66.47090 1.00000
+ 38 -66.47081 1.00000 -66.47081 1.00000
+ 39 -66.44754 1.00000 -66.44754 1.00000
+ 40 -66.44734 1.00000 -66.44734 1.00000
+ 41 -66.41385 1.00000 -66.41385 1.00000
+ 42 -66.41366 1.00000 -66.41366 1.00000
+ 43 -66.36625 1.00000 -66.36625 1.00000
+ 44 -66.36609 1.00000 -66.36609 1.00000
+ 45 -66.33081 1.00000 -66.33081 1.00000
+ 46 -66.33001 1.00000 -66.33001 1.00000
+ 47 -66.32892 1.00000 -66.32892 1.00000
+ 48 -66.32853 1.00000 -66.32853 1.00000
+ 49 -37.88143 1.00000 -37.88143 1.00000
+ 50 -37.88136 1.00000 -37.88136 1.00000
+ 51 -37.87716 1.00000 -37.87716 1.00000
+ 52 -33.63513 1.00000 -33.63513 1.00000
+ 53 -33.62193 1.00000 -33.62193 1.00000
+ 54 -33.61213 1.00000 -33.61213 1.00000
+ 55 -33.60888 1.00000 -33.60888 1.00000
+ 56 -33.60505 1.00000 -33.60505 1.00000
+ 57 -33.60362 1.00000 -33.60362 1.00000
+ 58 -33.60082 1.00000 -33.60082 1.00000
+ 59 -33.60075 1.00000 -33.60075 1.00000
+ 60 -33.59390 1.00000 -33.59390 1.00000
+ 61 -33.59276 1.00000 -33.59276 1.00000
+ 62 -33.59265 1.00000 -33.59265 1.00000
+ 63 -33.59164 1.00000 -33.59164 1.00000
+ 64 -33.58974 1.00000 -33.58974 1.00000
+ 65 -33.58527 1.00000 -33.58527 1.00000
+ 66 -33.58243 1.00000 -33.58243 1.00000
+ 67 -33.58051 1.00000 -33.58051 1.00000
+ 68 -33.57247 1.00000 -33.57247 1.00000
+ 69 -33.57194 1.00000 -33.57194 1.00000
+ 70 -33.56957 1.00000 -33.56957 1.00000
+ 71 -33.56832 1.00000 -33.56832 1.00000
+ 72 -33.56766 1.00000 -33.56766 1.00000
+ 73 -33.56581 1.00000 -33.56581 1.00000
+ 74 -33.56478 1.00000 -33.56478 1.00000
+ 75 -33.56270 1.00000 -33.56270 1.00000
+ 76 -33.55969 1.00000 -33.55969 1.00000
+ 77 -33.55963 1.00000 -33.55963 1.00000
+ 78 -33.55939 1.00000 -33.55939 1.00000
+ 79 -33.55886 1.00000 -33.55886 1.00000
+ 80 -33.55501 1.00000 -33.55501 1.00000
+ 81 -33.55410 1.00000 -33.55410 1.00000
+ 82 -33.55162 1.00000 -33.55162 1.00000
+ 83 -33.55046 1.00000 -33.55046 1.00000
+ 84 -33.54963 1.00000 -33.54963 1.00000
+ 85 -33.54784 1.00000 -33.54784 1.00000
+ 86 -33.54622 1.00000 -33.54622 1.00000
+ 87 -33.54311 1.00000 -33.54311 1.00000
+ 88 -33.54190 1.00000 -33.54190 1.00000
+ 89 -33.54109 1.00000 -33.54109 1.00000
+ 90 -33.54024 1.00000 -33.54024 1.00000
+ 91 -33.53991 1.00000 -33.53991 1.00000
+ 92 -33.53882 1.00000 -33.53882 1.00000
+ 93 -33.53773 1.00000 -33.53773 1.00000
+ 94 -33.53524 1.00000 -33.53524 1.00000
+ 95 -33.53387 1.00000 -33.53387 1.00000
+ 96 -33.52890 1.00000 -33.52890 1.00000
+ 97 -33.52743 1.00000 -33.52743 1.00000
+ 98 -33.52525 1.00000 -33.52525 1.00000
+ 99 -33.52308 1.00000 -33.52308 1.00000
+ 100 -33.52082 1.00000 -33.52082 1.00000
+ 101 -33.52014 1.00000 -33.52014 1.00000
+ 102 -33.51606 1.00000 -33.51606 1.00000
+ 103 -33.51527 1.00000 -33.51527 1.00000
+ 104 -33.50636 1.00000 -33.50636 1.00000
+ 105 -33.50318 1.00000 -33.50318 1.00000
+ 106 -33.50169 1.00000 -33.50169 1.00000
+ 107 -33.50065 1.00000 -33.50065 1.00000
+ 108 -33.49958 1.00000 -33.49958 1.00000
+ 109 -33.49816 1.00000 -33.49816 1.00000
+ 110 -33.49786 1.00000 -33.49786 1.00000
+ 111 -33.49625 1.00000 -33.49625 1.00000
+ 112 -33.49420 1.00000 -33.49420 1.00000
+ 113 -33.49251 1.00000 -33.49251 1.00000
+ 114 -33.48951 1.00000 -33.48951 1.00000
+ 115 -33.48466 1.00000 -33.48466 1.00000
+ 116 -33.48070 1.00000 -33.48070 1.00000
+ 117 -33.48039 1.00000 -33.48039 1.00000
+ 118 -33.47882 1.00000 -33.47882 1.00000
+ 119 -33.47747 1.00000 -33.47747 1.00000
+ 120 -33.47219 1.00000 -33.47219 1.00000
+ 121 -33.47168 1.00000 -33.47168 1.00000
+ 122 -33.47022 1.00000 -33.47022 1.00000
+ 123 -33.46936 1.00000 -33.46936 1.00000
+ 124 -33.46783 1.00000 -33.46783 1.00000
+ 125 -33.46742 1.00000 -33.46742 1.00000
+ 126 -33.45877 1.00000 -33.45877 1.00000
+ 127 -33.45742 1.00000 -33.45742 1.00000
+ 128 -33.45718 1.00000 -33.45718 1.00000
+ 129 -33.45654 1.00000 -33.45654 1.00000
+ 130 -33.44408 1.00000 -33.44408 1.00000
+ 131 -33.44235 1.00000 -33.44235 1.00000
+ 132 -33.44227 1.00000 -33.44227 1.00000
+ 133 -33.44110 1.00000 -33.44110 1.00000
+ 134 -33.43986 1.00000 -33.43986 1.00000
+ 135 -33.43912 1.00000 -33.43912 1.00000
+ 136 -33.43894 1.00000 -33.43894 1.00000
+ 137 -33.43793 1.00000 -33.43793 1.00000
+ 138 -33.43640 1.00000 -33.43640 1.00000
+ 139 -33.43568 1.00000 -33.43568 1.00000
+ 140 -33.43461 1.00000 -33.43461 1.00000
+ 141 -33.43369 1.00000 -33.43369 1.00000
+ 142 -33.25226 1.00000 -33.25226 1.00000
+ 143 -33.25155 1.00000 -33.25155 1.00000
+ 144 -33.25071 1.00000 -33.25071 1.00000
+ 145 -33.25048 1.00000 -33.25048 1.00000
+ 146 -33.24830 1.00000 -33.24830 1.00000
+ 147 -33.24735 1.00000 -33.24735 1.00000
+ 148 -33.24711 1.00000 -33.24711 1.00000
+ 149 -33.24653 1.00000 -33.24653 1.00000
+ 150 -33.24649 1.00000 -33.24649 1.00000
+ 151 -33.24599 1.00000 -33.24599 1.00000
+ 152 -33.24596 1.00000 -33.24596 1.00000
+ 153 -33.24562 1.00000 -33.24562 1.00000
+ 154 -33.21827 1.00000 -33.21827 1.00000
+ 155 -33.21800 1.00000 -33.21800 1.00000
+ 156 -33.21770 1.00000 -33.21770 1.00000
+ 157 -33.21715 1.00000 -33.21715 1.00000
+ 158 -33.21437 1.00000 -33.21437 1.00000
+ 159 -33.21430 1.00000 -33.21430 1.00000
+ 160 -33.21421 1.00000 -33.21421 1.00000
+ 161 -33.21393 1.00000 -33.21393 1.00000
+ 162 -33.19469 1.00000 -33.19469 1.00000
+ 163 -33.19451 1.00000 -33.19451 1.00000
+ 164 -33.19277 1.00000 -33.19277 1.00000
+ 165 -33.19259 1.00000 -33.19259 1.00000
+ 166 -33.19254 1.00000 -33.19254 1.00000
+ 167 -33.19222 1.00000 -33.19222 1.00000
+ 168 -33.19101 1.00000 -33.19101 1.00000
+ 169 -33.19083 1.00000 -33.19083 1.00000
+ 170 -33.17006 1.00000 -33.17006 1.00000
+ 171 -33.16977 1.00000 -33.16977 1.00000
+ 172 -33.16092 1.00000 -33.16092 1.00000
+ 173 -33.16082 1.00000 -33.16082 1.00000
+ 174 -33.15783 1.00000 -33.15783 1.00000
+ 175 -33.15765 1.00000 -33.15765 1.00000
+ 176 -33.13745 1.00000 -33.13745 1.00000
+ 177 -33.13738 1.00000 -33.13738 1.00000
+ 178 -33.10602 1.00000 -33.10602 1.00000
+ 179 -33.10601 1.00000 -33.10601 1.00000
+ 180 -33.10186 1.00000 -33.10186 1.00000
+ 181 -33.10132 1.00000 -33.10132 1.00000
+ 182 -33.09730 1.00000 -33.09730 1.00000
+ 183 -33.09690 1.00000 -33.09690 1.00000
+ 184 -33.08212 1.00000 -33.08212 1.00000
+ 185 -33.08067 1.00000 -33.08067 1.00000
+ 186 -33.07024 1.00000 -33.07024 1.00000
+ 187 -33.06800 1.00000 -33.06800 1.00000
+ 188 -33.06790 1.00000 -33.06790 1.00000
+ 189 -33.06699 1.00000 -33.06699 1.00000
+ 190 -33.06493 1.00000 -33.06493 1.00000
+ 191 -33.06490 1.00000 -33.06490 1.00000
+ 192 -33.06453 1.00000 -33.06453 1.00000
+ 193 -33.06397 1.00000 -33.06397 1.00000
+ 194 -33.05382 1.00000 -33.05382 1.00000
+ 195 -33.05374 1.00000 -33.05374 1.00000
+ 196 -14.35258 1.00000 -14.35258 1.00000
+ 197 -13.96240 1.00000 -13.96240 1.00000
+ 198 -13.90155 1.00000 -13.90155 1.00000
+ 199 -13.89279 1.00000 -13.89279 1.00000
+ 200 -13.87515 1.00000 -13.87515 1.00000
+ 201 -13.87293 1.00000 -13.87293 1.00000
+ 202 -13.85659 1.00000 -13.85659 1.00000
+ 203 -13.81911 1.00000 -13.81911 1.00000
+ 204 -13.74991 1.00000 -13.74991 1.00000
+ 205 -13.72640 1.00000 -13.72640 1.00000
+ 206 -13.70506 1.00000 -13.70506 1.00000
+ 207 -13.63376 1.00000 -13.63376 1.00000
+ 208 -13.59123 1.00000 -13.59123 1.00000
+ 209 -13.58028 1.00000 -13.58028 1.00000
+ 210 -13.53817 1.00000 -13.53817 1.00000
+ 211 -13.53744 1.00000 -13.53744 1.00000
+ 212 -13.47837 1.00000 -13.47837 1.00000
+ 213 -13.44884 1.00000 -13.44884 1.00000
+ 214 -13.42037 1.00000 -13.42037 1.00000
+ 215 -13.39317 1.00000 -13.39317 1.00000
+ 216 -13.38317 1.00000 -13.38317 1.00000
+ 217 -13.29740 1.00000 -13.29740 1.00000
+ 218 -13.29078 1.00000 -13.29078 1.00000
+ 219 -13.28927 1.00000 -13.28927 1.00000
+ 220 -13.27211 1.00000 -13.27211 1.00000
+ 221 -13.25693 1.00000 -13.25693 1.00000
+ 222 -13.23344 1.00000 -13.23344 1.00000
+ 223 -13.22602 1.00000 -13.22602 1.00000
+ 224 -13.22528 1.00000 -13.22528 1.00000
+ 225 -13.20475 1.00000 -13.20475 1.00000
+ 226 -13.19134 1.00000 -13.19134 1.00000
+ 227 -13.18277 1.00000 -13.18277 1.00000
+ 228 -13.17790 1.00000 -13.17790 1.00000
+ 229 -13.16810 1.00000 -13.16810 1.00000
+ 230 -13.16150 1.00000 -13.16150 1.00000
+ 231 -13.15610 1.00000 -13.15610 1.00000
+ 232 -13.13785 1.00000 -13.13785 1.00000
+ 233 -13.13518 1.00000 -13.13518 1.00000
+ 234 -13.12466 1.00000 -13.12466 1.00000
+ 235 -13.11549 1.00000 -13.11549 1.00000
+ 236 -13.10504 1.00000 -13.10504 1.00000
+ 237 -13.09779 1.00000 -13.09779 1.00000
+ 238 -13.07731 1.00000 -13.07731 1.00000
+ 239 -13.05050 1.00000 -13.05050 1.00000
+ 240 -13.02654 1.00000 -13.02654 1.00000
+ 241 -13.01284 1.00000 -13.01284 1.00000
+ 242 -12.97391 1.00000 -12.97391 1.00000
+ 243 0.45784 1.00000 0.45784 1.00000
+ 244 0.46612 1.00000 0.46612 1.00000
+ 245 0.46833 1.00000 0.46833 1.00000
+ 246 0.63322 1.00000 0.63322 1.00000
+ 247 0.80258 1.00000 0.80258 1.00000
+ 248 0.97425 1.00000 0.97425 1.00000
+ 249 0.97700 1.00000 0.97700 1.00000
+ 250 0.97865 1.00000 0.97865 1.00000
+ 251 1.29198 1.00000 1.29198 1.00000
+ 252 1.29871 1.00000 1.29871 1.00000
+ 253 1.39447 1.00000 1.39447 1.00000
+ 254 1.39820 1.00000 1.39820 1.00000
+ 255 1.45479 1.00000 1.45479 1.00000
+ 256 1.51131 1.00000 1.51131 1.00000
+ 257 1.54198 1.00000 1.54198 1.00000
+ 258 1.56366 1.00000 1.56366 1.00000
+ 259 1.58366 1.00000 1.58366 1.00000
+ 260 1.59115 1.00000 1.59115 1.00000
+ 261 1.60399 1.00000 1.60399 1.00000
+ 262 1.62227 1.00000 1.62227 1.00000
+ 263 1.64088 1.00000 1.64088 1.00000
+ 264 1.65051 1.00000 1.65051 1.00000
+ 265 1.66398 1.00000 1.66398 1.00000
+ 266 1.69737 1.00000 1.69737 1.00000
+ 267 1.74553 1.00000 1.74553 1.00000
+ 268 1.74725 1.00000 1.74725 1.00000
+ 269 1.78511 1.00000 1.78511 1.00000
+ 270 1.80217 1.00000 1.80217 1.00000
+ 271 1.80545 1.00000 1.80545 1.00000
+ 272 1.82445 1.00000 1.82445 1.00000
+ 273 1.90072 1.00000 1.90072 1.00000
+ 274 1.95128 1.00000 1.95128 1.00000
+ 275 1.95407 1.00000 1.95407 1.00000
+ 276 2.05984 1.00000 2.05984 1.00000
+ 277 2.06091 1.00000 2.06091 1.00000
+ 278 2.07937 1.00000 2.07937 1.00000
+ 279 2.17190 1.00000 2.17190 1.00000
+ 280 2.19776 1.00000 2.19776 1.00000
+ 281 2.24311 1.00000 2.24311 1.00000
+ 282 2.27540 1.00000 2.27540 1.00000
+ 283 2.31438 1.00000 2.31438 1.00000
+ 284 2.41054 1.00000 2.41054 1.00000
+ 285 2.43790 1.00000 2.43790 1.00000
+ 286 2.47483 1.00000 2.47483 1.00000
+ 287 2.49372 1.00000 2.49372 1.00000
+ 288 2.55298 1.00000 2.55298 1.00000
+ 289 2.58648 1.00000 2.58648 1.00000
+ 290 2.61207 1.00000 2.61207 1.00000
+ 291 2.64611 1.00000 2.64611 1.00000
+ 292 2.70656 1.00000 2.70656 1.00000
+ 293 2.71940 1.00000 2.71940 1.00000
+ 294 2.78872 1.00000 2.78872 1.00000
+ 295 2.84107 1.00000 2.84107 1.00000
+ 296 2.84877 1.00000 2.84877 1.00000
+ 297 2.91264 1.00000 2.91264 1.00000
+ 298 2.95708 1.00000 2.95708 1.00000
+ 299 3.01298 1.00000 3.01298 1.00000
+ 300 3.06786 1.00000 3.06786 1.00000
+ 301 3.08482 1.00000 3.08482 1.00000
+ 302 3.16143 1.00000 3.16143 1.00000
+ 303 3.23556 1.00000 3.23556 1.00000
+ 304 3.24835 1.00000 3.24835 1.00000
+ 305 3.42640 1.00000 3.42640 1.00000
+ 306 3.45372 1.00000 3.45372 1.00000
+ 307 3.46692 1.00000 3.46692 1.00000
+ 308 3.47993 1.00000 3.47993 1.00000
+ 309 3.50434 1.00000 3.50434 1.00000
+ 310 3.61628 1.00000 3.61628 1.00000
+ 311 3.64793 1.00000 3.64793 1.00000
+ 312 3.66856 1.00000 3.66856 1.00000
+ 313 3.77813 1.00000 3.77813 1.00000
+ 314 4.04296 1.00000 4.04296 1.00000
+ 315 4.05988 1.00000 4.05988 1.00000
+ 316 4.07495 1.00000 4.07495 1.00000
+ 317 4.10651 1.00000 4.10651 1.00000
+ 318 4.10987 1.00000 4.10987 1.00000
+ 319 4.15478 1.00000 4.15478 1.00000
+ 320 4.15540 1.00000 4.15540 1.00000
+ 321 4.15639 1.00000 4.15639 1.00000
+ 322 4.19935 1.00000 4.19935 1.00000
+ 323 4.20473 1.00000 4.20473 1.00000
+ 324 4.20802 1.00000 4.20802 1.00000
+ 325 4.21326 1.00000 4.21326 1.00000
+ 326 4.21907 1.00000 4.21907 1.00000
+ 327 4.31812 1.00000 4.31812 1.00000
+ 328 4.35409 1.00000 4.35409 1.00000
+ 329 4.35856 1.00000 4.35856 1.00000
+ 330 4.37216 1.00000 4.37216 1.00000
+ 331 4.37508 1.00000 4.37508 1.00000
+ 332 4.37542 1.00000 4.37542 1.00000
+ 333 4.37631 1.00000 4.37631 1.00000
+ 334 4.39409 1.00000 4.39409 1.00000
+ 335 4.42246 1.00000 4.42246 1.00000
+ 336 4.42266 1.00000 4.42266 1.00000
+ 337 4.42408 1.00000 4.42408 1.00000
+ 338 4.45557 1.00000 4.45557 1.00000
+ 339 4.48698 1.00000 4.48698 1.00000
+ 340 4.51018 1.00000 4.51018 1.00000
+ 341 4.51680 1.00000 4.51680 1.00000
+ 342 4.54296 1.00000 4.54296 1.00000
+ 343 4.55462 1.00000 4.55462 1.00000
+ 344 4.59560 1.00000 4.59560 1.00000
+ 345 4.60884 1.00000 4.60884 1.00000
+ 346 4.62920 1.00000 4.62920 1.00000
+ 347 4.63929 1.00000 4.63929 1.00000
+ 348 4.64594 1.00000 4.64594 1.00000
+ 349 4.65295 1.00000 4.65295 1.00000
+ 350 4.66514 1.00000 4.66514 1.00000
+ 351 4.67099 1.00000 4.67099 1.00000
+ 352 4.67594 1.00000 4.67594 1.00000
+ 353 4.72936 1.00000 4.72936 1.00000
+ 354 4.76106 1.00000 4.76106 1.00000
+ 355 4.77263 1.00000 4.77263 1.00000
+ 356 4.77449 1.00000 4.77449 1.00000
+ 357 4.77786 1.00000 4.77786 1.00000
+ 358 4.78023 1.00000 4.78023 1.00000
+ 359 4.79601 1.00000 4.79601 1.00000
+ 360 4.82070 1.00000 4.82070 1.00000
+ 361 4.84305 1.00000 4.84305 1.00000
+ 362 4.87397 1.00000 4.87397 1.00000
+ 363 4.89939 1.00000 4.89939 1.00000
+ 364 5.03246 1.00000 5.03246 1.00000
+ 365 5.03676 1.00000 5.03676 1.00000
+ 366 5.04098 1.00000 5.04098 1.00000
+ 367 5.04778 1.00000 5.04778 1.00000
+ 368 5.06642 1.00000 5.06642 1.00000
+ 369 5.08265 1.00000 5.08265 1.00000
+ 370 5.09620 1.00000 5.09620 1.00000
+ 371 5.12276 1.00000 5.12276 1.00000
+ 372 5.14411 1.00000 5.14411 1.00000
+ 373 5.19835 1.00000 5.19835 1.00000
+ 374 5.20151 1.00000 5.20151 1.00000
+ 375 5.25586 0.99999 5.25586 0.99999
+ 376 5.26290 0.99999 5.26290 0.99999
+ 377 5.27921 0.99999 5.27921 0.99999
+ 378 5.29656 0.99999 5.29656 0.99999
+ 379 5.38137 0.99998 5.38137 0.99998
+ 380 5.42955 0.99997 5.42955 0.99997
+ 381 5.44190 0.99996 5.44190 0.99996
+ 382 5.45839 0.99996 5.45839 0.99996
+ 383 5.48055 0.99995 5.48055 0.99995
+ 384 7.30245 0.00023 7.30245 0.00023
+ 385 9.55967 0.00000 9.55967 0.00000
+ 386 10.94244 0.00000 10.94244 0.00000
+ 387 11.01576 0.00000 11.01576 0.00000
+ 388 11.07100 0.00000 11.07100 0.00000
+ 389 11.71762 0.00000 11.71762 0.00000
+ 390 12.15987 0.00000 12.15987 0.00000
+ 391 12.30174 0.00000 12.30174 0.00000
+ 392 12.37857 0.00000 12.37857 0.00000
+ 393 12.45351 0.00000 12.45351 0.00000
+ 394 12.56347 0.00000 12.56347 0.00000
+ 395 12.56946 0.00000 12.56946 0.00000
+ 396 12.61297 0.00000 12.61297 0.00000
+ 397 12.63900 0.00000 12.63900 0.00000
+ 398 12.85249 0.00000 12.85249 0.00000
+ 399 12.90678 0.00000 12.90678 0.00000
+ 400 12.96908 0.00000 12.96908 0.00000
+ 401 13.19536 0.00000 13.19536 0.00000
+ 402 13.28340 0.00000 13.28340 0.00000
+ 403 13.59122 0.00000 13.59122 0.00000
+ 404 13.59447 0.00000 13.59447 0.00000
+ 405 13.75102 0.00000 13.75102 0.00000
+ 406 13.86011 0.00000 13.86011 0.00000
+ 407 13.86222 0.00000 13.86222 0.00000
+ 408 14.01442 0.00000 14.01442 0.00000
+ 409 14.03680 0.00000 14.03680 0.00000
+ 410 14.05747 0.00000 14.05747 0.00000
+ 411 14.14234 0.00000 14.14234 0.00000
+ 412 14.19295 0.00000 14.19295 0.00000
+ 413 14.43692 0.00000 14.43692 0.00000
+ 414 14.51859 0.00000 14.51859 0.00000
+ 415 14.53139 0.00000 14.53139 0.00000
+ 416 14.65118 0.00000 14.65118 0.00000
+ 417 14.68638 0.00000 14.68638 0.00000
+ 418 14.86041 0.00000 14.86041 0.00000
+ 419 14.91916 0.00000 14.91916 0.00000
+ 420 14.97362 0.00000 14.97362 0.00000
+ 421 15.04544 0.00000 15.04544 0.00000
+ 422 15.05580 0.00000 15.05580 0.00000
+ 423 15.10213 0.00000 15.10213 0.00000
+ 424 15.20864 0.00000 15.20864 0.00000
+ 425 15.27587 0.00000 15.27587 0.00000
+ 426 15.35889 0.00000 15.35889 0.00000
+ 427 15.41933 0.00000 15.41933 0.00000
+ 428 15.45378 0.00000 15.45378 0.00000
+ 429 15.45784 0.00000 15.45784 0.00000
+ 430 15.52821 0.00000 15.52821 0.00000
+ 431 15.56850 0.00000 15.56850 0.00000
+ 432 15.63527 0.00000 15.63527 0.00000
+ 433 15.79356 0.00000 15.79356 0.00000
+ 434 15.87729 0.00000 15.87729 0.00000
+ 435 15.94454 0.00000 15.94454 0.00000
+ 436 15.97821 0.00000 15.97821 0.00000
+ 437 15.98609 0.00000 15.98609 0.00000
+ 438 16.22592 0.00000 16.22592 0.00000
+ 439 16.23719 0.00000 16.23719 0.00000
+ 440 16.26278 0.00000 16.26278 0.00000
+ 441 16.31468 0.00000 16.31468 0.00000
+ 442 16.34235 0.00000 16.34235 0.00000
+ 443 16.37131 0.00000 16.37131 0.00000
+ 444 16.42800 0.00000 16.42800 0.00000
+ 445 16.45947 0.00000 16.45947 0.00000
+ 446 16.49325 0.00000 16.49325 0.00000
+ 447 16.50503 0.00000 16.50503 0.00000
+ 448 16.59031 0.00000 16.59031 0.00000
+ 449 16.62653 0.00000 16.62653 0.00000
+ 450 16.64350 0.00000 16.64350 0.00000
+ 451 16.69863 0.00000 16.69863 0.00000
+ 452 16.70793 0.00000 16.70793 0.00000
+ 453 16.83650 0.00000 16.83650 0.00000
+ 454 16.84877 0.00000 16.84877 0.00000
+ 455 16.94083 0.00000 16.94083 0.00000
+ 456 16.97296 0.00000 16.97296 0.00000
+ 457 17.03473 0.00000 17.03473 0.00000
+ 458 17.12099 0.00000 17.12099 0.00000
+ 459 17.18133 0.00000 17.18133 0.00000
+ 460 17.25676 0.00000 17.25676 0.00000
+ 461 17.28683 0.00000 17.28683 0.00000
+ 462 17.31212 0.00000 17.31212 0.00000
+ 463 17.50288 0.00000 17.50288 0.00000
+ 464 17.63015 0.00000 17.63015 0.00000
+
+Fermi level: 6.46407
+
+Gap: 1.822 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.08793 0.16614 0.17723
+ 1 Mg 0.00464 -0.00641 -0.00085
+ 2 Mg -0.06066 -0.09400 0.20493
+ 3 Mg 0.06457 -0.04809 0.20547
+ 4 Mg -0.00464 0.00641 0.00085
+ 5 Mg 0.15927 -0.04548 -0.32265
+ 6 Mg -0.08793 -0.16614 -0.17723
+ 7 Mg 0.11898 -0.19457 -0.04232
+ 8 Mg 0.33529 0.12907 0.04963
+ 9 Mg -0.06457 0.04809 -0.20547
+ 10 Mg 0.21445 -0.00861 -0.05470
+ 11 Mg 0.06066 0.09400 -0.20493
+ 12 Mg 0.36006 0.40851 -0.52350
+ 13 Mg 0.15034 0.07028 -0.14668
+ 14 Mg 0.13686 -0.23470 0.17606
+ 15 Mg 0.09770 0.18935 -0.08766
+ 16 Mg 0.04520 0.22232 -0.04831
+ 17 Mg -0.06068 -0.16153 -0.19228
+ 18 Mg -0.00068 -0.69285 -0.21338
+ 19 Mg 0.16945 -0.14419 -0.05982
+ 20 Mg -0.34144 -0.04078 -0.63098
+ 21 Mg 0.57056 -0.48261 -1.19939
+ 22 Mg 0.71711 -0.22643 -0.07115
+ 23 Mg -0.22386 0.04591 -0.04786
+ 24 Mg -0.55745 1.06251 -0.68446
+ 25 Mg 1.15610 0.77447 0.24618
+ 26 Mg 0.00140 0.00743 -0.00248
+ 27 Mg -0.16945 0.14419 0.05982
+ 28 Mg 0.00068 0.69285 0.21338
+ 29 Mg -0.04520 -0.22232 0.04831
+ 30 Mg -0.09770 -0.18935 0.08766
+ 31 Mg -0.13686 0.23470 -0.17606
+ 32 Mg -0.15006 0.03364 -0.15828
+ 33 Mg -1.15610 -0.77447 -0.24618
+ 34 Mg 0.55745 -1.06251 0.68446
+ 35 Mg -0.71711 0.22643 0.07115
+ 36 Mg -0.57056 0.48261 1.19939
+ 37 Mg 0.34144 0.04078 0.63098
+ 38 Mg -0.33529 -0.12907 -0.04963
+ 39 Mg -0.11898 0.19457 0.04232
+ 40 Mg -0.00140 -0.00743 0.00248
+ 41 Mg -0.15927 0.04548 0.32265
+ 42 Mg -0.15034 -0.07028 0.14668
+ 43 Mg -0.36006 -0.40851 0.52350
+ 44 Mg 0.15006 -0.03364 0.15828
+ 45 Mg -0.21445 0.00861 0.05470
+ 46 Mg 0.06068 0.16153 0.19228
+ 47 Mg 0.22386 -0.04591 0.04786
+ 48 Mg 0.00000 -0.00000 -0.00000
+ 49 O 0.17600 -0.04804 0.01512
+ 50 O 0.99070 0.51713 0.13675
+ 51 O 0.03339 0.01614 0.00704
+ 52 O -0.07269 -0.13934 0.09594
+ 53 O -0.02249 -0.00380 0.01241
+ 54 O 0.00000 0.00000 0.00000
+ 55 O -0.09034 0.00223 0.01946
+ 56 O 0.07269 0.13934 -0.09594
+ 57 O 0.06467 0.03504 0.12082
+ 58 O 0.05225 0.00883 -0.02884
+ 59 O 0.00000 0.00000 0.00000
+ 60 O -0.06072 -0.02777 0.06394
+ 61 O -0.99070 -0.51713 -0.13675
+ 62 O -0.05883 -0.03406 -0.12404
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O -0.17600 0.04804 -0.01512
+ 65 O -0.02421 -0.00409 0.01336
+ 66 O 0.06072 0.02777 -0.06394
+ 67 O -0.51028 0.95773 -0.63109
+ 68 O -0.16692 0.09254 0.05614
+ 69 O -0.03339 -0.01614 -0.00704
+ 70 O 0.00400 0.00068 -0.00221
+ 71 O 0.09034 -0.00223 -0.01946
+ 72 O -0.04785 -0.03068 -0.09608
+ 73 O -0.10649 -0.13875 0.09480
+ 74 O 0.02249 0.00380 -0.01241
+ 75 O 0.06329 0.08849 -0.14722
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.15112 0.10151 0.02762
+ 78 O 0.10649 0.13875 -0.09480
+ 79 O 0.04785 0.03068 0.09608
+ 80 O -0.05225 -0.00883 0.02884
+ 81 O 0.01495 -0.00797 -0.03373
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.51323 -0.26292 -0.96699
+ 84 O 0.16692 -0.09254 -0.05614
+ 85 O 0.51028 -0.95773 0.63109
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.02421 0.00409 -0.01336
+ 88 O -0.51323 0.26292 0.96699
+ 89 O 0.05883 0.03406 0.12404
+ 90 O -0.00000 0.00000 0.00000
+ 91 O -0.00400 -0.00068 0.00221
+ 92 O 0.15112 -0.10151 -0.02762
+ 93 O -0.06467 -0.03504 -0.12082
+ 94 O -0.06329 -0.08849 0.14722
+ 95 O -0.01495 0.00797 0.03373
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O OOMMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMgMO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301489 0.113066 7.785926 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576987 -2.172746 7.115856 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.159850 5.251985 7.787493 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.433696 2.907055 7.069500 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858262 0.139123 7.828162 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712064 0.568507 6.386967 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.582764 -2.146689 7.158091 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.029342 -1.705262 5.717121 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.563350 -1.291184 4.275517 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.003754 5.227438 7.874517 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.614811 5.668534 6.433018 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.722399 2.882508 7.156525 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.868310 3.325445 5.704519 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.833863 3.760144 4.284209 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.446759 0.563394 6.416038 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.851112 0.971653 4.998977 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.743809 1.405545 3.563983 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.180366 -1.707614 5.724079 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579781 -1.283087 4.280209 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.030180 -0.832891 2.850058 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.587299 5.672734 6.423604 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.163039 6.244241 5.323060 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.596066 6.547602 3.561404 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.334117 3.323968 5.714720 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.883931 3.468459 4.474589 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.187503 3.986109 2.775915 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017929 1.011266 4.979755 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.467631 1.413926 3.554521 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857670 1.864122 2.124370 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.181260 -0.824510 2.840596 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.586339 -0.390618 1.405602 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.009308 0.017641 -0.011459 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.197200 6.106560 5.003318 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.906228 6.763042 3.628664 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.165206 7.280692 1.929990 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.314792 4.201549 2.843175 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.881764 4.504910 1.081519 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.868574 5.076417 -0.019025 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.000800 1.872219 2.129062 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.466792 2.286298 0.687458 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731873 -0.430231 1.424824 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.149514 0.012528 0.017612 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.197214 6.989007 2.120370 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.587035 7.423707 0.700060 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.833877 4.642592 1.401261 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.333536 5.080617 -0.028439 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.569437 2.288650 0.680500 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.696960 7.425183 0.689859 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.293700 -0.165564 4.622252 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.436578 7.783939 3.938981 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.297809 4.961129 4.553174 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.135461 2.622802 3.918495 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.841295 -0.142205 4.615555 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.759704 7.572302 3.870438 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.895616 8.126349 2.486084 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.287434 8.555531 1.081402 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.575329 4.963038 4.546367 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.053775 2.767008 3.872678 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.594499 2.965212 2.465598 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.136179 3.495984 1.069674 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.856250 0.746599 1.782326 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.869921 1.161229 0.358560 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.664950 7.982143 2.531901 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.928227 8.699310 0.982199 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.710288 6.386707 8.165390 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.579084 5.788022 1.851405 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015042 6.246044 0.356084 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.478430 3.176849 2.534141 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.048570 3.592255 1.187880 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.587785 1.312223 8.201172 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.278746 0.723240 1.789024 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.714734 1.181175 0.363009 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.449541 6.377699 8.197153 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.287116 6.822270 6.742846 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.670155 7.156897 5.216699 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.294054 5.786114 1.858212 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.855119 6.199478 0.507597 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.507359 1.257687 8.042353 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.164614 1.747786 6.778628 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.646952 2.049841 5.422380 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.432470 -0.580193 6.046019 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.930092 6.876806 6.901664 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.417454 7.253167 5.334905 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296316 4.503107 6.048495 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.012090 1.756794 6.746864 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.568709 2.193621 5.323177 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.722717 -0.600139 6.041570 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863606 4.549674 5.896982 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:10:26 46.350782 -3.01 -0.0000
+iter: 2 19:10:30 46.351519 -4.20 -3.09 -0.0000
+iter: 3 19:10:35 46.357275c -4.25 -3.12 -0.0000
+iter: 4 19:10:39 46.356838c -4.71 -3.50 +0.0000
+iter: 5 19:10:44 46.358226c -5.28 -3.63 +0.0000
+iter: 6 19:10:48 46.358063c -5.72 -3.88 +0.0000
+iter: 7 19:10:53 46.358242c -6.40 -3.96 +0.0000
+iter: 8 19:10:58 46.358342c -6.08 -4.24c -0.0000
+iter: 9 19:11:02 46.358331c -7.33 -4.62c -0.0000
+iter: 10 19:11:07 46.358342c -7.08 -4.57c -0.0000
+iter: 11 19:11:11 46.358342c -8.02c -5.04c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (1.433163, -10.168627, -0.517431) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1309.171343
+Potential: +1818.741535
+External: +0.000000
+XC: -473.056183
+Entropy (-ST): -0.001972
+Local: +9.845320
+SIC: +0.000000
+--------------------------
+Free energy: +46.357356
+Extrapolated: +46.358342
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.32570 1.00000 -71.32570 1.00000
+ 1 -66.85402 1.00000 -66.85402 1.00000
+ 2 -66.85376 1.00000 -66.85376 1.00000
+ 3 -66.84764 1.00000 -66.84764 1.00000
+ 4 -66.84714 1.00000 -66.84714 1.00000
+ 5 -66.84699 1.00000 -66.84699 1.00000
+ 6 -66.84648 1.00000 -66.84648 1.00000
+ 7 -66.82587 1.00000 -66.82587 1.00000
+ 8 -66.82536 1.00000 -66.82536 1.00000
+ 9 -66.82383 1.00000 -66.82383 1.00000
+ 10 -66.82376 1.00000 -66.82376 1.00000
+ 11 -66.81321 1.00000 -66.81321 1.00000
+ 12 -66.81248 1.00000 -66.81248 1.00000
+ 13 -66.81112 1.00000 -66.81112 1.00000
+ 14 -66.81058 1.00000 -66.81058 1.00000
+ 15 -66.81051 1.00000 -66.81051 1.00000
+ 16 -66.81028 1.00000 -66.81028 1.00000
+ 17 -66.80983 1.00000 -66.80983 1.00000
+ 18 -66.80911 1.00000 -66.80911 1.00000
+ 19 -66.76615 1.00000 -66.76615 1.00000
+ 20 -66.76553 1.00000 -66.76553 1.00000
+ 21 -66.76409 1.00000 -66.76409 1.00000
+ 22 -66.76407 1.00000 -66.76407 1.00000
+ 23 -66.72215 1.00000 -66.72215 1.00000
+ 24 -66.72123 1.00000 -66.72123 1.00000
+ 25 -66.71927 1.00000 -66.71927 1.00000
+ 26 -66.71887 1.00000 -66.71887 1.00000
+ 27 -66.71425 1.00000 -66.71425 1.00000
+ 28 -66.71399 1.00000 -66.71399 1.00000
+ 29 -66.71342 1.00000 -66.71342 1.00000
+ 30 -66.71340 1.00000 -66.71340 1.00000
+ 31 -66.50891 1.00000 -66.50891 1.00000
+ 32 -66.50847 1.00000 -66.50847 1.00000
+ 33 -66.50799 1.00000 -66.50799 1.00000
+ 34 -66.50794 1.00000 -66.50794 1.00000
+ 35 -66.48656 1.00000 -66.48656 1.00000
+ 36 -66.48634 1.00000 -66.48634 1.00000
+ 37 -66.45678 1.00000 -66.45678 1.00000
+ 38 -66.45625 1.00000 -66.45625 1.00000
+ 39 -66.45570 1.00000 -66.45570 1.00000
+ 40 -66.45568 1.00000 -66.45568 1.00000
+ 41 -66.45360 1.00000 -66.45360 1.00000
+ 42 -66.45351 1.00000 -66.45351 1.00000
+ 43 -66.30911 1.00000 -66.30911 1.00000
+ 44 -66.30894 1.00000 -66.30894 1.00000
+ 45 -66.26415 1.00000 -66.26415 1.00000
+ 46 -66.26336 1.00000 -66.26336 1.00000
+ 47 -66.26218 1.00000 -66.26218 1.00000
+ 48 -66.26180 1.00000 -66.26180 1.00000
+ 49 -38.05229 1.00000 -38.05229 1.00000
+ 50 -38.05223 1.00000 -38.05223 1.00000
+ 51 -38.04822 1.00000 -38.04822 1.00000
+ 52 -33.68216 1.00000 -33.68216 1.00000
+ 53 -33.67865 1.00000 -33.67865 1.00000
+ 54 -33.67237 1.00000 -33.67237 1.00000
+ 55 -33.66974 1.00000 -33.66974 1.00000
+ 56 -33.66968 1.00000 -33.66968 1.00000
+ 57 -33.66933 1.00000 -33.66933 1.00000
+ 58 -33.60688 1.00000 -33.60688 1.00000
+ 59 -33.60247 1.00000 -33.60247 1.00000
+ 60 -33.59779 1.00000 -33.59779 1.00000
+ 61 -33.59526 1.00000 -33.59526 1.00000
+ 62 -33.58791 1.00000 -33.58791 1.00000
+ 63 -33.58630 1.00000 -33.58630 1.00000
+ 64 -33.58509 1.00000 -33.58509 1.00000
+ 65 -33.58470 1.00000 -33.58470 1.00000
+ 66 -33.58207 1.00000 -33.58207 1.00000
+ 67 -33.58162 1.00000 -33.58162 1.00000
+ 68 -33.57947 1.00000 -33.57947 1.00000
+ 69 -33.57778 1.00000 -33.57778 1.00000
+ 70 -33.57722 1.00000 -33.57722 1.00000
+ 71 -33.57162 1.00000 -33.57162 1.00000
+ 72 -33.56563 1.00000 -33.56563 1.00000
+ 73 -33.56327 1.00000 -33.56327 1.00000
+ 74 -33.56231 1.00000 -33.56231 1.00000
+ 75 -33.56070 1.00000 -33.56070 1.00000
+ 76 -33.55956 1.00000 -33.55956 1.00000
+ 77 -33.55697 1.00000 -33.55697 1.00000
+ 78 -33.55675 1.00000 -33.55675 1.00000
+ 79 -33.55494 1.00000 -33.55494 1.00000
+ 80 -33.55338 1.00000 -33.55338 1.00000
+ 81 -33.55023 1.00000 -33.55023 1.00000
+ 82 -33.54985 1.00000 -33.54985 1.00000
+ 83 -33.54881 1.00000 -33.54881 1.00000
+ 84 -33.54675 1.00000 -33.54675 1.00000
+ 85 -33.54651 1.00000 -33.54651 1.00000
+ 86 -33.54548 1.00000 -33.54548 1.00000
+ 87 -33.54344 1.00000 -33.54344 1.00000
+ 88 -33.54325 1.00000 -33.54325 1.00000
+ 89 -33.54295 1.00000 -33.54295 1.00000
+ 90 -33.54099 1.00000 -33.54099 1.00000
+ 91 -33.53944 1.00000 -33.53944 1.00000
+ 92 -33.53824 1.00000 -33.53824 1.00000
+ 93 -33.53706 1.00000 -33.53706 1.00000
+ 94 -33.53536 1.00000 -33.53536 1.00000
+ 95 -33.53476 1.00000 -33.53476 1.00000
+ 96 -33.53309 1.00000 -33.53309 1.00000
+ 97 -33.53036 1.00000 -33.53036 1.00000
+ 98 -33.52780 1.00000 -33.52780 1.00000
+ 99 -33.52603 1.00000 -33.52603 1.00000
+ 100 -33.52526 1.00000 -33.52526 1.00000
+ 101 -33.52477 1.00000 -33.52477 1.00000
+ 102 -33.52414 1.00000 -33.52414 1.00000
+ 103 -33.52132 1.00000 -33.52132 1.00000
+ 104 -33.51965 1.00000 -33.51965 1.00000
+ 105 -33.51777 1.00000 -33.51777 1.00000
+ 106 -33.51751 1.00000 -33.51751 1.00000
+ 107 -33.51722 1.00000 -33.51722 1.00000
+ 108 -33.51529 1.00000 -33.51529 1.00000
+ 109 -33.51497 1.00000 -33.51497 1.00000
+ 110 -33.51042 1.00000 -33.51042 1.00000
+ 111 -33.50590 1.00000 -33.50590 1.00000
+ 112 -33.50411 1.00000 -33.50411 1.00000
+ 113 -33.50230 1.00000 -33.50230 1.00000
+ 114 -33.49250 1.00000 -33.49250 1.00000
+ 115 -33.48898 1.00000 -33.48898 1.00000
+ 116 -33.48762 1.00000 -33.48762 1.00000
+ 117 -33.48461 1.00000 -33.48461 1.00000
+ 118 -33.47615 1.00000 -33.47615 1.00000
+ 119 -33.47371 1.00000 -33.47371 1.00000
+ 120 -33.47023 1.00000 -33.47023 1.00000
+ 121 -33.46821 1.00000 -33.46821 1.00000
+ 122 -33.46811 1.00000 -33.46811 1.00000
+ 123 -33.46649 1.00000 -33.46649 1.00000
+ 124 -33.46613 1.00000 -33.46613 1.00000
+ 125 -33.46518 1.00000 -33.46518 1.00000
+ 126 -33.45865 1.00000 -33.45865 1.00000
+ 127 -33.45645 1.00000 -33.45645 1.00000
+ 128 -33.45123 1.00000 -33.45123 1.00000
+ 129 -33.45100 1.00000 -33.45100 1.00000
+ 130 -33.44838 1.00000 -33.44838 1.00000
+ 131 -33.44830 1.00000 -33.44830 1.00000
+ 132 -33.44155 1.00000 -33.44155 1.00000
+ 133 -33.44154 1.00000 -33.44154 1.00000
+ 134 -33.44087 1.00000 -33.44087 1.00000
+ 135 -33.43990 1.00000 -33.43990 1.00000
+ 136 -33.43847 1.00000 -33.43847 1.00000
+ 137 -33.43739 1.00000 -33.43739 1.00000
+ 138 -33.42896 1.00000 -33.42896 1.00000
+ 139 -33.42746 1.00000 -33.42746 1.00000
+ 140 -33.42727 1.00000 -33.42727 1.00000
+ 141 -33.42626 1.00000 -33.42626 1.00000
+ 142 -33.25535 1.00000 -33.25535 1.00000
+ 143 -33.25500 1.00000 -33.25500 1.00000
+ 144 -33.25472 1.00000 -33.25472 1.00000
+ 145 -33.25435 1.00000 -33.25435 1.00000
+ 146 -33.25120 1.00000 -33.25120 1.00000
+ 147 -33.25102 1.00000 -33.25102 1.00000
+ 148 -33.25068 1.00000 -33.25068 1.00000
+ 149 -33.25041 1.00000 -33.25041 1.00000
+ 150 -33.23347 1.00000 -33.23347 1.00000
+ 151 -33.23328 1.00000 -33.23328 1.00000
+ 152 -33.22985 1.00000 -33.22985 1.00000
+ 153 -33.22958 1.00000 -33.22958 1.00000
+ 154 -33.22928 1.00000 -33.22928 1.00000
+ 155 -33.22917 1.00000 -33.22917 1.00000
+ 156 -33.22888 1.00000 -33.22888 1.00000
+ 157 -33.22852 1.00000 -33.22852 1.00000
+ 158 -33.20772 1.00000 -33.20772 1.00000
+ 159 -33.20741 1.00000 -33.20741 1.00000
+ 160 -33.20051 1.00000 -33.20051 1.00000
+ 161 -33.20046 1.00000 -33.20046 1.00000
+ 162 -33.19845 1.00000 -33.19845 1.00000
+ 163 -33.19776 1.00000 -33.19776 1.00000
+ 164 -33.19635 1.00000 -33.19635 1.00000
+ 165 -33.19633 1.00000 -33.19633 1.00000
+ 166 -33.19619 1.00000 -33.19619 1.00000
+ 167 -33.19572 1.00000 -33.19572 1.00000
+ 168 -33.19329 1.00000 -33.19329 1.00000
+ 169 -33.19230 1.00000 -33.19230 1.00000
+ 170 -33.19198 1.00000 -33.19198 1.00000
+ 171 -33.19149 1.00000 -33.19149 1.00000
+ 172 -33.19127 1.00000 -33.19127 1.00000
+ 173 -33.19099 1.00000 -33.19099 1.00000
+ 174 -33.19089 1.00000 -33.19089 1.00000
+ 175 -33.19057 1.00000 -33.19057 1.00000
+ 176 -33.17480 1.00000 -33.17480 1.00000
+ 177 -33.17457 1.00000 -33.17457 1.00000
+ 178 -33.04926 1.00000 -33.04926 1.00000
+ 179 -33.04919 1.00000 -33.04919 1.00000
+ 180 -33.04535 1.00000 -33.04535 1.00000
+ 181 -33.04497 1.00000 -33.04497 1.00000
+ 182 -33.04466 1.00000 -33.04466 1.00000
+ 183 -33.04439 1.00000 -33.04439 1.00000
+ 184 -33.01654 1.00000 -33.01654 1.00000
+ 185 -33.01518 1.00000 -33.01518 1.00000
+ 186 -33.00396 1.00000 -33.00396 1.00000
+ 187 -33.00178 1.00000 -33.00178 1.00000
+ 188 -33.00147 1.00000 -33.00147 1.00000
+ 189 -33.00059 1.00000 -33.00059 1.00000
+ 190 -32.99887 1.00000 -32.99887 1.00000
+ 191 -32.99855 1.00000 -32.99855 1.00000
+ 192 -32.99826 1.00000 -32.99826 1.00000
+ 193 -32.99794 1.00000 -32.99794 1.00000
+ 194 -32.98742 1.00000 -32.98742 1.00000
+ 195 -32.98733 1.00000 -32.98733 1.00000
+ 196 -14.35205 1.00000 -14.35205 1.00000
+ 197 -13.93837 1.00000 -13.93837 1.00000
+ 198 -13.88008 1.00000 -13.88008 1.00000
+ 199 -13.86947 1.00000 -13.86947 1.00000
+ 200 -13.86549 1.00000 -13.86549 1.00000
+ 201 -13.84013 1.00000 -13.84013 1.00000
+ 202 -13.81634 1.00000 -13.81634 1.00000
+ 203 -13.80742 1.00000 -13.80742 1.00000
+ 204 -13.80599 1.00000 -13.80599 1.00000
+ 205 -13.71970 1.00000 -13.71970 1.00000
+ 206 -13.69871 1.00000 -13.69871 1.00000
+ 207 -13.69575 1.00000 -13.69575 1.00000
+ 208 -13.62400 1.00000 -13.62400 1.00000
+ 209 -13.56741 1.00000 -13.56741 1.00000
+ 210 -13.56432 1.00000 -13.56432 1.00000
+ 211 -13.55686 1.00000 -13.55686 1.00000
+ 212 -13.49906 1.00000 -13.49906 1.00000
+ 213 -13.44837 1.00000 -13.44837 1.00000
+ 214 -13.40971 1.00000 -13.40971 1.00000
+ 215 -13.34737 1.00000 -13.34737 1.00000
+ 216 -13.34594 1.00000 -13.34594 1.00000
+ 217 -13.33856 1.00000 -13.33856 1.00000
+ 218 -13.32667 1.00000 -13.32667 1.00000
+ 219 -13.30303 1.00000 -13.30303 1.00000
+ 220 -13.29589 1.00000 -13.29589 1.00000
+ 221 -13.29396 1.00000 -13.29396 1.00000
+ 222 -13.28246 1.00000 -13.28246 1.00000
+ 223 -13.26166 1.00000 -13.26166 1.00000
+ 224 -13.25925 1.00000 -13.25925 1.00000
+ 225 -13.24572 1.00000 -13.24572 1.00000
+ 226 -13.21193 1.00000 -13.21193 1.00000
+ 227 -13.19533 1.00000 -13.19533 1.00000
+ 228 -13.18535 1.00000 -13.18535 1.00000
+ 229 -13.15694 1.00000 -13.15694 1.00000
+ 230 -13.15508 1.00000 -13.15508 1.00000
+ 231 -13.13832 1.00000 -13.13832 1.00000
+ 232 -13.11488 1.00000 -13.11488 1.00000
+ 233 -13.10532 1.00000 -13.10532 1.00000
+ 234 -13.09889 1.00000 -13.09889 1.00000
+ 235 -13.08840 1.00000 -13.08840 1.00000
+ 236 -13.07982 1.00000 -13.07982 1.00000
+ 237 -13.07237 1.00000 -13.07237 1.00000
+ 238 -13.05849 1.00000 -13.05849 1.00000
+ 239 -13.00401 1.00000 -13.00401 1.00000
+ 240 -12.96885 1.00000 -12.96885 1.00000
+ 241 -12.95337 1.00000 -12.95337 1.00000
+ 242 -12.90624 1.00000 -12.90624 1.00000
+ 243 0.46832 1.00000 0.46832 1.00000
+ 244 0.47793 1.00000 0.47793 1.00000
+ 245 0.48008 1.00000 0.48008 1.00000
+ 246 0.61797 1.00000 0.61797 1.00000
+ 247 0.66671 1.00000 0.66671 1.00000
+ 248 0.98006 1.00000 0.98006 1.00000
+ 249 0.98370 1.00000 0.98370 1.00000
+ 250 0.98611 1.00000 0.98611 1.00000
+ 251 1.28993 1.00000 1.28993 1.00000
+ 252 1.29721 1.00000 1.29721 1.00000
+ 253 1.39961 1.00000 1.39961 1.00000
+ 254 1.40280 1.00000 1.40280 1.00000
+ 255 1.45636 1.00000 1.45636 1.00000
+ 256 1.51026 1.00000 1.51026 1.00000
+ 257 1.53686 1.00000 1.53686 1.00000
+ 258 1.56681 1.00000 1.56681 1.00000
+ 259 1.59132 1.00000 1.59132 1.00000
+ 260 1.62519 1.00000 1.62519 1.00000
+ 261 1.62901 1.00000 1.62901 1.00000
+ 262 1.63024 1.00000 1.63024 1.00000
+ 263 1.65230 1.00000 1.65230 1.00000
+ 264 1.66324 1.00000 1.66324 1.00000
+ 265 1.66689 1.00000 1.66689 1.00000
+ 266 1.69411 1.00000 1.69411 1.00000
+ 267 1.75276 1.00000 1.75276 1.00000
+ 268 1.75819 1.00000 1.75819 1.00000
+ 269 1.76574 1.00000 1.76574 1.00000
+ 270 1.80436 1.00000 1.80436 1.00000
+ 271 1.81350 1.00000 1.81350 1.00000
+ 272 1.82855 1.00000 1.82855 1.00000
+ 273 1.91187 1.00000 1.91187 1.00000
+ 274 1.93796 1.00000 1.93796 1.00000
+ 275 1.94939 1.00000 1.94939 1.00000
+ 276 2.05076 1.00000 2.05076 1.00000
+ 277 2.06484 1.00000 2.06484 1.00000
+ 278 2.08970 1.00000 2.08970 1.00000
+ 279 2.19169 1.00000 2.19169 1.00000
+ 280 2.19976 1.00000 2.19976 1.00000
+ 281 2.25081 1.00000 2.25081 1.00000
+ 282 2.28052 1.00000 2.28052 1.00000
+ 283 2.32870 1.00000 2.32870 1.00000
+ 284 2.41702 1.00000 2.41702 1.00000
+ 285 2.43963 1.00000 2.43963 1.00000
+ 286 2.50422 1.00000 2.50422 1.00000
+ 287 2.50608 1.00000 2.50608 1.00000
+ 288 2.55488 1.00000 2.55488 1.00000
+ 289 2.59817 1.00000 2.59817 1.00000
+ 290 2.62936 1.00000 2.62936 1.00000
+ 291 2.65244 1.00000 2.65244 1.00000
+ 292 2.70806 1.00000 2.70806 1.00000
+ 293 2.74146 1.00000 2.74146 1.00000
+ 294 2.74662 1.00000 2.74662 1.00000
+ 295 2.82581 1.00000 2.82581 1.00000
+ 296 2.88125 1.00000 2.88125 1.00000
+ 297 2.91962 1.00000 2.91962 1.00000
+ 298 2.92628 1.00000 2.92628 1.00000
+ 299 2.99259 1.00000 2.99259 1.00000
+ 300 3.06011 1.00000 3.06011 1.00000
+ 301 3.08214 1.00000 3.08214 1.00000
+ 302 3.15917 1.00000 3.15917 1.00000
+ 303 3.23214 1.00000 3.23214 1.00000
+ 304 3.27883 1.00000 3.27883 1.00000
+ 305 3.42116 1.00000 3.42116 1.00000
+ 306 3.43668 1.00000 3.43668 1.00000
+ 307 3.44592 1.00000 3.44592 1.00000
+ 308 3.46442 1.00000 3.46442 1.00000
+ 309 3.48532 1.00000 3.48532 1.00000
+ 310 3.61917 1.00000 3.61917 1.00000
+ 311 3.64128 1.00000 3.64128 1.00000
+ 312 3.66582 1.00000 3.66582 1.00000
+ 313 3.78155 1.00000 3.78155 1.00000
+ 314 4.03525 1.00000 4.03525 1.00000
+ 315 4.07734 1.00000 4.07734 1.00000
+ 316 4.08531 1.00000 4.08531 1.00000
+ 317 4.08896 1.00000 4.08896 1.00000
+ 318 4.11775 1.00000 4.11775 1.00000
+ 319 4.14340 1.00000 4.14340 1.00000
+ 320 4.14795 1.00000 4.14795 1.00000
+ 321 4.15325 1.00000 4.15325 1.00000
+ 322 4.17833 1.00000 4.17833 1.00000
+ 323 4.19700 1.00000 4.19700 1.00000
+ 324 4.20369 1.00000 4.20369 1.00000
+ 325 4.22043 1.00000 4.22043 1.00000
+ 326 4.23278 1.00000 4.23278 1.00000
+ 327 4.28433 1.00000 4.28433 1.00000
+ 328 4.34772 1.00000 4.34772 1.00000
+ 329 4.36733 1.00000 4.36733 1.00000
+ 330 4.38879 1.00000 4.38879 1.00000
+ 331 4.39599 1.00000 4.39599 1.00000
+ 332 4.40195 1.00000 4.40195 1.00000
+ 333 4.40323 1.00000 4.40323 1.00000
+ 334 4.40639 1.00000 4.40639 1.00000
+ 335 4.43191 1.00000 4.43191 1.00000
+ 336 4.43600 1.00000 4.43600 1.00000
+ 337 4.45625 1.00000 4.45625 1.00000
+ 338 4.47276 1.00000 4.47276 1.00000
+ 339 4.47529 1.00000 4.47529 1.00000
+ 340 4.50587 1.00000 4.50587 1.00000
+ 341 4.53493 1.00000 4.53493 1.00000
+ 342 4.55056 1.00000 4.55056 1.00000
+ 343 4.56511 1.00000 4.56511 1.00000
+ 344 4.59340 1.00000 4.59340 1.00000
+ 345 4.59435 1.00000 4.59435 1.00000
+ 346 4.61070 1.00000 4.61070 1.00000
+ 347 4.62166 1.00000 4.62166 1.00000
+ 348 4.62573 1.00000 4.62573 1.00000
+ 349 4.65723 1.00000 4.65723 1.00000
+ 350 4.68678 1.00000 4.68678 1.00000
+ 351 4.70197 1.00000 4.70197 1.00000
+ 352 4.70411 1.00000 4.70411 1.00000
+ 353 4.72697 1.00000 4.72697 1.00000
+ 354 4.74224 1.00000 4.74224 1.00000
+ 355 4.78716 1.00000 4.78716 1.00000
+ 356 4.79532 1.00000 4.79532 1.00000
+ 357 4.80118 1.00000 4.80118 1.00000
+ 358 4.81304 1.00000 4.81304 1.00000
+ 359 4.82368 1.00000 4.82368 1.00000
+ 360 4.85021 1.00000 4.85021 1.00000
+ 361 4.85608 1.00000 4.85608 1.00000
+ 362 4.88142 1.00000 4.88142 1.00000
+ 363 4.94314 1.00000 4.94314 1.00000
+ 364 5.00334 1.00000 5.00334 1.00000
+ 365 5.01397 1.00000 5.01397 1.00000
+ 366 5.01784 1.00000 5.01784 1.00000
+ 367 5.03222 1.00000 5.03222 1.00000
+ 368 5.04598 1.00000 5.04598 1.00000
+ 369 5.06406 1.00000 5.06406 1.00000
+ 370 5.11222 1.00000 5.11222 1.00000
+ 371 5.12821 1.00000 5.12821 1.00000
+ 372 5.13045 1.00000 5.13045 1.00000
+ 373 5.20528 0.99999 5.20528 0.99999
+ 374 5.23452 0.99999 5.23452 0.99999
+ 375 5.25019 0.99999 5.25019 0.99999
+ 376 5.25336 0.99999 5.25336 0.99999
+ 377 5.29666 0.99998 5.29666 0.99998
+ 378 5.30106 0.99998 5.30106 0.99998
+ 379 5.37786 0.99996 5.37786 0.99996
+ 380 5.45996 0.99992 5.45996 0.99992
+ 381 5.46971 0.99991 5.46971 0.99991
+ 382 5.47590 0.99991 5.47590 0.99991
+ 383 5.50513 0.99987 5.50513 0.99987
+ 384 7.16018 0.00051 7.16018 0.00051
+ 385 9.51887 0.00000 9.51887 0.00000
+ 386 10.80754 0.00000 10.80754 0.00000
+ 387 10.86570 0.00000 10.86570 0.00000
+ 388 10.91050 0.00000 10.91050 0.00000
+ 389 11.69793 0.00000 11.69793 0.00000
+ 390 12.13939 0.00000 12.13939 0.00000
+ 391 12.29718 0.00000 12.29718 0.00000
+ 392 12.35133 0.00000 12.35133 0.00000
+ 393 12.43408 0.00000 12.43408 0.00000
+ 394 12.57928 0.00000 12.57928 0.00000
+ 395 12.58067 0.00000 12.58067 0.00000
+ 396 12.62524 0.00000 12.62524 0.00000
+ 397 12.65682 0.00000 12.65682 0.00000
+ 398 12.85685 0.00000 12.85685 0.00000
+ 399 12.88623 0.00000 12.88623 0.00000
+ 400 12.94260 0.00000 12.94260 0.00000
+ 401 13.20691 0.00000 13.20691 0.00000
+ 402 13.30452 0.00000 13.30452 0.00000
+ 403 13.54379 0.00000 13.54379 0.00000
+ 404 13.58470 0.00000 13.58470 0.00000
+ 405 13.71536 0.00000 13.71536 0.00000
+ 406 13.85247 0.00000 13.85247 0.00000
+ 407 13.87145 0.00000 13.87145 0.00000
+ 408 13.99836 0.00000 13.99836 0.00000
+ 409 14.01077 0.00000 14.01077 0.00000
+ 410 14.03803 0.00000 14.03803 0.00000
+ 411 14.13622 0.00000 14.13622 0.00000
+ 412 14.20039 0.00000 14.20039 0.00000
+ 413 14.45092 0.00000 14.45092 0.00000
+ 414 14.50861 0.00000 14.50861 0.00000
+ 415 14.51710 0.00000 14.51710 0.00000
+ 416 14.64430 0.00000 14.64430 0.00000
+ 417 14.70491 0.00000 14.70491 0.00000
+ 418 14.86457 0.00000 14.86457 0.00000
+ 419 14.93413 0.00000 14.93413 0.00000
+ 420 14.97714 0.00000 14.97714 0.00000
+ 421 15.03939 0.00000 15.03939 0.00000
+ 422 15.08135 0.00000 15.08135 0.00000
+ 423 15.08283 0.00000 15.08283 0.00000
+ 424 15.16955 0.00000 15.16955 0.00000
+ 425 15.29547 0.00000 15.29547 0.00000
+ 426 15.37584 0.00000 15.37584 0.00000
+ 427 15.43457 0.00000 15.43457 0.00000
+ 428 15.45242 0.00000 15.45242 0.00000
+ 429 15.47368 0.00000 15.47368 0.00000
+ 430 15.52238 0.00000 15.52238 0.00000
+ 431 15.59019 0.00000 15.59019 0.00000
+ 432 15.64854 0.00000 15.64854 0.00000
+ 433 15.78553 0.00000 15.78553 0.00000
+ 434 15.91451 0.00000 15.91451 0.00000
+ 435 15.94490 0.00000 15.94490 0.00000
+ 436 15.97245 0.00000 15.97245 0.00000
+ 437 15.98578 0.00000 15.98578 0.00000
+ 438 16.21781 0.00000 16.21781 0.00000
+ 439 16.24624 0.00000 16.24624 0.00000
+ 440 16.24863 0.00000 16.24863 0.00000
+ 441 16.29311 0.00000 16.29311 0.00000
+ 442 16.32686 0.00000 16.32686 0.00000
+ 443 16.36404 0.00000 16.36404 0.00000
+ 444 16.38488 0.00000 16.38488 0.00000
+ 445 16.47294 0.00000 16.47294 0.00000
+ 446 16.48597 0.00000 16.48597 0.00000
+ 447 16.50262 0.00000 16.50262 0.00000
+ 448 16.59047 0.00000 16.59047 0.00000
+ 449 16.61583 0.00000 16.61583 0.00000
+ 450 16.64274 0.00000 16.64274 0.00000
+ 451 16.70591 0.00000 16.70591 0.00000
+ 452 16.75017 0.00000 16.75017 0.00000
+ 453 16.82072 0.00000 16.82072 0.00000
+ 454 16.85698 0.00000 16.85698 0.00000
+ 455 16.94558 0.00000 16.94558 0.00000
+ 456 16.98311 0.00000 16.98311 0.00000
+ 457 17.05985 0.00000 17.05985 0.00000
+ 458 17.12345 0.00000 17.12345 0.00000
+ 459 17.17804 0.00000 17.17804 0.00000
+ 460 17.23039 0.00000 17.23039 0.00000
+ 461 17.26871 0.00000 17.26871 0.00000
+ 462 17.33866 0.00000 17.33866 0.00000
+ 463 17.51224 0.00000 17.51224 0.00000
+ 464 17.62354 0.00000 17.62354 0.00000
+
+Fermi level: 6.40237
+
+Gap: 1.655 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.15138 0.15070 0.10477
+ 1 Mg 0.01137 0.02192 -0.00768
+ 2 Mg -0.09105 -0.01239 0.18263
+ 3 Mg 0.09656 -0.10194 0.14879
+ 4 Mg -0.01137 -0.02192 0.00768
+ 5 Mg 0.15450 -0.06193 -0.30879
+ 6 Mg -0.15138 -0.15070 -0.10477
+ 7 Mg 0.10847 -0.18918 0.04956
+ 8 Mg 0.31725 0.14167 0.04836
+ 9 Mg -0.09656 0.10194 -0.14879
+ 10 Mg 0.19519 0.04371 0.01074
+ 11 Mg 0.09105 0.01239 -0.18263
+ 12 Mg 0.24989 0.26591 -0.36445
+ 13 Mg 0.09978 0.00615 -0.17358
+ 14 Mg 0.14315 -0.25257 0.18198
+ 15 Mg 0.15078 0.13858 -0.03485
+ 16 Mg -0.03477 0.20164 -0.09025
+ 17 Mg 0.02714 -0.12052 -0.20332
+ 18 Mg 0.00974 -0.47792 -0.12870
+ 19 Mg 0.13938 -0.08953 -0.12533
+ 20 Mg -0.23306 -0.00615 -0.42405
+ 21 Mg 0.19934 -0.15907 -0.41762
+ 22 Mg 0.49416 -0.14015 -0.04630
+ 23 Mg -0.19990 -0.03679 -0.02201
+ 24 Mg -0.19043 0.37763 -0.22933
+ 25 Mg 0.40517 0.26125 0.08390
+ 26 Mg 0.01761 -0.01702 -0.00831
+ 27 Mg -0.13938 0.08953 0.12533
+ 28 Mg -0.00974 0.47792 0.12870
+ 29 Mg 0.03477 -0.20164 0.09025
+ 30 Mg -0.15078 -0.13858 0.03485
+ 31 Mg -0.14315 0.25257 -0.18198
+ 32 Mg -0.10078 0.10123 -0.14646
+ 33 Mg -0.40517 -0.26125 -0.08390
+ 34 Mg 0.19043 -0.37763 0.22933
+ 35 Mg -0.49416 0.14015 0.04630
+ 36 Mg -0.19934 0.15907 0.41762
+ 37 Mg 0.23306 0.00615 0.42405
+ 38 Mg -0.31725 -0.14167 -0.04836
+ 39 Mg -0.10847 0.18918 -0.04956
+ 40 Mg -0.01761 0.01702 0.00831
+ 41 Mg -0.15450 0.06193 0.30879
+ 42 Mg -0.09978 -0.00615 0.17358
+ 43 Mg -0.24989 -0.26591 0.36445
+ 44 Mg 0.10078 -0.10123 0.14646
+ 45 Mg -0.19519 -0.04371 -0.01074
+ 46 Mg -0.02714 0.12052 0.20332
+ 47 Mg 0.19990 0.03679 0.02201
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.11446 -0.10092 -0.01043
+ 50 O 0.43053 0.12965 0.01326
+ 51 O -0.02689 0.02261 -0.01859
+ 52 O -0.13112 -0.07839 0.07816
+ 53 O 0.04504 0.00761 -0.02486
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O -0.02596 -0.04047 -0.00333
+ 56 O 0.13112 0.07839 -0.07816
+ 57 O 0.00623 -0.02649 0.13014
+ 58 O 0.10430 0.01763 -0.05758
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O -0.02049 0.03261 0.02897
+ 61 O -0.43053 -0.12965 -0.01326
+ 62 O -0.11137 0.00872 -0.07210
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.11446 0.10092 0.01043
+ 65 O -0.01780 -0.00301 0.00983
+ 66 O 0.02049 -0.03261 -0.02897
+ 67 O -0.22883 0.43006 -0.28283
+ 68 O -0.15527 0.05709 -0.01559
+ 69 O 0.02689 -0.02261 0.01859
+ 70 O 0.00403 0.00068 -0.00223
+ 71 O 0.02596 0.04047 0.00333
+ 72 O -0.01776 0.00382 -0.03101
+ 73 O -0.05025 -0.09183 0.12904
+ 74 O -0.04504 -0.00761 0.02486
+ 75 O 0.04028 0.12707 -0.07500
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.15016 0.03084 0.07712
+ 78 O 0.05025 0.09183 -0.12904
+ 79 O 0.01776 -0.00382 0.03101
+ 80 O -0.10430 -0.01763 0.05758
+ 81 O 0.00769 -0.02586 0.02920
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O 0.23715 -0.01679 -0.38186
+ 84 O 0.15527 -0.05709 0.01559
+ 85 O 0.22883 -0.43006 0.28283
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O 0.01780 0.00301 -0.00983
+ 88 O -0.23715 0.01679 0.38186
+ 89 O 0.11137 -0.00872 0.07210
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O -0.00403 -0.00068 0.00223
+ 92 O 0.15016 -0.03084 -0.07712
+ 93 O -0.00623 0.02649 -0.13014
+ 94 O -0.04028 -0.12707 0.07500
+ 95 O -0.00769 0.02586 -0.02920
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O OOMMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMgMO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.298245 0.115601 7.787261 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576560 -2.171898 7.115598 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.161947 5.252070 7.790417 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.431263 2.905032 7.071582 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857835 0.138275 7.828420 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.707495 0.566242 6.377673 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.579520 -2.149225 7.156757 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.027797 -1.708481 5.718815 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.553944 -1.286556 4.277096 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.006188 5.229461 7.872436 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.611404 5.669356 6.434017 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.724496 2.882423 7.153600 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.861500 3.332603 5.694423 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.834947 3.760081 4.280730 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.451114 0.555606 6.421544 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.854152 0.973480 4.998419 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.745256 1.408781 3.562235 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.181526 -1.709405 5.720313 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580086 -1.296000 4.276807 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.027736 -0.833790 2.847588 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.580848 5.672800 6.411938 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.157242 6.239725 5.310967 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.582486 6.543891 3.560243 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.330668 3.322947 5.714857 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.878458 3.479238 4.467975 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.175734 3.993594 2.778312 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.018571 1.010599 4.979423 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.465186 1.414825 3.556991 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857365 1.877036 2.127771 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.182707 -0.827745 2.842343 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.583299 -0.392445 1.406160 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.013664 0.025429 -0.016965 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.196180 6.108821 5.000456 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.894460 6.755557 3.626267 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.159733 7.269913 1.936604 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.301211 4.205260 2.844336 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.875967 4.509426 1.093612 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.862123 5.076351 -0.007360 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.991395 1.867591 2.127483 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.465248 2.289517 0.685764 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731232 -0.429563 1.425156 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.144946 0.014794 0.026905 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.196130 6.989071 2.123849 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.580225 7.416548 0.710156 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.834897 4.640330 1.404123 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.330129 5.079795 -0.029438 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.568277 2.290441 0.684266 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.700409 7.426205 0.689722 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296875 -0.168864 4.621972 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.455740 7.792214 3.940833 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.292666 4.962431 4.550442 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.131223 2.620762 3.920915 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.839700 -0.141935 4.614675 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.757182 7.567120 3.868928 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.899854 8.128390 2.483664 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.287486 8.554439 1.085452 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.567941 4.964286 4.542288 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.054973 2.772819 3.872134 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.575338 2.956938 2.463746 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.132575 3.496475 1.067586 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.859425 0.749899 1.782607 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.869244 1.161114 0.358933 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.663753 7.976332 2.532445 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.938185 8.717875 0.969845 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.705762 6.388195 8.164533 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.573941 5.786721 1.854137 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015221 6.246075 0.355985 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.475907 3.182032 2.535651 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.049590 3.595747 1.190797 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.586610 1.309770 8.205176 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.277151 0.722970 1.789904 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.715717 1.185177 0.360993 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.454181 6.378238 8.199634 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.288292 6.824723 6.738842 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.669135 7.153404 5.213782 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.286666 5.784865 1.862291 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.855140 6.197310 0.513157 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.497214 1.254366 8.024323 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.169139 1.746297 6.779484 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.656910 2.031277 5.434734 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.431793 -0.580079 6.045646 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.940237 6.880127 6.919695 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.413850 7.252676 5.336993 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296496 4.503076 6.048594 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.016730 1.756255 6.744383 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.568761 2.194712 5.319127 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721734 -0.604142 6.043585 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863585 4.551841 5.891422 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:11:20 46.212511 -2.84 +0.0000
+iter: 2 19:11:24 46.211552 -3.92 -3.15 +0.0000
+iter: 3 19:11:29 46.214162c -4.82 -3.17 +0.0000
+iter: 4 19:11:33 46.215423c -4.54 -3.31 +0.0000
+iter: 5 19:11:38 46.216153c -5.50 -3.64 +0.0000
+iter: 6 19:11:42 46.216173c -6.10 -4.00 +0.0000
+iter: 7 19:11:47 46.216134c -6.33 -4.12c +0.0000
+iter: 8 19:11:51 46.216217c -6.27 -4.33c +0.0000
+iter: 9 19:11:56 46.216205c -7.77c -4.63c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (1.024756, -9.550410, -1.067939) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1310.471416
+Potential: +1819.741470
+External: +0.000000
+XC: -472.709070
+Entropy (-ST): -0.002815
+Local: +9.656628
+SIC: +0.000000
+--------------------------
+Free energy: +46.214798
+Extrapolated: +46.216205
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.40120 1.00000 -71.40120 1.00000
+ 1 -66.94567 1.00000 -66.94567 1.00000
+ 2 -66.94561 1.00000 -66.94561 1.00000
+ 3 -66.92735 1.00000 -66.92735 1.00000
+ 4 -66.92681 1.00000 -66.92681 1.00000
+ 5 -66.92668 1.00000 -66.92668 1.00000
+ 6 -66.92608 1.00000 -66.92608 1.00000
+ 7 -66.81642 1.00000 -66.81642 1.00000
+ 8 -66.81555 1.00000 -66.81555 1.00000
+ 9 -66.81440 1.00000 -66.81440 1.00000
+ 10 -66.81410 1.00000 -66.81410 1.00000
+ 11 -66.79794 1.00000 -66.79794 1.00000
+ 12 -66.79694 1.00000 -66.79694 1.00000
+ 13 -66.79606 1.00000 -66.79606 1.00000
+ 14 -66.79579 1.00000 -66.79579 1.00000
+ 15 -66.79266 1.00000 -66.79266 1.00000
+ 16 -66.79234 1.00000 -66.79234 1.00000
+ 17 -66.79216 1.00000 -66.79216 1.00000
+ 18 -66.79174 1.00000 -66.79174 1.00000
+ 19 -66.76251 1.00000 -66.76251 1.00000
+ 20 -66.76177 1.00000 -66.76177 1.00000
+ 21 -66.76051 1.00000 -66.76051 1.00000
+ 22 -66.76034 1.00000 -66.76034 1.00000
+ 23 -66.70476 1.00000 -66.70476 1.00000
+ 24 -66.70384 1.00000 -66.70384 1.00000
+ 25 -66.70199 1.00000 -66.70199 1.00000
+ 26 -66.70161 1.00000 -66.70161 1.00000
+ 27 -66.70028 1.00000 -66.70028 1.00000
+ 28 -66.70000 1.00000 -66.70000 1.00000
+ 29 -66.69948 1.00000 -66.69948 1.00000
+ 30 -66.69947 1.00000 -66.69947 1.00000
+ 31 -66.53293 1.00000 -66.53293 1.00000
+ 32 -66.53247 1.00000 -66.53247 1.00000
+ 33 -66.53199 1.00000 -66.53199 1.00000
+ 34 -66.53197 1.00000 -66.53197 1.00000
+ 35 -66.51324 1.00000 -66.51324 1.00000
+ 36 -66.51301 1.00000 -66.51301 1.00000
+ 37 -66.48703 1.00000 -66.48703 1.00000
+ 38 -66.48680 1.00000 -66.48680 1.00000
+ 39 -66.41898 1.00000 -66.41898 1.00000
+ 40 -66.41855 1.00000 -66.41855 1.00000
+ 41 -66.41804 1.00000 -66.41804 1.00000
+ 42 -66.41803 1.00000 -66.41803 1.00000
+ 43 -66.26660 1.00000 -66.26660 1.00000
+ 44 -66.26647 1.00000 -66.26647 1.00000
+ 45 -66.21942 1.00000 -66.21942 1.00000
+ 46 -66.21864 1.00000 -66.21864 1.00000
+ 47 -66.21727 1.00000 -66.21727 1.00000
+ 48 -66.21690 1.00000 -66.21690 1.00000
+ 49 -38.12807 1.00000 -38.12807 1.00000
+ 50 -38.12750 1.00000 -38.12750 1.00000
+ 51 -38.12449 1.00000 -38.12449 1.00000
+ 52 -33.76653 1.00000 -33.76653 1.00000
+ 53 -33.76455 1.00000 -33.76455 1.00000
+ 54 -33.74669 1.00000 -33.74669 1.00000
+ 55 -33.74433 1.00000 -33.74433 1.00000
+ 56 -33.74379 1.00000 -33.74379 1.00000
+ 57 -33.74371 1.00000 -33.74371 1.00000
+ 58 -33.65841 1.00000 -33.65841 1.00000
+ 59 -33.65812 1.00000 -33.65812 1.00000
+ 60 -33.65673 1.00000 -33.65673 1.00000
+ 61 -33.65471 1.00000 -33.65471 1.00000
+ 62 -33.64210 1.00000 -33.64210 1.00000
+ 63 -33.63859 1.00000 -33.63859 1.00000
+ 64 -33.63834 1.00000 -33.63834 1.00000
+ 65 -33.63753 1.00000 -33.63753 1.00000
+ 66 -33.63689 1.00000 -33.63689 1.00000
+ 67 -33.63683 1.00000 -33.63683 1.00000
+ 68 -33.63681 1.00000 -33.63681 1.00000
+ 69 -33.63287 1.00000 -33.63287 1.00000
+ 70 -33.58747 1.00000 -33.58747 1.00000
+ 71 -33.57833 1.00000 -33.57833 1.00000
+ 72 -33.57744 1.00000 -33.57744 1.00000
+ 73 -33.57288 1.00000 -33.57288 1.00000
+ 74 -33.56542 1.00000 -33.56542 1.00000
+ 75 -33.56500 1.00000 -33.56500 1.00000
+ 76 -33.56166 1.00000 -33.56166 1.00000
+ 77 -33.56155 1.00000 -33.56155 1.00000
+ 78 -33.56018 1.00000 -33.56018 1.00000
+ 79 -33.55758 1.00000 -33.55758 1.00000
+ 80 -33.55712 1.00000 -33.55712 1.00000
+ 81 -33.55463 1.00000 -33.55463 1.00000
+ 82 -33.55204 1.00000 -33.55204 1.00000
+ 83 -33.54949 1.00000 -33.54949 1.00000
+ 84 -33.54336 1.00000 -33.54336 1.00000
+ 85 -33.54156 1.00000 -33.54156 1.00000
+ 86 -33.53808 1.00000 -33.53808 1.00000
+ 87 -33.53802 1.00000 -33.53802 1.00000
+ 88 -33.53585 1.00000 -33.53585 1.00000
+ 89 -33.52868 1.00000 -33.52868 1.00000
+ 90 -33.52790 1.00000 -33.52790 1.00000
+ 91 -33.52730 1.00000 -33.52730 1.00000
+ 92 -33.52695 1.00000 -33.52695 1.00000
+ 93 -33.52674 1.00000 -33.52674 1.00000
+ 94 -33.52535 1.00000 -33.52535 1.00000
+ 95 -33.52500 1.00000 -33.52500 1.00000
+ 96 -33.52305 1.00000 -33.52305 1.00000
+ 97 -33.52206 1.00000 -33.52206 1.00000
+ 98 -33.52078 1.00000 -33.52078 1.00000
+ 99 -33.52039 1.00000 -33.52039 1.00000
+ 100 -33.51968 1.00000 -33.51968 1.00000
+ 101 -33.51700 1.00000 -33.51700 1.00000
+ 102 -33.51373 1.00000 -33.51373 1.00000
+ 103 -33.51313 1.00000 -33.51313 1.00000
+ 104 -33.50868 1.00000 -33.50868 1.00000
+ 105 -33.50765 1.00000 -33.50765 1.00000
+ 106 -33.50723 1.00000 -33.50723 1.00000
+ 107 -33.50645 1.00000 -33.50645 1.00000
+ 108 -33.50395 1.00000 -33.50395 1.00000
+ 109 -33.50066 1.00000 -33.50066 1.00000
+ 110 -33.50054 1.00000 -33.50054 1.00000
+ 111 -33.49856 1.00000 -33.49856 1.00000
+ 112 -33.49844 1.00000 -33.49844 1.00000
+ 113 -33.49706 1.00000 -33.49706 1.00000
+ 114 -33.48295 1.00000 -33.48295 1.00000
+ 115 -33.47989 1.00000 -33.47989 1.00000
+ 116 -33.47969 1.00000 -33.47969 1.00000
+ 117 -33.47576 1.00000 -33.47576 1.00000
+ 118 -33.47113 1.00000 -33.47113 1.00000
+ 119 -33.46511 1.00000 -33.46511 1.00000
+ 120 -33.45962 1.00000 -33.45962 1.00000
+ 121 -33.45837 1.00000 -33.45837 1.00000
+ 122 -33.45753 1.00000 -33.45753 1.00000
+ 123 -33.45613 1.00000 -33.45613 1.00000
+ 124 -33.45312 1.00000 -33.45312 1.00000
+ 125 -33.44948 1.00000 -33.44948 1.00000
+ 126 -33.44489 1.00000 -33.44489 1.00000
+ 127 -33.44287 1.00000 -33.44287 1.00000
+ 128 -33.43579 1.00000 -33.43579 1.00000
+ 129 -33.43578 1.00000 -33.43578 1.00000
+ 130 -33.43338 1.00000 -33.43338 1.00000
+ 131 -33.43232 1.00000 -33.43232 1.00000
+ 132 -33.42507 1.00000 -33.42507 1.00000
+ 133 -33.42493 1.00000 -33.42493 1.00000
+ 134 -33.42467 1.00000 -33.42467 1.00000
+ 135 -33.42362 1.00000 -33.42362 1.00000
+ 136 -33.42283 1.00000 -33.42283 1.00000
+ 137 -33.42056 1.00000 -33.42056 1.00000
+ 138 -33.41298 1.00000 -33.41298 1.00000
+ 139 -33.41110 1.00000 -33.41110 1.00000
+ 140 -33.41104 1.00000 -33.41104 1.00000
+ 141 -33.40961 1.00000 -33.40961 1.00000
+ 142 -33.27973 1.00000 -33.27973 1.00000
+ 143 -33.27926 1.00000 -33.27926 1.00000
+ 144 -33.27895 1.00000 -33.27895 1.00000
+ 145 -33.27875 1.00000 -33.27875 1.00000
+ 146 -33.27509 1.00000 -33.27509 1.00000
+ 147 -33.27488 1.00000 -33.27488 1.00000
+ 148 -33.27433 1.00000 -33.27433 1.00000
+ 149 -33.27408 1.00000 -33.27408 1.00000
+ 150 -33.26050 1.00000 -33.26050 1.00000
+ 151 -33.26023 1.00000 -33.26023 1.00000
+ 152 -33.25579 1.00000 -33.25579 1.00000
+ 153 -33.25564 1.00000 -33.25564 1.00000
+ 154 -33.25247 1.00000 -33.25247 1.00000
+ 155 -33.25240 1.00000 -33.25240 1.00000
+ 156 -33.25238 1.00000 -33.25238 1.00000
+ 157 -33.25188 1.00000 -33.25188 1.00000
+ 158 -33.23398 1.00000 -33.23398 1.00000
+ 159 -33.23374 1.00000 -33.23374 1.00000
+ 160 -33.23356 1.00000 -33.23356 1.00000
+ 161 -33.23316 1.00000 -33.23316 1.00000
+ 162 -33.22975 1.00000 -33.22975 1.00000
+ 163 -33.22965 1.00000 -33.22965 1.00000
+ 164 -33.20703 1.00000 -33.20703 1.00000
+ 165 -33.20669 1.00000 -33.20669 1.00000
+ 166 -33.16073 1.00000 -33.16073 1.00000
+ 167 -33.16019 1.00000 -33.16019 1.00000
+ 168 -33.15920 1.00000 -33.15920 1.00000
+ 169 -33.15874 1.00000 -33.15874 1.00000
+ 170 -33.15568 1.00000 -33.15568 1.00000
+ 171 -33.15455 1.00000 -33.15455 1.00000
+ 172 -33.15423 1.00000 -33.15423 1.00000
+ 173 -33.15373 1.00000 -33.15373 1.00000
+ 174 -33.15345 1.00000 -33.15345 1.00000
+ 175 -33.15326 1.00000 -33.15326 1.00000
+ 176 -33.15306 1.00000 -33.15306 1.00000
+ 177 -33.15280 1.00000 -33.15280 1.00000
+ 178 -33.00730 1.00000 -33.00730 1.00000
+ 179 -33.00722 1.00000 -33.00722 1.00000
+ 180 -33.00348 1.00000 -33.00348 1.00000
+ 181 -33.00325 1.00000 -33.00325 1.00000
+ 182 -33.00268 1.00000 -33.00268 1.00000
+ 183 -33.00265 1.00000 -33.00265 1.00000
+ 184 -32.97328 1.00000 -32.97328 1.00000
+ 185 -32.97199 1.00000 -32.97199 1.00000
+ 186 -32.95938 1.00000 -32.95938 1.00000
+ 187 -32.95724 1.00000 -32.95724 1.00000
+ 188 -32.95688 1.00000 -32.95688 1.00000
+ 189 -32.95601 1.00000 -32.95601 1.00000
+ 190 -32.95418 1.00000 -32.95418 1.00000
+ 191 -32.95364 1.00000 -32.95364 1.00000
+ 192 -32.95342 1.00000 -32.95342 1.00000
+ 193 -32.95328 1.00000 -32.95328 1.00000
+ 194 -32.94269 1.00000 -32.94269 1.00000
+ 195 -32.94258 1.00000 -32.94258 1.00000
+ 196 -14.36364 1.00000 -14.36364 1.00000
+ 197 -13.95008 1.00000 -13.95008 1.00000
+ 198 -13.90824 1.00000 -13.90824 1.00000
+ 199 -13.90194 1.00000 -13.90194 1.00000
+ 200 -13.86852 1.00000 -13.86852 1.00000
+ 201 -13.85042 1.00000 -13.85042 1.00000
+ 202 -13.80944 1.00000 -13.80944 1.00000
+ 203 -13.78860 1.00000 -13.78860 1.00000
+ 204 -13.77590 1.00000 -13.77590 1.00000
+ 205 -13.72651 1.00000 -13.72651 1.00000
+ 206 -13.70567 1.00000 -13.70567 1.00000
+ 207 -13.70388 1.00000 -13.70388 1.00000
+ 208 -13.63899 1.00000 -13.63899 1.00000
+ 209 -13.60281 1.00000 -13.60281 1.00000
+ 210 -13.57971 1.00000 -13.57971 1.00000
+ 211 -13.54356 1.00000 -13.54356 1.00000
+ 212 -13.52998 1.00000 -13.52998 1.00000
+ 213 -13.47353 1.00000 -13.47353 1.00000
+ 214 -13.38608 1.00000 -13.38608 1.00000
+ 215 -13.36355 1.00000 -13.36355 1.00000
+ 216 -13.36325 1.00000 -13.36325 1.00000
+ 217 -13.35886 1.00000 -13.35886 1.00000
+ 218 -13.34368 1.00000 -13.34368 1.00000
+ 219 -13.33737 1.00000 -13.33737 1.00000
+ 220 -13.32514 1.00000 -13.32514 1.00000
+ 221 -13.32513 1.00000 -13.32513 1.00000
+ 222 -13.30260 1.00000 -13.30260 1.00000
+ 223 -13.28779 1.00000 -13.28779 1.00000
+ 224 -13.28087 1.00000 -13.28087 1.00000
+ 225 -13.24286 1.00000 -13.24286 1.00000
+ 226 -13.18843 1.00000 -13.18843 1.00000
+ 227 -13.17290 1.00000 -13.17290 1.00000
+ 228 -13.15814 1.00000 -13.15814 1.00000
+ 229 -13.13180 1.00000 -13.13180 1.00000
+ 230 -13.12942 1.00000 -13.12942 1.00000
+ 231 -13.11067 1.00000 -13.11067 1.00000
+ 232 -13.09170 1.00000 -13.09170 1.00000
+ 233 -13.07339 1.00000 -13.07339 1.00000
+ 234 -13.06513 1.00000 -13.06513 1.00000
+ 235 -13.05509 1.00000 -13.05509 1.00000
+ 236 -13.04892 1.00000 -13.04892 1.00000
+ 237 -13.04110 1.00000 -13.04110 1.00000
+ 238 -13.02941 1.00000 -13.02941 1.00000
+ 239 -12.96580 1.00000 -12.96580 1.00000
+ 240 -12.92531 1.00000 -12.92531 1.00000
+ 241 -12.90926 1.00000 -12.90926 1.00000
+ 242 -12.85861 1.00000 -12.85861 1.00000
+ 243 0.47510 1.00000 0.47510 1.00000
+ 244 0.48688 1.00000 0.48688 1.00000
+ 245 0.48859 1.00000 0.48859 1.00000
+ 246 0.57138 1.00000 0.57138 1.00000
+ 247 0.60522 1.00000 0.60522 1.00000
+ 248 0.98533 1.00000 0.98533 1.00000
+ 249 0.98973 1.00000 0.98973 1.00000
+ 250 0.99284 1.00000 0.99284 1.00000
+ 251 1.26688 1.00000 1.26688 1.00000
+ 252 1.27581 1.00000 1.27581 1.00000
+ 253 1.40597 1.00000 1.40597 1.00000
+ 254 1.40869 1.00000 1.40869 1.00000
+ 255 1.45528 1.00000 1.45528 1.00000
+ 256 1.51267 1.00000 1.51267 1.00000
+ 257 1.53443 1.00000 1.53443 1.00000
+ 258 1.55292 1.00000 1.55292 1.00000
+ 259 1.60711 1.00000 1.60711 1.00000
+ 260 1.62998 1.00000 1.62998 1.00000
+ 261 1.64244 1.00000 1.64244 1.00000
+ 262 1.64555 1.00000 1.64555 1.00000
+ 263 1.65916 1.00000 1.65916 1.00000
+ 264 1.67239 1.00000 1.67239 1.00000
+ 265 1.67641 1.00000 1.67641 1.00000
+ 266 1.69075 1.00000 1.69075 1.00000
+ 267 1.75223 1.00000 1.75223 1.00000
+ 268 1.76213 1.00000 1.76213 1.00000
+ 269 1.76609 1.00000 1.76609 1.00000
+ 270 1.80208 1.00000 1.80208 1.00000
+ 271 1.80788 1.00000 1.80788 1.00000
+ 272 1.84813 1.00000 1.84813 1.00000
+ 273 1.91761 1.00000 1.91761 1.00000
+ 274 1.92978 1.00000 1.92978 1.00000
+ 275 1.94782 1.00000 1.94782 1.00000
+ 276 2.04928 1.00000 2.04928 1.00000
+ 277 2.07452 1.00000 2.07452 1.00000
+ 278 2.09676 1.00000 2.09676 1.00000
+ 279 2.20298 1.00000 2.20298 1.00000
+ 280 2.20544 1.00000 2.20544 1.00000
+ 281 2.25680 1.00000 2.25680 1.00000
+ 282 2.28474 1.00000 2.28474 1.00000
+ 283 2.33173 1.00000 2.33173 1.00000
+ 284 2.39972 1.00000 2.39972 1.00000
+ 285 2.44989 1.00000 2.44989 1.00000
+ 286 2.51661 1.00000 2.51661 1.00000
+ 287 2.51791 1.00000 2.51791 1.00000
+ 288 2.55209 1.00000 2.55209 1.00000
+ 289 2.60571 1.00000 2.60571 1.00000
+ 290 2.64218 1.00000 2.64218 1.00000
+ 291 2.66307 1.00000 2.66307 1.00000
+ 292 2.70724 1.00000 2.70724 1.00000
+ 293 2.72521 1.00000 2.72521 1.00000
+ 294 2.75936 1.00000 2.75936 1.00000
+ 295 2.81563 1.00000 2.81563 1.00000
+ 296 2.89285 1.00000 2.89285 1.00000
+ 297 2.90982 1.00000 2.90982 1.00000
+ 298 2.93500 1.00000 2.93500 1.00000
+ 299 2.98314 1.00000 2.98314 1.00000
+ 300 3.06076 1.00000 3.06076 1.00000
+ 301 3.07688 1.00000 3.07688 1.00000
+ 302 3.15958 1.00000 3.15958 1.00000
+ 303 3.23960 1.00000 3.23960 1.00000
+ 304 3.30073 1.00000 3.30073 1.00000
+ 305 3.40786 1.00000 3.40786 1.00000
+ 306 3.42689 1.00000 3.42689 1.00000
+ 307 3.43222 1.00000 3.43222 1.00000
+ 308 3.45502 1.00000 3.45502 1.00000
+ 309 3.46714 1.00000 3.46714 1.00000
+ 310 3.60676 1.00000 3.60676 1.00000
+ 311 3.65603 1.00000 3.65603 1.00000
+ 312 3.65700 1.00000 3.65700 1.00000
+ 313 3.78002 1.00000 3.78002 1.00000
+ 314 4.01347 1.00000 4.01347 1.00000
+ 315 4.05905 1.00000 4.05905 1.00000
+ 316 4.06711 1.00000 4.06711 1.00000
+ 317 4.08692 1.00000 4.08692 1.00000
+ 318 4.12371 1.00000 4.12371 1.00000
+ 319 4.13509 1.00000 4.13509 1.00000
+ 320 4.13692 1.00000 4.13692 1.00000
+ 321 4.14160 1.00000 4.14160 1.00000
+ 322 4.14466 1.00000 4.14466 1.00000
+ 323 4.18919 1.00000 4.18919 1.00000
+ 324 4.19494 1.00000 4.19494 1.00000
+ 325 4.23337 1.00000 4.23337 1.00000
+ 326 4.25944 1.00000 4.25944 1.00000
+ 327 4.26596 1.00000 4.26596 1.00000
+ 328 4.34649 1.00000 4.34649 1.00000
+ 329 4.36459 1.00000 4.36459 1.00000
+ 330 4.39440 1.00000 4.39440 1.00000
+ 331 4.40265 1.00000 4.40265 1.00000
+ 332 4.41196 1.00000 4.41196 1.00000
+ 333 4.41907 1.00000 4.41907 1.00000
+ 334 4.42399 1.00000 4.42399 1.00000
+ 335 4.42529 1.00000 4.42529 1.00000
+ 336 4.44996 1.00000 4.44996 1.00000
+ 337 4.47466 1.00000 4.47466 1.00000
+ 338 4.48084 1.00000 4.48084 1.00000
+ 339 4.48754 1.00000 4.48754 1.00000
+ 340 4.50333 1.00000 4.50333 1.00000
+ 341 4.53828 1.00000 4.53828 1.00000
+ 342 4.57342 1.00000 4.57342 1.00000
+ 343 4.57541 1.00000 4.57541 1.00000
+ 344 4.58462 1.00000 4.58462 1.00000
+ 345 4.59186 1.00000 4.59186 1.00000
+ 346 4.59282 1.00000 4.59282 1.00000
+ 347 4.59532 1.00000 4.59532 1.00000
+ 348 4.62020 1.00000 4.62020 1.00000
+ 349 4.66523 1.00000 4.66523 1.00000
+ 350 4.69914 1.00000 4.69914 1.00000
+ 351 4.70741 1.00000 4.70741 1.00000
+ 352 4.72259 1.00000 4.72259 1.00000
+ 353 4.72833 1.00000 4.72833 1.00000
+ 354 4.75474 1.00000 4.75474 1.00000
+ 355 4.80307 1.00000 4.80307 1.00000
+ 356 4.80356 1.00000 4.80356 1.00000
+ 357 4.81698 1.00000 4.81698 1.00000
+ 358 4.83734 1.00000 4.83734 1.00000
+ 359 4.84392 1.00000 4.84392 1.00000
+ 360 4.85810 1.00000 4.85810 1.00000
+ 361 4.87246 1.00000 4.87246 1.00000
+ 362 4.90951 1.00000 4.90951 1.00000
+ 363 4.98022 1.00000 4.98022 1.00000
+ 364 4.98347 1.00000 4.98347 1.00000
+ 365 4.99004 1.00000 4.99004 1.00000
+ 366 5.00605 1.00000 5.00605 1.00000
+ 367 5.02697 1.00000 5.02697 1.00000
+ 368 5.02806 1.00000 5.02806 1.00000
+ 369 5.06274 1.00000 5.06274 1.00000
+ 370 5.11987 1.00000 5.11987 1.00000
+ 371 5.14667 1.00000 5.14667 1.00000
+ 372 5.14850 1.00000 5.14850 1.00000
+ 373 5.21688 0.99999 5.21688 0.99999
+ 374 5.24510 0.99999 5.24510 0.99999
+ 375 5.25824 0.99999 5.25824 0.99999
+ 376 5.27885 0.99998 5.27885 0.99998
+ 377 5.31628 0.99998 5.31628 0.99998
+ 378 5.32048 0.99998 5.32048 0.99998
+ 379 5.38348 0.99996 5.38348 0.99996
+ 380 5.46874 0.99989 5.46874 0.99989
+ 381 5.48836 0.99987 5.48836 0.99987
+ 382 5.50536 0.99985 5.50536 0.99985
+ 383 5.54134 0.99978 5.54134 0.99978
+ 384 7.10227 0.00076 7.10227 0.00076
+ 385 9.50328 0.00000 9.50328 0.00000
+ 386 10.75116 0.00000 10.75116 0.00000
+ 387 10.81724 0.00000 10.81724 0.00000
+ 388 10.85153 0.00000 10.85153 0.00000
+ 389 11.66939 0.00000 11.66939 0.00000
+ 390 12.13272 0.00000 12.13272 0.00000
+ 391 12.27120 0.00000 12.27120 0.00000
+ 392 12.31763 0.00000 12.31763 0.00000
+ 393 12.40836 0.00000 12.40836 0.00000
+ 394 12.57989 0.00000 12.57989 0.00000
+ 395 12.58587 0.00000 12.58587 0.00000
+ 396 12.62127 0.00000 12.62127 0.00000
+ 397 12.66235 0.00000 12.66235 0.00000
+ 398 12.84656 0.00000 12.84656 0.00000
+ 399 12.85748 0.00000 12.85748 0.00000
+ 400 12.92344 0.00000 12.92344 0.00000
+ 401 13.20142 0.00000 13.20142 0.00000
+ 402 13.30878 0.00000 13.30878 0.00000
+ 403 13.50297 0.00000 13.50297 0.00000
+ 404 13.57159 0.00000 13.57159 0.00000
+ 405 13.69707 0.00000 13.69707 0.00000
+ 406 13.84411 0.00000 13.84411 0.00000
+ 407 13.86702 0.00000 13.86702 0.00000
+ 408 13.97537 0.00000 13.97537 0.00000
+ 409 13.98040 0.00000 13.98040 0.00000
+ 410 14.00276 0.00000 14.00276 0.00000
+ 411 14.12268 0.00000 14.12268 0.00000
+ 412 14.20168 0.00000 14.20168 0.00000
+ 413 14.44774 0.00000 14.44774 0.00000
+ 414 14.48148 0.00000 14.48148 0.00000
+ 415 14.48389 0.00000 14.48389 0.00000
+ 416 14.62243 0.00000 14.62243 0.00000
+ 417 14.71246 0.00000 14.71246 0.00000
+ 418 14.85982 0.00000 14.85982 0.00000
+ 419 14.93380 0.00000 14.93380 0.00000
+ 420 14.97425 0.00000 14.97425 0.00000
+ 421 15.02561 0.00000 15.02561 0.00000
+ 422 15.04869 0.00000 15.04869 0.00000
+ 423 15.09742 0.00000 15.09742 0.00000
+ 424 15.12016 0.00000 15.12016 0.00000
+ 425 15.29797 0.00000 15.29797 0.00000
+ 426 15.37327 0.00000 15.37327 0.00000
+ 427 15.42908 0.00000 15.42908 0.00000
+ 428 15.46262 0.00000 15.46262 0.00000
+ 429 15.48122 0.00000 15.48122 0.00000
+ 430 15.50728 0.00000 15.50728 0.00000
+ 431 15.60152 0.00000 15.60152 0.00000
+ 432 15.65209 0.00000 15.65209 0.00000
+ 433 15.76373 0.00000 15.76373 0.00000
+ 434 15.93325 0.00000 15.93325 0.00000
+ 435 15.94707 0.00000 15.94707 0.00000
+ 436 15.96732 0.00000 15.96732 0.00000
+ 437 15.98487 0.00000 15.98487 0.00000
+ 438 16.20125 0.00000 16.20125 0.00000
+ 439 16.23032 0.00000 16.23032 0.00000
+ 440 16.24184 0.00000 16.24184 0.00000
+ 441 16.25246 0.00000 16.25246 0.00000
+ 442 16.31263 0.00000 16.31263 0.00000
+ 443 16.37010 0.00000 16.37010 0.00000
+ 444 16.37750 0.00000 16.37750 0.00000
+ 445 16.47563 0.00000 16.47563 0.00000
+ 446 16.47602 0.00000 16.47602 0.00000
+ 447 16.50764 0.00000 16.50764 0.00000
+ 448 16.57540 0.00000 16.57540 0.00000
+ 449 16.58635 0.00000 16.58635 0.00000
+ 450 16.63825 0.00000 16.63825 0.00000
+ 451 16.68769 0.00000 16.68769 0.00000
+ 452 16.79104 0.00000 16.79104 0.00000
+ 453 16.81214 0.00000 16.81214 0.00000
+ 454 16.85160 0.00000 16.85160 0.00000
+ 455 16.95034 0.00000 16.95034 0.00000
+ 456 16.98295 0.00000 16.98295 0.00000
+ 457 17.06711 0.00000 17.06711 0.00000
+ 458 17.11486 0.00000 17.11486 0.00000
+ 459 17.17486 0.00000 17.17486 0.00000
+ 460 17.21865 0.00000 17.21865 0.00000
+ 461 17.27446 0.00000 17.27446 0.00000
+ 462 17.35503 0.00000 17.35503 0.00000
+ 463 17.51984 0.00000 17.51984 0.00000
+ 464 17.62443 0.00000 17.62443 0.00000
+
+Fermi level: 6.38468
+
+Gap: 1.561 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.17688 0.12495 0.03419
+ 1 Mg 0.01297 0.02480 -0.01150
+ 2 Mg -0.10314 0.04496 0.10517
+ 3 Mg 0.10703 -0.09519 0.05955
+ 4 Mg -0.01297 -0.02480 0.01150
+ 5 Mg 0.14980 -0.04404 -0.27117
+ 6 Mg -0.17688 -0.12495 -0.03419
+ 7 Mg 0.09569 -0.16411 0.10409
+ 8 Mg 0.28829 0.11809 0.02932
+ 9 Mg -0.10703 0.09519 -0.05955
+ 10 Mg 0.12149 0.04904 0.07076
+ 11 Mg 0.10314 -0.04496 -0.10517
+ 12 Mg 0.13474 0.13056 -0.18965
+ 13 Mg 0.01459 -0.02604 -0.14588
+ 14 Mg 0.14231 -0.25208 0.18060
+ 15 Mg 0.17978 0.06504 0.00148
+ 16 Mg -0.07996 0.16676 -0.11278
+ 17 Mg 0.09181 -0.07953 -0.18253
+ 18 Mg 0.01410 -0.25828 -0.05354
+ 19 Mg 0.10515 -0.01687 -0.15878
+ 20 Mg -0.11700 0.01443 -0.20752
+ 21 Mg -0.01852 0.02511 0.04380
+ 22 Mg 0.25752 -0.06426 -0.02690
+ 23 Mg -0.12726 -0.08391 0.02202
+ 24 Mg 0.02892 -0.02907 0.04349
+ 25 Mg -0.03917 -0.03486 -0.01195
+ 26 Mg 0.02230 -0.01884 -0.00797
+ 27 Mg -0.10515 0.01687 0.15878
+ 28 Mg -0.01410 0.25828 0.05354
+ 29 Mg 0.07996 -0.16676 0.11278
+ 30 Mg -0.17978 -0.06504 -0.00148
+ 31 Mg -0.14231 0.25208 -0.18060
+ 32 Mg -0.01993 0.10991 -0.10764
+ 33 Mg 0.03917 0.03486 0.01195
+ 34 Mg -0.02892 0.02907 -0.04349
+ 35 Mg -0.25752 0.06426 0.02690
+ 36 Mg 0.01852 -0.02511 -0.04380
+ 37 Mg 0.11700 -0.01443 0.20752
+ 38 Mg -0.28829 -0.11809 -0.02932
+ 39 Mg -0.09569 0.16411 -0.10409
+ 40 Mg -0.02230 0.01884 0.00797
+ 41 Mg -0.14980 0.04404 0.27117
+ 42 Mg -0.01459 0.02604 0.14588
+ 43 Mg -0.13474 -0.13056 0.18965
+ 44 Mg 0.01993 -0.10991 0.10764
+ 45 Mg -0.12149 -0.04904 -0.07076
+ 46 Mg -0.09181 0.07953 0.18253
+ 47 Mg 0.12726 0.08391 -0.02202
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.05399 -0.15374 -0.03612
+ 50 O -0.00385 -0.15867 -0.07725
+ 51 O -0.04427 0.02340 -0.02088
+ 52 O -0.19074 -0.02701 0.05301
+ 53 O 0.13102 0.02215 -0.07233
+ 54 O 0.00000 -0.00000 -0.00000
+ 55 O 0.00657 -0.03254 -0.00954
+ 56 O 0.19074 0.02701 -0.05301
+ 57 O -0.05553 -0.07601 0.14261
+ 58 O 0.11022 0.01863 -0.06085
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O 0.00293 0.03415 0.00429
+ 61 O 0.00385 0.15867 0.07725
+ 62 O -0.16513 0.03872 -0.02080
+ 63 O 0.00000 0.00000 0.00000
+ 64 O -0.05399 0.15374 0.03612
+ 65 O -0.01700 -0.00287 0.00938
+ 66 O -0.00293 -0.03415 -0.00429
+ 67 O -0.00174 0.00411 -0.00189
+ 68 O -0.14078 0.03084 -0.08822
+ 69 O 0.04427 -0.02340 0.02088
+ 70 O 0.00294 0.00050 -0.00163
+ 71 O -0.00657 0.03254 0.00954
+ 72 O -0.00458 -0.00988 -0.01133
+ 73 O 0.01048 -0.05287 0.16015
+ 74 O -0.13102 -0.02215 0.07233
+ 75 O 0.01793 0.16589 -0.00358
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.14612 -0.02992 0.13295
+ 78 O -0.01048 0.05287 -0.16015
+ 79 O 0.00458 0.00988 0.01133
+ 80 O -0.11022 -0.01863 0.06085
+ 81 O 0.00109 -0.03070 0.04472
+ 82 O 0.00000 -0.00000 -0.00000
+ 83 O 0.02181 0.16170 0.06733
+ 84 O 0.14078 -0.03084 0.08822
+ 85 O 0.00174 -0.00411 0.00189
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O 0.01700 0.00287 -0.00938
+ 88 O -0.02181 -0.16170 -0.06733
+ 89 O 0.16513 -0.03872 0.02080
+ 90 O -0.00000 0.00000 0.00000
+ 91 O -0.00294 -0.00050 0.00163
+ 92 O 0.14612 0.02992 -0.13295
+ 93 O 0.05553 0.07601 -0.14261
+ 94 O -0.01793 -0.16589 0.00358
+ 95 O -0.00109 0.03070 -0.04472
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O OOMMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.293460 0.118912 7.788245 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576096 -2.170999 7.115254 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.164872 5.253066 7.793379 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.428087 2.902425 7.073287 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857371 0.137376 7.828763 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.702389 0.564273 6.367951 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.574735 -2.152535 7.155773 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.025469 -1.712799 5.721690 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.543839 -1.282017 4.278422 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.009363 5.232068 7.870731 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.607872 5.670589 6.436023 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.727421 2.881426 7.150638 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855749 3.338420 5.686083 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.835364 3.759516 4.276543 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.455982 0.546934 6.427706 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.858883 0.975186 4.998258 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.747567 1.413101 3.559351 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.183943 -1.711498 5.715353 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580503 -1.306922 4.274219 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.024804 -0.834201 2.843518 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.575603 5.673143 6.402542 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.155190 6.238376 5.306798 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.571229 6.540948 3.559194 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327006 3.320836 5.715531 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.876783 3.483109 4.466127 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.171599 3.995990 2.779064 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.019315 1.009904 4.979099 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.462254 1.415236 3.561061 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856947 1.887957 2.130360 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.185018 -0.832066 2.845228 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578567 -0.394151 1.406321 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.018532 0.034101 -0.023127 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.195694 6.111883 4.997266 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.890324 6.753161 3.625515 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.158058 7.266042 1.938452 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.289954 4.208203 2.845385 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.873915 4.510776 1.097781 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.856878 5.076009 0.002037 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.981290 1.863052 2.126157 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.462919 2.293834 0.682889 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.730487 -0.428869 1.425480 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139840 0.016762 0.036628 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.195713 6.989635 2.128035 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.574474 7.410731 0.718496 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.835383 4.637268 1.407313 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.326597 5.078562 -0.031444 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.565859 2.292534 0.689226 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704072 7.428315 0.689048 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.299396 -0.173532 4.621127 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.466179 7.794007 3.940511 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.288497 4.963636 4.548307 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.125382 2.619319 3.923111 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.836253 -0.141352 4.612771 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.755223 7.563262 3.867755 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.905696 8.129833 2.481468 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.286370 8.552367 1.090223 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.561416 4.965389 4.538686 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.055945 2.777172 3.871688 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.564898 2.955144 2.464068 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.127541 3.497508 1.066210 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.861945 0.754567 1.783452 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.868551 1.160997 0.359316 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.662780 7.971979 2.532891 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.943630 8.728034 0.963092 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.700858 6.389472 8.162296 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.569772 5.785515 1.856272 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015365 6.246099 0.355906 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.473948 3.185889 2.536824 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.050285 3.597856 1.192702 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.586334 1.307618 8.210272 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.273703 0.722388 1.791808 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716493 1.190403 0.360019 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.459286 6.377831 8.203481 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.288568 6.826875 6.733745 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.668440 7.151295 5.211877 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.280141 5.783762 1.865893 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.855129 6.195398 0.517599 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.491273 1.255341 8.015602 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.174043 1.745021 6.781721 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.662355 2.021117 5.441487 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.431100 -0.579962 6.045263 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.946178 6.879152 6.928416 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.408815 7.251643 5.338369 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296640 4.503052 6.048673 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.021835 1.756662 6.740536 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.567645 2.196785 5.314356 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720957 -0.609368 6.044560 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863596 4.553753 5.886980 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:12:04 46.153891 -3.06 +0.0000
+iter: 2 19:12:09 46.152950 -4.10 -3.32 +0.0000
+iter: 3 19:12:13 46.153437c -5.19 -3.33 +0.0000
+iter: 4 19:12:18 46.154441c -4.84 -3.39 +0.0000
+iter: 5 19:12:22 46.154608c -5.54 -3.80 +0.0000
+iter: 6 19:12:27 46.154792c -6.09 -4.09c +0.0000
+iter: 7 19:12:32 46.154773c -7.05 -4.32c +0.0000
+iter: 8 19:12:36 46.154807c -6.70 -4.51c +0.0000
+iter: 9 19:12:41 46.154815c -7.44c -4.87c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.833349, -9.077488, -1.269855) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1310.662920
+Potential: +1819.932295
+External: +0.000000
+XC: -472.626339
+Entropy (-ST): -0.003133
+Local: +9.513345
+SIC: +0.000000
+--------------------------
+Free energy: +46.153248
+Extrapolated: +46.154815
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.42325 1.00000 -71.42325 1.00000
+ 1 -66.99614 1.00000 -66.99614 1.00000
+ 2 -66.99611 1.00000 -66.99611 1.00000
+ 3 -66.96719 1.00000 -66.96719 1.00000
+ 4 -66.96665 1.00000 -66.96665 1.00000
+ 5 -66.96651 1.00000 -66.96651 1.00000
+ 6 -66.96590 1.00000 -66.96590 1.00000
+ 7 -66.80896 1.00000 -66.80896 1.00000
+ 8 -66.80803 1.00000 -66.80803 1.00000
+ 9 -66.80703 1.00000 -66.80703 1.00000
+ 10 -66.80663 1.00000 -66.80663 1.00000
+ 11 -66.78525 1.00000 -66.78525 1.00000
+ 12 -66.78425 1.00000 -66.78425 1.00000
+ 13 -66.78360 1.00000 -66.78360 1.00000
+ 14 -66.78333 1.00000 -66.78333 1.00000
+ 15 -66.77752 1.00000 -66.77752 1.00000
+ 16 -66.77743 1.00000 -66.77743 1.00000
+ 17 -66.77699 1.00000 -66.77699 1.00000
+ 18 -66.77678 1.00000 -66.77678 1.00000
+ 19 -66.75745 1.00000 -66.75745 1.00000
+ 20 -66.75661 1.00000 -66.75661 1.00000
+ 21 -66.75552 1.00000 -66.75552 1.00000
+ 22 -66.75523 1.00000 -66.75523 1.00000
+ 23 -66.69644 1.00000 -66.69644 1.00000
+ 24 -66.69551 1.00000 -66.69551 1.00000
+ 25 -66.69403 1.00000 -66.69403 1.00000
+ 26 -66.69375 1.00000 -66.69375 1.00000
+ 27 -66.69355 1.00000 -66.69355 1.00000
+ 28 -66.69322 1.00000 -66.69322 1.00000
+ 29 -66.69304 1.00000 -66.69304 1.00000
+ 30 -66.69288 1.00000 -66.69288 1.00000
+ 31 -66.54064 1.00000 -66.54064 1.00000
+ 32 -66.54016 1.00000 -66.54016 1.00000
+ 33 -66.53969 1.00000 -66.53969 1.00000
+ 34 -66.53967 1.00000 -66.53967 1.00000
+ 35 -66.52520 1.00000 -66.52520 1.00000
+ 36 -66.52497 1.00000 -66.52497 1.00000
+ 37 -66.50195 1.00000 -66.50195 1.00000
+ 38 -66.50170 1.00000 -66.50170 1.00000
+ 39 -66.40525 1.00000 -66.40525 1.00000
+ 40 -66.40482 1.00000 -66.40482 1.00000
+ 41 -66.40431 1.00000 -66.40431 1.00000
+ 42 -66.40430 1.00000 -66.40430 1.00000
+ 43 -66.25669 1.00000 -66.25669 1.00000
+ 44 -66.25659 1.00000 -66.25659 1.00000
+ 45 -66.21232 1.00000 -66.21232 1.00000
+ 46 -66.21156 1.00000 -66.21156 1.00000
+ 47 -66.21000 1.00000 -66.21000 1.00000
+ 48 -66.20963 1.00000 -66.20963 1.00000
+ 49 -38.15017 1.00000 -38.15017 1.00000
+ 50 -38.14891 1.00000 -38.14891 1.00000
+ 51 -38.14704 1.00000 -38.14704 1.00000
+ 52 -33.81535 1.00000 -33.81535 1.00000
+ 53 -33.81355 1.00000 -33.81355 1.00000
+ 54 -33.78532 1.00000 -33.78532 1.00000
+ 55 -33.78292 1.00000 -33.78292 1.00000
+ 56 -33.78230 1.00000 -33.78230 1.00000
+ 57 -33.78227 1.00000 -33.78227 1.00000
+ 58 -33.70644 1.00000 -33.70644 1.00000
+ 59 -33.70608 1.00000 -33.70608 1.00000
+ 60 -33.70423 1.00000 -33.70423 1.00000
+ 61 -33.70292 1.00000 -33.70292 1.00000
+ 62 -33.67994 1.00000 -33.67994 1.00000
+ 63 -33.67645 1.00000 -33.67645 1.00000
+ 64 -33.67619 1.00000 -33.67619 1.00000
+ 65 -33.67592 1.00000 -33.67592 1.00000
+ 66 -33.67539 1.00000 -33.67539 1.00000
+ 67 -33.67505 1.00000 -33.67505 1.00000
+ 68 -33.67488 1.00000 -33.67488 1.00000
+ 69 -33.67088 1.00000 -33.67088 1.00000
+ 70 -33.58040 1.00000 -33.58040 1.00000
+ 71 -33.57244 1.00000 -33.57244 1.00000
+ 72 -33.57033 1.00000 -33.57033 1.00000
+ 73 -33.56696 1.00000 -33.56696 1.00000
+ 74 -33.55752 1.00000 -33.55752 1.00000
+ 75 -33.55698 1.00000 -33.55698 1.00000
+ 76 -33.55307 1.00000 -33.55307 1.00000
+ 77 -33.55299 1.00000 -33.55299 1.00000
+ 78 -33.54993 1.00000 -33.54993 1.00000
+ 79 -33.54814 1.00000 -33.54814 1.00000
+ 80 -33.54551 1.00000 -33.54551 1.00000
+ 81 -33.54210 1.00000 -33.54210 1.00000
+ 82 -33.54024 1.00000 -33.54024 1.00000
+ 83 -33.53726 1.00000 -33.53726 1.00000
+ 84 -33.53368 1.00000 -33.53368 1.00000
+ 85 -33.53265 1.00000 -33.53265 1.00000
+ 86 -33.52858 1.00000 -33.52858 1.00000
+ 87 -33.52631 1.00000 -33.52631 1.00000
+ 88 -33.52494 1.00000 -33.52494 1.00000
+ 89 -33.52080 1.00000 -33.52080 1.00000
+ 90 -33.52009 1.00000 -33.52009 1.00000
+ 91 -33.51866 1.00000 -33.51866 1.00000
+ 92 -33.51720 1.00000 -33.51720 1.00000
+ 93 -33.51700 1.00000 -33.51700 1.00000
+ 94 -33.51534 1.00000 -33.51534 1.00000
+ 95 -33.51518 1.00000 -33.51518 1.00000
+ 96 -33.51374 1.00000 -33.51374 1.00000
+ 97 -33.51165 1.00000 -33.51165 1.00000
+ 98 -33.51152 1.00000 -33.51152 1.00000
+ 99 -33.51091 1.00000 -33.51091 1.00000
+ 100 -33.50970 1.00000 -33.50970 1.00000
+ 101 -33.50850 1.00000 -33.50850 1.00000
+ 102 -33.50189 1.00000 -33.50189 1.00000
+ 103 -33.50016 1.00000 -33.50016 1.00000
+ 104 -33.49841 1.00000 -33.49841 1.00000
+ 105 -33.49572 1.00000 -33.49572 1.00000
+ 106 -33.49561 1.00000 -33.49561 1.00000
+ 107 -33.49461 1.00000 -33.49461 1.00000
+ 108 -33.49333 1.00000 -33.49333 1.00000
+ 109 -33.49252 1.00000 -33.49252 1.00000
+ 110 -33.49115 1.00000 -33.49115 1.00000
+ 111 -33.48927 1.00000 -33.48927 1.00000
+ 112 -33.48433 1.00000 -33.48433 1.00000
+ 113 -33.48371 1.00000 -33.48371 1.00000
+ 114 -33.47749 1.00000 -33.47749 1.00000
+ 115 -33.47388 1.00000 -33.47388 1.00000
+ 116 -33.47244 1.00000 -33.47244 1.00000
+ 117 -33.46866 1.00000 -33.46866 1.00000
+ 118 -33.46497 1.00000 -33.46497 1.00000
+ 119 -33.45882 1.00000 -33.45882 1.00000
+ 120 -33.45416 1.00000 -33.45416 1.00000
+ 121 -33.45376 1.00000 -33.45376 1.00000
+ 122 -33.45284 1.00000 -33.45284 1.00000
+ 123 -33.45139 1.00000 -33.45139 1.00000
+ 124 -33.44544 1.00000 -33.44544 1.00000
+ 125 -33.44180 1.00000 -33.44180 1.00000
+ 126 -33.43824 1.00000 -33.43824 1.00000
+ 127 -33.43642 1.00000 -33.43642 1.00000
+ 128 -33.42888 1.00000 -33.42888 1.00000
+ 129 -33.42886 1.00000 -33.42886 1.00000
+ 130 -33.42646 1.00000 -33.42646 1.00000
+ 131 -33.42491 1.00000 -33.42491 1.00000
+ 132 -33.41734 1.00000 -33.41734 1.00000
+ 133 -33.41695 1.00000 -33.41695 1.00000
+ 134 -33.41626 1.00000 -33.41626 1.00000
+ 135 -33.41532 1.00000 -33.41532 1.00000
+ 136 -33.41457 1.00000 -33.41457 1.00000
+ 137 -33.41243 1.00000 -33.41243 1.00000
+ 138 -33.40472 1.00000 -33.40472 1.00000
+ 139 -33.40275 1.00000 -33.40275 1.00000
+ 140 -33.40262 1.00000 -33.40262 1.00000
+ 141 -33.40100 1.00000 -33.40100 1.00000
+ 142 -33.28767 1.00000 -33.28767 1.00000
+ 143 -33.28713 1.00000 -33.28713 1.00000
+ 144 -33.28680 1.00000 -33.28680 1.00000
+ 145 -33.28669 1.00000 -33.28669 1.00000
+ 146 -33.28268 1.00000 -33.28268 1.00000
+ 147 -33.28243 1.00000 -33.28243 1.00000
+ 148 -33.28177 1.00000 -33.28177 1.00000
+ 149 -33.28154 1.00000 -33.28154 1.00000
+ 150 -33.27271 1.00000 -33.27271 1.00000
+ 151 -33.27238 1.00000 -33.27238 1.00000
+ 152 -33.26729 1.00000 -33.26729 1.00000
+ 153 -33.26714 1.00000 -33.26714 1.00000
+ 154 -33.25994 1.00000 -33.25994 1.00000
+ 155 -33.25977 1.00000 -33.25977 1.00000
+ 156 -33.25968 1.00000 -33.25968 1.00000
+ 157 -33.25925 1.00000 -33.25925 1.00000
+ 158 -33.24905 1.00000 -33.24905 1.00000
+ 159 -33.24870 1.00000 -33.24870 1.00000
+ 160 -33.24529 1.00000 -33.24529 1.00000
+ 161 -33.24487 1.00000 -33.24487 1.00000
+ 162 -33.24434 1.00000 -33.24434 1.00000
+ 163 -33.24426 1.00000 -33.24426 1.00000
+ 164 -33.22155 1.00000 -33.22155 1.00000
+ 165 -33.22113 1.00000 -33.22113 1.00000
+ 166 -33.14744 1.00000 -33.14744 1.00000
+ 167 -33.14691 1.00000 -33.14691 1.00000
+ 168 -33.14584 1.00000 -33.14584 1.00000
+ 169 -33.14539 1.00000 -33.14539 1.00000
+ 170 -33.14192 1.00000 -33.14192 1.00000
+ 171 -33.14075 1.00000 -33.14075 1.00000
+ 172 -33.14031 1.00000 -33.14031 1.00000
+ 173 -33.13983 1.00000 -33.13983 1.00000
+ 174 -33.13963 1.00000 -33.13963 1.00000
+ 175 -33.13927 1.00000 -33.13927 1.00000
+ 176 -33.13911 1.00000 -33.13911 1.00000
+ 177 -33.13891 1.00000 -33.13891 1.00000
+ 178 -32.99784 1.00000 -32.99784 1.00000
+ 179 -32.99776 1.00000 -32.99776 1.00000
+ 180 -32.99346 1.00000 -32.99346 1.00000
+ 181 -32.99336 1.00000 -32.99336 1.00000
+ 182 -32.99288 1.00000 -32.99288 1.00000
+ 183 -32.99233 1.00000 -32.99233 1.00000
+ 184 -32.96707 1.00000 -32.96707 1.00000
+ 185 -32.96578 1.00000 -32.96578 1.00000
+ 186 -32.95200 1.00000 -32.95200 1.00000
+ 187 -32.94986 1.00000 -32.94986 1.00000
+ 188 -32.94969 1.00000 -32.94969 1.00000
+ 189 -32.94884 1.00000 -32.94884 1.00000
+ 190 -32.94645 1.00000 -32.94645 1.00000
+ 191 -32.94623 1.00000 -32.94623 1.00000
+ 192 -32.94597 1.00000 -32.94597 1.00000
+ 193 -32.94555 1.00000 -32.94555 1.00000
+ 194 -32.93539 1.00000 -32.93539 1.00000
+ 195 -32.93525 1.00000 -32.93525 1.00000
+ 196 -14.37592 1.00000 -14.37592 1.00000
+ 197 -13.97247 1.00000 -13.97247 1.00000
+ 198 -13.93688 1.00000 -13.93688 1.00000
+ 199 -13.93228 1.00000 -13.93228 1.00000
+ 200 -13.88445 1.00000 -13.88445 1.00000
+ 201 -13.84542 1.00000 -13.84542 1.00000
+ 202 -13.80668 1.00000 -13.80668 1.00000
+ 203 -13.78678 1.00000 -13.78678 1.00000
+ 204 -13.74109 1.00000 -13.74109 1.00000
+ 205 -13.73913 1.00000 -13.73913 1.00000
+ 206 -13.71187 1.00000 -13.71187 1.00000
+ 207 -13.70029 1.00000 -13.70029 1.00000
+ 208 -13.64940 1.00000 -13.64940 1.00000
+ 209 -13.63043 1.00000 -13.63043 1.00000
+ 210 -13.58377 1.00000 -13.58377 1.00000
+ 211 -13.54581 1.00000 -13.54581 1.00000
+ 212 -13.53524 1.00000 -13.53524 1.00000
+ 213 -13.48242 1.00000 -13.48242 1.00000
+ 214 -13.40675 1.00000 -13.40675 1.00000
+ 215 -13.40061 1.00000 -13.40061 1.00000
+ 216 -13.38466 1.00000 -13.38466 1.00000
+ 217 -13.36234 1.00000 -13.36234 1.00000
+ 218 -13.35949 1.00000 -13.35949 1.00000
+ 219 -13.35854 1.00000 -13.35854 1.00000
+ 220 -13.34164 1.00000 -13.34164 1.00000
+ 221 -13.31555 1.00000 -13.31555 1.00000
+ 222 -13.28792 1.00000 -13.28792 1.00000
+ 223 -13.28094 1.00000 -13.28094 1.00000
+ 224 -13.27044 1.00000 -13.27044 1.00000
+ 225 -13.22468 1.00000 -13.22468 1.00000
+ 226 -13.17486 1.00000 -13.17486 1.00000
+ 227 -13.15745 1.00000 -13.15745 1.00000
+ 228 -13.14408 1.00000 -13.14408 1.00000
+ 229 -13.11604 1.00000 -13.11604 1.00000
+ 230 -13.11378 1.00000 -13.11378 1.00000
+ 231 -13.09546 1.00000 -13.09546 1.00000
+ 232 -13.07644 1.00000 -13.07644 1.00000
+ 233 -13.05837 1.00000 -13.05837 1.00000
+ 234 -13.04703 1.00000 -13.04703 1.00000
+ 235 -13.03734 1.00000 -13.03734 1.00000
+ 236 -13.03048 1.00000 -13.03048 1.00000
+ 237 -13.02293 1.00000 -13.02293 1.00000
+ 238 -13.01285 1.00000 -13.01285 1.00000
+ 239 -12.94869 1.00000 -12.94869 1.00000
+ 240 -12.90773 1.00000 -12.90773 1.00000
+ 241 -12.89099 1.00000 -12.89099 1.00000
+ 242 -12.84037 1.00000 -12.84037 1.00000
+ 243 0.47648 1.00000 0.47648 1.00000
+ 244 0.49024 1.00000 0.49024 1.00000
+ 245 0.49133 1.00000 0.49133 1.00000
+ 246 0.52613 1.00000 0.52613 1.00000
+ 247 0.59772 1.00000 0.59772 1.00000
+ 248 0.98877 1.00000 0.98877 1.00000
+ 249 0.99340 1.00000 0.99340 1.00000
+ 250 0.99701 1.00000 0.99701 1.00000
+ 251 1.24246 1.00000 1.24246 1.00000
+ 252 1.25258 1.00000 1.25258 1.00000
+ 253 1.41478 1.00000 1.41478 1.00000
+ 254 1.41803 1.00000 1.41803 1.00000
+ 255 1.45301 1.00000 1.45301 1.00000
+ 256 1.51182 1.00000 1.51182 1.00000
+ 257 1.52809 1.00000 1.52809 1.00000
+ 258 1.54457 1.00000 1.54457 1.00000
+ 259 1.61049 1.00000 1.61049 1.00000
+ 260 1.62959 1.00000 1.62959 1.00000
+ 261 1.63194 1.00000 1.63194 1.00000
+ 262 1.65100 1.00000 1.65100 1.00000
+ 263 1.68028 1.00000 1.68028 1.00000
+ 264 1.68114 1.00000 1.68114 1.00000
+ 265 1.68532 1.00000 1.68532 1.00000
+ 266 1.69005 1.00000 1.69005 1.00000
+ 267 1.74794 1.00000 1.74794 1.00000
+ 268 1.76365 1.00000 1.76365 1.00000
+ 269 1.77115 1.00000 1.77115 1.00000
+ 270 1.79751 1.00000 1.79751 1.00000
+ 271 1.80780 1.00000 1.80780 1.00000
+ 272 1.85998 1.00000 1.85998 1.00000
+ 273 1.91587 1.00000 1.91587 1.00000
+ 274 1.92471 1.00000 1.92471 1.00000
+ 275 1.94807 1.00000 1.94807 1.00000
+ 276 2.04736 1.00000 2.04736 1.00000
+ 277 2.08424 1.00000 2.08424 1.00000
+ 278 2.09621 1.00000 2.09621 1.00000
+ 279 2.20884 1.00000 2.20884 1.00000
+ 280 2.21021 1.00000 2.21021 1.00000
+ 281 2.25527 1.00000 2.25527 1.00000
+ 282 2.28482 1.00000 2.28482 1.00000
+ 283 2.32939 1.00000 2.32939 1.00000
+ 284 2.39134 1.00000 2.39134 1.00000
+ 285 2.44769 1.00000 2.44769 1.00000
+ 286 2.51875 1.00000 2.51875 1.00000
+ 287 2.52780 1.00000 2.52780 1.00000
+ 288 2.54840 1.00000 2.54840 1.00000
+ 289 2.60679 1.00000 2.60679 1.00000
+ 290 2.64817 1.00000 2.64817 1.00000
+ 291 2.66519 1.00000 2.66519 1.00000
+ 292 2.70683 1.00000 2.70683 1.00000
+ 293 2.72029 1.00000 2.72029 1.00000
+ 294 2.76343 1.00000 2.76343 1.00000
+ 295 2.81253 1.00000 2.81253 1.00000
+ 296 2.87878 1.00000 2.87878 1.00000
+ 297 2.91612 1.00000 2.91612 1.00000
+ 298 2.93884 1.00000 2.93884 1.00000
+ 299 2.98428 1.00000 2.98428 1.00000
+ 300 3.06416 1.00000 3.06416 1.00000
+ 301 3.07142 1.00000 3.07142 1.00000
+ 302 3.15998 1.00000 3.15998 1.00000
+ 303 3.24684 1.00000 3.24684 1.00000
+ 304 3.30327 1.00000 3.30327 1.00000
+ 305 3.39679 1.00000 3.39679 1.00000
+ 306 3.41473 1.00000 3.41473 1.00000
+ 307 3.44123 1.00000 3.44123 1.00000
+ 308 3.45209 1.00000 3.45209 1.00000
+ 309 3.45616 1.00000 3.45616 1.00000
+ 310 3.60562 1.00000 3.60562 1.00000
+ 311 3.64750 1.00000 3.64750 1.00000
+ 312 3.66423 1.00000 3.66423 1.00000
+ 313 3.77779 1.00000 3.77779 1.00000
+ 314 3.99680 1.00000 3.99680 1.00000
+ 315 4.04144 1.00000 4.04144 1.00000
+ 316 4.05916 1.00000 4.05916 1.00000
+ 317 4.08443 1.00000 4.08443 1.00000
+ 318 4.11279 1.00000 4.11279 1.00000
+ 319 4.12430 1.00000 4.12430 1.00000
+ 320 4.12570 1.00000 4.12570 1.00000
+ 321 4.13820 1.00000 4.13820 1.00000
+ 322 4.14156 1.00000 4.14156 1.00000
+ 323 4.17851 1.00000 4.17851 1.00000
+ 324 4.19555 1.00000 4.19555 1.00000
+ 325 4.24293 1.00000 4.24293 1.00000
+ 326 4.25807 1.00000 4.25807 1.00000
+ 327 4.27551 1.00000 4.27551 1.00000
+ 328 4.34867 1.00000 4.34867 1.00000
+ 329 4.35986 1.00000 4.35986 1.00000
+ 330 4.39205 1.00000 4.39205 1.00000
+ 331 4.39910 1.00000 4.39910 1.00000
+ 332 4.41395 1.00000 4.41395 1.00000
+ 333 4.42158 1.00000 4.42158 1.00000
+ 334 4.42188 1.00000 4.42188 1.00000
+ 335 4.42879 1.00000 4.42879 1.00000
+ 336 4.46127 1.00000 4.46127 1.00000
+ 337 4.47586 1.00000 4.47586 1.00000
+ 338 4.48044 1.00000 4.48044 1.00000
+ 339 4.50427 1.00000 4.50427 1.00000
+ 340 4.50653 1.00000 4.50653 1.00000
+ 341 4.53906 1.00000 4.53906 1.00000
+ 342 4.56770 1.00000 4.56770 1.00000
+ 343 4.56800 1.00000 4.56800 1.00000
+ 344 4.58358 1.00000 4.58358 1.00000
+ 345 4.58938 1.00000 4.58938 1.00000
+ 346 4.59334 1.00000 4.59334 1.00000
+ 347 4.59657 1.00000 4.59657 1.00000
+ 348 4.62271 1.00000 4.62271 1.00000
+ 349 4.66880 1.00000 4.66880 1.00000
+ 350 4.70065 1.00000 4.70065 1.00000
+ 351 4.70544 1.00000 4.70544 1.00000
+ 352 4.73514 1.00000 4.73514 1.00000
+ 353 4.73534 1.00000 4.73534 1.00000
+ 354 4.76157 1.00000 4.76157 1.00000
+ 355 4.80603 1.00000 4.80603 1.00000
+ 356 4.81365 1.00000 4.81365 1.00000
+ 357 4.82271 1.00000 4.82271 1.00000
+ 358 4.84910 1.00000 4.84910 1.00000
+ 359 4.85380 1.00000 4.85380 1.00000
+ 360 4.86619 1.00000 4.86619 1.00000
+ 361 4.88282 1.00000 4.88282 1.00000
+ 362 4.92114 1.00000 4.92114 1.00000
+ 363 4.97587 1.00000 4.97587 1.00000
+ 364 4.97804 1.00000 4.97804 1.00000
+ 365 4.99852 1.00000 4.99852 1.00000
+ 366 4.99934 1.00000 4.99934 1.00000
+ 367 5.01891 1.00000 5.01891 1.00000
+ 368 5.02636 1.00000 5.02636 1.00000
+ 369 5.07150 1.00000 5.07150 1.00000
+ 370 5.11580 1.00000 5.11580 1.00000
+ 371 5.15500 1.00000 5.15500 1.00000
+ 372 5.16843 0.99999 5.16843 0.99999
+ 373 5.22513 0.99999 5.22513 0.99999
+ 374 5.25135 0.99999 5.25135 0.99999
+ 375 5.26326 0.99999 5.26326 0.99999
+ 376 5.29455 0.99998 5.29455 0.99998
+ 377 5.32431 0.99998 5.32431 0.99998
+ 378 5.33442 0.99997 5.33442 0.99997
+ 379 5.38975 0.99995 5.38975 0.99995
+ 380 5.46928 0.99989 5.46928 0.99989
+ 381 5.50413 0.99985 5.50413 0.99985
+ 382 5.52033 0.99982 5.52033 0.99982
+ 383 5.55836 0.99974 5.55836 0.99974
+ 384 7.09032 0.00086 7.09032 0.00086
+ 385 9.49844 0.00000 9.49844 0.00000
+ 386 10.73773 0.00000 10.73773 0.00000
+ 387 10.81765 0.00000 10.81765 0.00000
+ 388 10.84185 0.00000 10.84185 0.00000
+ 389 11.65656 0.00000 11.65656 0.00000
+ 390 12.12801 0.00000 12.12801 0.00000
+ 391 12.25302 0.00000 12.25302 0.00000
+ 392 12.30248 0.00000 12.30248 0.00000
+ 393 12.39617 0.00000 12.39617 0.00000
+ 394 12.57853 0.00000 12.57853 0.00000
+ 395 12.58589 0.00000 12.58589 0.00000
+ 396 12.61638 0.00000 12.61638 0.00000
+ 397 12.66206 0.00000 12.66206 0.00000
+ 398 12.83818 0.00000 12.83818 0.00000
+ 399 12.84113 0.00000 12.84113 0.00000
+ 400 12.91927 0.00000 12.91927 0.00000
+ 401 13.19873 0.00000 13.19873 0.00000
+ 402 13.30667 0.00000 13.30667 0.00000
+ 403 13.48333 0.00000 13.48333 0.00000
+ 404 13.56524 0.00000 13.56524 0.00000
+ 405 13.69596 0.00000 13.69596 0.00000
+ 406 13.83818 0.00000 13.83818 0.00000
+ 407 13.86258 0.00000 13.86258 0.00000
+ 408 13.96436 0.00000 13.96436 0.00000
+ 409 13.96807 0.00000 13.96807 0.00000
+ 410 13.98356 0.00000 13.98356 0.00000
+ 411 14.11538 0.00000 14.11538 0.00000
+ 412 14.20228 0.00000 14.20228 0.00000
+ 413 14.44301 0.00000 14.44301 0.00000
+ 414 14.45990 0.00000 14.45990 0.00000
+ 415 14.46240 0.00000 14.46240 0.00000
+ 416 14.61018 0.00000 14.61018 0.00000
+ 417 14.71135 0.00000 14.71135 0.00000
+ 418 14.85511 0.00000 14.85511 0.00000
+ 419 14.93005 0.00000 14.93005 0.00000
+ 420 14.97100 0.00000 14.97100 0.00000
+ 421 15.01547 0.00000 15.01547 0.00000
+ 422 15.03104 0.00000 15.03104 0.00000
+ 423 15.09756 0.00000 15.09756 0.00000
+ 424 15.10210 0.00000 15.10210 0.00000
+ 425 15.29512 0.00000 15.29512 0.00000
+ 426 15.36851 0.00000 15.36851 0.00000
+ 427 15.42516 0.00000 15.42516 0.00000
+ 428 15.46670 0.00000 15.46670 0.00000
+ 429 15.48613 0.00000 15.48613 0.00000
+ 430 15.49876 0.00000 15.49876 0.00000
+ 431 15.60789 0.00000 15.60789 0.00000
+ 432 15.65354 0.00000 15.65354 0.00000
+ 433 15.74832 0.00000 15.74832 0.00000
+ 434 15.92699 0.00000 15.92699 0.00000
+ 435 15.96016 0.00000 15.96016 0.00000
+ 436 15.96584 0.00000 15.96584 0.00000
+ 437 15.99236 0.00000 15.99236 0.00000
+ 438 16.19427 0.00000 16.19427 0.00000
+ 439 16.22663 0.00000 16.22663 0.00000
+ 440 16.23195 0.00000 16.23195 0.00000
+ 441 16.24090 0.00000 16.24090 0.00000
+ 442 16.31155 0.00000 16.31155 0.00000
+ 443 16.37003 0.00000 16.37003 0.00000
+ 444 16.37805 0.00000 16.37805 0.00000
+ 445 16.47618 0.00000 16.47618 0.00000
+ 446 16.47882 0.00000 16.47882 0.00000
+ 447 16.51229 0.00000 16.51229 0.00000
+ 448 16.56704 0.00000 16.56704 0.00000
+ 449 16.57061 0.00000 16.57061 0.00000
+ 450 16.64159 0.00000 16.64159 0.00000
+ 451 16.67883 0.00000 16.67883 0.00000
+ 452 16.80547 0.00000 16.80547 0.00000
+ 453 16.81147 0.00000 16.81147 0.00000
+ 454 16.84498 0.00000 16.84498 0.00000
+ 455 16.94958 0.00000 16.94958 0.00000
+ 456 16.98799 0.00000 16.98799 0.00000
+ 457 17.06222 0.00000 17.06222 0.00000
+ 458 17.11193 0.00000 17.11193 0.00000
+ 459 17.17077 0.00000 17.17077 0.00000
+ 460 17.21596 0.00000 17.21596 0.00000
+ 461 17.27951 0.00000 17.27951 0.00000
+ 462 17.36134 0.00000 17.36134 0.00000
+ 463 17.52203 0.00000 17.52203 0.00000
+ 464 17.62490 0.00000 17.62490 0.00000
+
+Fermi level: 6.38496
+
+Gap: 1.532 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.15023 0.08446 -0.01279
+ 1 Mg 0.01095 0.01222 -0.00942
+ 2 Mg -0.09180 0.06281 0.00918
+ 3 Mg 0.09383 -0.04222 -0.02607
+ 4 Mg -0.01095 -0.01222 0.00942
+ 5 Mg 0.13208 -0.00328 -0.20394
+ 6 Mg -0.15023 -0.08446 0.01279
+ 7 Mg 0.07349 -0.11304 0.10223
+ 8 Mg 0.23409 0.06517 0.00180
+ 9 Mg -0.09383 0.04222 0.02607
+ 10 Mg 0.02715 0.01655 0.10180
+ 11 Mg 0.09180 -0.06281 -0.00918
+ 12 Mg 0.05223 0.04391 -0.06246
+ 13 Mg -0.06653 -0.02321 -0.08007
+ 14 Mg 0.11725 -0.20929 0.14831
+ 15 Mg 0.16533 -0.01076 0.00980
+ 16 Mg -0.07657 0.11251 -0.10053
+ 17 Mg 0.10712 -0.04096 -0.12928
+ 18 Mg 0.01065 -0.09773 -0.01063
+ 19 Mg 0.07182 0.05085 -0.14072
+ 20 Mg -0.03451 0.01917 -0.05665
+ 21 Mg -0.08771 0.07874 0.19186
+ 22 Mg 0.08897 -0.02004 -0.01549
+ 23 Mg -0.03758 -0.08468 0.06225
+ 24 Mg 0.10157 -0.16429 0.13369
+ 25 Mg -0.18277 -0.12446 -0.04254
+ 26 Mg 0.01637 -0.00760 -0.00567
+ 27 Mg -0.07182 -0.05085 0.14072
+ 28 Mg -0.01065 0.09773 0.01063
+ 29 Mg 0.07657 -0.11251 0.10053
+ 30 Mg -0.16533 0.01076 -0.00980
+ 31 Mg -0.11725 0.20929 -0.14831
+ 32 Mg 0.05780 0.06785 -0.05764
+ 33 Mg 0.18277 0.12446 0.04254
+ 34 Mg -0.10157 0.16429 -0.13369
+ 35 Mg -0.08897 0.02004 0.01549
+ 36 Mg 0.08771 -0.07874 -0.19186
+ 37 Mg 0.03451 -0.01917 0.05665
+ 38 Mg -0.23409 -0.06517 -0.00180
+ 39 Mg -0.07349 0.11304 -0.10223
+ 40 Mg -0.01637 0.00760 0.00567
+ 41 Mg -0.13208 0.00328 0.20394
+ 42 Mg 0.06653 0.02321 0.08007
+ 43 Mg -0.05223 -0.04391 0.06246
+ 44 Mg -0.05780 -0.06785 0.05764
+ 45 Mg -0.02715 -0.01655 -0.10180
+ 46 Mg -0.10712 0.04096 0.12928
+ 47 Mg 0.03758 0.08468 -0.06225
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.01732 -0.16677 -0.03687
+ 50 O -0.14236 -0.23240 -0.09629
+ 51 O -0.03581 0.01935 -0.00844
+ 52 O -0.20360 -0.00608 0.02986
+ 53 O 0.18556 0.03137 -0.10244
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O 0.01295 -0.00563 -0.00662
+ 56 O 0.20360 0.00608 -0.02986
+ 57 O -0.08688 -0.08615 0.13550
+ 58 O 0.09102 0.01538 -0.05025
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O 0.01053 0.00960 -0.00635
+ 61 O 0.14236 0.23240 0.09629
+ 62 O -0.17749 0.04147 0.01045
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O -0.01732 0.16677 0.03687
+ 65 O -0.03031 -0.00512 0.01673
+ 66 O -0.01053 -0.00960 0.00635
+ 67 O 0.07648 -0.14760 0.09335
+ 68 O -0.11563 0.02028 -0.11459
+ 69 O 0.03581 -0.01935 0.00844
+ 70 O 0.00176 0.00030 -0.00097
+ 71 O -0.01295 0.00563 0.00662
+ 72 O -0.00542 -0.03353 -0.02009
+ 73 O 0.04222 -0.03269 0.15512
+ 74 O -0.18556 -0.03137 0.10244
+ 75 O -0.00309 0.16918 0.02902
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.12807 -0.04998 0.15324
+ 78 O -0.04222 0.03269 -0.15512
+ 79 O 0.00542 0.03353 0.02009
+ 80 O -0.09102 -0.01538 0.05025
+ 81 O -0.00600 -0.02642 0.03153
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.05037 0.19982 0.20269
+ 84 O 0.11563 -0.02028 0.11459
+ 85 O -0.07648 0.14760 -0.09335
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O 0.03031 0.00512 -0.01673
+ 88 O 0.05037 -0.19982 -0.20269
+ 89 O 0.17749 -0.04147 -0.01045
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O -0.00176 -0.00030 0.00097
+ 92 O 0.12807 0.04998 -0.15324
+ 93 O 0.08688 0.08615 -0.13550
+ 94 O 0.00309 -0.16918 -0.02902
+ 95 O 0.00600 0.02642 -0.03153
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMO O OOMMO
+ OMgMg MOMg MgO
+ O Mg MOMgg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.285891 0.123659 7.788773 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575419 -2.169925 7.114752 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.169582 5.255310 7.795988 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.423090 2.899344 7.074021 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856694 0.136302 7.829266 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.694584 0.562401 6.354183 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.567165 -2.157283 7.155245 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.021831 -1.719038 5.726513 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.529010 -1.276319 4.279694 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.014360 5.235149 7.869996 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.604306 5.671882 6.440223 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.732132 2.879183 7.148030 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.848978 3.345129 5.676561 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.833997 3.758595 4.271130 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.463174 0.534092 6.436801 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.866772 0.976238 4.998245 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.751324 1.419320 3.554593 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.188494 -1.714197 5.708134 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581101 -1.319681 4.271395 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.020582 -0.833206 2.836845 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.569710 5.673843 6.392081 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.155140 6.238804 5.306993 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.558258 6.537576 3.557817 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.323059 3.317130 5.717702 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.877434 3.483162 4.467322 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.171627 3.995565 2.778857 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.020342 1.009118 4.978661 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.458032 1.414241 3.567734 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856350 1.900716 2.133184 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.188774 -0.838285 2.849986 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.570678 -0.395203 1.406334 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.025723 0.046943 -0.032222 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.196804 6.115996 4.993160 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.890352 6.753586 3.625722 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.158709 7.265989 1.937257 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.276983 4.211575 2.846762 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.873865 4.510347 1.097586 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.850984 5.075308 0.012498 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.966461 1.857354 2.124885 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.459281 2.300073 0.678066 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.729460 -0.428082 1.425918 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.132034 0.018634 0.050396 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.197080 6.990556 2.133449 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.567703 7.404022 0.728018 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.834273 4.633155 1.411419 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.323031 5.077270 -0.035644 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.561309 2.295232 0.696445 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.708018 7.432021 0.686877 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302292 -0.181649 4.619605 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.475821 7.792484 3.938678 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.283011 4.965329 4.545736 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.115351 2.617695 3.925909 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.828804 -0.140093 4.608659 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.752607 7.558817 3.866279 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.915726 8.131456 2.478670 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.283447 8.548573 1.097800 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.552415 4.966911 4.533717 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057349 2.782296 3.870945 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.555256 2.956667 2.465901 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.118843 3.499338 1.065048 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.864841 0.762685 1.784974 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.867100 1.160752 0.360117 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.661376 7.966855 2.533633 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.948523 8.737038 0.956985 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.693595 6.391199 8.157712 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.564286 5.783823 1.858843 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015537 6.246128 0.355811 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.471332 3.190334 2.538300 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.051041 3.599688 1.194631 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.586936 1.304765 8.218533 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.266254 0.721129 1.795920 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717144 1.199120 0.359583 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.467030 6.376450 8.210496 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.287965 6.829728 6.725484 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.667685 7.149464 5.209948 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.271140 5.782240 1.870862 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.854945 6.192747 0.523301 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.485320 1.259500 8.008825 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.181306 1.743294 6.786305 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.667248 2.012113 5.447594 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.429649 -0.579717 6.044462 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.952131 6.874993 6.935192 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.400117 7.249813 5.339531 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296812 4.503023 6.048768 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.029579 1.758043 6.733522 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.564722 2.200578 5.306779 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720307 -0.618085 6.044996 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.863781 4.556404 5.881278 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:12:49 46.095425 -2.89 -0.0000
+iter: 2 19:12:54 46.093848 -3.93 -3.28 -0.0000
+iter: 3 19:12:58 46.094153c -5.03 -3.28 +0.0000
+iter: 4 19:13:03 46.095924c -4.89 -3.32 -0.0000
+iter: 5 19:13:07 46.095988c -5.61 -3.80 -0.0000
+iter: 6 19:13:12 46.096147c -5.77 -3.98 -0.0000
+iter: 7 19:13:16 46.096120c -6.61 -4.34c -0.0000
+iter: 8 19:13:21 46.096158c -6.82 -4.30c -0.0000
+iter: 9 19:13:25 46.096161c -7.03 -4.76c -0.0000
+iter: 10 19:13:30 46.096158c -7.42c -4.79c -0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (0.769910, -8.687722, -1.265429) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1310.255487
+Potential: +1819.741498
+External: +0.000000
+XC: -472.708614
+Entropy (-ST): -0.002804
+Local: +9.320164
+SIC: +0.000000
+--------------------------
+Free energy: +46.094756
+Extrapolated: +46.096158
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.39623 1.00000 -71.39623 1.00000
+ 1 -67.02170 1.00000 -67.02170 1.00000
+ 2 -67.02168 1.00000 -67.02168 1.00000
+ 3 -66.98126 1.00000 -66.98126 1.00000
+ 4 -66.98071 1.00000 -66.98071 1.00000
+ 5 -66.98058 1.00000 -66.98058 1.00000
+ 6 -66.97996 1.00000 -66.97996 1.00000
+ 7 -66.80512 1.00000 -66.80512 1.00000
+ 8 -66.80410 1.00000 -66.80410 1.00000
+ 9 -66.80328 1.00000 -66.80328 1.00000
+ 10 -66.80275 1.00000 -66.80275 1.00000
+ 11 -66.77624 1.00000 -66.77624 1.00000
+ 12 -66.77527 1.00000 -66.77527 1.00000
+ 13 -66.77482 1.00000 -66.77482 1.00000
+ 14 -66.77454 1.00000 -66.77454 1.00000
+ 15 -66.76476 1.00000 -66.76476 1.00000
+ 16 -66.76469 1.00000 -66.76469 1.00000
+ 17 -66.76414 1.00000 -66.76414 1.00000
+ 18 -66.76407 1.00000 -66.76407 1.00000
+ 19 -66.74678 1.00000 -66.74678 1.00000
+ 20 -66.74578 1.00000 -66.74578 1.00000
+ 21 -66.74493 1.00000 -66.74493 1.00000
+ 22 -66.74446 1.00000 -66.74446 1.00000
+ 23 -66.69127 1.00000 -66.69127 1.00000
+ 24 -66.69019 1.00000 -66.69019 1.00000
+ 25 -66.68996 1.00000 -66.68996 1.00000
+ 26 -66.68967 1.00000 -66.68967 1.00000
+ 27 -66.68935 1.00000 -66.68935 1.00000
+ 28 -66.68925 1.00000 -66.68925 1.00000
+ 29 -66.68817 1.00000 -66.68817 1.00000
+ 30 -66.68811 1.00000 -66.68811 1.00000
+ 31 -66.53672 1.00000 -66.53672 1.00000
+ 32 -66.53623 1.00000 -66.53623 1.00000
+ 33 -66.53579 1.00000 -66.53579 1.00000
+ 34 -66.53574 1.00000 -66.53574 1.00000
+ 35 -66.52675 1.00000 -66.52675 1.00000
+ 36 -66.52652 1.00000 -66.52652 1.00000
+ 37 -66.50092 1.00000 -66.50092 1.00000
+ 38 -66.50066 1.00000 -66.50066 1.00000
+ 39 -66.41303 1.00000 -66.41303 1.00000
+ 40 -66.41261 1.00000 -66.41261 1.00000
+ 41 -66.41210 1.00000 -66.41210 1.00000
+ 42 -66.41209 1.00000 -66.41209 1.00000
+ 43 -66.26886 1.00000 -66.26886 1.00000
+ 44 -66.26882 1.00000 -66.26882 1.00000
+ 45 -66.23379 1.00000 -66.23379 1.00000
+ 46 -66.23305 1.00000 -66.23305 1.00000
+ 47 -66.23122 1.00000 -66.23122 1.00000
+ 48 -66.23088 1.00000 -66.23088 1.00000
+ 49 -38.12329 1.00000 -38.12329 1.00000
+ 50 -38.12085 1.00000 -38.12085 1.00000
+ 51 -38.12047 1.00000 -38.12047 1.00000
+ 52 -33.83963 1.00000 -33.83963 1.00000
+ 53 -33.83792 1.00000 -33.83792 1.00000
+ 54 -33.79857 1.00000 -33.79857 1.00000
+ 55 -33.79616 1.00000 -33.79616 1.00000
+ 56 -33.79549 1.00000 -33.79549 1.00000
+ 57 -33.79546 1.00000 -33.79546 1.00000
+ 58 -33.73164 1.00000 -33.73164 1.00000
+ 59 -33.73135 1.00000 -33.73135 1.00000
+ 60 -33.72943 1.00000 -33.72943 1.00000
+ 61 -33.72838 1.00000 -33.72838 1.00000
+ 62 -33.69414 1.00000 -33.69414 1.00000
+ 63 -33.69070 1.00000 -33.69070 1.00000
+ 64 -33.69034 1.00000 -33.69034 1.00000
+ 65 -33.69028 1.00000 -33.69028 1.00000
+ 66 -33.68986 1.00000 -33.68986 1.00000
+ 67 -33.68938 1.00000 -33.68938 1.00000
+ 68 -33.68912 1.00000 -33.68912 1.00000
+ 69 -33.68507 1.00000 -33.68507 1.00000
+ 70 -33.57550 1.00000 -33.57550 1.00000
+ 71 -33.56899 1.00000 -33.56899 1.00000
+ 72 -33.56586 1.00000 -33.56586 1.00000
+ 73 -33.56369 1.00000 -33.56369 1.00000
+ 74 -33.55296 1.00000 -33.55296 1.00000
+ 75 -33.55157 1.00000 -33.55157 1.00000
+ 76 -33.54754 1.00000 -33.54754 1.00000
+ 77 -33.54717 1.00000 -33.54717 1.00000
+ 78 -33.54254 1.00000 -33.54254 1.00000
+ 79 -33.54136 1.00000 -33.54136 1.00000
+ 80 -33.53558 1.00000 -33.53558 1.00000
+ 81 -33.53168 1.00000 -33.53168 1.00000
+ 82 -33.53039 1.00000 -33.53039 1.00000
+ 83 -33.52743 1.00000 -33.52743 1.00000
+ 84 -33.52670 1.00000 -33.52670 1.00000
+ 85 -33.52608 1.00000 -33.52608 1.00000
+ 86 -33.52238 1.00000 -33.52238 1.00000
+ 87 -33.51738 1.00000 -33.51738 1.00000
+ 88 -33.51589 1.00000 -33.51589 1.00000
+ 89 -33.51383 1.00000 -33.51383 1.00000
+ 90 -33.51157 1.00000 -33.51157 1.00000
+ 91 -33.51055 1.00000 -33.51055 1.00000
+ 92 -33.50954 1.00000 -33.50954 1.00000
+ 93 -33.50775 1.00000 -33.50775 1.00000
+ 94 -33.50646 1.00000 -33.50646 1.00000
+ 95 -33.50621 1.00000 -33.50621 1.00000
+ 96 -33.50277 1.00000 -33.50277 1.00000
+ 97 -33.50248 1.00000 -33.50248 1.00000
+ 98 -33.50140 1.00000 -33.50140 1.00000
+ 99 -33.50134 1.00000 -33.50134 1.00000
+ 100 -33.50075 1.00000 -33.50075 1.00000
+ 101 -33.49922 1.00000 -33.49922 1.00000
+ 102 -33.49154 1.00000 -33.49154 1.00000
+ 103 -33.48896 1.00000 -33.48896 1.00000
+ 104 -33.48670 1.00000 -33.48670 1.00000
+ 105 -33.48576 1.00000 -33.48576 1.00000
+ 106 -33.48508 1.00000 -33.48508 1.00000
+ 107 -33.48356 1.00000 -33.48356 1.00000
+ 108 -33.48237 1.00000 -33.48237 1.00000
+ 109 -33.48011 1.00000 -33.48011 1.00000
+ 110 -33.47962 1.00000 -33.47962 1.00000
+ 111 -33.47706 1.00000 -33.47706 1.00000
+ 112 -33.47274 1.00000 -33.47274 1.00000
+ 113 -33.47225 1.00000 -33.47225 1.00000
+ 114 -33.46746 1.00000 -33.46746 1.00000
+ 115 -33.46717 1.00000 -33.46717 1.00000
+ 116 -33.46483 1.00000 -33.46483 1.00000
+ 117 -33.46189 1.00000 -33.46189 1.00000
+ 118 -33.45337 1.00000 -33.45337 1.00000
+ 119 -33.45166 1.00000 -33.45166 1.00000
+ 120 -33.45153 1.00000 -33.45153 1.00000
+ 121 -33.45083 1.00000 -33.45083 1.00000
+ 122 -33.44895 1.00000 -33.44895 1.00000
+ 123 -33.44691 1.00000 -33.44691 1.00000
+ 124 -33.44025 1.00000 -33.44025 1.00000
+ 125 -33.43677 1.00000 -33.43677 1.00000
+ 126 -33.43450 1.00000 -33.43450 1.00000
+ 127 -33.43287 1.00000 -33.43287 1.00000
+ 128 -33.42482 1.00000 -33.42482 1.00000
+ 129 -33.42476 1.00000 -33.42476 1.00000
+ 130 -33.42218 1.00000 -33.42218 1.00000
+ 131 -33.42042 1.00000 -33.42042 1.00000
+ 132 -33.41259 1.00000 -33.41259 1.00000
+ 133 -33.41141 1.00000 -33.41141 1.00000
+ 134 -33.41021 1.00000 -33.41021 1.00000
+ 135 -33.40949 1.00000 -33.40949 1.00000
+ 136 -33.40874 1.00000 -33.40874 1.00000
+ 137 -33.40739 1.00000 -33.40739 1.00000
+ 138 -33.39881 1.00000 -33.39881 1.00000
+ 139 -33.39685 1.00000 -33.39685 1.00000
+ 140 -33.39649 1.00000 -33.39649 1.00000
+ 141 -33.39483 1.00000 -33.39483 1.00000
+ 142 -33.28407 1.00000 -33.28407 1.00000
+ 143 -33.28349 1.00000 -33.28349 1.00000
+ 144 -33.28318 1.00000 -33.28318 1.00000
+ 145 -33.28309 1.00000 -33.28309 1.00000
+ 146 -33.27869 1.00000 -33.27869 1.00000
+ 147 -33.27839 1.00000 -33.27839 1.00000
+ 148 -33.27769 1.00000 -33.27769 1.00000
+ 149 -33.27756 1.00000 -33.27756 1.00000
+ 150 -33.27460 1.00000 -33.27460 1.00000
+ 151 -33.27420 1.00000 -33.27420 1.00000
+ 152 -33.26838 1.00000 -33.26838 1.00000
+ 153 -33.26825 1.00000 -33.26825 1.00000
+ 154 -33.25601 1.00000 -33.25601 1.00000
+ 155 -33.25576 1.00000 -33.25576 1.00000
+ 156 -33.25567 1.00000 -33.25567 1.00000
+ 157 -33.25525 1.00000 -33.25525 1.00000
+ 158 -33.24829 1.00000 -33.24829 1.00000
+ 159 -33.24792 1.00000 -33.24792 1.00000
+ 160 -33.24683 1.00000 -33.24683 1.00000
+ 161 -33.24638 1.00000 -33.24638 1.00000
+ 162 -33.24319 1.00000 -33.24319 1.00000
+ 163 -33.24311 1.00000 -33.24311 1.00000
+ 164 -33.22040 1.00000 -33.22040 1.00000
+ 165 -33.21993 1.00000 -33.21993 1.00000
+ 166 -33.15558 1.00000 -33.15558 1.00000
+ 167 -33.15500 1.00000 -33.15500 1.00000
+ 168 -33.15390 1.00000 -33.15390 1.00000
+ 169 -33.15345 1.00000 -33.15345 1.00000
+ 170 -33.14962 1.00000 -33.14962 1.00000
+ 171 -33.14841 1.00000 -33.14841 1.00000
+ 172 -33.14774 1.00000 -33.14774 1.00000
+ 173 -33.14723 1.00000 -33.14723 1.00000
+ 174 -33.14722 1.00000 -33.14722 1.00000
+ 175 -33.14659 1.00000 -33.14659 1.00000
+ 176 -33.14647 1.00000 -33.14647 1.00000
+ 177 -33.14639 1.00000 -33.14639 1.00000
+ 178 -33.01082 1.00000 -33.01082 1.00000
+ 179 -33.01071 1.00000 -33.01071 1.00000
+ 180 -33.00555 1.00000 -33.00555 1.00000
+ 181 -33.00511 1.00000 -33.00511 1.00000
+ 182 -33.00436 1.00000 -33.00436 1.00000
+ 183 -33.00316 1.00000 -33.00316 1.00000
+ 184 -32.98941 1.00000 -32.98941 1.00000
+ 185 -32.98805 1.00000 -32.98805 1.00000
+ 186 -32.97283 1.00000 -32.97283 1.00000
+ 187 -32.97102 1.00000 -32.97102 1.00000
+ 188 -32.97069 1.00000 -32.97069 1.00000
+ 189 -32.97018 1.00000 -32.97018 1.00000
+ 190 -32.96717 1.00000 -32.96717 1.00000
+ 191 -32.96677 1.00000 -32.96677 1.00000
+ 192 -32.96649 1.00000 -32.96649 1.00000
+ 193 -32.96557 1.00000 -32.96557 1.00000
+ 194 -32.95653 1.00000 -32.95653 1.00000
+ 195 -32.95637 1.00000 -32.95637 1.00000
+ 196 -14.38358 1.00000 -14.38358 1.00000
+ 197 -13.98795 1.00000 -13.98795 1.00000
+ 198 -13.95276 1.00000 -13.95276 1.00000
+ 199 -13.94738 1.00000 -13.94738 1.00000
+ 200 -13.89455 1.00000 -13.89455 1.00000
+ 201 -13.84430 1.00000 -13.84430 1.00000
+ 202 -13.80322 1.00000 -13.80322 1.00000
+ 203 -13.79655 1.00000 -13.79655 1.00000
+ 204 -13.75367 1.00000 -13.75367 1.00000
+ 205 -13.71834 1.00000 -13.71834 1.00000
+ 206 -13.71745 1.00000 -13.71745 1.00000
+ 207 -13.68975 1.00000 -13.68975 1.00000
+ 208 -13.66499 1.00000 -13.66499 1.00000
+ 209 -13.64265 1.00000 -13.64265 1.00000
+ 210 -13.58694 1.00000 -13.58694 1.00000
+ 211 -13.54899 1.00000 -13.54899 1.00000
+ 212 -13.52108 1.00000 -13.52108 1.00000
+ 213 -13.48877 1.00000 -13.48877 1.00000
+ 214 -13.41755 1.00000 -13.41755 1.00000
+ 215 -13.41474 1.00000 -13.41474 1.00000
+ 216 -13.39582 1.00000 -13.39582 1.00000
+ 217 -13.36837 1.00000 -13.36837 1.00000
+ 218 -13.35659 1.00000 -13.35659 1.00000
+ 219 -13.35638 1.00000 -13.35638 1.00000
+ 220 -13.33811 1.00000 -13.33811 1.00000
+ 221 -13.30864 1.00000 -13.30864 1.00000
+ 222 -13.28320 1.00000 -13.28320 1.00000
+ 223 -13.27447 1.00000 -13.27447 1.00000
+ 224 -13.26016 1.00000 -13.26016 1.00000
+ 225 -13.20714 1.00000 -13.20714 1.00000
+ 226 -13.17031 1.00000 -13.17031 1.00000
+ 227 -13.14956 1.00000 -13.14956 1.00000
+ 228 -13.13908 1.00000 -13.13908 1.00000
+ 229 -13.10909 1.00000 -13.10909 1.00000
+ 230 -13.10687 1.00000 -13.10687 1.00000
+ 231 -13.08886 1.00000 -13.08886 1.00000
+ 232 -13.06796 1.00000 -13.06796 1.00000
+ 233 -13.05404 1.00000 -13.05404 1.00000
+ 234 -13.03912 1.00000 -13.03912 1.00000
+ 235 -13.03096 1.00000 -13.03096 1.00000
+ 236 -13.02130 1.00000 -13.02130 1.00000
+ 237 -13.01507 1.00000 -13.01507 1.00000
+ 238 -13.00548 1.00000 -13.00548 1.00000
+ 239 -12.94594 1.00000 -12.94594 1.00000
+ 240 -12.90707 1.00000 -12.90707 1.00000
+ 241 -12.88908 1.00000 -12.88908 1.00000
+ 242 -12.84091 1.00000 -12.84091 1.00000
+ 243 0.47696 1.00000 0.47696 1.00000
+ 244 0.49316 1.00000 0.49316 1.00000
+ 245 0.49335 1.00000 0.49335 1.00000
+ 246 0.51387 1.00000 0.51387 1.00000
+ 247 0.59585 1.00000 0.59585 1.00000
+ 248 0.99494 1.00000 0.99494 1.00000
+ 249 0.99887 1.00000 0.99887 1.00000
+ 250 1.00289 1.00000 1.00289 1.00000
+ 251 1.22145 1.00000 1.22145 1.00000
+ 252 1.23346 1.00000 1.23346 1.00000
+ 253 1.42323 1.00000 1.42323 1.00000
+ 254 1.42790 1.00000 1.42790 1.00000
+ 255 1.44767 1.00000 1.44767 1.00000
+ 256 1.50946 1.00000 1.50946 1.00000
+ 257 1.52152 1.00000 1.52152 1.00000
+ 258 1.54148 1.00000 1.54148 1.00000
+ 259 1.60798 1.00000 1.60798 1.00000
+ 260 1.62568 1.00000 1.62568 1.00000
+ 261 1.62745 1.00000 1.62745 1.00000
+ 262 1.64980 1.00000 1.64980 1.00000
+ 263 1.68376 1.00000 1.68376 1.00000
+ 264 1.69292 1.00000 1.69292 1.00000
+ 265 1.69474 1.00000 1.69474 1.00000
+ 266 1.69933 1.00000 1.69933 1.00000
+ 267 1.74797 1.00000 1.74797 1.00000
+ 268 1.76913 1.00000 1.76913 1.00000
+ 269 1.77432 1.00000 1.77432 1.00000
+ 270 1.79237 1.00000 1.79237 1.00000
+ 271 1.81235 1.00000 1.81235 1.00000
+ 272 1.86645 1.00000 1.86645 1.00000
+ 273 1.91175 1.00000 1.91175 1.00000
+ 274 1.91667 1.00000 1.91667 1.00000
+ 275 1.94967 1.00000 1.94967 1.00000
+ 276 2.04567 1.00000 2.04567 1.00000
+ 277 2.09449 1.00000 2.09449 1.00000
+ 278 2.09640 1.00000 2.09640 1.00000
+ 279 2.21233 1.00000 2.21233 1.00000
+ 280 2.21343 1.00000 2.21343 1.00000
+ 281 2.24984 1.00000 2.24984 1.00000
+ 282 2.28120 1.00000 2.28120 1.00000
+ 283 2.32509 1.00000 2.32509 1.00000
+ 284 2.38886 1.00000 2.38886 1.00000
+ 285 2.43993 1.00000 2.43993 1.00000
+ 286 2.51309 1.00000 2.51309 1.00000
+ 287 2.53773 1.00000 2.53773 1.00000
+ 288 2.54458 1.00000 2.54458 1.00000
+ 289 2.60477 1.00000 2.60477 1.00000
+ 290 2.64686 1.00000 2.64686 1.00000
+ 291 2.66164 1.00000 2.66164 1.00000
+ 292 2.70317 1.00000 2.70317 1.00000
+ 293 2.72295 1.00000 2.72295 1.00000
+ 294 2.76243 1.00000 2.76243 1.00000
+ 295 2.81133 1.00000 2.81133 1.00000
+ 296 2.87234 1.00000 2.87234 1.00000
+ 297 2.91232 1.00000 2.91232 1.00000
+ 298 2.94177 1.00000 2.94177 1.00000
+ 299 2.99052 1.00000 2.99052 1.00000
+ 300 3.06531 1.00000 3.06531 1.00000
+ 301 3.06691 1.00000 3.06691 1.00000
+ 302 3.16152 1.00000 3.16152 1.00000
+ 303 3.25350 1.00000 3.25350 1.00000
+ 304 3.29759 1.00000 3.29759 1.00000
+ 305 3.39050 1.00000 3.39050 1.00000
+ 306 3.40840 1.00000 3.40840 1.00000
+ 307 3.45281 1.00000 3.45281 1.00000
+ 308 3.45310 1.00000 3.45310 1.00000
+ 309 3.45379 1.00000 3.45379 1.00000
+ 310 3.60847 1.00000 3.60847 1.00000
+ 311 3.63882 1.00000 3.63882 1.00000
+ 312 3.66403 1.00000 3.66403 1.00000
+ 313 3.77706 1.00000 3.77706 1.00000
+ 314 3.98459 1.00000 3.98459 1.00000
+ 315 4.02800 1.00000 4.02800 1.00000
+ 316 4.06012 1.00000 4.06012 1.00000
+ 317 4.07501 1.00000 4.07501 1.00000
+ 318 4.10597 1.00000 4.10597 1.00000
+ 319 4.11676 1.00000 4.11676 1.00000
+ 320 4.12283 1.00000 4.12283 1.00000
+ 321 4.13037 1.00000 4.13037 1.00000
+ 322 4.13928 1.00000 4.13928 1.00000
+ 323 4.16972 1.00000 4.16972 1.00000
+ 324 4.19691 1.00000 4.19691 1.00000
+ 325 4.24962 1.00000 4.24962 1.00000
+ 326 4.25344 1.00000 4.25344 1.00000
+ 327 4.28493 1.00000 4.28493 1.00000
+ 328 4.35069 1.00000 4.35069 1.00000
+ 329 4.35858 1.00000 4.35858 1.00000
+ 330 4.38922 1.00000 4.38922 1.00000
+ 331 4.38968 1.00000 4.38968 1.00000
+ 332 4.41277 1.00000 4.41277 1.00000
+ 333 4.41978 1.00000 4.41978 1.00000
+ 334 4.42252 1.00000 4.42252 1.00000
+ 335 4.42500 1.00000 4.42500 1.00000
+ 336 4.47199 1.00000 4.47199 1.00000
+ 337 4.47385 1.00000 4.47385 1.00000
+ 338 4.48058 1.00000 4.48058 1.00000
+ 339 4.50977 1.00000 4.50977 1.00000
+ 340 4.51495 1.00000 4.51495 1.00000
+ 341 4.53969 1.00000 4.53969 1.00000
+ 342 4.56457 1.00000 4.56457 1.00000
+ 343 4.56574 1.00000 4.56574 1.00000
+ 344 4.57736 1.00000 4.57736 1.00000
+ 345 4.58903 1.00000 4.58903 1.00000
+ 346 4.59304 1.00000 4.59304 1.00000
+ 347 4.60526 1.00000 4.60526 1.00000
+ 348 4.62471 1.00000 4.62471 1.00000
+ 349 4.66873 1.00000 4.66873 1.00000
+ 350 4.70037 1.00000 4.70037 1.00000
+ 351 4.70827 1.00000 4.70827 1.00000
+ 352 4.73006 1.00000 4.73006 1.00000
+ 353 4.74296 1.00000 4.74296 1.00000
+ 354 4.76274 1.00000 4.76274 1.00000
+ 355 4.80510 1.00000 4.80510 1.00000
+ 356 4.82095 1.00000 4.82095 1.00000
+ 357 4.82180 1.00000 4.82180 1.00000
+ 358 4.85419 1.00000 4.85419 1.00000
+ 359 4.85439 1.00000 4.85439 1.00000
+ 360 4.87366 1.00000 4.87366 1.00000
+ 361 4.88609 1.00000 4.88609 1.00000
+ 362 4.92412 1.00000 4.92412 1.00000
+ 363 4.97234 1.00000 4.97234 1.00000
+ 364 4.97535 1.00000 4.97535 1.00000
+ 365 4.99534 1.00000 4.99534 1.00000
+ 366 5.00530 1.00000 5.00530 1.00000
+ 367 5.01470 1.00000 5.01470 1.00000
+ 368 5.02870 1.00000 5.02870 1.00000
+ 369 5.07728 1.00000 5.07728 1.00000
+ 370 5.11265 1.00000 5.11265 1.00000
+ 371 5.15638 1.00000 5.15638 1.00000
+ 372 5.17649 1.00000 5.17649 1.00000
+ 373 5.22951 0.99999 5.22951 0.99999
+ 374 5.25467 0.99999 5.25467 0.99999
+ 375 5.26707 0.99999 5.26707 0.99999
+ 376 5.29969 0.99998 5.29969 0.99998
+ 377 5.32652 0.99998 5.32652 0.99998
+ 378 5.34136 0.99998 5.34136 0.99998
+ 379 5.39495 0.99996 5.39495 0.99996
+ 380 5.46857 0.99991 5.46857 0.99991
+ 381 5.51149 0.99986 5.51149 0.99986
+ 382 5.52672 0.99984 5.52672 0.99984
+ 383 5.56266 0.99977 5.56266 0.99977
+ 384 7.11988 0.00076 7.11988 0.00076
+ 385 9.50374 0.00000 9.50374 0.00000
+ 386 10.76415 0.00000 10.76415 0.00000
+ 387 10.86711 0.00000 10.86711 0.00000
+ 388 10.87862 0.00000 10.87862 0.00000
+ 389 11.64985 0.00000 11.64985 0.00000
+ 390 12.12714 0.00000 12.12714 0.00000
+ 391 12.23241 0.00000 12.23241 0.00000
+ 392 12.29777 0.00000 12.29777 0.00000
+ 393 12.39187 0.00000 12.39187 0.00000
+ 394 12.56950 0.00000 12.56950 0.00000
+ 395 12.58104 0.00000 12.58104 0.00000
+ 396 12.60773 0.00000 12.60773 0.00000
+ 397 12.65510 0.00000 12.65510 0.00000
+ 398 12.82452 0.00000 12.82452 0.00000
+ 399 12.83562 0.00000 12.83562 0.00000
+ 400 12.93002 0.00000 12.93002 0.00000
+ 401 13.19720 0.00000 13.19720 0.00000
+ 402 13.29594 0.00000 13.29594 0.00000
+ 403 13.47670 0.00000 13.47670 0.00000
+ 404 13.56304 0.00000 13.56304 0.00000
+ 405 13.70998 0.00000 13.70998 0.00000
+ 406 13.83428 0.00000 13.83428 0.00000
+ 407 13.85488 0.00000 13.85488 0.00000
+ 408 13.95939 0.00000 13.95939 0.00000
+ 409 13.96460 0.00000 13.96460 0.00000
+ 410 13.97057 0.00000 13.97057 0.00000
+ 411 14.11144 0.00000 14.11144 0.00000
+ 412 14.20430 0.00000 14.20430 0.00000
+ 413 14.43572 0.00000 14.43572 0.00000
+ 414 14.43626 0.00000 14.43626 0.00000
+ 415 14.44229 0.00000 14.44229 0.00000
+ 416 14.59909 0.00000 14.59909 0.00000
+ 417 14.69894 0.00000 14.69894 0.00000
+ 418 14.84815 0.00000 14.84815 0.00000
+ 419 14.91613 0.00000 14.91613 0.00000
+ 420 14.96698 0.00000 14.96698 0.00000
+ 421 15.00710 0.00000 15.00710 0.00000
+ 422 15.02040 0.00000 15.02040 0.00000
+ 423 15.08932 0.00000 15.08932 0.00000
+ 424 15.09733 0.00000 15.09733 0.00000
+ 425 15.28468 0.00000 15.28468 0.00000
+ 426 15.35842 0.00000 15.35842 0.00000
+ 427 15.42284 0.00000 15.42284 0.00000
+ 428 15.46230 0.00000 15.46230 0.00000
+ 429 15.49050 0.00000 15.49050 0.00000
+ 430 15.49068 0.00000 15.49068 0.00000
+ 431 15.60421 0.00000 15.60421 0.00000
+ 432 15.65496 0.00000 15.65496 0.00000
+ 433 15.73368 0.00000 15.73368 0.00000
+ 434 15.91946 0.00000 15.91946 0.00000
+ 435 15.96150 0.00000 15.96150 0.00000
+ 436 15.96970 0.00000 15.96970 0.00000
+ 437 16.00588 0.00000 16.00588 0.00000
+ 438 16.18772 0.00000 16.18772 0.00000
+ 439 16.22470 0.00000 16.22470 0.00000
+ 440 16.23065 0.00000 16.23065 0.00000
+ 441 16.24190 0.00000 16.24190 0.00000
+ 442 16.32353 0.00000 16.32353 0.00000
+ 443 16.36730 0.00000 16.36730 0.00000
+ 444 16.39149 0.00000 16.39149 0.00000
+ 445 16.47287 0.00000 16.47287 0.00000
+ 446 16.49381 0.00000 16.49381 0.00000
+ 447 16.51257 0.00000 16.51257 0.00000
+ 448 16.55637 0.00000 16.55637 0.00000
+ 449 16.55727 0.00000 16.55727 0.00000
+ 450 16.65413 0.00000 16.65413 0.00000
+ 451 16.67236 0.00000 16.67236 0.00000
+ 452 16.80280 0.00000 16.80280 0.00000
+ 453 16.81034 0.00000 16.81034 0.00000
+ 454 16.83554 0.00000 16.83554 0.00000
+ 455 16.94527 0.00000 16.94527 0.00000
+ 456 16.99750 0.00000 16.99750 0.00000
+ 457 17.05339 0.00000 17.05339 0.00000
+ 458 17.11335 0.00000 17.11335 0.00000
+ 459 17.16277 0.00000 17.16277 0.00000
+ 460 17.21939 0.00000 17.21939 0.00000
+ 461 17.28598 0.00000 17.28598 0.00000
+ 462 17.35696 0.00000 17.35696 0.00000
+ 463 17.51250 0.00000 17.51250 0.00000
+ 464 17.59681 0.00000 17.59682 0.00000
+
+Fermi level: 6.40208
+
+Gap: 1.557 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.08711 0.03021 -0.04823
+ 1 Mg 0.00576 -0.00863 -0.00222
+ 2 Mg -0.06654 0.06128 -0.09977
+ 3 Mg 0.06399 0.03852 -0.11269
+ 4 Mg -0.00576 0.00863 0.00222
+ 5 Mg 0.09774 0.05955 -0.09377
+ 6 Mg -0.08711 -0.03021 0.04823
+ 7 Mg 0.04724 -0.03958 0.05987
+ 8 Mg 0.14162 -0.01909 -0.03836
+ 9 Mg -0.06399 -0.03852 0.11269
+ 10 Mg -0.08428 -0.03605 0.11682
+ 11 Mg 0.06654 -0.06128 0.09977
+ 12 Mg -0.02042 -0.02854 0.05309
+ 13 Mg -0.14802 -0.00322 0.01142
+ 14 Mg 0.06166 -0.11538 0.07637
+ 15 Mg 0.12573 -0.09408 -0.00030
+ 16 Mg -0.03599 0.04148 -0.06608
+ 17 Mg 0.09115 -0.00008 -0.05018
+ 18 Mg 0.00113 0.05520 0.01894
+ 19 Mg 0.03926 0.12196 -0.09078
+ 20 Mg 0.04039 0.01587 0.07801
+ 21 Mg -0.09507 0.07805 0.21256
+ 22 Mg -0.06141 0.01471 -0.00792
+ 23 Mg 0.06488 -0.06156 0.10068
+ 24 Mg 0.11497 -0.19333 0.14907
+ 25 Mg -0.20377 -0.12856 -0.04759
+ 26 Mg 0.00253 0.01003 -0.00235
+ 27 Mg -0.03926 -0.12196 0.09078
+ 28 Mg -0.00113 -0.05520 -0.01894
+ 29 Mg 0.03599 -0.04148 0.06608
+ 30 Mg -0.12573 0.09408 0.00030
+ 31 Mg -0.06166 0.11538 -0.07637
+ 32 Mg 0.13508 -0.00487 0.00279
+ 33 Mg 0.20377 0.12856 0.04759
+ 34 Mg -0.11497 0.19333 -0.14907
+ 35 Mg 0.06141 -0.01471 0.00792
+ 36 Mg 0.09507 -0.07805 -0.21256
+ 37 Mg -0.04039 -0.01587 -0.07801
+ 38 Mg -0.14162 0.01909 0.03836
+ 39 Mg -0.04724 0.03958 -0.05987
+ 40 Mg -0.00253 -0.01003 0.00235
+ 41 Mg -0.09774 -0.05955 0.09377
+ 42 Mg 0.14802 0.00322 -0.01142
+ 43 Mg 0.02042 0.02854 -0.05309
+ 44 Mg -0.13508 0.00487 -0.00279
+ 45 Mg 0.08428 0.03605 -0.11682
+ 46 Mg -0.09115 0.00008 0.05018
+ 47 Mg -0.06488 0.06156 -0.10068
+ 48 Mg -0.00000 -0.00000 -0.00000
+ 49 O -0.01666 -0.15687 -0.02318
+ 50 O -0.17824 -0.22514 -0.08486
+ 51 O -0.01188 0.01005 0.01419
+ 52 O -0.19223 0.00673 0.00297
+ 53 O 0.22482 0.03800 -0.12411
+ 54 O -0.00000 0.00000 0.00000
+ 55 O 0.00578 0.03418 0.00042
+ 56 O 0.19223 -0.00673 -0.00297
+ 57 O -0.10734 -0.07998 0.11213
+ 58 O 0.05293 0.00895 -0.02922
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O 0.01120 -0.03131 -0.00980
+ 61 O 0.17824 0.22514 0.08486
+ 62 O -0.16680 0.03364 0.03922
+ 63 O 0.00000 0.00000 0.00000
+ 64 O 0.01666 0.15687 0.02318
+ 65 O -0.05409 -0.00914 0.02986
+ 66 O -0.01120 0.03131 0.00980
+ 67 O 0.10253 -0.20926 0.12165
+ 68 O -0.07447 0.01054 -0.12028
+ 69 O 0.01188 -0.01005 -0.01419
+ 70 O 0.00090 0.00015 -0.00050
+ 71 O -0.00578 -0.03418 -0.00042
+ 72 O -0.01392 -0.06402 -0.04482
+ 73 O 0.06504 -0.01213 0.12548
+ 74 O -0.22482 -0.03800 0.12411
+ 75 O -0.02891 0.14916 0.04833
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.09686 -0.05559 0.15663
+ 78 O -0.06504 0.01213 -0.12548
+ 79 O 0.01392 0.06402 0.04482
+ 80 O -0.05293 -0.00895 0.02922
+ 81 O -0.01514 -0.01461 0.00073
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.07593 0.18218 0.22518
+ 84 O 0.07447 -0.01054 0.12028
+ 85 O -0.10253 0.20926 -0.12165
+ 86 O 0.00000 0.00000 0.00000
+ 87 O 0.05409 0.00914 -0.02986
+ 88 O 0.07593 -0.18218 -0.22518
+ 89 O 0.16680 -0.03364 -0.03922
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O -0.00090 -0.00015 0.00050
+ 92 O 0.09686 0.05559 -0.15663
+ 93 O 0.10734 0.07998 -0.11213
+ 94 O 0.02891 -0.14916 -0.04833
+ 95 O 0.01514 0.01461 -0.00073
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ OOMO O OOMMO
+ OMgMg MOMg O
+ O Mg MOMgg MgO Mg
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.278388 0.128044 7.788474 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.574807 -2.169330 7.114356 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.174542 5.258084 7.796198 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.417992 2.897797 7.072580 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856082 0.135707 7.829662 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.686644 0.562275 6.341809 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.559663 -2.161667 7.155543 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.017942 -1.724755 5.731181 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.514825 -1.272452 4.279855 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.019458 5.236696 7.871438 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.603075 5.672078 6.445641 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.737091 2.876409 7.147820 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.843915 3.350038 5.669945 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.830176 3.757961 4.267142 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469830 0.522091 6.445184 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.875364 0.975363 4.998061 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.754694 1.425125 3.549640 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.193604 -1.716450 5.701470 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581548 -1.328831 4.269403 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.016356 -0.830164 2.829953 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.565754 5.674614 6.385152 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.156749 6.240467 5.310861 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.549003 6.535088 3.556529 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.321109 3.313187 5.721306 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.879997 3.479776 4.470927 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.175212 3.993024 2.777857 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.021127 1.008759 4.978286 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.453806 1.411199 3.574626 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855903 1.909866 2.135176 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.192145 -0.844089 2.854939 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.562086 -0.394328 1.406518 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.032380 0.058945 -0.040605 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.200154 6.118972 4.989938 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.893938 6.756127 3.626722 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.161271 7.269375 1.933652 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.267728 4.214064 2.848050 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.875474 4.508684 1.093718 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.847029 5.074537 0.019427 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.952276 1.853488 2.124724 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.455393 2.305790 0.673398 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.728675 -0.427724 1.426293 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.124094 0.018761 0.062770 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.200901 6.991190 2.137437 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.562641 7.399113 0.734634 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.830923 4.630180 1.414641 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.321800 5.077073 -0.041062 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.556199 2.297485 0.703109 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.709968 7.435964 0.683272 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304305 -0.190914 4.618052 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.480611 7.787427 3.935770 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.278803 4.966793 4.544173 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.103918 2.616455 3.928141 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.818669 -0.138380 4.603064 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.750729 7.556299 3.865240 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.927159 8.132696 2.476438 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.279150 8.544178 1.105829 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.544651 4.968223 4.529431 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.058510 2.785328 3.870307 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.550466 2.961724 2.468809 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.108932 3.501331 1.064863 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.866854 0.771949 1.786527 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.864845 1.160371 0.361361 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660216 7.963823 2.534272 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.950707 8.740641 0.954132 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.686514 6.392798 8.151943 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.560077 5.782358 1.860406 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015679 6.246152 0.355732 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.469454 3.192852 2.539339 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.051223 3.599651 1.194950 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.588579 1.302247 8.227305 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.256119 0.719415 1.801515 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.717087 1.208715 0.360056 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.474908 6.374426 8.218925 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.286323 6.832246 6.716712 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.667503 7.149500 5.209629 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.263376 5.780928 1.875148 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.854506 6.190497 0.527430 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.481799 1.265962 8.007146 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.188387 1.741694 6.792075 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.669432 2.008510 5.450447 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.427395 -0.579335 6.043218 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.955651 6.868531 6.936872 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.390206 7.247820 5.339716 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296954 4.502999 6.048847 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.037458 1.760067 6.725093 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.560425 2.204973 5.298750 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.720363 -0.627680 6.044523 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.864220 4.558654 5.877149 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:13:38 46.049538 -2.99 +0.0000
+iter: 2 19:13:43 46.048353 -4.03 -3.33 +0.0000
+iter: 3 19:13:47 46.048790c -5.11 -3.34 -0.0000
+iter: 4 19:13:52 46.050199c -5.05 -3.39 -0.0000
+iter: 5 19:13:56 46.050296c -5.85 -3.82 -0.0000
+iter: 6 19:14:01 46.050325c -6.09 -4.07c -0.0000
+iter: 7 19:14:05 46.050341c -6.81 -4.38c -0.0000
+iter: 8 19:14:10 46.050359c -7.09 -4.41c -0.0000
+iter: 9 19:14:15 46.050353c -7.39 -4.84c -0.0000
+iter: 10 19:14:19 46.050356c -7.79c -4.86c -0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (0.893706, -8.555285, -1.000632) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1309.516623
+Potential: +1819.342369
+External: +0.000000
+XC: -472.915851
+Entropy (-ST): -0.002179
+Local: +9.141551
+SIC: +0.000000
+--------------------------
+Free energy: +46.049266
+Extrapolated: +46.050356
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.33910 1.00000 -71.33910 1.00000
+ 1 -67.01375 1.00000 -67.01375 1.00000
+ 2 -67.01372 1.00000 -67.01372 1.00000
+ 3 -66.96430 1.00000 -66.96430 1.00000
+ 4 -66.96373 1.00000 -66.96373 1.00000
+ 5 -66.96360 1.00000 -66.96360 1.00000
+ 6 -66.96300 1.00000 -66.96300 1.00000
+ 7 -66.80856 1.00000 -66.80856 1.00000
+ 8 -66.80748 1.00000 -66.80748 1.00000
+ 9 -66.80677 1.00000 -66.80677 1.00000
+ 10 -66.80614 1.00000 -66.80614 1.00000
+ 11 -66.77592 1.00000 -66.77592 1.00000
+ 12 -66.77499 1.00000 -66.77499 1.00000
+ 13 -66.77464 1.00000 -66.77464 1.00000
+ 14 -66.77437 1.00000 -66.77437 1.00000
+ 15 -66.76042 1.00000 -66.76042 1.00000
+ 16 -66.76027 1.00000 -66.76027 1.00000
+ 17 -66.75971 1.00000 -66.75971 1.00000
+ 18 -66.75970 1.00000 -66.75970 1.00000
+ 19 -66.73230 1.00000 -66.73230 1.00000
+ 20 -66.73111 1.00000 -66.73111 1.00000
+ 21 -66.73049 1.00000 -66.73049 1.00000
+ 22 -66.72983 1.00000 -66.72983 1.00000
+ 23 -66.68761 1.00000 -66.68761 1.00000
+ 24 -66.68674 1.00000 -66.68674 1.00000
+ 25 -66.68632 1.00000 -66.68632 1.00000
+ 26 -66.68613 1.00000 -66.68613 1.00000
+ 27 -66.68596 1.00000 -66.68596 1.00000
+ 28 -66.68587 1.00000 -66.68587 1.00000
+ 29 -66.68420 1.00000 -66.68420 1.00000
+ 30 -66.68411 1.00000 -66.68411 1.00000
+ 31 -66.52203 1.00000 -66.52203 1.00000
+ 32 -66.52152 1.00000 -66.52152 1.00000
+ 33 -66.52110 1.00000 -66.52110 1.00000
+ 34 -66.52103 1.00000 -66.52103 1.00000
+ 35 -66.51675 1.00000 -66.51675 1.00000
+ 36 -66.51654 1.00000 -66.51654 1.00000
+ 37 -66.48314 1.00000 -66.48314 1.00000
+ 38 -66.48286 1.00000 -66.48286 1.00000
+ 39 -66.44023 1.00000 -66.44023 1.00000
+ 40 -66.43982 1.00000 -66.43982 1.00000
+ 41 -66.43931 1.00000 -66.43931 1.00000
+ 42 -66.43929 1.00000 -66.43929 1.00000
+ 43 -66.30019 1.00000 -66.30019 1.00000
+ 44 -66.30017 1.00000 -66.30017 1.00000
+ 45 -66.27479 1.00000 -66.27479 1.00000
+ 46 -66.27408 1.00000 -66.27408 1.00000
+ 47 -66.27202 1.00000 -66.27202 1.00000
+ 48 -66.27173 1.00000 -66.27173 1.00000
+ 49 -38.06654 1.00000 -38.06654 1.00000
+ 50 -38.06338 1.00000 -38.06338 1.00000
+ 51 -38.06266 1.00000 -38.06266 1.00000
+ 52 -33.83084 1.00000 -33.83084 1.00000
+ 53 -33.82919 1.00000 -33.82919 1.00000
+ 54 -33.78137 1.00000 -33.78137 1.00000
+ 55 -33.77900 1.00000 -33.77900 1.00000
+ 56 -33.77829 1.00000 -33.77829 1.00000
+ 57 -33.77824 1.00000 -33.77824 1.00000
+ 58 -33.72438 1.00000 -33.72438 1.00000
+ 59 -33.72418 1.00000 -33.72418 1.00000
+ 60 -33.72233 1.00000 -33.72233 1.00000
+ 61 -33.72137 1.00000 -33.72137 1.00000
+ 62 -33.67826 1.00000 -33.67826 1.00000
+ 63 -33.67483 1.00000 -33.67483 1.00000
+ 64 -33.67452 1.00000 -33.67452 1.00000
+ 65 -33.67433 1.00000 -33.67433 1.00000
+ 66 -33.67410 1.00000 -33.67410 1.00000
+ 67 -33.67359 1.00000 -33.67359 1.00000
+ 68 -33.67319 1.00000 -33.67319 1.00000
+ 69 -33.66916 1.00000 -33.66916 1.00000
+ 70 -33.57776 1.00000 -33.57776 1.00000
+ 71 -33.57215 1.00000 -33.57215 1.00000
+ 72 -33.56848 1.00000 -33.56848 1.00000
+ 73 -33.56697 1.00000 -33.56697 1.00000
+ 74 -33.55556 1.00000 -33.55556 1.00000
+ 75 -33.55379 1.00000 -33.55379 1.00000
+ 76 -33.54959 1.00000 -33.54959 1.00000
+ 77 -33.54869 1.00000 -33.54869 1.00000
+ 78 -33.54320 1.00000 -33.54320 1.00000
+ 79 -33.54205 1.00000 -33.54205 1.00000
+ 80 -33.53343 1.00000 -33.53343 1.00000
+ 81 -33.52955 1.00000 -33.52955 1.00000
+ 82 -33.52952 1.00000 -33.52952 1.00000
+ 83 -33.52869 1.00000 -33.52869 1.00000
+ 84 -33.52558 1.00000 -33.52558 1.00000
+ 85 -33.52530 1.00000 -33.52530 1.00000
+ 86 -33.52162 1.00000 -33.52162 1.00000
+ 87 -33.51682 1.00000 -33.51682 1.00000
+ 88 -33.51534 1.00000 -33.51534 1.00000
+ 89 -33.51356 1.00000 -33.51356 1.00000
+ 90 -33.50935 1.00000 -33.50935 1.00000
+ 91 -33.50715 1.00000 -33.50715 1.00000
+ 92 -33.50353 1.00000 -33.50353 1.00000
+ 93 -33.50269 1.00000 -33.50269 1.00000
+ 94 -33.50040 1.00000 -33.50040 1.00000
+ 95 -33.49968 1.00000 -33.49968 1.00000
+ 96 -33.49941 1.00000 -33.49941 1.00000
+ 97 -33.49732 1.00000 -33.49732 1.00000
+ 98 -33.49719 1.00000 -33.49719 1.00000
+ 99 -33.49603 1.00000 -33.49603 1.00000
+ 100 -33.49311 1.00000 -33.49311 1.00000
+ 101 -33.49268 1.00000 -33.49268 1.00000
+ 102 -33.48578 1.00000 -33.48578 1.00000
+ 103 -33.48307 1.00000 -33.48307 1.00000
+ 104 -33.48265 1.00000 -33.48265 1.00000
+ 105 -33.47965 1.00000 -33.47965 1.00000
+ 106 -33.47785 1.00000 -33.47785 1.00000
+ 107 -33.47612 1.00000 -33.47612 1.00000
+ 108 -33.47330 1.00000 -33.47330 1.00000
+ 109 -33.47236 1.00000 -33.47236 1.00000
+ 110 -33.46932 1.00000 -33.46932 1.00000
+ 111 -33.46930 1.00000 -33.46930 1.00000
+ 112 -33.46923 1.00000 -33.46923 1.00000
+ 113 -33.46534 1.00000 -33.46534 1.00000
+ 114 -33.46316 1.00000 -33.46316 1.00000
+ 115 -33.46107 1.00000 -33.46107 1.00000
+ 116 -33.45526 1.00000 -33.45526 1.00000
+ 117 -33.44944 1.00000 -33.44944 1.00000
+ 118 -33.44938 1.00000 -33.44938 1.00000
+ 119 -33.44905 1.00000 -33.44905 1.00000
+ 120 -33.44764 1.00000 -33.44764 1.00000
+ 121 -33.44469 1.00000 -33.44469 1.00000
+ 122 -33.43846 1.00000 -33.43846 1.00000
+ 123 -33.43616 1.00000 -33.43616 1.00000
+ 124 -33.43266 1.00000 -33.43266 1.00000
+ 125 -33.43173 1.00000 -33.43173 1.00000
+ 126 -33.43135 1.00000 -33.43135 1.00000
+ 127 -33.43001 1.00000 -33.43001 1.00000
+ 128 -33.42145 1.00000 -33.42145 1.00000
+ 129 -33.42134 1.00000 -33.42134 1.00000
+ 130 -33.41864 1.00000 -33.41864 1.00000
+ 131 -33.41687 1.00000 -33.41687 1.00000
+ 132 -33.40882 1.00000 -33.40882 1.00000
+ 133 -33.40714 1.00000 -33.40714 1.00000
+ 134 -33.40548 1.00000 -33.40548 1.00000
+ 135 -33.40494 1.00000 -33.40494 1.00000
+ 136 -33.40418 1.00000 -33.40418 1.00000
+ 137 -33.40366 1.00000 -33.40366 1.00000
+ 138 -33.39414 1.00000 -33.39414 1.00000
+ 139 -33.39220 1.00000 -33.39220 1.00000
+ 140 -33.39162 1.00000 -33.39162 1.00000
+ 141 -33.38998 1.00000 -33.38998 1.00000
+ 142 -33.26958 1.00000 -33.26958 1.00000
+ 143 -33.26903 1.00000 -33.26903 1.00000
+ 144 -33.26874 1.00000 -33.26874 1.00000
+ 145 -33.26859 1.00000 -33.26859 1.00000
+ 146 -33.26486 1.00000 -33.26486 1.00000
+ 147 -33.26479 1.00000 -33.26479 1.00000
+ 148 -33.26388 1.00000 -33.26388 1.00000
+ 149 -33.26354 1.00000 -33.26354 1.00000
+ 150 -33.26290 1.00000 -33.26290 1.00000
+ 151 -33.26253 1.00000 -33.26253 1.00000
+ 152 -33.25806 1.00000 -33.25806 1.00000
+ 153 -33.25793 1.00000 -33.25793 1.00000
+ 154 -33.24176 1.00000 -33.24176 1.00000
+ 155 -33.24147 1.00000 -33.24147 1.00000
+ 156 -33.24142 1.00000 -33.24142 1.00000
+ 157 -33.24098 1.00000 -33.24098 1.00000
+ 158 -33.23733 1.00000 -33.23733 1.00000
+ 159 -33.23692 1.00000 -33.23692 1.00000
+ 160 -33.23068 1.00000 -33.23068 1.00000
+ 161 -33.23029 1.00000 -33.23029 1.00000
+ 162 -33.22547 1.00000 -33.22547 1.00000
+ 163 -33.22538 1.00000 -33.22538 1.00000
+ 164 -33.20305 1.00000 -33.20305 1.00000
+ 165 -33.20257 1.00000 -33.20257 1.00000
+ 166 -33.18288 1.00000 -33.18288 1.00000
+ 167 -33.18217 1.00000 -33.18217 1.00000
+ 168 -33.18115 1.00000 -33.18115 1.00000
+ 169 -33.18063 1.00000 -33.18063 1.00000
+ 170 -33.17665 1.00000 -33.17665 1.00000
+ 171 -33.17539 1.00000 -33.17539 1.00000
+ 172 -33.17445 1.00000 -33.17445 1.00000
+ 173 -33.17409 1.00000 -33.17409 1.00000
+ 174 -33.17383 1.00000 -33.17383 1.00000
+ 175 -33.17322 1.00000 -33.17322 1.00000
+ 176 -33.17316 1.00000 -33.17316 1.00000
+ 177 -33.17310 1.00000 -33.17310 1.00000
+ 178 -33.04300 1.00000 -33.04300 1.00000
+ 179 -33.04283 1.00000 -33.04283 1.00000
+ 180 -33.03656 1.00000 -33.03656 1.00000
+ 181 -33.03612 1.00000 -33.03612 1.00000
+ 182 -33.03411 1.00000 -33.03411 1.00000
+ 183 -33.03258 1.00000 -33.03258 1.00000
+ 184 -33.03082 1.00000 -33.03082 1.00000
+ 185 -33.02934 1.00000 -33.02934 1.00000
+ 186 -33.01311 1.00000 -33.01311 1.00000
+ 187 -33.01193 1.00000 -33.01193 1.00000
+ 188 -33.01107 1.00000 -33.01107 1.00000
+ 189 -33.01104 1.00000 -33.01104 1.00000
+ 190 -33.00748 1.00000 -33.00748 1.00000
+ 191 -33.00686 1.00000 -33.00686 1.00000
+ 192 -33.00577 1.00000 -33.00577 1.00000
+ 193 -33.00486 1.00000 -33.00486 1.00000
+ 194 -32.99723 1.00000 -32.99723 1.00000
+ 195 -32.99705 1.00000 -32.99705 1.00000
+ 196 -14.38106 1.00000 -14.38106 1.00000
+ 197 -13.98693 1.00000 -13.98693 1.00000
+ 198 -13.94901 1.00000 -13.94901 1.00000
+ 199 -13.94005 1.00000 -13.94005 1.00000
+ 200 -13.89278 1.00000 -13.89278 1.00000
+ 201 -13.85327 1.00000 -13.85327 1.00000
+ 202 -13.81184 1.00000 -13.81184 1.00000
+ 203 -13.79587 1.00000 -13.79587 1.00000
+ 204 -13.76055 1.00000 -13.76055 1.00000
+ 205 -13.72446 1.00000 -13.72446 1.00000
+ 206 -13.71587 1.00000 -13.71587 1.00000
+ 207 -13.67753 1.00000 -13.67753 1.00000
+ 208 -13.67522 1.00000 -13.67522 1.00000
+ 209 -13.63196 1.00000 -13.63196 1.00000
+ 210 -13.58491 1.00000 -13.58491 1.00000
+ 211 -13.53899 1.00000 -13.53899 1.00000
+ 212 -13.51720 1.00000 -13.51720 1.00000
+ 213 -13.48549 1.00000 -13.48549 1.00000
+ 214 -13.40208 1.00000 -13.40208 1.00000
+ 215 -13.39966 1.00000 -13.39966 1.00000
+ 216 -13.38459 1.00000 -13.38459 1.00000
+ 217 -13.36002 1.00000 -13.36002 1.00000
+ 218 -13.35058 1.00000 -13.35058 1.00000
+ 219 -13.33720 1.00000 -13.33720 1.00000
+ 220 -13.33516 1.00000 -13.33516 1.00000
+ 221 -13.31078 1.00000 -13.31078 1.00000
+ 222 -13.29048 1.00000 -13.29048 1.00000
+ 223 -13.27409 1.00000 -13.27409 1.00000
+ 224 -13.26153 1.00000 -13.26153 1.00000
+ 225 -13.20404 1.00000 -13.20404 1.00000
+ 226 -13.17501 1.00000 -13.17501 1.00000
+ 227 -13.15393 1.00000 -13.15393 1.00000
+ 228 -13.14491 1.00000 -13.14491 1.00000
+ 229 -13.11457 1.00000 -13.11457 1.00000
+ 230 -13.11116 1.00000 -13.11116 1.00000
+ 231 -13.09478 1.00000 -13.09478 1.00000
+ 232 -13.07094 1.00000 -13.07094 1.00000
+ 233 -13.06238 1.00000 -13.06238 1.00000
+ 234 -13.04472 1.00000 -13.04472 1.00000
+ 235 -13.03803 1.00000 -13.03803 1.00000
+ 236 -13.02555 1.00000 -13.02555 1.00000
+ 237 -13.02089 1.00000 -13.02089 1.00000
+ 238 -13.01114 1.00000 -13.01114 1.00000
+ 239 -12.95622 1.00000 -12.95622 1.00000
+ 240 -12.92001 1.00000 -12.92001 1.00000
+ 241 -12.90072 1.00000 -12.90072 1.00000
+ 242 -12.85541 1.00000 -12.85541 1.00000
+ 243 0.47673 1.00000 0.47673 1.00000
+ 244 0.49417 1.00000 0.49417 1.00000
+ 245 0.49489 1.00000 0.49489 1.00000
+ 246 0.53799 1.00000 0.53799 1.00000
+ 247 0.60101 1.00000 0.60101 1.00000
+ 248 1.00121 1.00000 1.00121 1.00000
+ 249 1.00460 1.00000 1.00460 1.00000
+ 250 1.00814 1.00000 1.00814 1.00000
+ 251 1.21608 1.00000 1.21608 1.00000
+ 252 1.22915 1.00000 1.22915 1.00000
+ 253 1.42600 1.00000 1.42600 1.00000
+ 254 1.43361 1.00000 1.43361 1.00000
+ 255 1.44145 1.00000 1.44145 1.00000
+ 256 1.50705 1.00000 1.50705 1.00000
+ 257 1.51741 1.00000 1.51741 1.00000
+ 258 1.54664 1.00000 1.54664 1.00000
+ 259 1.59992 1.00000 1.59992 1.00000
+ 260 1.62440 1.00000 1.62440 1.00000
+ 261 1.62833 1.00000 1.62833 1.00000
+ 262 1.64402 1.00000 1.64402 1.00000
+ 263 1.68491 1.00000 1.68491 1.00000
+ 264 1.69597 1.00000 1.69597 1.00000
+ 265 1.70222 1.00000 1.70222 1.00000
+ 266 1.70357 1.00000 1.70357 1.00000
+ 267 1.75203 1.00000 1.75203 1.00000
+ 268 1.77253 1.00000 1.77253 1.00000
+ 269 1.77417 1.00000 1.77417 1.00000
+ 270 1.78720 1.00000 1.78720 1.00000
+ 271 1.81892 1.00000 1.81892 1.00000
+ 272 1.86512 1.00000 1.86512 1.00000
+ 273 1.90873 1.00000 1.90873 1.00000
+ 274 1.90959 1.00000 1.90959 1.00000
+ 275 1.95026 1.00000 1.95026 1.00000
+ 276 2.04467 1.00000 2.04467 1.00000
+ 277 2.09386 1.00000 2.09386 1.00000
+ 278 2.10510 1.00000 2.10510 1.00000
+ 279 2.21172 1.00000 2.21172 1.00000
+ 280 2.21172 1.00000 2.21172 1.00000
+ 281 2.24451 1.00000 2.24451 1.00000
+ 282 2.27559 1.00000 2.27559 1.00000
+ 283 2.32042 1.00000 2.32042 1.00000
+ 284 2.39323 1.00000 2.39323 1.00000
+ 285 2.43257 1.00000 2.43257 1.00000
+ 286 2.50430 1.00000 2.50430 1.00000
+ 287 2.54089 1.00000 2.54089 1.00000
+ 288 2.54331 1.00000 2.54331 1.00000
+ 289 2.60015 1.00000 2.60015 1.00000
+ 290 2.63693 1.00000 2.63693 1.00000
+ 291 2.65538 1.00000 2.65538 1.00000
+ 292 2.69664 1.00000 2.69664 1.00000
+ 293 2.72941 1.00000 2.72941 1.00000
+ 294 2.75822 1.00000 2.75822 1.00000
+ 295 2.81132 1.00000 2.81132 1.00000
+ 296 2.87568 1.00000 2.87568 1.00000
+ 297 2.90249 1.00000 2.90249 1.00000
+ 298 2.94357 1.00000 2.94357 1.00000
+ 299 2.99847 1.00000 2.99847 1.00000
+ 300 3.06244 1.00000 3.06244 1.00000
+ 301 3.06632 1.00000 3.06632 1.00000
+ 302 3.16408 1.00000 3.16408 1.00000
+ 303 3.25584 1.00000 3.25584 1.00000
+ 304 3.28850 1.00000 3.28850 1.00000
+ 305 3.39267 1.00000 3.39267 1.00000
+ 306 3.41129 1.00000 3.41129 1.00000
+ 307 3.45929 1.00000 3.45929 1.00000
+ 308 3.45976 1.00000 3.45976 1.00000
+ 309 3.46052 1.00000 3.46052 1.00000
+ 310 3.61111 1.00000 3.61111 1.00000
+ 311 3.63310 1.00000 3.63310 1.00000
+ 312 3.65805 1.00000 3.65805 1.00000
+ 313 3.77915 1.00000 3.77915 1.00000
+ 314 3.98233 1.00000 3.98233 1.00000
+ 315 4.02391 1.00000 4.02391 1.00000
+ 316 4.06420 1.00000 4.06420 1.00000
+ 317 4.06684 1.00000 4.06684 1.00000
+ 318 4.10809 1.00000 4.10809 1.00000
+ 319 4.11919 1.00000 4.11919 1.00000
+ 320 4.12560 1.00000 4.12560 1.00000
+ 321 4.12718 1.00000 4.12718 1.00000
+ 322 4.13851 1.00000 4.13851 1.00000
+ 323 4.16543 1.00000 4.16543 1.00000
+ 324 4.19767 1.00000 4.19767 1.00000
+ 325 4.24903 1.00000 4.24903 1.00000
+ 326 4.25262 1.00000 4.25262 1.00000
+ 327 4.28417 1.00000 4.28417 1.00000
+ 328 4.35053 1.00000 4.35053 1.00000
+ 329 4.36171 1.00000 4.36171 1.00000
+ 330 4.38050 1.00000 4.38050 1.00000
+ 331 4.38958 1.00000 4.38958 1.00000
+ 332 4.40932 1.00000 4.40932 1.00000
+ 333 4.41483 1.00000 4.41483 1.00000
+ 334 4.41500 1.00000 4.41500 1.00000
+ 335 4.42331 1.00000 4.42331 1.00000
+ 336 4.46929 1.00000 4.46929 1.00000
+ 337 4.47787 1.00000 4.47787 1.00000
+ 338 4.48279 1.00000 4.48279 1.00000
+ 339 4.51004 1.00000 4.51004 1.00000
+ 340 4.51560 1.00000 4.51560 1.00000
+ 341 4.54621 1.00000 4.54621 1.00000
+ 342 4.56989 1.00000 4.56989 1.00000
+ 343 4.57183 1.00000 4.57183 1.00000
+ 344 4.57995 1.00000 4.57995 1.00000
+ 345 4.58220 1.00000 4.58220 1.00000
+ 346 4.58970 1.00000 4.58970 1.00000
+ 347 4.60393 1.00000 4.60393 1.00000
+ 348 4.62477 1.00000 4.62477 1.00000
+ 349 4.66302 1.00000 4.66302 1.00000
+ 350 4.70578 1.00000 4.70578 1.00000
+ 351 4.70754 1.00000 4.70754 1.00000
+ 352 4.71504 1.00000 4.71504 1.00000
+ 353 4.74086 1.00000 4.74086 1.00000
+ 354 4.75681 1.00000 4.75681 1.00000
+ 355 4.80130 1.00000 4.80130 1.00000
+ 356 4.81521 1.00000 4.81521 1.00000
+ 357 4.82232 1.00000 4.82232 1.00000
+ 358 4.84548 1.00000 4.84548 1.00000
+ 359 4.84966 1.00000 4.84966 1.00000
+ 360 4.87393 1.00000 4.87393 1.00000
+ 361 4.88111 1.00000 4.88111 1.00000
+ 362 4.91732 1.00000 4.91732 1.00000
+ 363 4.97391 1.00000 4.97391 1.00000
+ 364 4.98095 1.00000 4.98095 1.00000
+ 365 4.99633 1.00000 4.99633 1.00000
+ 366 4.99883 1.00000 4.99883 1.00000
+ 367 5.01539 1.00000 5.01539 1.00000
+ 368 5.03127 1.00000 5.03127 1.00000
+ 369 5.07582 1.00000 5.07582 1.00000
+ 370 5.11183 1.00000 5.11183 1.00000
+ 371 5.15086 1.00000 5.15086 1.00000
+ 372 5.16975 1.00000 5.16975 1.00000
+ 373 5.22893 0.99999 5.22893 0.99999
+ 374 5.25221 0.99999 5.25221 0.99999
+ 375 5.26840 0.99999 5.26840 0.99999
+ 376 5.29314 0.99999 5.29314 0.99999
+ 377 5.32195 0.99998 5.32195 0.99998
+ 378 5.33813 0.99998 5.33813 0.99998
+ 379 5.39365 0.99997 5.39365 0.99997
+ 380 5.46550 0.99993 5.46550 0.99993
+ 381 5.50807 0.99990 5.50807 0.99990
+ 382 5.52395 0.99988 5.52395 0.99988
+ 383 5.55430 0.99984 5.55430 0.99984
+ 384 7.17204 0.00057 7.17204 0.00057
+ 385 9.51631 0.00000 9.51631 0.00000
+ 386 10.81266 0.00000 10.81266 0.00000
+ 387 10.93825 0.00000 10.93825 0.00000
+ 388 10.93880 0.00000 10.93880 0.00000
+ 389 11.65370 0.00000 11.65370 0.00000
+ 390 12.12958 0.00000 12.12958 0.00000
+ 391 12.21864 0.00000 12.21864 0.00000
+ 392 12.30958 0.00000 12.30958 0.00000
+ 393 12.39933 0.00000 12.39933 0.00000
+ 394 12.55384 0.00000 12.55384 0.00000
+ 395 12.57459 0.00000 12.57459 0.00000
+ 396 12.60001 0.00000 12.60001 0.00000
+ 397 12.64361 0.00000 12.64361 0.00000
+ 398 12.82452 0.00000 12.82452 0.00000
+ 399 12.83294 0.00000 12.83294 0.00000
+ 400 12.95479 0.00000 12.95479 0.00000
+ 401 13.20052 0.00000 13.20052 0.00000
+ 402 13.28068 0.00000 13.28068 0.00000
+ 403 13.48829 0.00000 13.48829 0.00000
+ 404 13.56726 0.00000 13.56726 0.00000
+ 405 13.73217 0.00000 13.73217 0.00000
+ 406 13.83476 0.00000 13.83476 0.00000
+ 407 13.84916 0.00000 13.84916 0.00000
+ 408 13.96651 0.00000 13.96651 0.00000
+ 409 13.97288 0.00000 13.97288 0.00000
+ 410 13.97355 0.00000 13.97355 0.00000
+ 411 14.11294 0.00000 14.11294 0.00000
+ 412 14.20771 0.00000 14.20771 0.00000
+ 413 14.42603 0.00000 14.42603 0.00000
+ 414 14.43006 0.00000 14.43006 0.00000
+ 415 14.43105 0.00000 14.43105 0.00000
+ 416 14.59808 0.00000 14.59808 0.00000
+ 417 14.67912 0.00000 14.67912 0.00000
+ 418 14.84323 0.00000 14.84323 0.00000
+ 419 14.89709 0.00000 14.89709 0.00000
+ 420 14.96556 0.00000 14.96556 0.00000
+ 421 15.00398 0.00000 15.00398 0.00000
+ 422 15.02462 0.00000 15.02462 0.00000
+ 423 15.08304 0.00000 15.08304 0.00000
+ 424 15.10445 0.00000 15.10445 0.00000
+ 425 15.27132 0.00000 15.27132 0.00000
+ 426 15.34823 0.00000 15.34823 0.00000
+ 427 15.42277 0.00000 15.42277 0.00000
+ 428 15.44942 0.00000 15.44942 0.00000
+ 429 15.48652 0.00000 15.48652 0.00000
+ 430 15.49507 0.00000 15.49507 0.00000
+ 431 15.58778 0.00000 15.58778 0.00000
+ 432 15.65696 0.00000 15.65696 0.00000
+ 433 15.72934 0.00000 15.72934 0.00000
+ 434 15.91522 0.00000 15.91522 0.00000
+ 435 15.94540 0.00000 15.94540 0.00000
+ 436 15.97788 0.00000 15.97788 0.00000
+ 437 16.01987 0.00000 16.01987 0.00000
+ 438 16.18336 0.00000 16.18336 0.00000
+ 439 16.23854 0.00000 16.23854 0.00000
+ 440 16.24224 0.00000 16.24224 0.00000
+ 441 16.24810 0.00000 16.24810 0.00000
+ 442 16.33783 0.00000 16.33783 0.00000
+ 443 16.36479 0.00000 16.36479 0.00000
+ 444 16.41141 0.00000 16.41141 0.00000
+ 445 16.46573 0.00000 16.46573 0.00000
+ 446 16.50892 0.00000 16.50892 0.00000
+ 447 16.51205 0.00000 16.51205 0.00000
+ 448 16.55147 0.00000 16.55147 0.00000
+ 449 16.55447 0.00000 16.55447 0.00000
+ 450 16.67193 0.00000 16.67193 0.00000
+ 451 16.67424 0.00000 16.67424 0.00000
+ 452 16.78257 0.00000 16.78257 0.00000
+ 453 16.80911 0.00000 16.80911 0.00000
+ 454 16.82902 0.00000 16.82902 0.00000
+ 455 16.94118 0.00000 16.94118 0.00000
+ 456 17.00912 0.00000 17.00912 0.00000
+ 457 17.04387 0.00000 17.04387 0.00000
+ 458 17.11864 0.00000 17.11864 0.00000
+ 459 17.15596 0.00000 17.15596 0.00000
+ 460 17.22152 0.00000 17.22152 0.00000
+ 461 17.28954 0.00000 17.28954 0.00000
+ 462 17.34461 0.00000 17.34461 0.00000
+ 463 17.39876 0.00000 17.39878 0.00000
+ 464 17.52418 0.00000 17.52419 0.00000
+
+Fermi level: 6.42589
+
+Gap: 1.618 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01580 -0.01505 -0.05720
+ 1 Mg 0.00116 -0.02289 0.00503
+ 2 Mg -0.03921 0.04377 -0.15971
+ 3 Mg 0.03209 0.09673 -0.15181
+ 4 Mg -0.00116 0.02289 -0.00503
+ 5 Mg 0.05779 0.10614 0.00969
+ 6 Mg -0.01580 0.01505 0.05720
+ 7 Mg 0.02448 0.02408 -0.00175
+ 8 Mg 0.04778 -0.08829 -0.06797
+ 9 Mg -0.03209 -0.09673 0.15181
+ 10 Mg -0.15004 -0.07272 0.10649
+ 11 Mg 0.03921 -0.04377 0.15971
+ 12 Mg -0.04881 -0.05322 0.10036
+ 13 Mg -0.18164 0.01666 0.07661
+ 14 Mg -0.00152 -0.00892 -0.00548
+ 15 Mg 0.07554 -0.14161 -0.01854
+ 16 Mg 0.01979 -0.01660 -0.02270
+ 17 Mg 0.05145 0.02642 0.02007
+ 18 Mg -0.00850 0.12740 0.02362
+ 19 Mg 0.01722 0.15729 -0.03266
+ 20 Mg 0.07148 0.00754 0.13179
+ 21 Mg -0.04796 0.03322 0.11984
+ 22 Mg -0.12100 0.02452 -0.00661
+ 23 Mg 0.12374 -0.02948 0.11304
+ 24 Mg 0.07366 -0.12243 0.09594
+ 25 Mg -0.11480 -0.06073 -0.02999
+ 26 Mg -0.00939 0.02150 -0.00049
+ 27 Mg -0.01722 -0.15729 0.03266
+ 28 Mg 0.00850 -0.12740 -0.02362
+ 29 Mg -0.01979 0.01660 0.02270
+ 30 Mg -0.07554 0.14161 0.01854
+ 31 Mg 0.00152 0.00892 0.00548
+ 32 Mg 0.16628 -0.06320 0.04230
+ 33 Mg 0.11480 0.06073 0.02999
+ 34 Mg -0.07366 0.12243 -0.09594
+ 35 Mg 0.12100 -0.02452 0.00661
+ 36 Mg 0.04796 -0.03322 -0.11984
+ 37 Mg -0.07148 -0.00754 -0.13179
+ 38 Mg -0.04778 0.08829 0.06797
+ 39 Mg -0.02448 -0.02408 0.00175
+ 40 Mg 0.00939 -0.02150 0.00049
+ 41 Mg -0.05779 -0.10614 -0.00969
+ 42 Mg 0.18164 -0.01666 -0.07661
+ 43 Mg 0.04881 0.05322 -0.10036
+ 44 Mg -0.16628 0.06320 -0.04230
+ 45 Mg 0.15004 0.07272 -0.10649
+ 46 Mg -0.05145 -0.02642 -0.02007
+ 47 Mg -0.12374 0.02948 -0.11304
+ 48 Mg 0.00000 -0.00000 -0.00000
+ 49 O -0.03134 -0.12022 0.00342
+ 50 O -0.08982 -0.13943 -0.04709
+ 51 O 0.02009 -0.00130 0.03761
+ 52 O -0.15204 0.00650 -0.01187
+ 53 O 0.21868 0.03696 -0.12073
+ 54 O 0.00000 0.00000 0.00000
+ 55 O -0.01342 0.06564 0.00893
+ 56 O 0.15204 -0.00650 0.01187
+ 57 O -0.10138 -0.06025 0.07664
+ 58 O 0.01131 0.00191 -0.00624
+ 59 O -0.00000 0.00000 0.00000
+ 60 O 0.00254 -0.06749 -0.00292
+ 61 O 0.08982 0.13943 0.04709
+ 62 O -0.12943 0.02123 0.05078
+ 63 O -0.00000 0.00000 0.00000
+ 64 O 0.03134 0.12022 -0.00342
+ 65 O -0.08015 -0.01355 0.04425
+ 66 O -0.00254 0.06749 0.00292
+ 67 O 0.06079 -0.15069 0.06398
+ 68 O -0.03328 0.00146 -0.09446
+ 69 O -0.02009 0.00130 -0.03761
+ 70 O 0.00075 0.00013 -0.00042
+ 71 O 0.01342 -0.06564 -0.00893
+ 72 O -0.02650 -0.08308 -0.07344
+ 73 O 0.06195 0.00338 0.07863
+ 74 O -0.21868 -0.03696 0.12073
+ 75 O -0.04898 0.10665 0.04092
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.06454 -0.04311 0.13144
+ 78 O -0.06195 -0.00338 -0.07863
+ 79 O 0.02650 0.08308 0.07343
+ 80 O -0.01131 -0.00191 0.00624
+ 81 O -0.02143 0.00108 -0.03687
+ 82 O -0.00000 0.00000 0.00000
+ 83 O -0.04127 0.11727 0.11946
+ 84 O 0.03328 -0.00146 0.09446
+ 85 O -0.06079 0.15069 -0.06398
+ 86 O 0.00000 0.00000 0.00000
+ 87 O 0.08015 0.01355 -0.04425
+ 88 O 0.04127 -0.11727 -0.11946
+ 89 O 0.12943 -0.02123 -0.05078
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O -0.00075 -0.00013 0.00042
+ 92 O 0.06454 0.04311 -0.13144
+ 93 O 0.10138 0.06025 -0.07664
+ 94 O 0.04898 -0.10665 -0.04092
+ 95 O 0.02143 -0.00108 0.03687
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO OOMMO
+ O Mgg MOMg O
+ O Mg MOMgg MggOMg
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg
+ OMg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.272714 0.130999 7.787317 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.574360 -2.169380 7.114192 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178897 5.260855 7.793406 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.413711 2.898559 7.068770 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.855635 0.135757 7.829825 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.679891 0.564392 6.333340 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.553989 -2.164622 7.156700 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.014539 -1.728497 5.734326 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.503899 -1.271581 4.278564 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023740 5.235934 7.875248 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.604973 5.670800 6.451526 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.741446 2.873638 7.150611 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.841168 3.352602 5.667094 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.824030 3.757879 4.265698 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.474412 0.513583 6.450878 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.883066 0.972105 4.997470 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.756546 1.429129 3.545637 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.198148 -1.717678 5.696986 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581679 -1.332971 4.268373 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.012841 -0.825010 2.824352 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.564279 5.675272 6.382681 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.158895 6.242344 5.316109 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.544619 6.533729 3.555443 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.321945 3.309822 5.726040 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.883347 3.474816 4.475477 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.180156 3.989949 2.776522 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.021473 1.008943 4.978012 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.450291 1.406045 3.580227 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855772 1.914006 2.136206 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.193997 -0.848094 2.858942 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.554385 -0.391070 1.407109 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.036961 0.067453 -0.046299 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.205643 6.119861 4.988354 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.898881 6.759202 3.628057 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.164622 7.274335 1.929102 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.263344 4.215422 2.849136 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.877620 4.506808 1.088470 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.845554 5.073880 0.021898 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.941350 1.852617 2.126015 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.451989 2.309532 0.670253 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.728329 -0.427908 1.426567 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.117342 0.016643 0.071239 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.207047 6.991272 2.138881 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.559893 7.396549 0.737484 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.825434 4.629290 1.416225 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.323698 5.078351 -0.046947 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.551654 2.298713 0.707593 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.709132 7.439329 0.678539 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305145 -0.199815 4.617078 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.482154 7.780967 3.932746 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.276586 4.967743 4.544012 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.092843 2.615661 3.929492 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.807151 -0.136433 4.596706 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.749967 7.556143 3.864799 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.938234 8.133490 2.475086 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.274112 8.539896 1.113006 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.539258 4.969135 4.526454 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.059216 2.785732 3.869937 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.548923 2.968184 2.471833 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.099384 3.503148 1.065738 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867694 0.780850 1.787501 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.861585 1.159820 0.363161 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.659509 7.963419 2.534642 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.951014 8.740088 0.953406 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.680845 6.393959 8.146056 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.557861 5.781408 1.860567 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015789 6.246171 0.355672 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.468692 3.193008 2.539780 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.050676 3.597707 1.193364 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.590913 1.300522 8.235033 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.244601 0.717469 1.807873 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.716056 1.217584 0.361135 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.481767 6.372188 8.227473 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.283988 6.833971 6.708984 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.668049 7.151444 5.211215 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.257983 5.780017 1.878125 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.853772 6.189048 0.529220 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.480162 1.272959 8.008414 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.194056 1.740534 6.797962 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.669740 2.009063 5.451173 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.424134 -0.578784 6.041418 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.957289 6.861534 6.935604 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.380659 7.246003 5.338841 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.297064 4.502980 6.048907 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.044316 1.762305 6.716544 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.555387 2.209255 5.291573 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.721394 -0.636548 6.043444 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.864953 4.560103 5.875359 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:14:28 46.015069 -3.15 +0.0000
+iter: 2 19:14:32 46.014315 -4.18 -3.39 +0.0000
+iter: 3 19:14:36 46.014756c -5.22 -3.41 -0.0000
+iter: 4 19:14:41 46.015778c -5.06 -3.47 -0.0000
+iter: 5 19:14:45 46.015865c -5.97 -3.89 -0.0000
+iter: 6 19:14:50 46.015879c -6.33 -4.13c -0.0000
+iter: 7 19:14:54 46.015894c -6.89 -4.34c -0.0000
+iter: 8 19:14:59 46.015904c -7.14 -4.48c -0.0000
+iter: 9 19:15:03 46.015899c -7.50c -4.83c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (1.150597, -8.704046, -0.580841) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1308.680860
+Potential: +1818.863009
+External: +0.000000
+XC: -473.162362
+Entropy (-ST): -0.001622
+Local: +8.996923
+SIC: +0.000000
+--------------------------
+Free energy: +46.015088
+Extrapolated: +46.015899
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.26980 1.00000 -71.26980 1.00000
+ 1 -66.98133 1.00000 -66.98133 1.00000
+ 2 -66.98128 1.00000 -66.98128 1.00000
+ 3 -66.92628 1.00000 -66.92628 1.00000
+ 4 -66.92570 1.00000 -66.92570 1.00000
+ 5 -66.92558 1.00000 -66.92558 1.00000
+ 6 -66.92500 1.00000 -66.92500 1.00000
+ 7 -66.81938 1.00000 -66.81938 1.00000
+ 8 -66.81828 1.00000 -66.81828 1.00000
+ 9 -66.81757 1.00000 -66.81757 1.00000
+ 10 -66.81690 1.00000 -66.81690 1.00000
+ 11 -66.78534 1.00000 -66.78534 1.00000
+ 12 -66.78446 1.00000 -66.78446 1.00000
+ 13 -66.78416 1.00000 -66.78416 1.00000
+ 14 -66.78389 1.00000 -66.78389 1.00000
+ 15 -66.76546 1.00000 -66.76546 1.00000
+ 16 -66.76529 1.00000 -66.76529 1.00000
+ 17 -66.76473 1.00000 -66.76473 1.00000
+ 18 -66.76472 1.00000 -66.76472 1.00000
+ 19 -66.71568 1.00000 -66.71568 1.00000
+ 20 -66.71432 1.00000 -66.71432 1.00000
+ 21 -66.71387 1.00000 -66.71387 1.00000
+ 22 -66.71303 1.00000 -66.71303 1.00000
+ 23 -66.68371 1.00000 -66.68371 1.00000
+ 24 -66.68306 1.00000 -66.68306 1.00000
+ 25 -66.68253 1.00000 -66.68253 1.00000
+ 26 -66.68246 1.00000 -66.68246 1.00000
+ 27 -66.68153 1.00000 -66.68153 1.00000
+ 28 -66.68145 1.00000 -66.68145 1.00000
+ 29 -66.67972 1.00000 -66.67972 1.00000
+ 30 -66.67952 1.00000 -66.67952 1.00000
+ 31 -66.50128 1.00000 -66.50128 1.00000
+ 32 -66.50072 1.00000 -66.50072 1.00000
+ 33 -66.50029 1.00000 -66.50029 1.00000
+ 34 -66.50022 1.00000 -66.50022 1.00000
+ 35 -66.49848 1.00000 -66.49848 1.00000
+ 36 -66.49831 1.00000 -66.49831 1.00000
+ 37 -66.48041 1.00000 -66.48041 1.00000
+ 38 -66.48000 1.00000 -66.48000 1.00000
+ 39 -66.47948 1.00000 -66.47948 1.00000
+ 40 -66.47946 1.00000 -66.47946 1.00000
+ 41 -66.45354 1.00000 -66.45354 1.00000
+ 42 -66.45328 1.00000 -66.45328 1.00000
+ 43 -66.33878 1.00000 -66.33878 1.00000
+ 44 -66.33871 1.00000 -66.33871 1.00000
+ 45 -66.32086 1.00000 -66.32086 1.00000
+ 46 -66.32017 1.00000 -66.32017 1.00000
+ 47 -66.31801 1.00000 -66.31801 1.00000
+ 48 -66.31776 1.00000 -66.31776 1.00000
+ 49 -37.99780 1.00000 -37.99780 1.00000
+ 50 -37.99374 1.00000 -37.99374 1.00000
+ 51 -37.99250 1.00000 -37.99250 1.00000
+ 52 -33.79818 1.00000 -33.79818 1.00000
+ 53 -33.79655 1.00000 -33.79655 1.00000
+ 54 -33.74391 1.00000 -33.74391 1.00000
+ 55 -33.74152 1.00000 -33.74152 1.00000
+ 56 -33.74082 1.00000 -33.74082 1.00000
+ 57 -33.74073 1.00000 -33.74073 1.00000
+ 58 -33.69336 1.00000 -33.69336 1.00000
+ 59 -33.69328 1.00000 -33.69328 1.00000
+ 60 -33.69165 1.00000 -33.69165 1.00000
+ 61 -33.69065 1.00000 -33.69065 1.00000
+ 62 -33.64236 1.00000 -33.64236 1.00000
+ 63 -33.63866 1.00000 -33.63866 1.00000
+ 64 -33.63827 1.00000 -33.63827 1.00000
+ 65 -33.63819 1.00000 -33.63819 1.00000
+ 66 -33.63796 1.00000 -33.63796 1.00000
+ 67 -33.63759 1.00000 -33.63759 1.00000
+ 68 -33.63702 1.00000 -33.63702 1.00000
+ 69 -33.63308 1.00000 -33.63308 1.00000
+ 70 -33.58684 1.00000 -33.58684 1.00000
+ 71 -33.58168 1.00000 -33.58168 1.00000
+ 72 -33.57796 1.00000 -33.57796 1.00000
+ 73 -33.57675 1.00000 -33.57675 1.00000
+ 74 -33.56556 1.00000 -33.56556 1.00000
+ 75 -33.56384 1.00000 -33.56384 1.00000
+ 76 -33.55962 1.00000 -33.55962 1.00000
+ 77 -33.55819 1.00000 -33.55819 1.00000
+ 78 -33.55234 1.00000 -33.55234 1.00000
+ 79 -33.55098 1.00000 -33.55098 1.00000
+ 80 -33.54079 1.00000 -33.54079 1.00000
+ 81 -33.53799 1.00000 -33.53799 1.00000
+ 82 -33.53751 1.00000 -33.53751 1.00000
+ 83 -33.53736 1.00000 -33.53736 1.00000
+ 84 -33.53469 1.00000 -33.53469 1.00000
+ 85 -33.53180 1.00000 -33.53180 1.00000
+ 86 -33.52727 1.00000 -33.52727 1.00000
+ 87 -33.52520 1.00000 -33.52520 1.00000
+ 88 -33.52459 1.00000 -33.52459 1.00000
+ 89 -33.52075 1.00000 -33.52075 1.00000
+ 90 -33.51701 1.00000 -33.51701 1.00000
+ 91 -33.51683 1.00000 -33.51683 1.00000
+ 92 -33.51163 1.00000 -33.51163 1.00000
+ 93 -33.51075 1.00000 -33.51075 1.00000
+ 94 -33.50731 1.00000 -33.50731 1.00000
+ 95 -33.50588 1.00000 -33.50588 1.00000
+ 96 -33.50543 1.00000 -33.50543 1.00000
+ 97 -33.50412 1.00000 -33.50412 1.00000
+ 98 -33.49204 1.00000 -33.49204 1.00000
+ 99 -33.48959 1.00000 -33.48959 1.00000
+ 100 -33.48844 1.00000 -33.48844 1.00000
+ 101 -33.48632 1.00000 -33.48632 1.00000
+ 102 -33.48364 1.00000 -33.48364 1.00000
+ 103 -33.48136 1.00000 -33.48136 1.00000
+ 104 -33.48079 1.00000 -33.48079 1.00000
+ 105 -33.47902 1.00000 -33.47902 1.00000
+ 106 -33.47746 1.00000 -33.47746 1.00000
+ 107 -33.47645 1.00000 -33.47645 1.00000
+ 108 -33.47490 1.00000 -33.47490 1.00000
+ 109 -33.47486 1.00000 -33.47486 1.00000
+ 110 -33.46374 1.00000 -33.46374 1.00000
+ 111 -33.45907 1.00000 -33.45907 1.00000
+ 112 -33.45781 1.00000 -33.45781 1.00000
+ 113 -33.45725 1.00000 -33.45725 1.00000
+ 114 -33.45341 1.00000 -33.45341 1.00000
+ 115 -33.44885 1.00000 -33.44885 1.00000
+ 116 -33.44855 1.00000 -33.44855 1.00000
+ 117 -33.44593 1.00000 -33.44593 1.00000
+ 118 -33.44590 1.00000 -33.44590 1.00000
+ 119 -33.44361 1.00000 -33.44361 1.00000
+ 120 -33.43557 1.00000 -33.43557 1.00000
+ 121 -33.43153 1.00000 -33.43153 1.00000
+ 122 -33.43052 1.00000 -33.43052 1.00000
+ 123 -33.42882 1.00000 -33.42882 1.00000
+ 124 -33.42693 1.00000 -33.42693 1.00000
+ 125 -33.42586 1.00000 -33.42586 1.00000
+ 126 -33.42109 1.00000 -33.42109 1.00000
+ 127 -33.41728 1.00000 -33.41728 1.00000
+ 128 -33.41704 1.00000 -33.41704 1.00000
+ 129 -33.41480 1.00000 -33.41480 1.00000
+ 130 -33.41454 1.00000 -33.41454 1.00000
+ 131 -33.41276 1.00000 -33.41276 1.00000
+ 132 -33.40434 1.00000 -33.40434 1.00000
+ 133 -33.40291 1.00000 -33.40291 1.00000
+ 134 -33.40091 1.00000 -33.40091 1.00000
+ 135 -33.40055 1.00000 -33.40055 1.00000
+ 136 -33.39976 1.00000 -33.39976 1.00000
+ 137 -33.39945 1.00000 -33.39945 1.00000
+ 138 -33.38985 1.00000 -33.38985 1.00000
+ 139 -33.38781 1.00000 -33.38781 1.00000
+ 140 -33.38702 1.00000 -33.38702 1.00000
+ 141 -33.38533 1.00000 -33.38533 1.00000
+ 142 -33.24891 1.00000 -33.24891 1.00000
+ 143 -33.24842 1.00000 -33.24842 1.00000
+ 144 -33.24812 1.00000 -33.24812 1.00000
+ 145 -33.24787 1.00000 -33.24787 1.00000
+ 146 -33.24669 1.00000 -33.24669 1.00000
+ 147 -33.24664 1.00000 -33.24664 1.00000
+ 148 -33.24290 1.00000 -33.24290 1.00000
+ 149 -33.24253 1.00000 -33.24253 1.00000
+ 150 -33.24200 1.00000 -33.24200 1.00000
+ 151 -33.24174 1.00000 -33.24174 1.00000
+ 152 -33.23961 1.00000 -33.23961 1.00000
+ 153 -33.23947 1.00000 -33.23947 1.00000
+ 154 -33.22294 1.00000 -33.22294 1.00000
+ 155 -33.22195 1.00000 -33.22195 1.00000
+ 156 -33.22186 1.00000 -33.22186 1.00000
+ 157 -33.22183 1.00000 -33.22183 1.00000
+ 158 -33.22182 1.00000 -33.22182 1.00000
+ 159 -33.22108 1.00000 -33.22108 1.00000
+ 160 -33.22073 1.00000 -33.22073 1.00000
+ 161 -33.22034 1.00000 -33.22034 1.00000
+ 162 -33.22005 1.00000 -33.22005 1.00000
+ 163 -33.21952 1.00000 -33.21952 1.00000
+ 164 -33.21647 1.00000 -33.21647 1.00000
+ 165 -33.21515 1.00000 -33.21515 1.00000
+ 166 -33.21392 1.00000 -33.21392 1.00000
+ 167 -33.21371 1.00000 -33.21371 1.00000
+ 168 -33.21303 1.00000 -33.21303 1.00000
+ 169 -33.21263 1.00000 -33.21263 1.00000
+ 170 -33.21255 1.00000 -33.21255 1.00000
+ 171 -33.21253 1.00000 -33.21253 1.00000
+ 172 -33.20108 1.00000 -33.20108 1.00000
+ 173 -33.20063 1.00000 -33.20063 1.00000
+ 174 -33.19593 1.00000 -33.19593 1.00000
+ 175 -33.19580 1.00000 -33.19580 1.00000
+ 176 -33.17453 1.00000 -33.17453 1.00000
+ 177 -33.17405 1.00000 -33.17405 1.00000
+ 178 -33.08248 1.00000 -33.08248 1.00000
+ 179 -33.08217 1.00000 -33.08217 1.00000
+ 180 -33.07675 1.00000 -33.07675 1.00000
+ 181 -33.07535 1.00000 -33.07535 1.00000
+ 182 -33.07427 1.00000 -33.07427 1.00000
+ 183 -33.07384 1.00000 -33.07384 1.00000
+ 184 -33.07087 1.00000 -33.07087 1.00000
+ 185 -33.06927 1.00000 -33.06927 1.00000
+ 186 -33.05865 1.00000 -33.05865 1.00000
+ 187 -33.05801 1.00000 -33.05801 1.00000
+ 188 -33.05713 1.00000 -33.05713 1.00000
+ 189 -33.05674 1.00000 -33.05674 1.00000
+ 190 -33.05273 1.00000 -33.05273 1.00000
+ 191 -33.05187 1.00000 -33.05187 1.00000
+ 192 -33.05028 1.00000 -33.05028 1.00000
+ 193 -33.04939 1.00000 -33.04939 1.00000
+ 194 -33.04312 1.00000 -33.04312 1.00000
+ 195 -33.04295 1.00000 -33.04295 1.00000
+ 196 -14.37108 1.00000 -14.37108 1.00000
+ 197 -13.97417 1.00000 -13.97417 1.00000
+ 198 -13.93212 1.00000 -13.93212 1.00000
+ 199 -13.91674 1.00000 -13.91674 1.00000
+ 200 -13.87935 1.00000 -13.87935 1.00000
+ 201 -13.86357 1.00000 -13.86357 1.00000
+ 202 -13.82314 1.00000 -13.82314 1.00000
+ 203 -13.79221 1.00000 -13.79221 1.00000
+ 204 -13.75310 1.00000 -13.75310 1.00000
+ 205 -13.72867 1.00000 -13.72867 1.00000
+ 206 -13.70717 1.00000 -13.70717 1.00000
+ 207 -13.68619 1.00000 -13.68619 1.00000
+ 208 -13.67485 1.00000 -13.67485 1.00000
+ 209 -13.60496 1.00000 -13.60496 1.00000
+ 210 -13.57823 1.00000 -13.57823 1.00000
+ 211 -13.53145 1.00000 -13.53145 1.00000
+ 212 -13.51885 1.00000 -13.51885 1.00000
+ 213 -13.46843 1.00000 -13.46843 1.00000
+ 214 -13.37855 1.00000 -13.37855 1.00000
+ 215 -13.36505 1.00000 -13.36505 1.00000
+ 216 -13.36424 1.00000 -13.36424 1.00000
+ 217 -13.35937 1.00000 -13.35937 1.00000
+ 218 -13.32937 1.00000 -13.32937 1.00000
+ 219 -13.31943 1.00000 -13.31943 1.00000
+ 220 -13.31459 1.00000 -13.31459 1.00000
+ 221 -13.30869 1.00000 -13.30869 1.00000
+ 222 -13.30388 1.00000 -13.30388 1.00000
+ 223 -13.28061 1.00000 -13.28061 1.00000
+ 224 -13.26777 1.00000 -13.26777 1.00000
+ 225 -13.22001 1.00000 -13.22001 1.00000
+ 226 -13.18483 1.00000 -13.18483 1.00000
+ 227 -13.16750 1.00000 -13.16750 1.00000
+ 228 -13.15708 1.00000 -13.15708 1.00000
+ 229 -13.12983 1.00000 -13.12983 1.00000
+ 230 -13.12433 1.00000 -13.12433 1.00000
+ 231 -13.11150 1.00000 -13.11150 1.00000
+ 232 -13.08392 1.00000 -13.08392 1.00000
+ 233 -13.07940 1.00000 -13.07940 1.00000
+ 234 -13.06102 1.00000 -13.06102 1.00000
+ 235 -13.05444 1.00000 -13.05444 1.00000
+ 236 -13.04032 1.00000 -13.04032 1.00000
+ 237 -13.03757 1.00000 -13.03757 1.00000
+ 238 -13.02701 1.00000 -13.02701 1.00000
+ 239 -12.97402 1.00000 -12.97402 1.00000
+ 240 -12.93928 1.00000 -12.93928 1.00000
+ 241 -12.91899 1.00000 -12.91899 1.00000
+ 242 -12.87538 1.00000 -12.87538 1.00000
+ 243 0.47666 1.00000 0.47666 1.00000
+ 244 0.49494 1.00000 0.49494 1.00000
+ 245 0.49655 1.00000 0.49655 1.00000
+ 246 0.58601 1.00000 0.58601 1.00000
+ 247 0.61015 1.00000 0.61015 1.00000
+ 248 1.00478 1.00000 1.00478 1.00000
+ 249 1.00927 1.00000 1.00927 1.00000
+ 250 1.01102 1.00000 1.01102 1.00000
+ 251 1.22724 1.00000 1.22724 1.00000
+ 252 1.23990 1.00000 1.23990 1.00000
+ 253 1.42172 1.00000 1.42172 1.00000
+ 254 1.43290 1.00000 1.43290 1.00000
+ 255 1.43530 1.00000 1.43530 1.00000
+ 256 1.50867 1.00000 1.50867 1.00000
+ 257 1.51916 1.00000 1.51916 1.00000
+ 258 1.55757 1.00000 1.55757 1.00000
+ 259 1.58951 1.00000 1.58951 1.00000
+ 260 1.62182 1.00000 1.62182 1.00000
+ 261 1.63762 1.00000 1.63762 1.00000
+ 262 1.63767 1.00000 1.63767 1.00000
+ 263 1.68344 1.00000 1.68344 1.00000
+ 264 1.68561 1.00000 1.68561 1.00000
+ 265 1.69915 1.00000 1.69915 1.00000
+ 266 1.70926 1.00000 1.70926 1.00000
+ 267 1.75893 1.00000 1.75893 1.00000
+ 268 1.76524 1.00000 1.76524 1.00000
+ 269 1.77662 1.00000 1.77662 1.00000
+ 270 1.78671 1.00000 1.78671 1.00000
+ 271 1.82565 1.00000 1.82565 1.00000
+ 272 1.85679 1.00000 1.85679 1.00000
+ 273 1.90480 1.00000 1.90480 1.00000
+ 274 1.91124 1.00000 1.91124 1.00000
+ 275 1.94827 1.00000 1.94827 1.00000
+ 276 2.04536 1.00000 2.04536 1.00000
+ 277 2.09715 1.00000 2.09715 1.00000
+ 278 2.10776 1.00000 2.10776 1.00000
+ 279 2.20150 1.00000 2.20150 1.00000
+ 280 2.20981 1.00000 2.20981 1.00000
+ 281 2.24485 1.00000 2.24485 1.00000
+ 282 2.27026 1.00000 2.27026 1.00000
+ 283 2.31656 1.00000 2.31656 1.00000
+ 284 2.40086 1.00000 2.40086 1.00000
+ 285 2.43154 1.00000 2.43154 1.00000
+ 286 2.49655 1.00000 2.49655 1.00000
+ 287 2.53361 1.00000 2.53361 1.00000
+ 288 2.54629 1.00000 2.54629 1.00000
+ 289 2.59463 1.00000 2.59463 1.00000
+ 290 2.62006 1.00000 2.62006 1.00000
+ 291 2.65208 1.00000 2.65208 1.00000
+ 292 2.68773 1.00000 2.68773 1.00000
+ 293 2.73717 1.00000 2.73717 1.00000
+ 294 2.75554 1.00000 2.75554 1.00000
+ 295 2.81294 1.00000 2.81294 1.00000
+ 296 2.88658 1.00000 2.88658 1.00000
+ 297 2.89302 1.00000 2.89302 1.00000
+ 298 2.94284 1.00000 2.94284 1.00000
+ 299 3.00602 1.00000 3.00602 1.00000
+ 300 3.06317 1.00000 3.06317 1.00000
+ 301 3.06368 1.00000 3.06368 1.00000
+ 302 3.16742 1.00000 3.16742 1.00000
+ 303 3.25388 1.00000 3.25388 1.00000
+ 304 3.28323 1.00000 3.28323 1.00000
+ 305 3.40114 1.00000 3.40114 1.00000
+ 306 3.42110 1.00000 3.42110 1.00000
+ 307 3.46006 1.00000 3.46006 1.00000
+ 308 3.46559 1.00000 3.46559 1.00000
+ 309 3.47328 1.00000 3.47328 1.00000
+ 310 3.61195 1.00000 3.61195 1.00000
+ 311 3.63084 1.00000 3.63084 1.00000
+ 312 3.64986 1.00000 3.64986 1.00000
+ 313 3.78183 1.00000 3.78183 1.00000
+ 314 3.98852 1.00000 3.98852 1.00000
+ 315 4.02637 1.00000 4.02637 1.00000
+ 316 4.05524 1.00000 4.05524 1.00000
+ 317 4.07509 1.00000 4.07509 1.00000
+ 318 4.11192 1.00000 4.11192 1.00000
+ 319 4.11462 1.00000 4.11462 1.00000
+ 320 4.12814 1.00000 4.12814 1.00000
+ 321 4.14196 1.00000 4.14196 1.00000
+ 322 4.15720 1.00000 4.15720 1.00000
+ 323 4.16634 1.00000 4.16634 1.00000
+ 324 4.19807 1.00000 4.19807 1.00000
+ 325 4.24094 1.00000 4.24094 1.00000
+ 326 4.25560 1.00000 4.25560 1.00000
+ 327 4.27590 1.00000 4.27590 1.00000
+ 328 4.34573 1.00000 4.34573 1.00000
+ 329 4.36832 1.00000 4.36832 1.00000
+ 330 4.37617 1.00000 4.37617 1.00000
+ 331 4.38928 1.00000 4.38928 1.00000
+ 332 4.40255 1.00000 4.40255 1.00000
+ 333 4.40423 1.00000 4.40423 1.00000
+ 334 4.41082 1.00000 4.41082 1.00000
+ 335 4.42224 1.00000 4.42224 1.00000
+ 336 4.46526 1.00000 4.46526 1.00000
+ 337 4.47662 1.00000 4.47662 1.00000
+ 338 4.48126 1.00000 4.48126 1.00000
+ 339 4.50830 1.00000 4.50830 1.00000
+ 340 4.50980 1.00000 4.50980 1.00000
+ 341 4.55542 1.00000 4.55542 1.00000
+ 342 4.56817 1.00000 4.56817 1.00000
+ 343 4.58084 1.00000 4.58084 1.00000
+ 344 4.58391 1.00000 4.58391 1.00000
+ 345 4.58833 1.00000 4.58833 1.00000
+ 346 4.58918 1.00000 4.58918 1.00000
+ 347 4.59771 1.00000 4.59771 1.00000
+ 348 4.62331 1.00000 4.62331 1.00000
+ 349 4.65261 1.00000 4.65261 1.00000
+ 350 4.69681 1.00000 4.69681 1.00000
+ 351 4.70359 1.00000 4.70359 1.00000
+ 352 4.71583 1.00000 4.71583 1.00000
+ 353 4.73013 1.00000 4.73013 1.00000
+ 354 4.74666 1.00000 4.74666 1.00000
+ 355 4.79431 1.00000 4.79431 1.00000
+ 356 4.80534 1.00000 4.80534 1.00000
+ 357 4.81834 1.00000 4.81834 1.00000
+ 358 4.82952 1.00000 4.82952 1.00000
+ 359 4.83778 1.00000 4.83778 1.00000
+ 360 4.86792 1.00000 4.86792 1.00000
+ 361 4.87100 1.00000 4.87100 1.00000
+ 362 4.90396 1.00000 4.90396 1.00000
+ 363 4.98205 1.00000 4.98205 1.00000
+ 364 4.98373 1.00000 4.98373 1.00000
+ 365 4.99124 1.00000 4.99124 1.00000
+ 366 5.00198 1.00000 5.00198 1.00000
+ 367 5.01963 1.00000 5.01963 1.00000
+ 368 5.03564 1.00000 5.03564 1.00000
+ 369 5.06941 1.00000 5.06941 1.00000
+ 370 5.11469 1.00000 5.11469 1.00000
+ 371 5.14201 1.00000 5.14201 1.00000
+ 372 5.15174 1.00000 5.15174 1.00000
+ 373 5.22507 1.00000 5.22507 1.00000
+ 374 5.24670 0.99999 5.24670 0.99999
+ 375 5.26864 0.99999 5.26864 0.99999
+ 376 5.27892 0.99999 5.27892 0.99999
+ 377 5.31500 0.99999 5.31500 0.99999
+ 378 5.32891 0.99999 5.32891 0.99999
+ 379 5.38613 0.99998 5.38613 0.99998
+ 380 5.46123 0.99995 5.46123 0.99995
+ 381 5.49714 0.99993 5.49714 0.99993
+ 382 5.51610 0.99991 5.51610 0.99991
+ 383 5.53845 0.99989 5.53845 0.99989
+ 384 7.22809 0.00041 7.22809 0.00041
+ 385 9.53185 0.00000 9.53185 0.00000
+ 386 10.86607 0.00000 10.86607 0.00000
+ 387 11.00203 0.00000 11.00203 0.00000
+ 388 11.00942 0.00000 11.00942 0.00000
+ 389 11.66415 0.00000 11.66415 0.00000
+ 390 12.13339 0.00000 12.13339 0.00000
+ 391 12.21191 0.00000 12.21191 0.00000
+ 392 12.33283 0.00000 12.33283 0.00000
+ 393 12.41414 0.00000 12.41414 0.00000
+ 394 12.53174 0.00000 12.53174 0.00000
+ 395 12.56841 0.00000 12.56841 0.00000
+ 396 12.59401 0.00000 12.59401 0.00000
+ 397 12.62918 0.00000 12.62918 0.00000
+ 398 12.83342 0.00000 12.83342 0.00000
+ 399 12.83565 0.00000 12.83565 0.00000
+ 400 12.98630 0.00000 12.98630 0.00000
+ 401 13.20609 0.00000 13.20609 0.00000
+ 402 13.26280 0.00000 13.26280 0.00000
+ 403 13.51282 0.00000 13.51282 0.00000
+ 404 13.57684 0.00000 13.57684 0.00000
+ 405 13.75515 0.00000 13.75515 0.00000
+ 406 13.83887 0.00000 13.83887 0.00000
+ 407 13.84771 0.00000 13.84771 0.00000
+ 408 13.98288 0.00000 13.98288 0.00000
+ 409 13.98814 0.00000 13.98814 0.00000
+ 410 13.98866 0.00000 13.98866 0.00000
+ 411 14.11678 0.00000 14.11678 0.00000
+ 412 14.21129 0.00000 14.21129 0.00000
+ 413 14.42592 0.00000 14.42592 0.00000
+ 414 14.42726 0.00000 14.42726 0.00000
+ 415 14.42976 0.00000 14.42976 0.00000
+ 416 14.60678 0.00000 14.60678 0.00000
+ 417 14.65911 0.00000 14.65911 0.00000
+ 418 14.84172 0.00000 14.84172 0.00000
+ 419 14.87636 0.00000 14.87636 0.00000
+ 420 14.96668 0.00000 14.96668 0.00000
+ 421 15.00396 0.00000 15.00396 0.00000
+ 422 15.04029 0.00000 15.04029 0.00000
+ 423 15.06076 0.00000 15.06076 0.00000
+ 424 15.13536 0.00000 15.13536 0.00000
+ 425 15.25723 0.00000 15.25723 0.00000
+ 426 15.33789 0.00000 15.33789 0.00000
+ 427 15.42385 0.00000 15.42385 0.00000
+ 428 15.43438 0.00000 15.43438 0.00000
+ 429 15.48496 0.00000 15.48496 0.00000
+ 430 15.49676 0.00000 15.49676 0.00000
+ 431 15.56439 0.00000 15.56439 0.00000
+ 432 15.65812 0.00000 15.65812 0.00000
+ 433 15.73556 0.00000 15.73556 0.00000
+ 434 15.91229 0.00000 15.91229 0.00000
+ 435 15.91820 0.00000 15.91820 0.00000
+ 436 15.98678 0.00000 15.98678 0.00000
+ 437 16.02955 0.00000 16.02955 0.00000
+ 438 16.18182 0.00000 16.18182 0.00000
+ 439 16.25598 0.00000 16.25598 0.00000
+ 440 16.25851 0.00000 16.25851 0.00000
+ 441 16.26518 0.00000 16.26518 0.00000
+ 442 16.34703 0.00000 16.34703 0.00000
+ 443 16.36251 0.00000 16.36251 0.00000
+ 444 16.43438 0.00000 16.43438 0.00000
+ 445 16.45387 0.00000 16.45387 0.00000
+ 446 16.50532 0.00000 16.50532 0.00000
+ 447 16.52640 0.00000 16.52640 0.00000
+ 448 16.55540 0.00000 16.55540 0.00000
+ 449 16.56198 0.00000 16.56198 0.00000
+ 450 16.68374 0.00000 16.68374 0.00000
+ 451 16.68846 0.00000 16.68846 0.00000
+ 452 16.75223 0.00000 16.75223 0.00000
+ 453 16.80866 0.00000 16.80866 0.00000
+ 454 16.82787 0.00000 16.82787 0.00000
+ 455 16.94174 0.00000 16.94174 0.00000
+ 456 17.01957 0.00000 17.01957 0.00000
+ 457 17.03392 0.00000 17.03392 0.00000
+ 458 17.12358 0.00000 17.12358 0.00000
+ 459 17.15115 0.00000 17.15115 0.00000
+ 460 17.21869 0.00000 17.21869 0.00000
+ 461 17.26790 0.00000 17.26791 0.00000
+ 462 17.28364 0.00000 17.28364 0.00000
+ 463 17.33440 0.00000 17.33440 0.00000
+ 464 17.50032 0.00000 17.50032 0.00000
+
+Fermi level: 6.44889
+
+Gap: 1.690 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.03924 -0.03677 -0.04101
+ 1 Mg -0.00034 -0.02174 0.00808
+ 2 Mg -0.01992 0.01986 -0.14630
+ 3 Mg 0.01021 0.10460 -0.12814
+ 4 Mg 0.00034 0.02174 -0.00808
+ 5 Mg 0.02320 0.11708 0.07455
+ 6 Mg 0.03924 0.03677 0.04101
+ 7 Mg 0.01307 0.05610 -0.05911
+ 8 Mg -0.02044 -0.11662 -0.07607
+ 9 Mg -0.01021 -0.10460 0.12814
+ 10 Mg -0.14256 -0.07317 0.07536
+ 11 Mg 0.01992 -0.01986 0.14630
+ 12 Mg -0.03251 -0.03377 0.07670
+ 13 Mg -0.15224 0.02334 0.08739
+ 14 Mg -0.04985 0.07255 -0.06809
+ 15 Mg 0.03299 -0.13602 -0.03359
+ 16 Mg 0.06971 -0.04211 0.01342
+ 17 Mg 0.00502 0.03098 0.05990
+ 18 Mg -0.01333 0.11091 0.00981
+ 19 Mg 0.00982 0.14325 0.00995
+ 20 Mg 0.05759 -0.00050 0.10417
+ 21 Mg 0.02124 -0.02538 -0.01801
+ 22 Mg -0.08833 0.01334 -0.00998
+ 23 Mg 0.11623 -0.00359 0.09314
+ 24 Mg 0.00695 -0.00520 0.01099
+ 25 Mg 0.01910 0.03220 -0.00426
+ 26 Mg -0.01238 0.01959 -0.00106
+ 27 Mg -0.00982 -0.14325 -0.00995
+ 28 Mg 0.01333 -0.11091 -0.00981
+ 29 Mg -0.06971 0.04211 -0.01342
+ 30 Mg -0.03299 0.13602 0.03359
+ 31 Mg 0.04985 -0.07255 0.06809
+ 32 Mg 0.13774 -0.07960 0.04647
+ 33 Mg -0.01910 -0.03220 0.00426
+ 34 Mg -0.00695 0.00520 -0.01099
+ 35 Mg 0.08833 -0.01334 0.00998
+ 36 Mg -0.02124 0.02538 0.01801
+ 37 Mg -0.05759 0.00050 -0.10417
+ 38 Mg 0.02044 0.11662 0.07607
+ 39 Mg -0.01307 -0.05610 0.05911
+ 40 Mg 0.01238 -0.01959 0.00106
+ 41 Mg -0.02320 -0.11708 -0.07455
+ 42 Mg 0.15224 -0.02334 -0.08739
+ 43 Mg 0.03251 0.03377 -0.07670
+ 44 Mg -0.13774 0.07960 -0.04647
+ 45 Mg 0.14256 0.07317 -0.07536
+ 46 Mg -0.00502 -0.03098 -0.05990
+ 47 Mg -0.11623 0.00359 -0.09314
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.02866 -0.07389 0.03282
+ 50 O 0.05715 -0.02966 -0.00419
+ 51 O 0.05188 -0.01216 0.05658
+ 52 O -0.10423 -0.00175 -0.01054
+ 53 O 0.17267 0.02919 -0.09533
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O -0.03604 0.08315 0.01648
+ 56 O 0.10423 0.00175 0.01054
+ 57 O -0.07646 -0.04014 0.04322
+ 58 O -0.02238 -0.00378 0.01236
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O -0.01058 -0.09103 0.00926
+ 61 O -0.05715 0.02966 0.00419
+ 62 O -0.08419 0.01299 0.04547
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.02866 0.07389 -0.03282
+ 65 O -0.10326 -0.01745 0.05700
+ 66 O 0.01058 0.09103 -0.00926
+ 67 O -0.01423 -0.02864 -0.03455
+ 68 O -0.00455 -0.00602 -0.05217
+ 69 O -0.05188 0.01216 -0.05658
+ 70 O 0.00167 0.00028 -0.00092
+ 71 O 0.03604 -0.08315 -0.01648
+ 72 O -0.03789 -0.08861 -0.09577
+ 73 O 0.03940 0.01191 0.03293
+ 74 O -0.17267 -0.02919 0.09533
+ 75 O -0.06024 0.05886 0.01626
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.04383 -0.02327 0.09228
+ 78 O -0.03940 -0.01191 -0.03293
+ 79 O 0.03789 0.08861 0.09577
+ 80 O 0.02238 0.00378 -0.01236
+ 81 O -0.02400 0.01688 -0.07198
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.02452 0.04347 -0.04090
+ 84 O 0.00455 0.00602 0.05217
+ 85 O 0.01423 0.02864 0.03455
+ 86 O -0.00000 -0.00000 0.00000
+ 87 O 0.10326 0.01745 -0.05700
+ 88 O -0.02452 -0.04347 0.04090
+ 89 O 0.08419 -0.01299 -0.04547
+ 90 O -0.00000 -0.00000 0.00000
+ 91 O -0.00167 -0.00028 0.00092
+ 92 O 0.04383 0.02327 -0.09228
+ 93 O 0.07646 0.04014 -0.04322
+ 94 O 0.06024 -0.05886 -0.01626
+ 95 O 0.02400 -0.01688 0.07198
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO OOMMO
+ O Mgg MOMg O
+ OMg MOMgg MggOMg
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.269659 0.132358 7.785859 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.574068 -2.169816 7.114234 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182226 5.263077 7.788917 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.410634 2.900979 7.063932 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.855343 0.136192 7.829783 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.674998 0.568120 6.329286 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.550933 -2.165981 7.158158 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.011902 -1.730031 5.735202 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.497151 -1.273342 4.276191 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.026817 5.233514 7.880085 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.608808 5.668622 6.456857 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.744776 2.871415 7.155100 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.839976 3.353633 5.666713 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.817145 3.758245 4.266285 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.476402 0.509483 6.453229 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.888926 0.967441 4.996402 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.756342 1.431143 3.543194 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.201228 -1.718000 5.695057 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581509 -1.333537 4.267893 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.010209 -0.818911 2.820733 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.564444 5.675697 6.383110 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.159867 6.243061 5.319195 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.543445 6.533098 3.554519 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.324561 3.307479 5.730923 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.885675 3.471481 4.478672 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.183015 3.988584 2.775552 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.021474 1.009428 4.977808 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.447660 1.399946 3.583846 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855941 1.914572 2.136686 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.193792 -0.850108 2.861385 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.548525 -0.386406 1.408177 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.038952 0.071553 -0.048650 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.211801 6.119002 4.988093 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.901741 6.760567 3.629027 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.166949 7.277670 1.925907 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.262171 4.216054 2.850060 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.878593 4.506091 1.085384 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.845718 5.073454 0.021469 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.934601 1.854377 2.128388 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.449353 2.311066 0.669377 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.728328 -0.428393 1.426771 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.112449 0.012915 0.075293 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.213932 6.990906 2.138294 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.558702 7.395518 0.737866 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.819276 4.630149 1.416486 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.327534 5.080530 -0.052278 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.548575 2.299035 0.709522 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.706516 7.441672 0.673656 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305107 -0.207138 4.617108 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.483517 7.775529 3.930486 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.276570 4.968057 4.545249 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.083460 2.615115 3.930177 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.796146 -0.134573 4.590630 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.750470 7.558060 3.864961 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.947617 8.134036 2.474401 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.269258 8.536245 1.118577 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.536545 4.969593 4.524956 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.059316 2.783747 3.869997 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.547560 2.973622 2.474093 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.091418 3.504632 1.067245 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867657 0.788173 1.787471 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.857343 1.159103 0.365503 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.659409 7.965404 2.534582 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.951106 8.738383 0.952719 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.677030 6.394579 8.141153 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.557845 5.781094 1.859330 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015896 6.246189 0.355613 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.469195 3.191091 2.539618 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.049421 3.594352 1.190063 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.593222 1.299648 8.240767 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.233596 0.715608 1.813949 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.714157 1.224579 0.362174 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.487164 6.370236 8.234948 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.281679 6.834845 6.703251 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.669304 7.154799 5.214516 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.255270 5.779558 1.879623 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.852819 6.188571 0.528517 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.478987 1.278826 8.009273 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.197871 1.739914 6.802864 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.669831 2.010768 5.451860 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.419892 -0.578067 6.039076 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.958463 6.855666 6.934745 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.372692 7.244519 5.337334 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.297171 4.502962 6.048966 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.049713 1.764257 6.709069 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.550533 2.212907 5.286002 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.723294 -0.643544 6.042404 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.865907 4.560581 5.876062 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:15:12 45.992875 -3.36 +0.0000
+iter: 2 19:15:16 45.992364 -4.38 -3.51 +0.0000
+iter: 3 19:15:21 45.992387c -5.39 -3.52 +0.0000
+iter: 4 19:15:25 45.993153c -5.42 -3.53 +0.0000
+iter: 5 19:15:30 45.993167c -5.71 -3.95 +0.0000
+iter: 6 19:15:34 45.993210c -6.62 -4.18c +0.0000
+iter: 7 19:15:39 45.993203c -6.97 -4.37c +0.0000
+iter: 8 19:15:43 45.993217c -7.24 -4.44c +0.0000
+iter: 9 19:15:48 45.993215c -7.49c -4.92c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (1.409081, -8.956549, -0.189931) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1308.086092
+Potential: +1818.526771
+External: +0.000000
+XC: -473.343044
+Entropy (-ST): -0.001374
+Local: +8.896267
+SIC: +0.000000
+--------------------------
+Free energy: +45.992528
+Extrapolated: +45.993215
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.22969 1.00000 -71.22969 1.00000
+ 1 -66.95272 1.00000 -66.95272 1.00000
+ 2 -66.95265 1.00000 -66.95265 1.00000
+ 3 -66.89597 1.00000 -66.89597 1.00000
+ 4 -66.89538 1.00000 -66.89538 1.00000
+ 5 -66.89525 1.00000 -66.89525 1.00000
+ 6 -66.89469 1.00000 -66.89469 1.00000
+ 7 -66.83053 1.00000 -66.83053 1.00000
+ 8 -66.82946 1.00000 -66.82946 1.00000
+ 9 -66.82868 1.00000 -66.82868 1.00000
+ 10 -66.82801 1.00000 -66.82801 1.00000
+ 11 -66.79841 1.00000 -66.79841 1.00000
+ 12 -66.79758 1.00000 -66.79758 1.00000
+ 13 -66.79729 1.00000 -66.79729 1.00000
+ 14 -66.79704 1.00000 -66.79704 1.00000
+ 15 -66.77376 1.00000 -66.77376 1.00000
+ 16 -66.77358 1.00000 -66.77358 1.00000
+ 17 -66.77302 1.00000 -66.77302 1.00000
+ 18 -66.77301 1.00000 -66.77301 1.00000
+ 19 -66.69902 1.00000 -66.69902 1.00000
+ 20 -66.69751 1.00000 -66.69751 1.00000
+ 21 -66.69717 1.00000 -66.69717 1.00000
+ 22 -66.69617 1.00000 -66.69617 1.00000
+ 23 -66.67802 1.00000 -66.67802 1.00000
+ 24 -66.67753 1.00000 -66.67753 1.00000
+ 25 -66.67698 1.00000 -66.67698 1.00000
+ 26 -66.67692 1.00000 -66.67692 1.00000
+ 27 -66.67438 1.00000 -66.67438 1.00000
+ 28 -66.67421 1.00000 -66.67421 1.00000
+ 29 -66.67249 1.00000 -66.67249 1.00000
+ 30 -66.67222 1.00000 -66.67222 1.00000
+ 31 -66.51620 1.00000 -66.51620 1.00000
+ 32 -66.51579 1.00000 -66.51579 1.00000
+ 33 -66.51528 1.00000 -66.51528 1.00000
+ 34 -66.51526 1.00000 -66.51526 1.00000
+ 35 -66.48418 1.00000 -66.48418 1.00000
+ 36 -66.48364 1.00000 -66.48364 1.00000
+ 37 -66.48321 1.00000 -66.48321 1.00000
+ 38 -66.48313 1.00000 -66.48313 1.00000
+ 39 -66.48136 1.00000 -66.48136 1.00000
+ 40 -66.48119 1.00000 -66.48119 1.00000
+ 41 -66.42714 1.00000 -66.42714 1.00000
+ 42 -66.42687 1.00000 -66.42687 1.00000
+ 43 -66.36636 1.00000 -66.36636 1.00000
+ 44 -66.36627 1.00000 -66.36627 1.00000
+ 45 -66.35237 1.00000 -66.35237 1.00000
+ 46 -66.35171 1.00000 -66.35171 1.00000
+ 47 -66.34955 1.00000 -66.34955 1.00000
+ 48 -66.34933 1.00000 -66.34933 1.00000
+ 49 -37.95840 1.00000 -37.95840 1.00000
+ 50 -37.95323 1.00000 -37.95323 1.00000
+ 51 -37.95187 1.00000 -37.95187 1.00000
+ 52 -33.76997 1.00000 -33.76997 1.00000
+ 53 -33.76830 1.00000 -33.76830 1.00000
+ 54 -33.71464 1.00000 -33.71464 1.00000
+ 55 -33.71213 1.00000 -33.71213 1.00000
+ 56 -33.71150 1.00000 -33.71150 1.00000
+ 57 -33.71137 1.00000 -33.71137 1.00000
+ 58 -33.66634 1.00000 -33.66634 1.00000
+ 59 -33.66624 1.00000 -33.66624 1.00000
+ 60 -33.66508 1.00000 -33.66508 1.00000
+ 61 -33.66390 1.00000 -33.66390 1.00000
+ 62 -33.61587 1.00000 -33.61587 1.00000
+ 63 -33.61101 1.00000 -33.61101 1.00000
+ 64 -33.61089 1.00000 -33.61089 1.00000
+ 65 -33.60977 1.00000 -33.60977 1.00000
+ 66 -33.60967 1.00000 -33.60967 1.00000
+ 67 -33.60942 1.00000 -33.60942 1.00000
+ 68 -33.60922 1.00000 -33.60922 1.00000
+ 69 -33.60574 1.00000 -33.60574 1.00000
+ 70 -33.59497 1.00000 -33.59497 1.00000
+ 71 -33.59047 1.00000 -33.59047 1.00000
+ 72 -33.58707 1.00000 -33.58707 1.00000
+ 73 -33.58625 1.00000 -33.58625 1.00000
+ 74 -33.57598 1.00000 -33.57598 1.00000
+ 75 -33.57435 1.00000 -33.57435 1.00000
+ 76 -33.57045 1.00000 -33.57045 1.00000
+ 77 -33.56872 1.00000 -33.56872 1.00000
+ 78 -33.56263 1.00000 -33.56263 1.00000
+ 79 -33.56150 1.00000 -33.56150 1.00000
+ 80 -33.55246 1.00000 -33.55246 1.00000
+ 81 -33.54893 1.00000 -33.54893 1.00000
+ 82 -33.54851 1.00000 -33.54851 1.00000
+ 83 -33.54709 1.00000 -33.54709 1.00000
+ 84 -33.54547 1.00000 -33.54547 1.00000
+ 85 -33.54061 1.00000 -33.54061 1.00000
+ 86 -33.53609 1.00000 -33.53609 1.00000
+ 87 -33.53556 1.00000 -33.53556 1.00000
+ 88 -33.53518 1.00000 -33.53518 1.00000
+ 89 -33.53130 1.00000 -33.53130 1.00000
+ 90 -33.52828 1.00000 -33.52828 1.00000
+ 91 -33.52669 1.00000 -33.52669 1.00000
+ 92 -33.52301 1.00000 -33.52301 1.00000
+ 93 -33.52293 1.00000 -33.52293 1.00000
+ 94 -33.51776 1.00000 -33.51776 1.00000
+ 95 -33.51537 1.00000 -33.51537 1.00000
+ 96 -33.51521 1.00000 -33.51521 1.00000
+ 97 -33.51432 1.00000 -33.51432 1.00000
+ 98 -33.50099 1.00000 -33.50099 1.00000
+ 99 -33.49901 1.00000 -33.49901 1.00000
+ 100 -33.49681 1.00000 -33.49681 1.00000
+ 101 -33.49573 1.00000 -33.49573 1.00000
+ 102 -33.48951 1.00000 -33.48951 1.00000
+ 103 -33.48804 1.00000 -33.48804 1.00000
+ 104 -33.48451 1.00000 -33.48451 1.00000
+ 105 -33.48425 1.00000 -33.48425 1.00000
+ 106 -33.46865 1.00000 -33.46865 1.00000
+ 107 -33.46532 1.00000 -33.46532 1.00000
+ 108 -33.46122 1.00000 -33.46122 1.00000
+ 109 -33.46115 1.00000 -33.46115 1.00000
+ 110 -33.45448 1.00000 -33.45448 1.00000
+ 111 -33.45098 1.00000 -33.45098 1.00000
+ 112 -33.44656 1.00000 -33.44656 1.00000
+ 113 -33.44311 1.00000 -33.44311 1.00000
+ 114 -33.44273 1.00000 -33.44273 1.00000
+ 115 -33.44009 1.00000 -33.44009 1.00000
+ 116 -33.43987 1.00000 -33.43987 1.00000
+ 117 -33.43974 1.00000 -33.43974 1.00000
+ 118 -33.43568 1.00000 -33.43568 1.00000
+ 119 -33.43283 1.00000 -33.43283 1.00000
+ 120 -33.42416 1.00000 -33.42416 1.00000
+ 121 -33.42254 1.00000 -33.42254 1.00000
+ 122 -33.42195 1.00000 -33.42195 1.00000
+ 123 -33.41936 1.00000 -33.41936 1.00000
+ 124 -33.41752 1.00000 -33.41752 1.00000
+ 125 -33.41507 1.00000 -33.41507 1.00000
+ 126 -33.41000 1.00000 -33.41000 1.00000
+ 127 -33.40993 1.00000 -33.40993 1.00000
+ 128 -33.40815 1.00000 -33.40815 1.00000
+ 129 -33.40702 1.00000 -33.40702 1.00000
+ 130 -33.40382 1.00000 -33.40382 1.00000
+ 131 -33.39808 1.00000 -33.39808 1.00000
+ 132 -33.39714 1.00000 -33.39714 1.00000
+ 133 -33.39678 1.00000 -33.39678 1.00000
+ 134 -33.39444 1.00000 -33.39444 1.00000
+ 135 -33.39442 1.00000 -33.39442 1.00000
+ 136 -33.39356 1.00000 -33.39356 1.00000
+ 137 -33.39247 1.00000 -33.39247 1.00000
+ 138 -33.38405 1.00000 -33.38405 1.00000
+ 139 -33.38169 1.00000 -33.38169 1.00000
+ 140 -33.38062 1.00000 -33.38062 1.00000
+ 141 -33.37878 1.00000 -33.37878 1.00000
+ 142 -33.25821 1.00000 -33.25821 1.00000
+ 143 -33.25678 1.00000 -33.25678 1.00000
+ 144 -33.25654 1.00000 -33.25654 1.00000
+ 145 -33.25558 1.00000 -33.25558 1.00000
+ 146 -33.25174 1.00000 -33.25174 1.00000
+ 147 -33.25034 1.00000 -33.25034 1.00000
+ 148 -33.24914 1.00000 -33.24914 1.00000
+ 149 -33.24885 1.00000 -33.24885 1.00000
+ 150 -33.24809 1.00000 -33.24809 1.00000
+ 151 -33.24790 1.00000 -33.24790 1.00000
+ 152 -33.24790 1.00000 -33.24790 1.00000
+ 153 -33.24757 1.00000 -33.24757 1.00000
+ 154 -33.23159 1.00000 -33.23159 1.00000
+ 155 -33.23105 1.00000 -33.23105 1.00000
+ 156 -33.23075 1.00000 -33.23075 1.00000
+ 157 -33.23046 1.00000 -33.23046 1.00000
+ 158 -33.22943 1.00000 -33.22943 1.00000
+ 159 -33.22931 1.00000 -33.22931 1.00000
+ 160 -33.22533 1.00000 -33.22533 1.00000
+ 161 -33.22502 1.00000 -33.22502 1.00000
+ 162 -33.22462 1.00000 -33.22462 1.00000
+ 163 -33.22437 1.00000 -33.22437 1.00000
+ 164 -33.22222 1.00000 -33.22222 1.00000
+ 165 -33.22208 1.00000 -33.22208 1.00000
+ 166 -33.20586 1.00000 -33.20586 1.00000
+ 167 -33.20565 1.00000 -33.20565 1.00000
+ 168 -33.20556 1.00000 -33.20556 1.00000
+ 169 -33.20508 1.00000 -33.20508 1.00000
+ 170 -33.20407 1.00000 -33.20407 1.00000
+ 171 -33.20365 1.00000 -33.20365 1.00000
+ 172 -33.17467 1.00000 -33.17467 1.00000
+ 173 -33.17422 1.00000 -33.17422 1.00000
+ 174 -33.16961 1.00000 -33.16961 1.00000
+ 175 -33.16944 1.00000 -33.16944 1.00000
+ 176 -33.15006 1.00000 -33.15006 1.00000
+ 177 -33.14954 1.00000 -33.14954 1.00000
+ 178 -33.11096 1.00000 -33.11096 1.00000
+ 179 -33.11047 1.00000 -33.11047 1.00000
+ 180 -33.10773 1.00000 -33.10773 1.00000
+ 181 -33.10639 1.00000 -33.10639 1.00000
+ 182 -33.10006 1.00000 -33.10006 1.00000
+ 183 -33.09977 1.00000 -33.09977 1.00000
+ 184 -33.09698 1.00000 -33.09698 1.00000
+ 185 -33.09535 1.00000 -33.09535 1.00000
+ 186 -33.08997 1.00000 -33.08997 1.00000
+ 187 -33.08971 1.00000 -33.08971 1.00000
+ 188 -33.08882 1.00000 -33.08882 1.00000
+ 189 -33.08827 1.00000 -33.08827 1.00000
+ 190 -33.08348 1.00000 -33.08348 1.00000
+ 191 -33.08246 1.00000 -33.08246 1.00000
+ 192 -33.08075 1.00000 -33.08075 1.00000
+ 193 -33.07989 1.00000 -33.07989 1.00000
+ 194 -33.07461 1.00000 -33.07461 1.00000
+ 195 -33.07447 1.00000 -33.07447 1.00000
+ 196 -14.36230 1.00000 -14.36230 1.00000
+ 197 -13.96131 1.00000 -13.96131 1.00000
+ 198 -13.91472 1.00000 -13.91472 1.00000
+ 199 -13.89339 1.00000 -13.89339 1.00000
+ 200 -13.87310 1.00000 -13.87310 1.00000
+ 201 -13.85586 1.00000 -13.85586 1.00000
+ 202 -13.82344 1.00000 -13.82344 1.00000
+ 203 -13.79983 1.00000 -13.79983 1.00000
+ 204 -13.73682 1.00000 -13.73682 1.00000
+ 205 -13.73080 1.00000 -13.73080 1.00000
+ 206 -13.71087 1.00000 -13.71087 1.00000
+ 207 -13.70023 1.00000 -13.70023 1.00000
+ 208 -13.65910 1.00000 -13.65910 1.00000
+ 209 -13.58279 1.00000 -13.58279 1.00000
+ 210 -13.56840 1.00000 -13.56840 1.00000
+ 211 -13.54349 1.00000 -13.54349 1.00000
+ 212 -13.50378 1.00000 -13.50378 1.00000
+ 213 -13.45140 1.00000 -13.45140 1.00000
+ 214 -13.38667 1.00000 -13.38667 1.00000
+ 215 -13.36212 1.00000 -13.36212 1.00000
+ 216 -13.33665 1.00000 -13.33665 1.00000
+ 217 -13.33077 1.00000 -13.33077 1.00000
+ 218 -13.32643 1.00000 -13.32643 1.00000
+ 219 -13.31386 1.00000 -13.31386 1.00000
+ 220 -13.31056 1.00000 -13.31056 1.00000
+ 221 -13.30482 1.00000 -13.30482 1.00000
+ 222 -13.28963 1.00000 -13.28963 1.00000
+ 223 -13.28042 1.00000 -13.28042 1.00000
+ 224 -13.25062 1.00000 -13.25062 1.00000
+ 225 -13.24442 1.00000 -13.24442 1.00000
+ 226 -13.19074 1.00000 -13.19074 1.00000
+ 227 -13.18002 1.00000 -13.18002 1.00000
+ 228 -13.16695 1.00000 -13.16695 1.00000
+ 229 -13.14507 1.00000 -13.14507 1.00000
+ 230 -13.13713 1.00000 -13.13713 1.00000
+ 231 -13.12898 1.00000 -13.12898 1.00000
+ 232 -13.09796 1.00000 -13.09796 1.00000
+ 233 -13.09425 1.00000 -13.09425 1.00000
+ 234 -13.07708 1.00000 -13.07708 1.00000
+ 235 -13.06937 1.00000 -13.06937 1.00000
+ 236 -13.05558 1.00000 -13.05558 1.00000
+ 237 -13.05443 1.00000 -13.05443 1.00000
+ 238 -13.04256 1.00000 -13.04256 1.00000
+ 239 -12.98801 1.00000 -12.98801 1.00000
+ 240 -12.95195 1.00000 -12.95195 1.00000
+ 241 -12.93124 1.00000 -12.93124 1.00000
+ 242 -12.88649 1.00000 -12.88649 1.00000
+ 243 0.47669 1.00000 0.47669 1.00000
+ 244 0.49603 1.00000 0.49603 1.00000
+ 245 0.49864 1.00000 0.49864 1.00000
+ 246 0.61698 1.00000 0.61698 1.00000
+ 247 0.62643 1.00000 0.62643 1.00000
+ 248 1.00479 1.00000 1.00479 1.00000
+ 249 1.01120 1.00000 1.01120 1.00000
+ 250 1.01144 1.00000 1.01144 1.00000
+ 251 1.24380 1.00000 1.24380 1.00000
+ 252 1.25527 1.00000 1.25527 1.00000
+ 253 1.41558 1.00000 1.41558 1.00000
+ 254 1.42796 1.00000 1.42796 1.00000
+ 255 1.42803 1.00000 1.42803 1.00000
+ 256 1.51539 1.00000 1.51539 1.00000
+ 257 1.52640 1.00000 1.52640 1.00000
+ 258 1.56540 1.00000 1.56540 1.00000
+ 259 1.58221 1.00000 1.58221 1.00000
+ 260 1.62103 1.00000 1.62103 1.00000
+ 261 1.63514 1.00000 1.63514 1.00000
+ 262 1.64660 1.00000 1.64660 1.00000
+ 263 1.66087 1.00000 1.66087 1.00000
+ 264 1.68893 1.00000 1.68893 1.00000
+ 265 1.69345 1.00000 1.69345 1.00000
+ 266 1.70613 1.00000 1.70613 1.00000
+ 267 1.75639 1.00000 1.75639 1.00000
+ 268 1.76576 1.00000 1.76576 1.00000
+ 269 1.78069 1.00000 1.78069 1.00000
+ 270 1.79116 1.00000 1.79116 1.00000
+ 271 1.83063 1.00000 1.83063 1.00000
+ 272 1.84719 1.00000 1.84719 1.00000
+ 273 1.90654 1.00000 1.90654 1.00000
+ 274 1.91471 1.00000 1.91471 1.00000
+ 275 1.94485 1.00000 1.94485 1.00000
+ 276 2.04603 1.00000 2.04603 1.00000
+ 277 2.10297 1.00000 2.10297 1.00000
+ 278 2.10583 1.00000 2.10583 1.00000
+ 279 2.18848 1.00000 2.18848 1.00000
+ 280 2.20861 1.00000 2.20861 1.00000
+ 281 2.25168 1.00000 2.25168 1.00000
+ 282 2.26745 1.00000 2.26745 1.00000
+ 283 2.31496 1.00000 2.31496 1.00000
+ 284 2.40583 1.00000 2.40583 1.00000
+ 285 2.43870 1.00000 2.43870 1.00000
+ 286 2.49359 1.00000 2.49359 1.00000
+ 287 2.52028 1.00000 2.52028 1.00000
+ 288 2.55213 1.00000 2.55213 1.00000
+ 289 2.58986 1.00000 2.58986 1.00000
+ 290 2.60304 1.00000 2.60304 1.00000
+ 291 2.65459 1.00000 2.65459 1.00000
+ 292 2.67975 1.00000 2.67975 1.00000
+ 293 2.74305 1.00000 2.74305 1.00000
+ 294 2.75763 1.00000 2.75763 1.00000
+ 295 2.81512 1.00000 2.81512 1.00000
+ 296 2.88702 1.00000 2.88702 1.00000
+ 297 2.89847 1.00000 2.89847 1.00000
+ 298 2.94019 1.00000 2.94019 1.00000
+ 299 3.01122 1.00000 3.01122 1.00000
+ 300 3.06008 1.00000 3.06008 1.00000
+ 301 3.06675 1.00000 3.06675 1.00000
+ 302 3.17111 1.00000 3.17111 1.00000
+ 303 3.25003 1.00000 3.25003 1.00000
+ 304 3.28486 1.00000 3.28486 1.00000
+ 305 3.40961 1.00000 3.40961 1.00000
+ 306 3.43047 1.00000 3.43047 1.00000
+ 307 3.45541 1.00000 3.45541 1.00000
+ 308 3.46934 1.00000 3.46934 1.00000
+ 309 3.48323 1.00000 3.48323 1.00000
+ 310 3.61206 1.00000 3.61206 1.00000
+ 311 3.63050 1.00000 3.63050 1.00000
+ 312 3.64328 1.00000 3.64328 1.00000
+ 313 3.78259 1.00000 3.78259 1.00000
+ 314 3.99622 1.00000 3.99622 1.00000
+ 315 4.02909 1.00000 4.02909 1.00000
+ 316 4.04968 1.00000 4.04968 1.00000
+ 317 4.08042 1.00000 4.08042 1.00000
+ 318 4.11139 1.00000 4.11139 1.00000
+ 319 4.11975 1.00000 4.11975 1.00000
+ 320 4.13533 1.00000 4.13533 1.00000
+ 321 4.14810 1.00000 4.14810 1.00000
+ 322 4.17026 1.00000 4.17026 1.00000
+ 323 4.17988 1.00000 4.17988 1.00000
+ 324 4.19867 1.00000 4.19867 1.00000
+ 325 4.22947 1.00000 4.22947 1.00000
+ 326 4.26205 1.00000 4.26205 1.00000
+ 327 4.26744 1.00000 4.26744 1.00000
+ 328 4.33565 1.00000 4.33565 1.00000
+ 329 4.37585 1.00000 4.37585 1.00000
+ 330 4.37610 1.00000 4.37610 1.00000
+ 331 4.38738 1.00000 4.38738 1.00000
+ 332 4.39590 1.00000 4.39590 1.00000
+ 333 4.39929 1.00000 4.39929 1.00000
+ 334 4.41064 1.00000 4.41064 1.00000
+ 335 4.42059 1.00000 4.42059 1.00000
+ 336 4.46376 1.00000 4.46376 1.00000
+ 337 4.46917 1.00000 4.46917 1.00000
+ 338 4.47739 1.00000 4.47739 1.00000
+ 339 4.50169 1.00000 4.50169 1.00000
+ 340 4.51056 1.00000 4.51056 1.00000
+ 341 4.56005 1.00000 4.56005 1.00000
+ 342 4.56253 1.00000 4.56253 1.00000
+ 343 4.57783 1.00000 4.57783 1.00000
+ 344 4.58157 1.00000 4.58157 1.00000
+ 345 4.58773 1.00000 4.58773 1.00000
+ 346 4.59844 1.00000 4.59844 1.00000
+ 347 4.61290 1.00000 4.61290 1.00000
+ 348 4.62148 1.00000 4.62148 1.00000
+ 349 4.64107 1.00000 4.64107 1.00000
+ 350 4.68388 1.00000 4.68388 1.00000
+ 351 4.69959 1.00000 4.69959 1.00000
+ 352 4.71913 1.00000 4.71913 1.00000
+ 353 4.72527 1.00000 4.72527 1.00000
+ 354 4.73836 1.00000 4.73836 1.00000
+ 355 4.78759 1.00000 4.78759 1.00000
+ 356 4.79913 1.00000 4.79913 1.00000
+ 357 4.81361 1.00000 4.81361 1.00000
+ 358 4.81538 1.00000 4.81538 1.00000
+ 359 4.82779 1.00000 4.82779 1.00000
+ 360 4.86252 1.00000 4.86252 1.00000
+ 361 4.86401 1.00000 4.86401 1.00000
+ 362 4.89332 1.00000 4.89332 1.00000
+ 363 4.97118 1.00000 4.97118 1.00000
+ 364 4.99060 1.00000 4.99060 1.00000
+ 365 5.00038 1.00000 5.00038 1.00000
+ 366 5.00727 1.00000 5.00727 1.00000
+ 367 5.02278 1.00000 5.02278 1.00000
+ 368 5.04078 1.00000 5.04078 1.00000
+ 369 5.06420 1.00000 5.06420 1.00000
+ 370 5.11926 1.00000 5.11926 1.00000
+ 371 5.13442 1.00000 5.13442 1.00000
+ 372 5.13529 1.00000 5.13529 1.00000
+ 373 5.22259 1.00000 5.22259 1.00000
+ 374 5.24318 0.99999 5.24318 0.99999
+ 375 5.26652 0.99999 5.26652 0.99999
+ 376 5.26926 0.99999 5.26926 0.99999
+ 377 5.31179 0.99999 5.31179 0.99999
+ 378 5.32171 0.99999 5.32171 0.99999
+ 379 5.37817 0.99998 5.37817 0.99998
+ 380 5.45859 0.99996 5.45859 0.99996
+ 381 5.48719 0.99994 5.48719 0.99994
+ 382 5.51124 0.99992 5.51124 0.99992
+ 383 5.52692 0.99991 5.52692 0.99991
+ 384 7.25786 0.00034 7.25786 0.00034
+ 385 9.54034 0.00000 9.54034 0.00000
+ 386 10.89463 0.00000 10.89463 0.00000
+ 387 11.03451 0.00000 11.03451 0.00000
+ 388 11.04856 0.00000 11.04856 0.00000
+ 389 11.67489 0.00000 11.67489 0.00000
+ 390 12.13252 0.00000 12.13252 0.00000
+ 391 12.20977 0.00000 12.20977 0.00000
+ 392 12.35642 0.00000 12.35642 0.00000
+ 393 12.42844 0.00000 12.42844 0.00000
+ 394 12.50970 0.00000 12.50970 0.00000
+ 395 12.56422 0.00000 12.56422 0.00000
+ 396 12.59079 0.00000 12.59079 0.00000
+ 397 12.61714 0.00000 12.61714 0.00000
+ 398 12.83796 0.00000 12.83796 0.00000
+ 399 12.84747 0.00000 12.84747 0.00000
+ 400 13.01208 0.00000 13.01208 0.00000
+ 401 13.21193 0.00000 13.21193 0.00000
+ 402 13.24783 0.00000 13.24783 0.00000
+ 403 13.53512 0.00000 13.53512 0.00000
+ 404 13.58814 0.00000 13.58814 0.00000
+ 405 13.77018 0.00000 13.77018 0.00000
+ 406 13.84197 0.00000 13.84197 0.00000
+ 407 13.85013 0.00000 13.85013 0.00000
+ 408 13.99973 0.00000 13.99973 0.00000
+ 409 14.00316 0.00000 14.00316 0.00000
+ 410 14.00610 0.00000 14.00610 0.00000
+ 411 14.11978 0.00000 14.11978 0.00000
+ 412 14.21466 0.00000 14.21466 0.00000
+ 413 14.42301 0.00000 14.42301 0.00000
+ 414 14.42665 0.00000 14.42665 0.00000
+ 415 14.44083 0.00000 14.44083 0.00000
+ 416 14.61980 0.00000 14.61980 0.00000
+ 417 14.64688 0.00000 14.64688 0.00000
+ 418 14.84332 0.00000 14.84332 0.00000
+ 419 14.85926 0.00000 14.85926 0.00000
+ 420 14.96706 0.00000 14.96706 0.00000
+ 421 15.00485 0.00000 15.00485 0.00000
+ 422 15.03843 0.00000 15.03843 0.00000
+ 423 15.05922 0.00000 15.05922 0.00000
+ 424 15.16404 0.00000 15.16404 0.00000
+ 425 15.24693 0.00000 15.24693 0.00000
+ 426 15.33064 0.00000 15.33064 0.00000
+ 427 15.42238 0.00000 15.42238 0.00000
+ 428 15.42949 0.00000 15.42949 0.00000
+ 429 15.48309 0.00000 15.48309 0.00000
+ 430 15.49425 0.00000 15.49425 0.00000
+ 431 15.55030 0.00000 15.55030 0.00000
+ 432 15.65832 0.00000 15.65832 0.00000
+ 433 15.74650 0.00000 15.74650 0.00000
+ 434 15.89274 0.00000 15.89274 0.00000
+ 435 15.90922 0.00000 15.90922 0.00000
+ 436 15.99377 0.00000 15.99377 0.00000
+ 437 16.03417 0.00000 16.03417 0.00000
+ 438 16.18218 0.00000 16.18218 0.00000
+ 439 16.26349 0.00000 16.26349 0.00000
+ 440 16.27148 0.00000 16.27148 0.00000
+ 441 16.29391 0.00000 16.29391 0.00000
+ 442 16.34739 0.00000 16.34739 0.00000
+ 443 16.36268 0.00000 16.36268 0.00000
+ 444 16.44410 0.00000 16.44410 0.00000
+ 445 16.44833 0.00000 16.44833 0.00000
+ 446 16.50490 0.00000 16.50490 0.00000
+ 447 16.53359 0.00000 16.53359 0.00000
+ 448 16.56270 0.00000 16.56270 0.00000
+ 449 16.57616 0.00000 16.57616 0.00000
+ 450 16.69711 0.00000 16.69711 0.00000
+ 451 16.69978 0.00000 16.69978 0.00000
+ 452 16.72612 0.00000 16.72612 0.00000
+ 453 16.81283 0.00000 16.81283 0.00000
+ 454 16.83292 0.00000 16.83292 0.00000
+ 455 16.94855 0.00000 16.94855 0.00000
+ 456 17.02865 0.00000 17.02865 0.00000
+ 457 17.02881 0.00000 17.02881 0.00000
+ 458 17.12586 0.00000 17.12586 0.00000
+ 459 17.14972 0.00000 17.14972 0.00000
+ 460 17.21055 0.00000 17.21055 0.00000
+ 461 17.22663 0.00000 17.22663 0.00000
+ 462 17.27226 0.00000 17.27226 0.00000
+ 463 17.33266 0.00000 17.33266 0.00000
+ 464 17.48211 0.00000 17.48211 0.00000
+
+Fermi level: 6.46006
+
+Gap: 1.731 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.06139 -0.03649 -0.02143
+ 1 Mg 0.00161 -0.00815 0.00556
+ 2 Mg -0.01352 0.00404 -0.08310
+ 3 Mg 0.00316 0.06731 -0.06922
+ 4 Mg -0.00161 0.00815 -0.00556
+ 5 Mg 0.00356 0.09228 0.08827
+ 6 Mg 0.06139 0.03649 0.02143
+ 7 Mg 0.00971 0.05628 -0.08613
+ 8 Mg -0.04792 -0.09977 -0.06378
+ 9 Mg -0.00316 -0.06731 0.06922
+ 10 Mg -0.08399 -0.04075 0.04231
+ 11 Mg 0.01352 -0.00404 0.08310
+ 12 Mg 0.00144 -0.00011 0.02439
+ 13 Mg -0.08736 0.01178 0.05229
+ 14 Mg -0.06840 0.10629 -0.09136
+ 15 Mg 0.01282 -0.09273 -0.03196
+ 16 Mg 0.09045 -0.03935 0.03084
+ 17 Mg -0.02220 0.02236 0.06758
+ 18 Mg -0.01187 0.05226 -0.00549
+ 19 Mg 0.00937 0.09648 0.01972
+ 20 Mg 0.02595 -0.00492 0.04550
+ 21 Mg 0.06052 -0.05358 -0.09134
+ 22 Mg -0.01951 -0.00295 -0.01442
+ 23 Mg 0.06308 0.00434 0.05574
+ 24 Mg -0.03583 0.06887 -0.04382
+ 25 Mg 0.09231 0.07941 0.00697
+ 26 Mg -0.00587 0.00743 -0.00321
+ 27 Mg -0.00937 -0.09648 -0.01972
+ 28 Mg 0.01187 -0.05226 0.00549
+ 29 Mg -0.09045 0.03935 -0.03084
+ 30 Mg -0.01282 0.09273 0.03196
+ 31 Mg 0.06840 -0.10629 0.09136
+ 32 Mg 0.07596 -0.05394 0.02554
+ 33 Mg -0.09231 -0.07941 -0.00697
+ 34 Mg 0.03583 -0.06887 0.04382
+ 35 Mg 0.01951 0.00295 0.01442
+ 36 Mg -0.06052 0.05358 0.09134
+ 37 Mg -0.02595 0.00492 -0.04550
+ 38 Mg 0.04792 0.09977 0.06378
+ 39 Mg -0.00971 -0.05628 0.08613
+ 40 Mg 0.00587 -0.00743 0.00321
+ 41 Mg -0.00356 -0.09228 -0.08827
+ 42 Mg 0.08736 -0.01178 -0.05229
+ 43 Mg -0.00144 0.00011 -0.02439
+ 44 Mg -0.07596 0.05394 -0.02554
+ 45 Mg 0.08399 0.04075 -0.04231
+ 46 Mg 0.02220 -0.02236 -0.06758
+ 47 Mg -0.06308 -0.00434 -0.05574
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.02395 -0.02218 0.05308
+ 50 O 0.15868 0.04822 0.02532
+ 51 O 0.07286 -0.02136 0.06524
+ 52 O -0.05817 -0.00797 0.00096
+ 53 O 0.09780 0.01653 -0.05399
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O -0.05014 0.08400 0.01780
+ 56 O 0.05817 0.00797 -0.00096
+ 57 O -0.04226 -0.02588 0.01247
+ 58 O -0.04198 -0.00710 0.02318
+ 59 O 0.00000 0.00000 0.00000
+ 60 O -0.01851 -0.09560 0.02010
+ 61 O -0.15868 -0.04822 -0.02532
+ 62 O -0.03802 0.01232 0.03185
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.02395 0.02218 -0.05308
+ 65 O -0.10676 -0.01805 0.05894
+ 66 O 0.01851 0.09560 -0.02010
+ 67 O -0.07038 0.06962 -0.10618
+ 68 O 0.01797 -0.01541 -0.00686
+ 69 O -0.07286 0.02136 -0.06524
+ 70 O 0.00534 0.00090 -0.00295
+ 71 O 0.05014 -0.08400 -0.01780
+ 72 O -0.04111 -0.07823 -0.09842
+ 73 O 0.01076 0.02026 -0.00900
+ 74 O -0.09780 -0.01653 0.05399
+ 75 O -0.06155 0.00773 -0.00588
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.03190 -0.00725 0.04876
+ 78 O -0.01076 -0.02026 0.00900
+ 79 O 0.04111 0.07823 0.09842
+ 80 O 0.04198 0.00710 -0.02318
+ 81 O -0.02301 0.02979 -0.09276
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.07060 -0.00947 -0.15189
+ 84 O -0.01797 0.01541 0.00686
+ 85 O 0.07038 -0.06962 0.10618
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O 0.10676 0.01805 -0.05894
+ 88 O -0.07060 0.00947 0.15189
+ 89 O 0.03802 -0.01232 -0.03185
+ 90 O 0.00000 0.00000 0.00000
+ 91 O -0.00534 -0.00090 0.00295
+ 92 O 0.03190 0.00725 -0.04876
+ 93 O 0.04226 0.02588 -0.01247
+ 94 O 0.06155 -0.00773 0.00588
+ 95 O 0.02301 -0.02979 0.09276
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO OOMMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.268927 0.132479 7.784421 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.573844 -2.170250 7.114360 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.184636 5.264648 7.784336 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.408600 2.903856 7.059389 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.855119 0.136627 7.829657 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.671852 0.572405 6.328628 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.550202 -2.166102 7.159596 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.010014 -1.729871 5.734056 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.493946 -1.276554 4.273343 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.028851 5.230637 7.884628 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.612994 5.666453 6.461163 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.747185 2.869845 7.159682 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.839396 3.354047 5.667285 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.810937 3.758657 4.267717 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.476241 0.509108 6.452822 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.892979 0.962552 4.995135 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.754408 1.431629 3.542230 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.202815 -1.717729 5.695214 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581169 -1.332448 4.267610 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.008373 -0.813027 2.818748 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.565291 5.675896 6.384705 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.159372 6.242522 5.319575 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.543524 6.532769 3.553670 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327549 3.306006 5.735186 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.886535 3.470558 4.479947 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.183219 3.989172 2.775011 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.021372 1.009883 4.977615 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.445824 1.394062 3.585831 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856281 1.913483 2.136969 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.191858 -0.850594 2.862349 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.544472 -0.381517 1.409444 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.038791 0.071927 -0.048243 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.217309 6.117400 4.988473 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.901944 6.759979 3.629568 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.167809 7.278593 1.924632 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.262250 4.216382 2.850909 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.878097 4.506629 1.085004 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.846565 5.073255 0.019874 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.931397 1.857589 2.131236 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.447465 2.310906 0.670523 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.728431 -0.428848 1.426964 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.109303 0.008630 0.075951 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.220140 6.990494 2.136862 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.558121 7.395104 0.737294 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.813768 4.631751 1.416106 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.331719 5.082698 -0.056584 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.546987 2.298764 0.709365 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703529 7.443145 0.669393 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304463 -0.212238 4.618191 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.486422 7.772301 3.929340 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.278320 4.967762 4.547522 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.076281 2.614690 3.930582 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.787112 -0.133046 4.585643 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.751954 7.561270 3.865498 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.954797 8.134462 2.473997 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.265240 8.533341 1.122326 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.535981 4.969689 4.524645 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.058943 2.780224 3.870486 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.544655 2.976850 2.475239 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.085568 3.505868 1.068943 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.867012 0.793273 1.786388 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.852478 1.158280 0.368189 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.659782 7.968928 2.534093 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.951993 8.737580 0.950865 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.675063 6.394601 8.137842 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.559595 5.781389 1.857057 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.016082 6.246220 0.355510 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.470680 3.187881 2.539081 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.047713 3.590389 1.185757 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.594986 1.299591 8.244190 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.224562 0.714081 1.818936 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.711645 1.229146 0.362834 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.491196 6.368766 8.240733 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.279915 6.834902 6.699828 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.671012 7.158762 5.218822 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.254706 5.779463 1.879934 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.851737 6.188979 0.525875 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.477404 1.282813 8.007942 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.199838 1.739891 6.806175 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.670719 2.011571 5.453714 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.415027 -0.577245 6.036390 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.960047 6.851680 6.936076 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.366842 7.243284 5.335636 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.297357 4.502931 6.049069 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.053746 1.765726 6.703284 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.546515 2.215810 5.282252 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.725806 -0.648111 6.041745 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.866988 4.560172 5.878704 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:15:56 45.976394 -3.56 +0.0000
+iter: 2 19:16:01 45.976027 -4.58 -3.64 -0.0000
+iter: 3 19:16:05 45.975998c -5.56 -3.65 -0.0000
+iter: 4 19:16:10 45.976262c -5.92 -3.64 -0.0000
+iter: 5 19:16:14 45.976233c -5.99 -3.81 -0.0000
+iter: 6 19:16:19 45.976117c -6.71 -3.86 +0.0000
+iter: 7 19:16:23 45.975589c -6.07 -3.78 +0.0000
+iter: 8 19:16:28 45.976433c -5.42 -3.62 +0.0000
+iter: 9 19:16:32 45.976425c -6.56 -4.35c +0.0000
+iter: 10 19:16:37 45.976448c -6.65 -4.38c +0.0000
+iter: 11 19:16:41 45.976449c -7.66c -4.78c +0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (1.586582, -9.180213, 0.063116) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1307.878466
+Potential: +1818.424836
+External: +0.000000
+XC: -473.410059
+Entropy (-ST): -0.001367
+Local: +8.840822
+SIC: +0.000000
+--------------------------
+Free energy: +45.975765
+Extrapolated: +45.976449
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.22470 1.00000 -71.22470 1.00000
+ 1 -66.94220 1.00000 -66.94220 1.00000
+ 2 -66.94213 1.00000 -66.94213 1.00000
+ 3 -66.88624 1.00000 -66.88624 1.00000
+ 4 -66.88564 1.00000 -66.88564 1.00000
+ 5 -66.88551 1.00000 -66.88551 1.00000
+ 6 -66.88496 1.00000 -66.88496 1.00000
+ 7 -66.83593 1.00000 -66.83593 1.00000
+ 8 -66.83488 1.00000 -66.83488 1.00000
+ 9 -66.83402 1.00000 -66.83402 1.00000
+ 10 -66.83336 1.00000 -66.83336 1.00000
+ 11 -66.80856 1.00000 -66.80856 1.00000
+ 12 -66.80777 1.00000 -66.80777 1.00000
+ 13 -66.80746 1.00000 -66.80746 1.00000
+ 14 -66.80723 1.00000 -66.80723 1.00000
+ 15 -66.77893 1.00000 -66.77893 1.00000
+ 16 -66.77876 1.00000 -66.77876 1.00000
+ 17 -66.77819 1.00000 -66.77819 1.00000
+ 18 -66.77818 1.00000 -66.77818 1.00000
+ 19 -66.68532 1.00000 -66.68532 1.00000
+ 20 -66.68366 1.00000 -66.68366 1.00000
+ 21 -66.68337 1.00000 -66.68337 1.00000
+ 22 -66.68228 1.00000 -66.68228 1.00000
+ 23 -66.67236 1.00000 -66.67236 1.00000
+ 24 -66.67197 1.00000 -66.67197 1.00000
+ 25 -66.67143 1.00000 -66.67143 1.00000
+ 26 -66.67136 1.00000 -66.67136 1.00000
+ 27 -66.66657 1.00000 -66.66657 1.00000
+ 28 -66.66634 1.00000 -66.66634 1.00000
+ 29 -66.66461 1.00000 -66.66461 1.00000
+ 30 -66.66431 1.00000 -66.66431 1.00000
+ 31 -66.53948 1.00000 -66.53948 1.00000
+ 32 -66.53909 1.00000 -66.53909 1.00000
+ 33 -66.53857 1.00000 -66.53857 1.00000
+ 34 -66.53856 1.00000 -66.53856 1.00000
+ 35 -66.47412 1.00000 -66.47412 1.00000
+ 36 -66.47359 1.00000 -66.47359 1.00000
+ 37 -66.47320 1.00000 -66.47320 1.00000
+ 38 -66.47312 1.00000 -66.47312 1.00000
+ 39 -66.46977 1.00000 -66.46977 1.00000
+ 40 -66.46957 1.00000 -66.46957 1.00000
+ 41 -66.41216 1.00000 -66.41216 1.00000
+ 42 -66.41187 1.00000 -66.41187 1.00000
+ 43 -66.37723 1.00000 -66.37723 1.00000
+ 44 -66.37713 1.00000 -66.37713 1.00000
+ 45 -66.36407 1.00000 -66.36407 1.00000
+ 46 -66.36340 1.00000 -66.36340 1.00000
+ 47 -66.36133 1.00000 -66.36133 1.00000
+ 48 -66.36114 1.00000 -66.36114 1.00000
+ 49 -37.95412 1.00000 -37.95412 1.00000
+ 50 -37.94793 1.00000 -37.94793 1.00000
+ 51 -37.94658 1.00000 -37.94658 1.00000
+ 52 -33.75977 1.00000 -33.75977 1.00000
+ 53 -33.75807 1.00000 -33.75807 1.00000
+ 54 -33.70545 1.00000 -33.70545 1.00000
+ 55 -33.70284 1.00000 -33.70284 1.00000
+ 56 -33.70226 1.00000 -33.70226 1.00000
+ 57 -33.70212 1.00000 -33.70212 1.00000
+ 58 -33.65648 1.00000 -33.65648 1.00000
+ 59 -33.65626 1.00000 -33.65626 1.00000
+ 60 -33.65563 1.00000 -33.65563 1.00000
+ 61 -33.65425 1.00000 -33.65425 1.00000
+ 62 -33.61085 1.00000 -33.61085 1.00000
+ 63 -33.60460 1.00000 -33.60460 1.00000
+ 64 -33.60454 1.00000 -33.60454 1.00000
+ 65 -33.60101 1.00000 -33.60101 1.00000
+ 66 -33.60086 1.00000 -33.60086 1.00000
+ 67 -33.60077 1.00000 -33.60077 1.00000
+ 68 -33.60074 1.00000 -33.60074 1.00000
+ 69 -33.59894 1.00000 -33.59894 1.00000
+ 70 -33.59695 1.00000 -33.59695 1.00000
+ 71 -33.59345 1.00000 -33.59345 1.00000
+ 72 -33.59060 1.00000 -33.59060 1.00000
+ 73 -33.59032 1.00000 -33.59032 1.00000
+ 74 -33.58095 1.00000 -33.58095 1.00000
+ 75 -33.57921 1.00000 -33.57921 1.00000
+ 76 -33.57581 1.00000 -33.57581 1.00000
+ 77 -33.57441 1.00000 -33.57441 1.00000
+ 78 -33.56832 1.00000 -33.56832 1.00000
+ 79 -33.56817 1.00000 -33.56817 1.00000
+ 80 -33.56120 1.00000 -33.56120 1.00000
+ 81 -33.55730 1.00000 -33.55730 1.00000
+ 82 -33.55559 1.00000 -33.55559 1.00000
+ 83 -33.55345 1.00000 -33.55345 1.00000
+ 84 -33.55203 1.00000 -33.55203 1.00000
+ 85 -33.54652 1.00000 -33.54652 1.00000
+ 86 -33.54311 1.00000 -33.54311 1.00000
+ 87 -33.54194 1.00000 -33.54194 1.00000
+ 88 -33.54132 1.00000 -33.54132 1.00000
+ 89 -33.53925 1.00000 -33.53925 1.00000
+ 90 -33.53512 1.00000 -33.53512 1.00000
+ 91 -33.53383 1.00000 -33.53383 1.00000
+ 92 -33.53241 1.00000 -33.53241 1.00000
+ 93 -33.53057 1.00000 -33.53057 1.00000
+ 94 -33.52460 1.00000 -33.52460 1.00000
+ 95 -33.52165 1.00000 -33.52165 1.00000
+ 96 -33.52161 1.00000 -33.52161 1.00000
+ 97 -33.52143 1.00000 -33.52143 1.00000
+ 98 -33.50663 1.00000 -33.50663 1.00000
+ 99 -33.50496 1.00000 -33.50496 1.00000
+ 100 -33.50234 1.00000 -33.50234 1.00000
+ 101 -33.50214 1.00000 -33.50214 1.00000
+ 102 -33.49494 1.00000 -33.49494 1.00000
+ 103 -33.49384 1.00000 -33.49384 1.00000
+ 104 -33.49062 1.00000 -33.49062 1.00000
+ 105 -33.49051 1.00000 -33.49051 1.00000
+ 106 -33.45682 1.00000 -33.45682 1.00000
+ 107 -33.45287 1.00000 -33.45287 1.00000
+ 108 -33.44926 1.00000 -33.44926 1.00000
+ 109 -33.44856 1.00000 -33.44856 1.00000
+ 110 -33.44702 1.00000 -33.44702 1.00000
+ 111 -33.44372 1.00000 -33.44372 1.00000
+ 112 -33.43757 1.00000 -33.43757 1.00000
+ 113 -33.43540 1.00000 -33.43540 1.00000
+ 114 -33.43512 1.00000 -33.43512 1.00000
+ 115 -33.43302 1.00000 -33.43302 1.00000
+ 116 -33.43196 1.00000 -33.43196 1.00000
+ 117 -33.42927 1.00000 -33.42927 1.00000
+ 118 -33.42539 1.00000 -33.42539 1.00000
+ 119 -33.42022 1.00000 -33.42022 1.00000
+ 120 -33.41611 1.00000 -33.41611 1.00000
+ 121 -33.41456 1.00000 -33.41456 1.00000
+ 122 -33.41424 1.00000 -33.41424 1.00000
+ 123 -33.41147 1.00000 -33.41147 1.00000
+ 124 -33.40828 1.00000 -33.40828 1.00000
+ 125 -33.40377 1.00000 -33.40377 1.00000
+ 126 -33.40127 1.00000 -33.40127 1.00000
+ 127 -33.40090 1.00000 -33.40090 1.00000
+ 128 -33.40068 1.00000 -33.40068 1.00000
+ 129 -33.39992 1.00000 -33.39992 1.00000
+ 130 -33.39070 1.00000 -33.39070 1.00000
+ 131 -33.39064 1.00000 -33.39064 1.00000
+ 132 -33.38930 1.00000 -33.38930 1.00000
+ 133 -33.38834 1.00000 -33.38834 1.00000
+ 134 -33.38739 1.00000 -33.38739 1.00000
+ 135 -33.38727 1.00000 -33.38727 1.00000
+ 136 -33.38467 1.00000 -33.38467 1.00000
+ 137 -33.38422 1.00000 -33.38422 1.00000
+ 138 -33.37823 1.00000 -33.37823 1.00000
+ 139 -33.37539 1.00000 -33.37539 1.00000
+ 140 -33.37398 1.00000 -33.37398 1.00000
+ 141 -33.37199 1.00000 -33.37199 1.00000
+ 142 -33.28097 1.00000 -33.28097 1.00000
+ 143 -33.27936 1.00000 -33.27936 1.00000
+ 144 -33.27913 1.00000 -33.27913 1.00000
+ 145 -33.27807 1.00000 -33.27807 1.00000
+ 146 -33.27431 1.00000 -33.27431 1.00000
+ 147 -33.27287 1.00000 -33.27287 1.00000
+ 148 -33.27147 1.00000 -33.27147 1.00000
+ 149 -33.27142 1.00000 -33.27142 1.00000
+ 150 -33.27036 1.00000 -33.27036 1.00000
+ 151 -33.27022 1.00000 -33.27022 1.00000
+ 152 -33.27017 1.00000 -33.27017 1.00000
+ 153 -33.26990 1.00000 -33.26990 1.00000
+ 154 -33.22141 1.00000 -33.22141 1.00000
+ 155 -33.22097 1.00000 -33.22097 1.00000
+ 156 -33.22071 1.00000 -33.22071 1.00000
+ 157 -33.22038 1.00000 -33.22038 1.00000
+ 158 -33.21768 1.00000 -33.21768 1.00000
+ 159 -33.21759 1.00000 -33.21759 1.00000
+ 160 -33.21488 1.00000 -33.21488 1.00000
+ 161 -33.21455 1.00000 -33.21455 1.00000
+ 162 -33.21421 1.00000 -33.21421 1.00000
+ 163 -33.21395 1.00000 -33.21395 1.00000
+ 164 -33.21033 1.00000 -33.21033 1.00000
+ 165 -33.21017 1.00000 -33.21017 1.00000
+ 166 -33.19701 1.00000 -33.19701 1.00000
+ 167 -33.19679 1.00000 -33.19679 1.00000
+ 168 -33.19666 1.00000 -33.19666 1.00000
+ 169 -33.19620 1.00000 -33.19620 1.00000
+ 170 -33.19362 1.00000 -33.19362 1.00000
+ 171 -33.19321 1.00000 -33.19321 1.00000
+ 172 -33.15958 1.00000 -33.15958 1.00000
+ 173 -33.15906 1.00000 -33.15906 1.00000
+ 174 -33.15466 1.00000 -33.15466 1.00000
+ 175 -33.15441 1.00000 -33.15441 1.00000
+ 176 -33.13782 1.00000 -33.13782 1.00000
+ 177 -33.13728 1.00000 -33.13728 1.00000
+ 178 -33.12233 1.00000 -33.12233 1.00000
+ 179 -33.12191 1.00000 -33.12191 1.00000
+ 180 -33.11901 1.00000 -33.11901 1.00000
+ 181 -33.11760 1.00000 -33.11760 1.00000
+ 182 -33.10843 1.00000 -33.10843 1.00000
+ 183 -33.10834 1.00000 -33.10834 1.00000
+ 184 -33.10666 1.00000 -33.10666 1.00000
+ 185 -33.10534 1.00000 -33.10534 1.00000
+ 186 -33.10172 1.00000 -33.10172 1.00000
+ 187 -33.10169 1.00000 -33.10169 1.00000
+ 188 -33.10081 1.00000 -33.10081 1.00000
+ 189 -33.10022 1.00000 -33.10022 1.00000
+ 190 -33.09466 1.00000 -33.09466 1.00000
+ 191 -33.09360 1.00000 -33.09360 1.00000
+ 192 -33.09201 1.00000 -33.09201 1.00000
+ 193 -33.09117 1.00000 -33.09117 1.00000
+ 194 -33.08638 1.00000 -33.08638 1.00000
+ 195 -33.08627 1.00000 -33.08627 1.00000
+ 196 -14.35759 1.00000 -14.35759 1.00000
+ 197 -13.95099 1.00000 -13.95099 1.00000
+ 198 -13.90101 1.00000 -13.90101 1.00000
+ 199 -13.87626 1.00000 -13.87626 1.00000
+ 200 -13.87385 1.00000 -13.87385 1.00000
+ 201 -13.84115 1.00000 -13.84115 1.00000
+ 202 -13.81451 1.00000 -13.81451 1.00000
+ 203 -13.81335 1.00000 -13.81335 1.00000
+ 204 -13.76090 1.00000 -13.76090 1.00000
+ 205 -13.72493 1.00000 -13.72493 1.00000
+ 206 -13.70795 1.00000 -13.70795 1.00000
+ 207 -13.69684 1.00000 -13.69684 1.00000
+ 208 -13.64237 1.00000 -13.64237 1.00000
+ 209 -13.57240 1.00000 -13.57240 1.00000
+ 210 -13.55956 1.00000 -13.55956 1.00000
+ 211 -13.55190 1.00000 -13.55190 1.00000
+ 212 -13.49684 1.00000 -13.49684 1.00000
+ 213 -13.44055 1.00000 -13.44055 1.00000
+ 214 -13.39203 1.00000 -13.39203 1.00000
+ 215 -13.36346 1.00000 -13.36346 1.00000
+ 216 -13.33398 1.00000 -13.33398 1.00000
+ 217 -13.32963 1.00000 -13.32963 1.00000
+ 218 -13.32489 1.00000 -13.32489 1.00000
+ 219 -13.31211 1.00000 -13.31211 1.00000
+ 220 -13.30624 1.00000 -13.30624 1.00000
+ 221 -13.30067 1.00000 -13.30067 1.00000
+ 222 -13.28733 1.00000 -13.28733 1.00000
+ 223 -13.26413 1.00000 -13.26413 1.00000
+ 224 -13.26371 1.00000 -13.26371 1.00000
+ 225 -13.23462 1.00000 -13.23462 1.00000
+ 226 -13.19155 1.00000 -13.19155 1.00000
+ 227 -13.18674 1.00000 -13.18674 1.00000
+ 228 -13.17171 1.00000 -13.17171 1.00000
+ 229 -13.15418 1.00000 -13.15418 1.00000
+ 230 -13.14429 1.00000 -13.14429 1.00000
+ 231 -13.14080 1.00000 -13.14080 1.00000
+ 232 -13.10737 1.00000 -13.10737 1.00000
+ 233 -13.10177 1.00000 -13.10177 1.00000
+ 234 -13.08617 1.00000 -13.08617 1.00000
+ 235 -13.07749 1.00000 -13.07749 1.00000
+ 236 -13.06555 1.00000 -13.06555 1.00000
+ 237 -13.06453 1.00000 -13.06453 1.00000
+ 238 -13.05228 1.00000 -13.05228 1.00000
+ 239 -12.99356 1.00000 -12.99356 1.00000
+ 240 -12.95375 1.00000 -12.95375 1.00000
+ 241 -12.93376 1.00000 -12.93376 1.00000
+ 242 -12.88509 1.00000 -12.88509 1.00000
+ 243 0.47680 1.00000 0.47680 1.00000
+ 244 0.49732 1.00000 0.49732 1.00000
+ 245 0.50105 1.00000 0.50105 1.00000
+ 246 0.61958 1.00000 0.61958 1.00000
+ 247 0.64677 1.00000 0.64677 1.00000
+ 248 1.00329 1.00000 1.00329 1.00000
+ 249 1.01077 1.00000 1.01077 1.00000
+ 250 1.01083 1.00000 1.01083 1.00000
+ 251 1.25802 1.00000 1.25802 1.00000
+ 252 1.26814 1.00000 1.26814 1.00000
+ 253 1.40936 1.00000 1.40936 1.00000
+ 254 1.42037 1.00000 1.42037 1.00000
+ 255 1.42183 1.00000 1.42183 1.00000
+ 256 1.52366 1.00000 1.52366 1.00000
+ 257 1.53493 1.00000 1.53493 1.00000
+ 258 1.56826 1.00000 1.56826 1.00000
+ 259 1.58014 1.00000 1.58014 1.00000
+ 260 1.62112 1.00000 1.62112 1.00000
+ 261 1.63773 1.00000 1.63773 1.00000
+ 262 1.63820 1.00000 1.63820 1.00000
+ 263 1.65166 1.00000 1.65166 1.00000
+ 264 1.68893 1.00000 1.68893 1.00000
+ 265 1.69533 1.00000 1.69533 1.00000
+ 266 1.69930 1.00000 1.69930 1.00000
+ 267 1.74957 1.00000 1.74957 1.00000
+ 268 1.77007 1.00000 1.77007 1.00000
+ 269 1.78702 1.00000 1.78702 1.00000
+ 270 1.79540 1.00000 1.79540 1.00000
+ 271 1.83345 1.00000 1.83345 1.00000
+ 272 1.84104 1.00000 1.84104 1.00000
+ 273 1.91038 1.00000 1.91038 1.00000
+ 274 1.91844 1.00000 1.91844 1.00000
+ 275 1.94117 1.00000 1.94117 1.00000
+ 276 2.04478 1.00000 2.04478 1.00000
+ 277 2.10210 1.00000 2.10210 1.00000
+ 278 2.10883 1.00000 2.10883 1.00000
+ 279 2.17715 1.00000 2.17715 1.00000
+ 280 2.20950 1.00000 2.20950 1.00000
+ 281 2.26167 1.00000 2.26167 1.00000
+ 282 2.26731 1.00000 2.26731 1.00000
+ 283 2.31501 1.00000 2.31501 1.00000
+ 284 2.40673 1.00000 2.40673 1.00000
+ 285 2.45039 1.00000 2.45039 1.00000
+ 286 2.49571 1.00000 2.49571 1.00000
+ 287 2.50708 1.00000 2.50708 1.00000
+ 288 2.55782 1.00000 2.55782 1.00000
+ 289 2.58579 1.00000 2.58579 1.00000
+ 290 2.59045 1.00000 2.59045 1.00000
+ 291 2.66044 1.00000 2.66044 1.00000
+ 292 2.67458 1.00000 2.67458 1.00000
+ 293 2.74488 1.00000 2.74488 1.00000
+ 294 2.76386 1.00000 2.76386 1.00000
+ 295 2.81589 1.00000 2.81589 1.00000
+ 296 2.88687 1.00000 2.88687 1.00000
+ 297 2.90449 1.00000 2.90449 1.00000
+ 298 2.93774 1.00000 2.93774 1.00000
+ 299 3.01329 1.00000 3.01329 1.00000
+ 300 3.05769 1.00000 3.05769 1.00000
+ 301 3.06930 1.00000 3.06930 1.00000
+ 302 3.17469 1.00000 3.17469 1.00000
+ 303 3.24628 1.00000 3.24628 1.00000
+ 304 3.29169 1.00000 3.29169 1.00000
+ 305 3.41452 1.00000 3.41452 1.00000
+ 306 3.43552 1.00000 3.43552 1.00000
+ 307 3.44987 1.00000 3.44987 1.00000
+ 308 3.47038 1.00000 3.47038 1.00000
+ 309 3.48607 1.00000 3.48607 1.00000
+ 310 3.61139 1.00000 3.61139 1.00000
+ 311 3.62980 1.00000 3.62980 1.00000
+ 312 3.63960 1.00000 3.63960 1.00000
+ 313 3.78237 1.00000 3.78237 1.00000
+ 314 4.00115 1.00000 4.00115 1.00000
+ 315 4.02938 1.00000 4.02938 1.00000
+ 316 4.04706 1.00000 4.04706 1.00000
+ 317 4.08107 1.00000 4.08107 1.00000
+ 318 4.11005 1.00000 4.11005 1.00000
+ 319 4.12842 1.00000 4.12842 1.00000
+ 320 4.14147 1.00000 4.14147 1.00000
+ 321 4.15285 1.00000 4.15285 1.00000
+ 322 4.17353 1.00000 4.17353 1.00000
+ 323 4.18794 1.00000 4.18794 1.00000
+ 324 4.19911 1.00000 4.19911 1.00000
+ 325 4.21903 1.00000 4.21903 1.00000
+ 326 4.26275 1.00000 4.26275 1.00000
+ 327 4.26802 1.00000 4.26802 1.00000
+ 328 4.32453 1.00000 4.32453 1.00000
+ 329 4.37837 1.00000 4.37837 1.00000
+ 330 4.38176 1.00000 4.38176 1.00000
+ 331 4.38563 1.00000 4.38563 1.00000
+ 332 4.39282 1.00000 4.39282 1.00000
+ 333 4.40190 1.00000 4.40190 1.00000
+ 334 4.41433 1.00000 4.41433 1.00000
+ 335 4.42021 1.00000 4.42021 1.00000
+ 336 4.46026 1.00000 4.46026 1.00000
+ 337 4.46410 1.00000 4.46410 1.00000
+ 338 4.47555 1.00000 4.47555 1.00000
+ 339 4.49928 1.00000 4.49928 1.00000
+ 340 4.51056 1.00000 4.51056 1.00000
+ 341 4.55580 1.00000 4.55580 1.00000
+ 342 4.56470 1.00000 4.56470 1.00000
+ 343 4.57230 1.00000 4.57230 1.00000
+ 344 4.57686 1.00000 4.57686 1.00000
+ 345 4.59206 1.00000 4.59206 1.00000
+ 346 4.60354 1.00000 4.60354 1.00000
+ 347 4.62071 1.00000 4.62071 1.00000
+ 348 4.62074 1.00000 4.62074 1.00000
+ 349 4.63160 1.00000 4.63160 1.00000
+ 350 4.67800 1.00000 4.67800 1.00000
+ 351 4.69636 1.00000 4.69636 1.00000
+ 352 4.71219 1.00000 4.71219 1.00000
+ 353 4.73031 1.00000 4.73031 1.00000
+ 354 4.73435 1.00000 4.73435 1.00000
+ 355 4.78341 1.00000 4.78341 1.00000
+ 356 4.79835 1.00000 4.79835 1.00000
+ 357 4.80778 1.00000 4.80778 1.00000
+ 358 4.80983 1.00000 4.80983 1.00000
+ 359 4.82409 1.00000 4.82409 1.00000
+ 360 4.85935 1.00000 4.85935 1.00000
+ 361 4.86355 1.00000 4.86355 1.00000
+ 362 4.88949 1.00000 4.88949 1.00000
+ 363 4.96600 1.00000 4.96600 1.00000
+ 364 4.99456 1.00000 4.99456 1.00000
+ 365 5.00426 1.00000 5.00426 1.00000
+ 366 5.00922 1.00000 5.00922 1.00000
+ 367 5.02253 1.00000 5.02253 1.00000
+ 368 5.04331 1.00000 5.04331 1.00000
+ 369 5.06154 1.00000 5.06154 1.00000
+ 370 5.12184 1.00000 5.12184 1.00000
+ 371 5.12508 1.00000 5.12508 1.00000
+ 372 5.13178 1.00000 5.13178 1.00000
+ 373 5.22251 1.00000 5.22251 1.00000
+ 374 5.24349 0.99999 5.24349 0.99999
+ 375 5.25996 0.99999 5.25996 0.99999
+ 376 5.26989 0.99999 5.26989 0.99999
+ 377 5.31314 0.99999 5.31314 0.99999
+ 378 5.31888 0.99999 5.31888 0.99999
+ 379 5.37209 0.99998 5.37209 0.99998
+ 380 5.45756 0.99995 5.45756 0.99995
+ 381 5.48202 0.99994 5.48202 0.99994
+ 382 5.51101 0.99992 5.51101 0.99992
+ 383 5.52393 0.99991 5.52393 0.99991
+ 384 7.25661 0.00034 7.25661 0.00034
+ 385 9.53884 0.00000 9.53884 0.00000
+ 386 10.89156 0.00000 10.89156 0.00000
+ 387 11.03013 0.00000 11.03013 0.00000
+ 388 11.05122 0.00000 11.05122 0.00000
+ 389 11.68304 0.00000 11.68304 0.00000
+ 390 12.12643 0.00000 12.12643 0.00000
+ 391 12.20937 0.00000 12.20937 0.00000
+ 392 12.37337 0.00000 12.37337 0.00000
+ 393 12.43829 0.00000 12.43829 0.00000
+ 394 12.49411 0.00000 12.49411 0.00000
+ 395 12.56261 0.00000 12.56261 0.00000
+ 396 12.59061 0.00000 12.59061 0.00000
+ 397 12.61098 0.00000 12.61098 0.00000
+ 398 12.84469 0.00000 12.84469 0.00000
+ 399 12.85390 0.00000 12.85390 0.00000
+ 400 13.02717 0.00000 13.02717 0.00000
+ 401 13.21702 0.00000 13.21702 0.00000
+ 402 13.23900 0.00000 13.23900 0.00000
+ 403 13.54633 0.00000 13.54633 0.00000
+ 404 13.59851 0.00000 13.59851 0.00000
+ 405 13.77659 0.00000 13.77659 0.00000
+ 406 13.84224 0.00000 13.84224 0.00000
+ 407 13.85306 0.00000 13.85306 0.00000
+ 408 14.01112 0.00000 14.01112 0.00000
+ 409 14.01421 0.00000 14.01421 0.00000
+ 410 14.01948 0.00000 14.01948 0.00000
+ 411 14.12141 0.00000 14.12141 0.00000
+ 412 14.21784 0.00000 14.21784 0.00000
+ 413 14.41881 0.00000 14.41881 0.00000
+ 414 14.42869 0.00000 14.42869 0.00000
+ 415 14.45182 0.00000 14.45182 0.00000
+ 416 14.63153 0.00000 14.63153 0.00000
+ 417 14.64261 0.00000 14.64261 0.00000
+ 418 14.84629 0.00000 14.84629 0.00000
+ 419 14.84785 0.00000 14.84785 0.00000
+ 420 14.96485 0.00000 14.96485 0.00000
+ 421 15.00591 0.00000 15.00591 0.00000
+ 422 15.02240 0.00000 15.02240 0.00000
+ 423 15.07596 0.00000 15.07596 0.00000
+ 424 15.17959 0.00000 15.17959 0.00000
+ 425 15.24158 0.00000 15.24158 0.00000
+ 426 15.32932 0.00000 15.32932 0.00000
+ 427 15.42102 0.00000 15.42102 0.00000
+ 428 15.43374 0.00000 15.43374 0.00000
+ 429 15.48025 0.00000 15.48025 0.00000
+ 430 15.49145 0.00000 15.49145 0.00000
+ 431 15.54919 0.00000 15.54919 0.00000
+ 432 15.65758 0.00000 15.65758 0.00000
+ 433 15.75635 0.00000 15.75635 0.00000
+ 434 15.87755 0.00000 15.87755 0.00000
+ 435 15.90548 0.00000 15.90548 0.00000
+ 436 15.99667 0.00000 15.99667 0.00000
+ 437 16.03507 0.00000 16.03507 0.00000
+ 438 16.18512 0.00000 16.18512 0.00000
+ 439 16.26196 0.00000 16.26196 0.00000
+ 440 16.28408 0.00000 16.28408 0.00000
+ 441 16.31784 0.00000 16.31784 0.00000
+ 442 16.34565 0.00000 16.34565 0.00000
+ 443 16.36627 0.00000 16.36627 0.00000
+ 444 16.43746 0.00000 16.43746 0.00000
+ 445 16.44956 0.00000 16.44956 0.00000
+ 446 16.50625 0.00000 16.50625 0.00000
+ 447 16.53551 0.00000 16.53551 0.00000
+ 448 16.56728 0.00000 16.56728 0.00000
+ 449 16.59146 0.00000 16.59146 0.00000
+ 450 16.70570 0.00000 16.70570 0.00000
+ 451 16.70999 0.00000 16.70999 0.00000
+ 452 16.71078 0.00000 16.71078 0.00000
+ 453 16.82075 0.00000 16.82075 0.00000
+ 454 16.84229 0.00000 16.84229 0.00000
+ 455 16.95803 0.00000 16.95803 0.00000
+ 456 17.03132 0.00000 17.03132 0.00000
+ 457 17.03620 0.00000 17.03620 0.00000
+ 458 17.12728 0.00000 17.12728 0.00000
+ 459 17.15084 0.00000 17.15084 0.00000
+ 460 17.20045 0.00000 17.20045 0.00000
+ 461 17.21404 0.00000 17.21404 0.00000
+ 462 17.26645 0.00000 17.26645 0.00000
+ 463 17.33357 0.00000 17.33357 0.00000
+ 464 17.46221 0.00000 17.46221 0.00000
+
+Fermi level: 6.45823
+
+Gap: 1.733 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.05414 -0.02272 -0.01027
+ 1 Mg 0.00582 0.00884 -0.00175
+ 2 Mg -0.01282 -0.00297 -0.00595
+ 3 Mg 0.00371 0.01054 -0.00568
+ 4 Mg -0.00582 -0.00884 0.00175
+ 5 Mg -0.00164 0.04452 0.06227
+ 6 Mg 0.05414 0.02272 0.01027
+ 7 Mg 0.00862 0.03561 -0.07883
+ 8 Mg -0.04110 -0.05174 -0.03867
+ 9 Mg -0.00371 -0.01054 0.00568
+ 10 Mg -0.01077 0.00506 0.01499
+ 11 Mg 0.01282 0.00297 0.00595
+ 12 Mg 0.02957 0.02638 -0.02149
+ 13 Mg -0.01652 -0.00967 0.00008
+ 14 Mg -0.05787 0.09447 -0.07590
+ 15 Mg 0.00940 -0.03312 -0.01348
+ 16 Mg 0.07862 -0.02086 0.03067
+ 17 Mg -0.02433 0.00946 0.05358
+ 18 Mg -0.00511 -0.00899 -0.01200
+ 19 Mg 0.00747 0.03597 0.00417
+ 20 Mg -0.00236 -0.00668 -0.00633
+ 21 Mg 0.05646 -0.04348 -0.07577
+ 22 Mg 0.03927 -0.01474 -0.01652
+ 23 Mg -0.00224 0.00043 0.01426
+ 24 Mg -0.04094 0.07561 -0.05101
+ 25 Mg 0.07995 0.06654 0.00047
+ 26 Mg 0.00660 -0.00674 -0.00510
+ 27 Mg -0.00747 -0.03597 -0.00417
+ 28 Mg 0.00511 0.00899 0.01200
+ 29 Mg -0.07862 0.02086 -0.03067
+ 30 Mg -0.00940 0.03312 0.01348
+ 31 Mg 0.05787 -0.09447 0.07590
+ 32 Mg 0.00923 -0.00836 -0.00147
+ 33 Mg -0.07995 -0.06654 -0.00047
+ 34 Mg 0.04094 -0.07561 0.05101
+ 35 Mg -0.03927 0.01474 0.01652
+ 36 Mg -0.05646 0.04348 0.07577
+ 37 Mg 0.00236 0.00668 0.00633
+ 38 Mg 0.04110 0.05174 0.03867
+ 39 Mg -0.00862 -0.03561 0.07883
+ 40 Mg -0.00660 0.00674 0.00510
+ 41 Mg 0.00164 -0.04452 -0.06227
+ 42 Mg 0.01652 0.00967 -0.00008
+ 43 Mg -0.02957 -0.02638 0.02149
+ 44 Mg -0.00923 0.00836 0.00147
+ 45 Mg 0.01077 -0.00506 -0.01499
+ 46 Mg 0.02433 -0.00946 -0.05358
+ 47 Mg 0.00224 -0.00043 -0.01426
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.01570 0.01545 0.06216
+ 50 O 0.17302 0.06633 0.03062
+ 51 O 0.07556 -0.02578 0.06360
+ 52 O -0.03092 -0.01441 0.02297
+ 53 O 0.02032 0.00344 -0.01122
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O -0.04282 0.06731 0.01170
+ 56 O 0.03092 0.01441 -0.02297
+ 57 O -0.01005 -0.02136 -0.00072
+ 58 O -0.04070 -0.00688 0.02247
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O -0.01403 -0.07692 0.01968
+ 61 O -0.17302 -0.06633 -0.03062
+ 62 O -0.00985 0.01800 0.01170
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O 0.01570 -0.01545 -0.06216
+ 65 O -0.10124 -0.01711 0.05589
+ 66 O 0.01403 0.07692 -0.01968
+ 67 O -0.08540 0.10295 -0.12317
+ 68 O 0.02222 -0.02072 0.02985
+ 69 O -0.07556 0.02578 -0.06360
+ 70 O 0.00952 0.00161 -0.00526
+ 71 O 0.04282 -0.06731 -0.01170
+ 72 O -0.03313 -0.05408 -0.07657
+ 73 O -0.01886 0.02129 -0.03170
+ 74 O -0.02032 -0.00343 0.01122
+ 75 O -0.05541 -0.02747 -0.02291
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O -0.03813 0.00274 0.01515
+ 78 O 0.01886 -0.02129 0.03170
+ 79 O 0.03313 0.05408 0.07657
+ 80 O 0.04070 0.00688 -0.02247
+ 81 O -0.02142 0.03493 -0.09349
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.07797 -0.02391 -0.16918
+ 84 O -0.02222 0.02072 -0.02985
+ 85 O 0.08540 -0.10295 0.12317
+ 86 O 0.00000 -0.00000 -0.00000
+ 87 O 0.10124 0.01711 -0.05589
+ 88 O -0.07797 0.02391 0.16918
+ 89 O 0.00985 -0.01800 -0.01170
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O -0.00952 -0.00161 0.00526
+ 92 O 0.03813 -0.00274 -0.01515
+ 93 O 0.01005 0.02136 0.00072
+ 94 O 0.05541 0.02747 0.02291
+ 95 O 0.02142 -0.03493 0.09349
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO OOMMO
+ O Mgg MOMg Mg O
+ OMg MOMgg MgMO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.269465 0.132054 7.783067 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.573550 -2.170334 7.114382 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.186574 5.265757 7.780977 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.407091 2.906012 7.056020 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.854825 0.136711 7.829635 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.669642 0.576172 6.329285 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.550739 -2.165678 7.160950 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.008600 -1.728996 5.731802 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.492430 -1.279691 4.270629 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030359 5.228480 7.887997 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.616169 5.665111 6.464531 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.749123 2.868736 7.163041 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.838462 3.354777 5.667340 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.806220 3.758665 4.268706 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.475065 0.510591 6.451145 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.896003 0.958430 4.994092 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.751613 1.431466 3.542160 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.203560 -1.717269 5.696454 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580856 -1.331779 4.267246 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007043 -0.808168 2.817387 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.565895 5.675930 6.385810 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.157999 6.241381 5.318570 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.542918 6.532299 3.552765 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.329642 3.304923 5.738459 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.886400 3.471273 4.479922 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.181989 3.990753 2.774580 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.021479 1.010035 4.977371 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.444493 1.389203 3.587192 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856595 1.912814 2.137333 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.189064 -0.850431 2.862419 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.541448 -0.377394 1.410487 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.037614 0.070444 -0.046566 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.221400 6.116190 4.988751 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.900715 6.758398 3.629999 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.167675 7.277878 1.924656 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.261643 4.216852 2.851814 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.876725 4.507770 1.086009 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.847170 5.073221 0.018768 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.929881 1.860726 2.133950 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.446051 2.310032 0.672777 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.728323 -0.429000 1.427208 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.107092 0.004863 0.075294 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.224857 6.990486 2.135873 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.557188 7.394374 0.737239 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.809677 4.632961 1.415828 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.334894 5.084040 -0.059952 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.546243 2.298304 0.708125 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.701435 7.444228 0.666120 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303669 -0.215525 4.620183 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.491676 7.771208 3.929090 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.280872 4.967060 4.550299 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.070554 2.614124 3.931384 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.780431 -0.131917 4.581955 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.753649 7.564676 3.866026 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.960523 8.135028 2.473195 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.262222 8.530815 1.124988 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.536199 4.969652 4.524765 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.058523 2.776460 3.871126 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.539401 2.977943 2.475489 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.081214 3.507147 1.070351 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.866219 0.796560 1.784396 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.847038 1.157361 0.371192 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660202 7.972692 2.533453 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.954220 8.738900 0.947236 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.674103 6.394182 8.136102 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.562146 5.782091 1.854280 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.016420 6.246277 0.355323 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.472375 3.184475 2.538553 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.045950 3.586697 1.181431 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.595841 1.299993 8.245988 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.217882 0.712952 1.822624 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.708765 1.231812 0.362870 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.494867 6.367744 8.245119 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.279060 6.834500 6.698030 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.672776 7.162455 5.223148 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.254925 5.779499 1.879814 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.850536 6.189909 0.522354 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.474848 1.285226 8.003879 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.200798 1.740311 6.807915 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.672945 2.010251 5.457343 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.409587 -0.576325 6.033387 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.962603 6.849266 6.940138 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.362488 7.242004 5.334228 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.297694 4.502874 6.049255 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.057417 1.766749 6.698899 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.543496 2.218336 5.279591 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.728686 -0.650777 6.041709 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.868190 4.559243 5.882225 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:16:50 45.964907 -3.67 +0.0000
+iter: 2 19:16:54 45.964644 -4.68 -3.70 +0.0000
+iter: 3 19:16:59 45.964718c -5.71 -3.71 -0.0000
+iter: 4 19:17:03 45.964934c -5.62 -3.75 -0.0000
+iter: 5 19:17:08 45.964960c -6.45 -4.12c +0.0000
+iter: 6 19:17:12 45.964992c -6.72 -4.32c +0.0000
+iter: 7 19:17:17 45.964983c -7.49c -4.62c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (1.657858, -9.302567, 0.154763) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1307.903836
+Potential: +1818.457798
+External: +0.000000
+XC: -473.395306
+Entropy (-ST): -0.001510
+Local: +8.807082
+SIC: +0.000000
+--------------------------
+Free energy: +45.964228
+Extrapolated: +45.964983
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.24221 1.00000 -71.24221 1.00000
+ 1 -66.95061 1.00000 -66.95061 1.00000
+ 2 -66.95054 1.00000 -66.95054 1.00000
+ 3 -66.89743 1.00000 -66.89743 1.00000
+ 4 -66.89685 1.00000 -66.89685 1.00000
+ 5 -66.89671 1.00000 -66.89671 1.00000
+ 6 -66.89615 1.00000 -66.89615 1.00000
+ 7 -66.83198 1.00000 -66.83198 1.00000
+ 8 -66.83088 1.00000 -66.83088 1.00000
+ 9 -66.83000 1.00000 -66.83000 1.00000
+ 10 -66.82931 1.00000 -66.82931 1.00000
+ 11 -66.81248 1.00000 -66.81248 1.00000
+ 12 -66.81174 1.00000 -66.81174 1.00000
+ 13 -66.81141 1.00000 -66.81141 1.00000
+ 14 -66.81121 1.00000 -66.81121 1.00000
+ 15 -66.77774 1.00000 -66.77774 1.00000
+ 16 -66.77757 1.00000 -66.77757 1.00000
+ 17 -66.77701 1.00000 -66.77701 1.00000
+ 18 -66.77700 1.00000 -66.77700 1.00000
+ 19 -66.67533 1.00000 -66.67533 1.00000
+ 20 -66.67348 1.00000 -66.67348 1.00000
+ 21 -66.67322 1.00000 -66.67322 1.00000
+ 22 -66.67211 1.00000 -66.67211 1.00000
+ 23 -66.66919 1.00000 -66.66919 1.00000
+ 24 -66.66892 1.00000 -66.66892 1.00000
+ 25 -66.66839 1.00000 -66.66839 1.00000
+ 26 -66.66825 1.00000 -66.66825 1.00000
+ 27 -66.66123 1.00000 -66.66123 1.00000
+ 28 -66.66097 1.00000 -66.66097 1.00000
+ 29 -66.65921 1.00000 -66.65921 1.00000
+ 30 -66.65890 1.00000 -66.65890 1.00000
+ 31 -66.55081 1.00000 -66.55081 1.00000
+ 32 -66.55042 1.00000 -66.55042 1.00000
+ 33 -66.54991 1.00000 -66.54991 1.00000
+ 34 -66.54989 1.00000 -66.54989 1.00000
+ 35 -66.47012 1.00000 -66.47012 1.00000
+ 36 -66.46962 1.00000 -66.46962 1.00000
+ 37 -66.46924 1.00000 -66.46924 1.00000
+ 38 -66.46916 1.00000 -66.46916 1.00000
+ 39 -66.46332 1.00000 -66.46332 1.00000
+ 40 -66.46310 1.00000 -66.46310 1.00000
+ 41 -66.40776 1.00000 -66.40776 1.00000
+ 42 -66.40748 1.00000 -66.40748 1.00000
+ 43 -66.37329 1.00000 -66.37329 1.00000
+ 44 -66.37320 1.00000 -66.37320 1.00000
+ 45 -66.36123 1.00000 -66.36123 1.00000
+ 46 -66.36057 1.00000 -66.36057 1.00000
+ 47 -66.35859 1.00000 -66.35859 1.00000
+ 48 -66.35842 1.00000 -66.35842 1.00000
+ 49 -37.97231 1.00000 -37.97231 1.00000
+ 50 -37.96533 1.00000 -37.96533 1.00000
+ 51 -37.96381 1.00000 -37.96381 1.00000
+ 52 -33.76779 1.00000 -33.76779 1.00000
+ 53 -33.76613 1.00000 -33.76613 1.00000
+ 54 -33.71606 1.00000 -33.71606 1.00000
+ 55 -33.71354 1.00000 -33.71354 1.00000
+ 56 -33.71290 1.00000 -33.71290 1.00000
+ 57 -33.71281 1.00000 -33.71281 1.00000
+ 58 -33.66340 1.00000 -33.66340 1.00000
+ 59 -33.66331 1.00000 -33.66331 1.00000
+ 60 -33.66240 1.00000 -33.66240 1.00000
+ 61 -33.66116 1.00000 -33.66116 1.00000
+ 62 -33.61802 1.00000 -33.61802 1.00000
+ 63 -33.61273 1.00000 -33.61273 1.00000
+ 64 -33.61266 1.00000 -33.61266 1.00000
+ 65 -33.61059 1.00000 -33.61059 1.00000
+ 66 -33.61046 1.00000 -33.61046 1.00000
+ 67 -33.61039 1.00000 -33.61039 1.00000
+ 68 -33.61018 1.00000 -33.61018 1.00000
+ 69 -33.60755 1.00000 -33.60755 1.00000
+ 70 -33.59766 1.00000 -33.59766 1.00000
+ 71 -33.59250 1.00000 -33.59250 1.00000
+ 72 -33.58898 1.00000 -33.58898 1.00000
+ 73 -33.58747 1.00000 -33.58747 1.00000
+ 74 -33.57814 1.00000 -33.57814 1.00000
+ 75 -33.57798 1.00000 -33.57798 1.00000
+ 76 -33.57449 1.00000 -33.57449 1.00000
+ 77 -33.57386 1.00000 -33.57386 1.00000
+ 78 -33.57090 1.00000 -33.57090 1.00000
+ 79 -33.57073 1.00000 -33.57073 1.00000
+ 80 -33.56277 1.00000 -33.56277 1.00000
+ 81 -33.55932 1.00000 -33.55932 1.00000
+ 82 -33.55768 1.00000 -33.55768 1.00000
+ 83 -33.55512 1.00000 -33.55512 1.00000
+ 84 -33.55145 1.00000 -33.55145 1.00000
+ 85 -33.54830 1.00000 -33.54830 1.00000
+ 86 -33.54532 1.00000 -33.54532 1.00000
+ 87 -33.54166 1.00000 -33.54166 1.00000
+ 88 -33.54098 1.00000 -33.54098 1.00000
+ 89 -33.53837 1.00000 -33.53837 1.00000
+ 90 -33.53593 1.00000 -33.53593 1.00000
+ 91 -33.53588 1.00000 -33.53588 1.00000
+ 92 -33.53517 1.00000 -33.53517 1.00000
+ 93 -33.52908 1.00000 -33.52908 1.00000
+ 94 -33.52536 1.00000 -33.52536 1.00000
+ 95 -33.52289 1.00000 -33.52289 1.00000
+ 96 -33.52192 1.00000 -33.52192 1.00000
+ 97 -33.52160 1.00000 -33.52160 1.00000
+ 98 -33.50577 1.00000 -33.50577 1.00000
+ 99 -33.50423 1.00000 -33.50423 1.00000
+ 100 -33.50219 1.00000 -33.50219 1.00000
+ 101 -33.50172 1.00000 -33.50172 1.00000
+ 102 -33.49403 1.00000 -33.49403 1.00000
+ 103 -33.49309 1.00000 -33.49309 1.00000
+ 104 -33.49032 1.00000 -33.49032 1.00000
+ 105 -33.49025 1.00000 -33.49025 1.00000
+ 106 -33.44933 1.00000 -33.44933 1.00000
+ 107 -33.44462 1.00000 -33.44462 1.00000
+ 108 -33.44276 1.00000 -33.44276 1.00000
+ 109 -33.44231 1.00000 -33.44231 1.00000
+ 110 -33.44015 1.00000 -33.44015 1.00000
+ 111 -33.43845 1.00000 -33.43845 1.00000
+ 112 -33.43444 1.00000 -33.43444 1.00000
+ 113 -33.43161 1.00000 -33.43161 1.00000
+ 114 -33.43049 1.00000 -33.43049 1.00000
+ 115 -33.42715 1.00000 -33.42715 1.00000
+ 116 -33.42604 1.00000 -33.42604 1.00000
+ 117 -33.42094 1.00000 -33.42094 1.00000
+ 118 -33.41803 1.00000 -33.41803 1.00000
+ 119 -33.41113 1.00000 -33.41113 1.00000
+ 120 -33.41022 1.00000 -33.41022 1.00000
+ 121 -33.40970 1.00000 -33.40970 1.00000
+ 122 -33.40954 1.00000 -33.40954 1.00000
+ 123 -33.40622 1.00000 -33.40622 1.00000
+ 124 -33.40317 1.00000 -33.40317 1.00000
+ 125 -33.39764 1.00000 -33.39764 1.00000
+ 126 -33.39628 1.00000 -33.39628 1.00000
+ 127 -33.39527 1.00000 -33.39527 1.00000
+ 128 -33.39217 1.00000 -33.39217 1.00000
+ 129 -33.39203 1.00000 -33.39203 1.00000
+ 130 -33.38672 1.00000 -33.38672 1.00000
+ 131 -33.38454 1.00000 -33.38454 1.00000
+ 132 -33.38448 1.00000 -33.38448 1.00000
+ 133 -33.38374 1.00000 -33.38374 1.00000
+ 134 -33.38307 1.00000 -33.38307 1.00000
+ 135 -33.37911 1.00000 -33.37911 1.00000
+ 136 -33.37894 1.00000 -33.37894 1.00000
+ 137 -33.37446 1.00000 -33.37446 1.00000
+ 138 -33.37389 1.00000 -33.37389 1.00000
+ 139 -33.37124 1.00000 -33.37124 1.00000
+ 140 -33.36950 1.00000 -33.36950 1.00000
+ 141 -33.36742 1.00000 -33.36742 1.00000
+ 142 -33.29197 1.00000 -33.29197 1.00000
+ 143 -33.29044 1.00000 -33.29044 1.00000
+ 144 -33.28986 1.00000 -33.28986 1.00000
+ 145 -33.28899 1.00000 -33.28899 1.00000
+ 146 -33.28512 1.00000 -33.28512 1.00000
+ 147 -33.28365 1.00000 -33.28365 1.00000
+ 148 -33.28229 1.00000 -33.28229 1.00000
+ 149 -33.28217 1.00000 -33.28217 1.00000
+ 150 -33.28090 1.00000 -33.28090 1.00000
+ 151 -33.28061 1.00000 -33.28061 1.00000
+ 152 -33.28057 1.00000 -33.28057 1.00000
+ 153 -33.28033 1.00000 -33.28033 1.00000
+ 154 -33.21728 1.00000 -33.21728 1.00000
+ 155 -33.21687 1.00000 -33.21687 1.00000
+ 156 -33.21662 1.00000 -33.21662 1.00000
+ 157 -33.21629 1.00000 -33.21629 1.00000
+ 158 -33.21102 1.00000 -33.21102 1.00000
+ 159 -33.21102 1.00000 -33.21102 1.00000
+ 160 -33.21043 1.00000 -33.21043 1.00000
+ 161 -33.21007 1.00000 -33.21007 1.00000
+ 162 -33.20974 1.00000 -33.20974 1.00000
+ 163 -33.20940 1.00000 -33.20940 1.00000
+ 164 -33.20357 1.00000 -33.20357 1.00000
+ 165 -33.20340 1.00000 -33.20340 1.00000
+ 166 -33.19392 1.00000 -33.19392 1.00000
+ 167 -33.19369 1.00000 -33.19369 1.00000
+ 168 -33.19357 1.00000 -33.19357 1.00000
+ 169 -33.19312 1.00000 -33.19312 1.00000
+ 170 -33.18796 1.00000 -33.18796 1.00000
+ 171 -33.18755 1.00000 -33.18755 1.00000
+ 172 -33.15484 1.00000 -33.15484 1.00000
+ 173 -33.15430 1.00000 -33.15430 1.00000
+ 174 -33.15024 1.00000 -33.15024 1.00000
+ 175 -33.14997 1.00000 -33.14997 1.00000
+ 176 -33.13408 1.00000 -33.13408 1.00000
+ 177 -33.13349 1.00000 -33.13349 1.00000
+ 178 -33.11891 1.00000 -33.11891 1.00000
+ 179 -33.11849 1.00000 -33.11849 1.00000
+ 180 -33.11592 1.00000 -33.11592 1.00000
+ 181 -33.11454 1.00000 -33.11454 1.00000
+ 182 -33.10461 1.00000 -33.10461 1.00000
+ 183 -33.10441 1.00000 -33.10441 1.00000
+ 184 -33.10228 1.00000 -33.10228 1.00000
+ 185 -33.10110 1.00000 -33.10110 1.00000
+ 186 -33.09924 1.00000 -33.09924 1.00000
+ 187 -33.09912 1.00000 -33.09912 1.00000
+ 188 -33.09840 1.00000 -33.09840 1.00000
+ 189 -33.09779 1.00000 -33.09779 1.00000
+ 190 -33.09168 1.00000 -33.09168 1.00000
+ 191 -33.09062 1.00000 -33.09062 1.00000
+ 192 -33.08923 1.00000 -33.08923 1.00000
+ 193 -33.08840 1.00000 -33.08840 1.00000
+ 194 -33.08368 1.00000 -33.08368 1.00000
+ 195 -33.08360 1.00000 -33.08360 1.00000
+ 196 -14.35623 1.00000 -14.35623 1.00000
+ 197 -13.94367 1.00000 -13.94367 1.00000
+ 198 -13.89314 1.00000 -13.89314 1.00000
+ 199 -13.87496 1.00000 -13.87496 1.00000
+ 200 -13.86816 1.00000 -13.86816 1.00000
+ 201 -13.83296 1.00000 -13.83296 1.00000
+ 202 -13.82241 1.00000 -13.82241 1.00000
+ 203 -13.80243 1.00000 -13.80243 1.00000
+ 204 -13.78493 1.00000 -13.78493 1.00000
+ 205 -13.72232 1.00000 -13.72232 1.00000
+ 206 -13.69864 1.00000 -13.69864 1.00000
+ 207 -13.69595 1.00000 -13.69595 1.00000
+ 208 -13.63180 1.00000 -13.63180 1.00000
+ 209 -13.57064 1.00000 -13.57064 1.00000
+ 210 -13.55561 1.00000 -13.55561 1.00000
+ 211 -13.55414 1.00000 -13.55414 1.00000
+ 212 -13.49534 1.00000 -13.49534 1.00000
+ 213 -13.43587 1.00000 -13.43587 1.00000
+ 214 -13.39259 1.00000 -13.39259 1.00000
+ 215 -13.36645 1.00000 -13.36645 1.00000
+ 216 -13.33764 1.00000 -13.33764 1.00000
+ 217 -13.32970 1.00000 -13.32970 1.00000
+ 218 -13.32841 1.00000 -13.32841 1.00000
+ 219 -13.31089 1.00000 -13.31089 1.00000
+ 220 -13.30966 1.00000 -13.30966 1.00000
+ 221 -13.30500 1.00000 -13.30500 1.00000
+ 222 -13.28583 1.00000 -13.28583 1.00000
+ 223 -13.27398 1.00000 -13.27398 1.00000
+ 224 -13.26259 1.00000 -13.26259 1.00000
+ 225 -13.23258 1.00000 -13.23258 1.00000
+ 226 -13.18884 1.00000 -13.18884 1.00000
+ 227 -13.18865 1.00000 -13.18865 1.00000
+ 228 -13.17250 1.00000 -13.17250 1.00000
+ 229 -13.15730 1.00000 -13.15730 1.00000
+ 230 -13.14573 1.00000 -13.14573 1.00000
+ 231 -13.14556 1.00000 -13.14556 1.00000
+ 232 -13.11106 1.00000 -13.11106 1.00000
+ 233 -13.10289 1.00000 -13.10289 1.00000
+ 234 -13.08792 1.00000 -13.08792 1.00000
+ 235 -13.07873 1.00000 -13.07873 1.00000
+ 236 -13.06930 1.00000 -13.06930 1.00000
+ 237 -13.06732 1.00000 -13.06732 1.00000
+ 238 -13.05623 1.00000 -13.05623 1.00000
+ 239 -12.99222 1.00000 -12.99222 1.00000
+ 240 -12.94789 1.00000 -12.94789 1.00000
+ 241 -12.92940 1.00000 -12.92940 1.00000
+ 242 -12.87580 1.00000 -12.87580 1.00000
+ 243 0.47748 1.00000 0.47748 1.00000
+ 244 0.49905 1.00000 0.49905 1.00000
+ 245 0.50400 1.00000 0.50400 1.00000
+ 246 0.61881 1.00000 0.61881 1.00000
+ 247 0.64843 1.00000 0.64843 1.00000
+ 248 1.00251 1.00000 1.00251 1.00000
+ 249 1.00997 1.00000 1.00997 1.00000
+ 250 1.01082 1.00000 1.01082 1.00000
+ 251 1.26593 1.00000 1.26593 1.00000
+ 252 1.27516 1.00000 1.27516 1.00000
+ 253 1.40478 1.00000 1.40478 1.00000
+ 254 1.41347 1.00000 1.41347 1.00000
+ 255 1.41786 1.00000 1.41786 1.00000
+ 256 1.53013 1.00000 1.53013 1.00000
+ 257 1.54051 1.00000 1.54051 1.00000
+ 258 1.56860 1.00000 1.56860 1.00000
+ 259 1.58231 1.00000 1.58231 1.00000
+ 260 1.62149 1.00000 1.62149 1.00000
+ 261 1.62443 1.00000 1.62443 1.00000
+ 262 1.64357 1.00000 1.64357 1.00000
+ 263 1.65233 1.00000 1.65233 1.00000
+ 264 1.68794 1.00000 1.68794 1.00000
+ 265 1.69388 1.00000 1.69388 1.00000
+ 266 1.70309 1.00000 1.70309 1.00000
+ 267 1.74607 1.00000 1.74607 1.00000
+ 268 1.77130 1.00000 1.77130 1.00000
+ 269 1.79397 1.00000 1.79397 1.00000
+ 270 1.79715 1.00000 1.79715 1.00000
+ 271 1.83483 1.00000 1.83483 1.00000
+ 272 1.83988 1.00000 1.83988 1.00000
+ 273 1.91260 1.00000 1.91260 1.00000
+ 274 1.92142 1.00000 1.92142 1.00000
+ 275 1.93785 1.00000 1.93785 1.00000
+ 276 2.04175 1.00000 2.04175 1.00000
+ 277 2.09988 1.00000 2.09988 1.00000
+ 278 2.11334 1.00000 2.11334 1.00000
+ 279 2.16935 1.00000 2.16935 1.00000
+ 280 2.21287 1.00000 2.21287 1.00000
+ 281 2.26898 1.00000 2.26898 1.00000
+ 282 2.27064 1.00000 2.27064 1.00000
+ 283 2.31521 1.00000 2.31521 1.00000
+ 284 2.40550 1.00000 2.40550 1.00000
+ 285 2.46166 1.00000 2.46166 1.00000
+ 286 2.49810 1.00000 2.49810 1.00000
+ 287 2.50089 1.00000 2.50089 1.00000
+ 288 2.56123 1.00000 2.56123 1.00000
+ 289 2.58214 1.00000 2.58214 1.00000
+ 290 2.58317 1.00000 2.58317 1.00000
+ 291 2.66659 1.00000 2.66659 1.00000
+ 292 2.67234 1.00000 2.67234 1.00000
+ 293 2.74291 1.00000 2.74291 1.00000
+ 294 2.77212 1.00000 2.77212 1.00000
+ 295 2.81479 1.00000 2.81479 1.00000
+ 296 2.89024 1.00000 2.89024 1.00000
+ 297 2.90457 1.00000 2.90457 1.00000
+ 298 2.93643 1.00000 2.93643 1.00000
+ 299 3.01327 1.00000 3.01327 1.00000
+ 300 3.05578 1.00000 3.05578 1.00000
+ 301 3.07012 1.00000 3.07012 1.00000
+ 302 3.17788 1.00000 3.17788 1.00000
+ 303 3.24431 1.00000 3.24431 1.00000
+ 304 3.30082 1.00000 3.30082 1.00000
+ 305 3.41504 1.00000 3.41504 1.00000
+ 306 3.43543 1.00000 3.43543 1.00000
+ 307 3.44689 1.00000 3.44689 1.00000
+ 308 3.46971 1.00000 3.46971 1.00000
+ 309 3.48405 1.00000 3.48405 1.00000
+ 310 3.60894 1.00000 3.60894 1.00000
+ 311 3.62814 1.00000 3.62814 1.00000
+ 312 3.63894 1.00000 3.63894 1.00000
+ 313 3.78225 1.00000 3.78225 1.00000
+ 314 4.00125 1.00000 4.00125 1.00000
+ 315 4.02627 1.00000 4.02627 1.00000
+ 316 4.04598 1.00000 4.04598 1.00000
+ 317 4.07861 1.00000 4.07861 1.00000
+ 318 4.10998 1.00000 4.10998 1.00000
+ 319 4.13384 1.00000 4.13384 1.00000
+ 320 4.14331 1.00000 4.14331 1.00000
+ 321 4.15459 1.00000 4.15459 1.00000
+ 322 4.17356 1.00000 4.17356 1.00000
+ 323 4.18669 1.00000 4.18669 1.00000
+ 324 4.19887 1.00000 4.19887 1.00000
+ 325 4.21321 1.00000 4.21321 1.00000
+ 326 4.26275 1.00000 4.26275 1.00000
+ 327 4.26861 1.00000 4.26861 1.00000
+ 328 4.31681 1.00000 4.31681 1.00000
+ 329 4.38070 1.00000 4.38070 1.00000
+ 330 4.38541 1.00000 4.38541 1.00000
+ 331 4.38641 1.00000 4.38641 1.00000
+ 332 4.39427 1.00000 4.39427 1.00000
+ 333 4.40824 1.00000 4.40824 1.00000
+ 334 4.41976 1.00000 4.41976 1.00000
+ 335 4.42152 1.00000 4.42152 1.00000
+ 336 4.45465 1.00000 4.45465 1.00000
+ 337 4.46531 1.00000 4.46531 1.00000
+ 338 4.47606 1.00000 4.47606 1.00000
+ 339 4.50088 1.00000 4.50088 1.00000
+ 340 4.50885 1.00000 4.50885 1.00000
+ 341 4.55464 1.00000 4.55464 1.00000
+ 342 4.56331 1.00000 4.56331 1.00000
+ 343 4.56801 1.00000 4.56801 1.00000
+ 344 4.57790 1.00000 4.57790 1.00000
+ 345 4.59339 1.00000 4.59339 1.00000
+ 346 4.60532 1.00000 4.60532 1.00000
+ 347 4.61912 1.00000 4.61912 1.00000
+ 348 4.62007 1.00000 4.62007 1.00000
+ 349 4.62616 1.00000 4.62616 1.00000
+ 350 4.67681 1.00000 4.67681 1.00000
+ 351 4.69399 1.00000 4.69399 1.00000
+ 352 4.70950 1.00000 4.70950 1.00000
+ 353 4.73059 1.00000 4.73059 1.00000
+ 354 4.73411 1.00000 4.73411 1.00000
+ 355 4.78167 1.00000 4.78167 1.00000
+ 356 4.80043 1.00000 4.80043 1.00000
+ 357 4.80643 1.00000 4.80643 1.00000
+ 358 4.80764 1.00000 4.80764 1.00000
+ 359 4.82641 1.00000 4.82641 1.00000
+ 360 4.85673 1.00000 4.85673 1.00000
+ 361 4.86821 1.00000 4.86821 1.00000
+ 362 4.89136 1.00000 4.89136 1.00000
+ 363 4.96769 1.00000 4.96769 1.00000
+ 364 4.99272 1.00000 4.99272 1.00000
+ 365 5.00256 1.00000 5.00256 1.00000
+ 366 5.00783 1.00000 5.00783 1.00000
+ 367 5.01954 1.00000 5.01954 1.00000
+ 368 5.04253 1.00000 5.04253 1.00000
+ 369 5.06014 1.00000 5.06014 1.00000
+ 370 5.12093 1.00000 5.12093 1.00000
+ 371 5.12406 1.00000 5.12406 1.00000
+ 372 5.13051 1.00000 5.13051 1.00000
+ 373 5.22382 1.00000 5.22382 1.00000
+ 374 5.24693 0.99999 5.24693 0.99999
+ 375 5.25864 0.99999 5.25864 0.99999
+ 376 5.27079 0.99999 5.27079 0.99999
+ 377 5.31696 0.99999 5.31696 0.99999
+ 378 5.31956 0.99999 5.31956 0.99999
+ 379 5.36783 0.99998 5.36783 0.99998
+ 380 5.45673 0.99995 5.45673 0.99995
+ 381 5.48193 0.99994 5.48193 0.99994
+ 382 5.51414 0.99991 5.51414 0.99991
+ 383 5.52739 0.99990 5.52739 0.99990
+ 384 7.23584 0.00038 7.23584 0.00038
+ 385 9.53075 0.00000 9.53075 0.00000
+ 386 10.86636 0.00000 10.86636 0.00000
+ 387 11.00150 0.00000 11.00150 0.00000
+ 388 11.03105 0.00000 11.03105 0.00000
+ 389 11.68798 0.00000 11.68798 0.00000
+ 390 12.11817 0.00000 12.11817 0.00000
+ 391 12.20810 0.00000 12.20810 0.00000
+ 392 12.38167 0.00000 12.38167 0.00000
+ 393 12.44295 0.00000 12.44295 0.00000
+ 394 12.48738 0.00000 12.48738 0.00000
+ 395 12.56314 0.00000 12.56314 0.00000
+ 396 12.59191 0.00000 12.59191 0.00000
+ 397 12.61094 0.00000 12.61094 0.00000
+ 398 12.85035 0.00000 12.85035 0.00000
+ 399 12.85325 0.00000 12.85325 0.00000
+ 400 13.03268 0.00000 13.03268 0.00000
+ 401 13.22000 0.00000 13.22000 0.00000
+ 402 13.23552 0.00000 13.23552 0.00000
+ 403 13.54548 0.00000 13.54548 0.00000
+ 404 13.60618 0.00000 13.60618 0.00000
+ 405 13.77627 0.00000 13.77627 0.00000
+ 406 13.84023 0.00000 13.84023 0.00000
+ 407 13.85490 0.00000 13.85490 0.00000
+ 408 14.01551 0.00000 14.01551 0.00000
+ 409 14.02034 0.00000 14.02034 0.00000
+ 410 14.02669 0.00000 14.02669 0.00000
+ 411 14.12151 0.00000 14.12151 0.00000
+ 412 14.22038 0.00000 14.22038 0.00000
+ 413 14.41601 0.00000 14.41601 0.00000
+ 414 14.42876 0.00000 14.42876 0.00000
+ 415 14.45722 0.00000 14.45722 0.00000
+ 416 14.63823 0.00000 14.63823 0.00000
+ 417 14.64212 0.00000 14.64212 0.00000
+ 418 14.84122 0.00000 14.84122 0.00000
+ 419 14.84861 0.00000 14.84861 0.00000
+ 420 14.96116 0.00000 14.96116 0.00000
+ 421 15.00577 0.00000 15.00577 0.00000
+ 422 15.01438 0.00000 15.01438 0.00000
+ 423 15.08776 0.00000 15.08776 0.00000
+ 424 15.18343 0.00000 15.18343 0.00000
+ 425 15.23813 0.00000 15.23813 0.00000
+ 426 15.33143 0.00000 15.33143 0.00000
+ 427 15.42410 0.00000 15.42410 0.00000
+ 428 15.43894 0.00000 15.43894 0.00000
+ 429 15.47607 0.00000 15.47607 0.00000
+ 430 15.49260 0.00000 15.49260 0.00000
+ 431 15.55399 0.00000 15.55399 0.00000
+ 432 15.65546 0.00000 15.65546 0.00000
+ 433 15.76172 0.00000 15.76172 0.00000
+ 434 15.87403 0.00000 15.87403 0.00000
+ 435 15.90103 0.00000 15.90103 0.00000
+ 436 15.99522 0.00000 15.99522 0.00000
+ 437 16.03423 0.00000 16.03423 0.00000
+ 438 16.19081 0.00000 16.19081 0.00000
+ 439 16.25659 0.00000 16.25659 0.00000
+ 440 16.29470 0.00000 16.29470 0.00000
+ 441 16.33470 0.00000 16.33470 0.00000
+ 442 16.34376 0.00000 16.34376 0.00000
+ 443 16.37202 0.00000 16.37202 0.00000
+ 444 16.43137 0.00000 16.43137 0.00000
+ 445 16.44265 0.00000 16.44265 0.00000
+ 446 16.50729 0.00000 16.50729 0.00000
+ 447 16.53543 0.00000 16.53543 0.00000
+ 448 16.56807 0.00000 16.56807 0.00000
+ 449 16.60215 0.00000 16.60215 0.00000
+ 450 16.70509 0.00000 16.70509 0.00000
+ 451 16.70801 0.00000 16.70801 0.00000
+ 452 16.71975 0.00000 16.71975 0.00000
+ 453 16.82856 0.00000 16.82856 0.00000
+ 454 16.85282 0.00000 16.85282 0.00000
+ 455 16.96555 0.00000 16.96555 0.00000
+ 456 17.03969 0.00000 17.03969 0.00000
+ 457 17.04243 0.00000 17.04243 0.00000
+ 458 17.12993 0.00000 17.12993 0.00000
+ 459 17.15444 0.00000 17.15444 0.00000
+ 460 17.19109 0.00000 17.19109 0.00000
+ 461 17.21327 0.00000 17.21327 0.00000
+ 462 17.26876 0.00000 17.26876 0.00000
+ 463 17.33464 0.00000 17.33464 0.00000
+ 464 17.44803 0.00000 17.44802 0.00000
+
+Fermi level: 6.44857
+
+Gap: 1.708 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.03060 -0.00569 -0.01058
+ 1 Mg 0.01040 0.02090 -0.01027
+ 2 Mg -0.01157 -0.00706 0.04907
+ 3 Mg 0.00352 -0.03329 0.03487
+ 4 Mg -0.01040 -0.02090 0.01027
+ 5 Mg 0.00589 -0.00322 0.01786
+ 6 Mg 0.03060 0.00569 0.01058
+ 7 Mg 0.00887 0.01024 -0.04955
+ 8 Mg -0.01266 0.00207 -0.01412
+ 9 Mg -0.00352 0.03329 -0.03487
+ 10 Mg 0.03940 0.03895 -0.00120
+ 11 Mg 0.01157 0.00706 -0.04907
+ 12 Mg 0.03899 0.03285 -0.03980
+ 13 Mg 0.03057 -0.02712 -0.03743
+ 14 Mg -0.02773 0.05312 -0.03396
+ 15 Mg 0.01350 0.01818 0.01020
+ 16 Mg 0.04807 -0.00062 0.01812
+ 17 Mg -0.00798 -0.00083 0.03188
+ 18 Mg 0.00343 -0.04340 -0.00708
+ 19 Mg 0.00291 -0.01541 -0.01926
+ 20 Mg -0.01394 -0.00678 -0.02732
+ 21 Mg 0.02398 -0.01043 -0.00431
+ 22 Mg 0.06078 -0.01598 -0.01527
+ 23 Mg -0.04821 -0.00305 -0.01607
+ 24 Mg -0.01645 0.03071 -0.02039
+ 25 Mg 0.01291 0.01667 -0.01606
+ 26 Mg 0.01900 -0.01593 -0.00596
+ 27 Mg -0.00291 0.01541 0.01926
+ 28 Mg -0.00343 0.04340 0.00708
+ 29 Mg -0.04807 0.00062 -0.01812
+ 30 Mg -0.01350 -0.01818 -0.01020
+ 31 Mg 0.02773 -0.05312 0.03396
+ 32 Mg -0.03555 0.02787 -0.01719
+ 33 Mg -0.01291 -0.01667 0.01606
+ 34 Mg 0.01645 -0.03071 0.02039
+ 35 Mg -0.06078 0.01598 0.01527
+ 36 Mg -0.02398 0.01043 0.00431
+ 37 Mg 0.01394 0.00678 0.02732
+ 38 Mg 0.01266 -0.00207 0.01412
+ 39 Mg -0.00887 -0.01024 0.04955
+ 40 Mg -0.01900 0.01593 0.00596
+ 41 Mg -0.00589 0.00322 -0.01786
+ 42 Mg -0.03057 0.02712 0.03743
+ 43 Mg -0.03899 -0.03285 0.03980
+ 44 Mg 0.03555 -0.02787 0.01719
+ 45 Mg -0.03940 -0.03895 0.00120
+ 46 Mg 0.00798 0.00083 -0.03188
+ 47 Mg 0.04821 0.00305 0.01607
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.01340 0.02298 0.05831
+ 50 O 0.10538 0.03446 0.01979
+ 51 O 0.06152 -0.02553 0.05646
+ 52 O -0.02926 -0.01345 0.03992
+ 53 O -0.02466 -0.00417 0.01361
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O -0.02296 0.04803 0.00460
+ 56 O 0.02926 0.01345 -0.03992
+ 57 O -0.00109 -0.03065 0.00176
+ 58 O -0.01154 -0.00195 0.00637
+ 59 O -0.00000 0.00000 -0.00000
+ 60 O -0.00311 -0.05244 0.00979
+ 61 O -0.10538 -0.03446 -0.01979
+ 62 O -0.00977 0.02881 0.00423
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O 0.01340 -0.02298 -0.05831
+ 65 O -0.09245 -0.01563 0.05104
+ 66 O 0.00311 0.05244 -0.00979
+ 67 O -0.05211 0.05735 -0.07684
+ 68 O 0.01371 -0.02468 0.03974
+ 69 O -0.06152 0.02553 -0.05646
+ 70 O 0.01171 0.00198 -0.00646
+ 71 O 0.02296 -0.04803 -0.00460
+ 72 O -0.02324 -0.03300 -0.05220
+ 73 O -0.03231 0.02154 -0.02947
+ 74 O 0.02466 0.00417 -0.01361
+ 75 O -0.04916 -0.03355 -0.02377
+ 76 O 0.00000 -0.00000 -0.00000
+ 77 O -0.05109 -0.00014 0.00444
+ 78 O 0.03231 -0.02154 0.02947
+ 79 O 0.02324 0.03300 0.05220
+ 80 O 0.01154 0.00195 -0.00637
+ 81 O -0.02247 0.03213 -0.07802
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.04504 -0.00904 -0.10283
+ 84 O -0.01371 0.02468 -0.03974
+ 85 O 0.05211 -0.05735 0.07684
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.09245 0.01563 -0.05104
+ 88 O -0.04504 0.00904 0.10283
+ 89 O 0.00977 -0.02881 -0.00423
+ 90 O 0.00000 0.00000 -0.00000
+ 91 O -0.01171 -0.00198 0.00646
+ 92 O 0.05109 0.00014 -0.00444
+ 93 O 0.00109 0.03065 -0.00176
+ 94 O 0.04916 0.03355 0.02377
+ 95 O 0.02247 -0.03213 0.07802
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO OOMMO
+ O Mgg MOMg O
+ OMg MOMgg MgMMg
+ OMggOO OMgO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.269549 0.132152 7.781777 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.573053 -2.169949 7.114143 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.188803 5.266752 7.779364 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.405326 2.906866 7.053935 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.854328 0.136326 7.829875 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.666896 0.578907 6.328605 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.550824 -2.165775 7.162240 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006916 -1.728826 5.729756 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.489801 -1.281516 4.268341 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.032125 5.227627 7.890082 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.617725 5.664829 6.467675 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.751352 2.867741 7.164653 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.836468 3.356486 5.665913 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.802767 3.758100 4.268327 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.474499 0.511229 6.450316 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.899535 0.955593 4.993507 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.749034 1.432017 3.541852 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.204610 -1.717203 5.697211 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580747 -1.333138 4.266634 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005511 -0.804475 2.815177 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.565660 5.675907 6.385378 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.156611 6.240441 5.318006 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.540306 6.531368 3.551648 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.330115 3.303631 5.741040 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.886197 3.472175 4.479832 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.181067 3.992084 2.773868 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.022023 1.009826 4.977036 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442962 1.385511 3.589402 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856703 1.914173 2.137945 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.186485 -0.850981 2.862727 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.537916 -0.374558 1.411072 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.037049 0.069806 -0.045737 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.224226 6.116112 4.988301 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.899792 6.757067 3.630711 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.167472 7.276976 1.924747 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.259031 4.217783 2.852931 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.875336 4.508710 1.086573 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.846935 5.073244 0.019201 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.927251 1.862552 2.136238 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.444367 2.309862 0.674823 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.727779 -0.428791 1.427543 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.104346 0.002129 0.075973 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.228310 6.991051 2.136252 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.555193 7.392665 0.738666 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.806851 4.633039 1.416278 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.336451 5.084322 -0.063096 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.545192 2.298239 0.707368 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.700962 7.445520 0.663539 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303040 -0.218713 4.622597 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.497874 7.770276 3.928892 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.283490 4.966213 4.553314 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.064279 2.613298 3.933022 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.774649 -0.130939 4.578763 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.755129 7.567911 3.866401 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.966798 8.135853 2.471557 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.259367 8.527774 1.128011 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.535622 4.969749 4.524446 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.058292 2.772936 3.871695 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.533204 2.978875 2.475687 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.076512 3.508911 1.071499 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865590 0.799748 1.781982 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.840894 1.156322 0.374584 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660433 7.976215 2.532884 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.956959 8.741101 0.942948 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.672773 6.393587 8.134832 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.564764 5.782939 1.851265 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.016913 6.246361 0.355051 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.473855 3.181240 2.538178 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.044183 3.583230 1.177169 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.596077 1.300403 8.247862 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.212099 0.711975 1.825816 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.705643 1.234365 0.362527 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.499570 6.366714 8.249542 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.278825 6.834090 6.696155 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.674542 7.165921 5.227410 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.254347 5.779402 1.880133 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.849132 6.190962 0.518667 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.471821 1.287717 7.998985 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.202128 1.740906 6.809185 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.675684 2.008050 5.461631 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.403443 -0.575287 6.029995 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.965630 6.846775 6.945032 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.357787 7.240240 5.333079 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.298188 4.502790 6.049528 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.062120 1.767779 6.694476 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.540641 2.221377 5.276568 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.731808 -0.653330 6.042052 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.869593 4.558190 5.885912 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:17:25 45.960091 -3.66 +0.0000
+iter: 2 19:17:30 45.959888 -4.67 -3.65 +0.0000
+iter: 3 19:17:34 45.960056c -5.68 -3.67 +0.0000
+iter: 4 19:17:39 45.960305c -5.53 -3.73 +0.0000
+iter: 5 19:17:43 45.960341c -6.13 -4.04c +0.0000
+iter: 6 19:17:48 45.960368c -6.85 -4.38c +0.0000
+iter: 7 19:17:52 45.960365c -7.61c -4.61c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (1.668725, -9.288947, 0.178617) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1307.863169
+Potential: +1818.441802
+External: +0.000000
+XC: -473.381561
+Entropy (-ST): -0.001710
+Local: +8.764149
+SIC: +0.000000
+--------------------------
+Free energy: +45.959510
+Extrapolated: +45.960365
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.26645 1.00000 -71.26645 1.00000
+ 1 -66.97271 1.00000 -66.97271 1.00000
+ 2 -66.97264 1.00000 -66.97264 1.00000
+ 3 -66.92031 1.00000 -66.92031 1.00000
+ 4 -66.91973 1.00000 -66.91973 1.00000
+ 5 -66.91960 1.00000 -66.91960 1.00000
+ 6 -66.91904 1.00000 -66.91904 1.00000
+ 7 -66.82243 1.00000 -66.82243 1.00000
+ 8 -66.82124 1.00000 -66.82124 1.00000
+ 9 -66.82042 1.00000 -66.82042 1.00000
+ 10 -66.81964 1.00000 -66.81964 1.00000
+ 11 -66.81084 1.00000 -66.81084 1.00000
+ 12 -66.81016 1.00000 -66.81016 1.00000
+ 13 -66.80981 1.00000 -66.80981 1.00000
+ 14 -66.80967 1.00000 -66.80967 1.00000
+ 15 -66.77085 1.00000 -66.77085 1.00000
+ 16 -66.77067 1.00000 -66.77067 1.00000
+ 17 -66.77011 1.00000 -66.77011 1.00000
+ 18 -66.77010 1.00000 -66.77010 1.00000
+ 19 -66.66854 1.00000 -66.66854 1.00000
+ 20 -66.66749 1.00000 -66.66749 1.00000
+ 21 -66.66702 1.00000 -66.66702 1.00000
+ 22 -66.66697 1.00000 -66.66697 1.00000
+ 23 -66.66510 1.00000 -66.66510 1.00000
+ 24 -66.66385 1.00000 -66.66385 1.00000
+ 25 -66.66373 1.00000 -66.66373 1.00000
+ 26 -66.66236 1.00000 -66.66236 1.00000
+ 27 -66.65823 1.00000 -66.65823 1.00000
+ 28 -66.65800 1.00000 -66.65800 1.00000
+ 29 -66.65621 1.00000 -66.65621 1.00000
+ 30 -66.65589 1.00000 -66.65589 1.00000
+ 31 -66.55802 1.00000 -66.55802 1.00000
+ 32 -66.55765 1.00000 -66.55765 1.00000
+ 33 -66.55713 1.00000 -66.55713 1.00000
+ 34 -66.55711 1.00000 -66.55711 1.00000
+ 35 -66.46694 1.00000 -66.46694 1.00000
+ 36 -66.46644 1.00000 -66.46644 1.00000
+ 37 -66.46608 1.00000 -66.46608 1.00000
+ 38 -66.46599 1.00000 -66.46599 1.00000
+ 39 -66.45915 1.00000 -66.45915 1.00000
+ 40 -66.45893 1.00000 -66.45893 1.00000
+ 41 -66.40618 1.00000 -66.40618 1.00000
+ 42 -66.40590 1.00000 -66.40590 1.00000
+ 43 -66.36544 1.00000 -66.36544 1.00000
+ 44 -66.36536 1.00000 -66.36536 1.00000
+ 45 -66.35609 1.00000 -66.35609 1.00000
+ 46 -66.35544 1.00000 -66.35544 1.00000
+ 47 -66.35351 1.00000 -66.35351 1.00000
+ 48 -66.35335 1.00000 -66.35335 1.00000
+ 49 -37.99726 1.00000 -37.99726 1.00000
+ 50 -37.98969 1.00000 -37.98969 1.00000
+ 51 -37.98750 1.00000 -37.98750 1.00000
+ 52 -33.78923 1.00000 -33.78923 1.00000
+ 53 -33.78765 1.00000 -33.78765 1.00000
+ 54 -33.73798 1.00000 -33.73798 1.00000
+ 55 -33.73560 1.00000 -33.73560 1.00000
+ 56 -33.73486 1.00000 -33.73486 1.00000
+ 57 -33.73483 1.00000 -33.73483 1.00000
+ 58 -33.68369 1.00000 -33.68369 1.00000
+ 59 -33.68361 1.00000 -33.68361 1.00000
+ 60 -33.68230 1.00000 -33.68230 1.00000
+ 61 -33.68129 1.00000 -33.68129 1.00000
+ 62 -33.63614 1.00000 -33.63614 1.00000
+ 63 -33.63265 1.00000 -33.63265 1.00000
+ 64 -33.63187 1.00000 -33.63187 1.00000
+ 65 -33.63158 1.00000 -33.63158 1.00000
+ 66 -33.63143 1.00000 -33.63143 1.00000
+ 67 -33.63142 1.00000 -33.63142 1.00000
+ 68 -33.63012 1.00000 -33.63012 1.00000
+ 69 -33.62668 1.00000 -33.62668 1.00000
+ 70 -33.59373 1.00000 -33.59373 1.00000
+ 71 -33.58736 1.00000 -33.58736 1.00000
+ 72 -33.58280 1.00000 -33.58280 1.00000
+ 73 -33.57977 1.00000 -33.57977 1.00000
+ 74 -33.57354 1.00000 -33.57354 1.00000
+ 75 -33.57237 1.00000 -33.57237 1.00000
+ 76 -33.57223 1.00000 -33.57223 1.00000
+ 77 -33.56994 1.00000 -33.56994 1.00000
+ 78 -33.56826 1.00000 -33.56826 1.00000
+ 79 -33.56361 1.00000 -33.56361 1.00000
+ 80 -33.55780 1.00000 -33.55780 1.00000
+ 81 -33.55539 1.00000 -33.55539 1.00000
+ 82 -33.55378 1.00000 -33.55378 1.00000
+ 83 -33.55014 1.00000 -33.55014 1.00000
+ 84 -33.54543 1.00000 -33.54543 1.00000
+ 85 -33.54510 1.00000 -33.54510 1.00000
+ 86 -33.54227 1.00000 -33.54227 1.00000
+ 87 -33.53867 1.00000 -33.53867 1.00000
+ 88 -33.53503 1.00000 -33.53503 1.00000
+ 89 -33.53387 1.00000 -33.53387 1.00000
+ 90 -33.53224 1.00000 -33.53224 1.00000
+ 91 -33.52999 1.00000 -33.52999 1.00000
+ 92 -33.52910 1.00000 -33.52910 1.00000
+ 93 -33.52106 1.00000 -33.52106 1.00000
+ 94 -33.51979 1.00000 -33.51979 1.00000
+ 95 -33.51882 1.00000 -33.51882 1.00000
+ 96 -33.51672 1.00000 -33.51672 1.00000
+ 97 -33.51618 1.00000 -33.51618 1.00000
+ 98 -33.49911 1.00000 -33.49911 1.00000
+ 99 -33.49767 1.00000 -33.49767 1.00000
+ 100 -33.49640 1.00000 -33.49640 1.00000
+ 101 -33.49542 1.00000 -33.49542 1.00000
+ 102 -33.48737 1.00000 -33.48737 1.00000
+ 103 -33.48648 1.00000 -33.48648 1.00000
+ 104 -33.48419 1.00000 -33.48419 1.00000
+ 105 -33.48410 1.00000 -33.48410 1.00000
+ 106 -33.44456 1.00000 -33.44456 1.00000
+ 107 -33.44008 1.00000 -33.44008 1.00000
+ 108 -33.43940 1.00000 -33.43940 1.00000
+ 109 -33.43873 1.00000 -33.43873 1.00000
+ 110 -33.43560 1.00000 -33.43560 1.00000
+ 111 -33.43451 1.00000 -33.43451 1.00000
+ 112 -33.43029 1.00000 -33.43029 1.00000
+ 113 -33.42867 1.00000 -33.42867 1.00000
+ 114 -33.42744 1.00000 -33.42744 1.00000
+ 115 -33.42269 1.00000 -33.42269 1.00000
+ 116 -33.41988 1.00000 -33.41988 1.00000
+ 117 -33.41477 1.00000 -33.41477 1.00000
+ 118 -33.41248 1.00000 -33.41248 1.00000
+ 119 -33.40740 1.00000 -33.40740 1.00000
+ 120 -33.40649 1.00000 -33.40649 1.00000
+ 121 -33.40608 1.00000 -33.40608 1.00000
+ 122 -33.40297 1.00000 -33.40297 1.00000
+ 123 -33.40243 1.00000 -33.40243 1.00000
+ 124 -33.40069 1.00000 -33.40069 1.00000
+ 125 -33.39297 1.00000 -33.39297 1.00000
+ 126 -33.39217 1.00000 -33.39217 1.00000
+ 127 -33.39180 1.00000 -33.39180 1.00000
+ 128 -33.38498 1.00000 -33.38498 1.00000
+ 129 -33.38370 1.00000 -33.38370 1.00000
+ 130 -33.38308 1.00000 -33.38308 1.00000
+ 131 -33.38187 1.00000 -33.38187 1.00000
+ 132 -33.38161 1.00000 -33.38161 1.00000
+ 133 -33.38066 1.00000 -33.38066 1.00000
+ 134 -33.37865 1.00000 -33.37865 1.00000
+ 135 -33.37540 1.00000 -33.37540 1.00000
+ 136 -33.37228 1.00000 -33.37228 1.00000
+ 137 -33.36953 1.00000 -33.36953 1.00000
+ 138 -33.36855 1.00000 -33.36855 1.00000
+ 139 -33.36663 1.00000 -33.36663 1.00000
+ 140 -33.36456 1.00000 -33.36456 1.00000
+ 141 -33.36425 1.00000 -33.36425 1.00000
+ 142 -33.29899 1.00000 -33.29899 1.00000
+ 143 -33.29749 1.00000 -33.29749 1.00000
+ 144 -33.29667 1.00000 -33.29667 1.00000
+ 145 -33.29599 1.00000 -33.29599 1.00000
+ 146 -33.29198 1.00000 -33.29198 1.00000
+ 147 -33.29046 1.00000 -33.29046 1.00000
+ 148 -33.28920 1.00000 -33.28920 1.00000
+ 149 -33.28892 1.00000 -33.28892 1.00000
+ 150 -33.28728 1.00000 -33.28728 1.00000
+ 151 -33.28693 1.00000 -33.28693 1.00000
+ 152 -33.28686 1.00000 -33.28686 1.00000
+ 153 -33.28666 1.00000 -33.28666 1.00000
+ 154 -33.21399 1.00000 -33.21399 1.00000
+ 155 -33.21359 1.00000 -33.21359 1.00000
+ 156 -33.21335 1.00000 -33.21335 1.00000
+ 157 -33.21303 1.00000 -33.21303 1.00000
+ 158 -33.20678 1.00000 -33.20678 1.00000
+ 159 -33.20677 1.00000 -33.20677 1.00000
+ 160 -33.20665 1.00000 -33.20665 1.00000
+ 161 -33.20639 1.00000 -33.20639 1.00000
+ 162 -33.20605 1.00000 -33.20605 1.00000
+ 163 -33.20561 1.00000 -33.20561 1.00000
+ 164 -33.19907 1.00000 -33.19907 1.00000
+ 165 -33.19890 1.00000 -33.19890 1.00000
+ 166 -33.19147 1.00000 -33.19147 1.00000
+ 167 -33.19124 1.00000 -33.19124 1.00000
+ 168 -33.19113 1.00000 -33.19113 1.00000
+ 169 -33.19068 1.00000 -33.19068 1.00000
+ 170 -33.18442 1.00000 -33.18442 1.00000
+ 171 -33.18400 1.00000 -33.18400 1.00000
+ 172 -33.15286 1.00000 -33.15286 1.00000
+ 173 -33.15233 1.00000 -33.15233 1.00000
+ 174 -33.14861 1.00000 -33.14861 1.00000
+ 175 -33.14836 1.00000 -33.14836 1.00000
+ 176 -33.13222 1.00000 -33.13222 1.00000
+ 177 -33.13158 1.00000 -33.13158 1.00000
+ 178 -33.11195 1.00000 -33.11195 1.00000
+ 179 -33.11109 1.00000 -33.11109 1.00000
+ 180 -33.11030 1.00000 -33.11030 1.00000
+ 181 -33.10938 1.00000 -33.10938 1.00000
+ 182 -33.09767 1.00000 -33.09767 1.00000
+ 183 -33.09754 1.00000 -33.09754 1.00000
+ 184 -33.09449 1.00000 -33.09449 1.00000
+ 185 -33.09447 1.00000 -33.09447 1.00000
+ 186 -33.09423 1.00000 -33.09423 1.00000
+ 187 -33.09366 1.00000 -33.09366 1.00000
+ 188 -33.09319 1.00000 -33.09319 1.00000
+ 189 -33.09295 1.00000 -33.09295 1.00000
+ 190 -33.08636 1.00000 -33.08636 1.00000
+ 191 -33.08532 1.00000 -33.08532 1.00000
+ 192 -33.08415 1.00000 -33.08415 1.00000
+ 193 -33.08335 1.00000 -33.08335 1.00000
+ 194 -33.07854 1.00000 -33.07854 1.00000
+ 195 -33.07847 1.00000 -33.07847 1.00000
+ 196 -14.35705 1.00000 -14.35705 1.00000
+ 197 -13.94345 1.00000 -13.94345 1.00000
+ 198 -13.89411 1.00000 -13.89411 1.00000
+ 199 -13.87682 1.00000 -13.87682 1.00000
+ 200 -13.86858 1.00000 -13.86858 1.00000
+ 201 -13.83074 1.00000 -13.83074 1.00000
+ 202 -13.82456 1.00000 -13.82456 1.00000
+ 203 -13.79609 1.00000 -13.79609 1.00000
+ 204 -13.78807 1.00000 -13.78807 1.00000
+ 205 -13.72698 1.00000 -13.72698 1.00000
+ 206 -13.69618 1.00000 -13.69618 1.00000
+ 207 -13.69269 1.00000 -13.69269 1.00000
+ 208 -13.62966 1.00000 -13.62966 1.00000
+ 209 -13.57332 1.00000 -13.57332 1.00000
+ 210 -13.55658 1.00000 -13.55658 1.00000
+ 211 -13.55093 1.00000 -13.55093 1.00000
+ 212 -13.49492 1.00000 -13.49492 1.00000
+ 213 -13.43479 1.00000 -13.43479 1.00000
+ 214 -13.38999 1.00000 -13.38999 1.00000
+ 215 -13.36996 1.00000 -13.36996 1.00000
+ 216 -13.33862 1.00000 -13.33862 1.00000
+ 217 -13.33273 1.00000 -13.33273 1.00000
+ 218 -13.32867 1.00000 -13.32867 1.00000
+ 219 -13.31752 1.00000 -13.31752 1.00000
+ 220 -13.31505 1.00000 -13.31505 1.00000
+ 221 -13.30531 1.00000 -13.30531 1.00000
+ 222 -13.29164 1.00000 -13.29164 1.00000
+ 223 -13.27538 1.00000 -13.27538 1.00000
+ 224 -13.26888 1.00000 -13.26888 1.00000
+ 225 -13.23731 1.00000 -13.23731 1.00000
+ 226 -13.18799 1.00000 -13.18799 1.00000
+ 227 -13.18360 1.00000 -13.18360 1.00000
+ 228 -13.17126 1.00000 -13.17126 1.00000
+ 229 -13.15573 1.00000 -13.15573 1.00000
+ 230 -13.14582 1.00000 -13.14582 1.00000
+ 231 -13.14227 1.00000 -13.14227 1.00000
+ 232 -13.10980 1.00000 -13.10980 1.00000
+ 233 -13.10103 1.00000 -13.10103 1.00000
+ 234 -13.08518 1.00000 -13.08518 1.00000
+ 235 -13.07558 1.00000 -13.07558 1.00000
+ 236 -13.06794 1.00000 -13.06794 1.00000
+ 237 -13.06475 1.00000 -13.06475 1.00000
+ 238 -13.05610 1.00000 -13.05610 1.00000
+ 239 -12.98802 1.00000 -12.98802 1.00000
+ 240 -12.93979 1.00000 -12.93979 1.00000
+ 241 -12.92364 1.00000 -12.92364 1.00000
+ 242 -12.86548 1.00000 -12.86548 1.00000
+ 243 0.47791 1.00000 0.47791 1.00000
+ 244 0.50051 1.00000 0.50051 1.00000
+ 245 0.50670 1.00000 0.50670 1.00000
+ 246 0.61731 1.00000 0.61731 1.00000
+ 247 0.64199 1.00000 0.64199 1.00000
+ 248 1.00339 1.00000 1.00339 1.00000
+ 249 1.01024 1.00000 1.01024 1.00000
+ 250 1.01236 1.00000 1.01236 1.00000
+ 251 1.26572 1.00000 1.26572 1.00000
+ 252 1.27441 1.00000 1.27441 1.00000
+ 253 1.40404 1.00000 1.40404 1.00000
+ 254 1.40781 1.00000 1.40781 1.00000
+ 255 1.41911 1.00000 1.41911 1.00000
+ 256 1.53271 1.00000 1.53271 1.00000
+ 257 1.54084 1.00000 1.54084 1.00000
+ 258 1.56832 1.00000 1.56832 1.00000
+ 259 1.58337 1.00000 1.58337 1.00000
+ 260 1.62175 1.00000 1.62175 1.00000
+ 261 1.62269 1.00000 1.62269 1.00000
+ 262 1.64828 1.00000 1.64828 1.00000
+ 263 1.65166 1.00000 1.65166 1.00000
+ 264 1.68984 1.00000 1.68984 1.00000
+ 265 1.69186 1.00000 1.69186 1.00000
+ 266 1.70991 1.00000 1.70991 1.00000
+ 267 1.74534 1.00000 1.74534 1.00000
+ 268 1.77181 1.00000 1.77181 1.00000
+ 269 1.79561 1.00000 1.79561 1.00000
+ 270 1.79836 1.00000 1.79836 1.00000
+ 271 1.83693 1.00000 1.83693 1.00000
+ 272 1.84333 1.00000 1.84333 1.00000
+ 273 1.91166 1.00000 1.91166 1.00000
+ 274 1.92298 1.00000 1.92298 1.00000
+ 275 1.93548 1.00000 1.93548 1.00000
+ 276 2.03811 1.00000 2.03811 1.00000
+ 277 2.10200 1.00000 2.10200 1.00000
+ 278 2.11570 1.00000 2.11570 1.00000
+ 279 2.16604 1.00000 2.16604 1.00000
+ 280 2.21591 1.00000 2.21591 1.00000
+ 281 2.27073 1.00000 2.27073 1.00000
+ 282 2.27485 1.00000 2.27485 1.00000
+ 283 2.31297 1.00000 2.31297 1.00000
+ 284 2.40481 1.00000 2.40481 1.00000
+ 285 2.46746 1.00000 2.46746 1.00000
+ 286 2.49524 1.00000 2.49524 1.00000
+ 287 2.50450 1.00000 2.50450 1.00000
+ 288 2.56225 1.00000 2.56225 1.00000
+ 289 2.57839 1.00000 2.57839 1.00000
+ 290 2.57936 1.00000 2.57936 1.00000
+ 291 2.67063 1.00000 2.67063 1.00000
+ 292 2.67146 1.00000 2.67146 1.00000
+ 293 2.74048 1.00000 2.74048 1.00000
+ 294 2.77818 1.00000 2.77818 1.00000
+ 295 2.81353 1.00000 2.81353 1.00000
+ 296 2.89208 1.00000 2.89208 1.00000
+ 297 2.90212 1.00000 2.90212 1.00000
+ 298 2.93715 1.00000 2.93715 1.00000
+ 299 3.01376 1.00000 3.01376 1.00000
+ 300 3.05464 1.00000 3.05464 1.00000
+ 301 3.06928 1.00000 3.06928 1.00000
+ 302 3.18088 1.00000 3.18088 1.00000
+ 303 3.24510 1.00000 3.24510 1.00000
+ 304 3.30550 1.00000 3.30550 1.00000
+ 305 3.41311 1.00000 3.41311 1.00000
+ 306 3.43246 1.00000 3.43246 1.00000
+ 307 3.44984 1.00000 3.44984 1.00000
+ 308 3.46975 1.00000 3.46975 1.00000
+ 309 3.48147 1.00000 3.48147 1.00000
+ 310 3.60626 1.00000 3.60626 1.00000
+ 311 3.62463 1.00000 3.62463 1.00000
+ 312 3.63986 1.00000 3.63986 1.00000
+ 313 3.78313 1.00000 3.78313 1.00000
+ 314 3.99665 1.00000 3.99665 1.00000
+ 315 4.01998 1.00000 4.01998 1.00000
+ 316 4.04440 1.00000 4.04440 1.00000
+ 317 4.07710 1.00000 4.07710 1.00000
+ 318 4.10917 1.00000 4.10917 1.00000
+ 319 4.13438 1.00000 4.13438 1.00000
+ 320 4.14214 1.00000 4.14214 1.00000
+ 321 4.15516 1.00000 4.15516 1.00000
+ 322 4.16980 1.00000 4.16980 1.00000
+ 323 4.18266 1.00000 4.18266 1.00000
+ 324 4.19945 1.00000 4.19945 1.00000
+ 325 4.21295 1.00000 4.21295 1.00000
+ 326 4.26520 1.00000 4.26520 1.00000
+ 327 4.26614 1.00000 4.26614 1.00000
+ 328 4.31316 1.00000 4.31316 1.00000
+ 329 4.38264 1.00000 4.38264 1.00000
+ 330 4.38584 1.00000 4.38584 1.00000
+ 331 4.38926 1.00000 4.38926 1.00000
+ 332 4.39666 1.00000 4.39666 1.00000
+ 333 4.41274 1.00000 4.41274 1.00000
+ 334 4.42345 1.00000 4.42345 1.00000
+ 335 4.42376 1.00000 4.42376 1.00000
+ 336 4.45419 1.00000 4.45419 1.00000
+ 337 4.46503 1.00000 4.46503 1.00000
+ 338 4.47774 1.00000 4.47774 1.00000
+ 339 4.50596 1.00000 4.50596 1.00000
+ 340 4.50717 1.00000 4.50717 1.00000
+ 341 4.55447 1.00000 4.55447 1.00000
+ 342 4.56218 1.00000 4.56218 1.00000
+ 343 4.56478 1.00000 4.56478 1.00000
+ 344 4.58196 1.00000 4.58196 1.00000
+ 345 4.59301 1.00000 4.59301 1.00000
+ 346 4.60639 1.00000 4.60639 1.00000
+ 347 4.61367 1.00000 4.61367 1.00000
+ 348 4.61816 1.00000 4.61816 1.00000
+ 349 4.62332 1.00000 4.62332 1.00000
+ 350 4.67531 1.00000 4.67531 1.00000
+ 351 4.69309 1.00000 4.69309 1.00000
+ 352 4.70932 1.00000 4.70932 1.00000
+ 353 4.72899 1.00000 4.72899 1.00000
+ 354 4.73537 1.00000 4.73537 1.00000
+ 355 4.78138 1.00000 4.78138 1.00000
+ 356 4.80242 1.00000 4.80242 1.00000
+ 357 4.80792 1.00000 4.80792 1.00000
+ 358 4.80846 1.00000 4.80846 1.00000
+ 359 4.83053 1.00000 4.83053 1.00000
+ 360 4.85525 1.00000 4.85525 1.00000
+ 361 4.87391 1.00000 4.87391 1.00000
+ 362 4.89526 1.00000 4.89526 1.00000
+ 363 4.97238 1.00000 4.97238 1.00000
+ 364 4.98785 1.00000 4.98785 1.00000
+ 365 4.99882 1.00000 4.99882 1.00000
+ 366 5.00530 1.00000 5.00530 1.00000
+ 367 5.01584 1.00000 5.01584 1.00000
+ 368 5.04131 1.00000 5.04131 1.00000
+ 369 5.06044 1.00000 5.06044 1.00000
+ 370 5.11828 1.00000 5.11828 1.00000
+ 371 5.12880 1.00000 5.12880 1.00000
+ 372 5.13042 1.00000 5.13042 1.00000
+ 373 5.22659 0.99999 5.22659 0.99999
+ 374 5.25052 0.99999 5.25052 0.99999
+ 375 5.26110 0.99999 5.26110 0.99999
+ 376 5.27298 0.99999 5.27298 0.99999
+ 377 5.32056 0.99999 5.32056 0.99999
+ 378 5.32194 0.99999 5.32194 0.99999
+ 379 5.36510 0.99998 5.36510 0.99998
+ 380 5.45499 0.99995 5.45499 0.99995
+ 381 5.48522 0.99993 5.48522 0.99993
+ 382 5.51928 0.99990 5.51928 0.99990
+ 383 5.53345 0.99988 5.53345 0.99988
+ 384 7.21130 0.00044 7.21130 0.00044
+ 385 9.52075 0.00000 9.52075 0.00000
+ 386 10.83388 0.00000 10.83388 0.00000
+ 387 10.96627 0.00000 10.96627 0.00000
+ 388 11.00801 0.00000 11.00801 0.00000
+ 389 11.69243 0.00000 11.69243 0.00000
+ 390 12.10862 0.00000 12.10862 0.00000
+ 391 12.20509 0.00000 12.20509 0.00000
+ 392 12.38630 0.00000 12.38630 0.00000
+ 393 12.44539 0.00000 12.44539 0.00000
+ 394 12.48668 0.00000 12.48668 0.00000
+ 395 12.56420 0.00000 12.56420 0.00000
+ 396 12.59290 0.00000 12.59290 0.00000
+ 397 12.61359 0.00000 12.61359 0.00000
+ 398 12.84721 0.00000 12.84721 0.00000
+ 399 12.85454 0.00000 12.85454 0.00000
+ 400 13.03531 0.00000 13.03531 0.00000
+ 401 13.22142 0.00000 13.22142 0.00000
+ 402 13.23360 0.00000 13.23360 0.00000
+ 403 13.53851 0.00000 13.53851 0.00000
+ 404 13.61214 0.00000 13.61214 0.00000
+ 405 13.77413 0.00000 13.77413 0.00000
+ 406 13.83729 0.00000 13.83729 0.00000
+ 407 13.85591 0.00000 13.85591 0.00000
+ 408 14.01727 0.00000 14.01727 0.00000
+ 409 14.02460 0.00000 14.02460 0.00000
+ 410 14.03064 0.00000 14.03064 0.00000
+ 411 14.12078 0.00000 14.12078 0.00000
+ 412 14.22240 0.00000 14.22240 0.00000
+ 413 14.41412 0.00000 14.41412 0.00000
+ 414 14.42670 0.00000 14.42670 0.00000
+ 415 14.45677 0.00000 14.45677 0.00000
+ 416 14.64218 0.00000 14.64218 0.00000
+ 417 14.64220 0.00000 14.64220 0.00000
+ 418 14.83704 0.00000 14.83704 0.00000
+ 419 14.84966 0.00000 14.84966 0.00000
+ 420 14.95731 0.00000 14.95731 0.00000
+ 421 15.00418 0.00000 15.00418 0.00000
+ 422 15.01025 0.00000 15.01025 0.00000
+ 423 15.09646 0.00000 15.09646 0.00000
+ 424 15.18406 0.00000 15.18406 0.00000
+ 425 15.23394 0.00000 15.23394 0.00000
+ 426 15.33406 0.00000 15.33406 0.00000
+ 427 15.42706 0.00000 15.42706 0.00000
+ 428 15.44390 0.00000 15.44390 0.00000
+ 429 15.47174 0.00000 15.47174 0.00000
+ 430 15.49804 0.00000 15.49804 0.00000
+ 431 15.55891 0.00000 15.55891 0.00000
+ 432 15.65191 0.00000 15.65191 0.00000
+ 433 15.76347 0.00000 15.76347 0.00000
+ 434 15.87428 0.00000 15.87428 0.00000
+ 435 15.89737 0.00000 15.89737 0.00000
+ 436 15.99161 0.00000 15.99161 0.00000
+ 437 16.03506 0.00000 16.03506 0.00000
+ 438 16.19913 0.00000 16.19913 0.00000
+ 439 16.25171 0.00000 16.25171 0.00000
+ 440 16.30461 0.00000 16.30461 0.00000
+ 441 16.34255 0.00000 16.34255 0.00000
+ 442 16.34827 0.00000 16.34827 0.00000
+ 443 16.37809 0.00000 16.37809 0.00000
+ 444 16.42546 0.00000 16.42546 0.00000
+ 445 16.43369 0.00000 16.43369 0.00000
+ 446 16.50871 0.00000 16.50871 0.00000
+ 447 16.53745 0.00000 16.53745 0.00000
+ 448 16.56844 0.00000 16.56844 0.00000
+ 449 16.60889 0.00000 16.60889 0.00000
+ 450 16.70106 0.00000 16.70106 0.00000
+ 451 16.71034 0.00000 16.71034 0.00000
+ 452 16.72847 0.00000 16.72847 0.00000
+ 453 16.83625 0.00000 16.83625 0.00000
+ 454 16.86223 0.00000 16.86223 0.00000
+ 455 16.97009 0.00000 16.97009 0.00000
+ 456 17.04883 0.00000 17.04883 0.00000
+ 457 17.04976 0.00000 17.04976 0.00000
+ 458 17.13209 0.00000 17.13209 0.00000
+ 459 17.15807 0.00000 17.15807 0.00000
+ 460 17.18306 0.00000 17.18306 0.00000
+ 461 17.21686 0.00000 17.21686 0.00000
+ 462 17.27744 0.00000 17.27744 0.00000
+ 463 17.33729 0.00000 17.33729 0.00000
+ 464 17.42967 0.00000 17.42966 0.00000
+
+Fermi level: 6.43798
+
+Gap: 1.678 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01327 0.00045 -0.02333
+ 1 Mg 0.01375 0.02437 -0.01620
+ 2 Mg -0.00413 -0.01523 0.06011
+ 3 Mg -0.00262 -0.04254 0.03949
+ 4 Mg -0.01375 -0.02437 0.01620
+ 5 Mg 0.01698 -0.02880 -0.01443
+ 6 Mg 0.01327 -0.00045 0.02333
+ 7 Mg 0.00524 0.00126 -0.02103
+ 8 Mg 0.01314 0.03389 -0.00220
+ 9 Mg 0.00262 0.04254 -0.03949
+ 10 Mg 0.04603 0.04539 -0.00578
+ 11 Mg 0.00413 0.01523 -0.06011
+ 12 Mg 0.02827 0.01906 -0.02695
+ 13 Mg 0.03931 -0.03097 -0.04134
+ 14 Mg 0.00003 0.01886 0.00584
+ 15 Mg 0.00913 0.03887 0.02587
+ 16 Mg 0.02036 0.00306 0.00690
+ 17 Mg 0.01280 -0.00053 0.02359
+ 18 Mg 0.00944 -0.03701 0.00576
+ 19 Mg -0.00700 -0.03851 -0.02705
+ 20 Mg -0.00627 -0.00376 -0.01250
+ 21 Mg -0.00530 0.01937 0.05894
+ 22 Mg 0.04129 -0.00731 -0.01144
+ 23 Mg -0.05570 0.00511 -0.02709
+ 24 Mg 0.01005 -0.01742 0.01287
+ 25 Mg -0.04654 -0.02813 -0.03032
+ 26 Mg 0.02647 -0.01758 -0.00600
+ 27 Mg 0.00700 0.03851 0.02705
+ 28 Mg -0.00944 0.03701 -0.00576
+ 29 Mg -0.02036 -0.00306 -0.00690
+ 30 Mg -0.00913 -0.03887 -0.02587
+ 31 Mg -0.00003 -0.01886 -0.00584
+ 32 Mg -0.04480 0.03452 -0.01331
+ 33 Mg 0.04654 0.02813 0.03032
+ 34 Mg -0.01005 0.01742 -0.01287
+ 35 Mg -0.04129 0.00731 0.01144
+ 36 Mg 0.00530 -0.01937 -0.05894
+ 37 Mg 0.00627 0.00376 0.01250
+ 38 Mg -0.01314 -0.03389 0.00220
+ 39 Mg -0.00524 -0.00126 0.02103
+ 40 Mg -0.02647 0.01758 0.00600
+ 41 Mg -0.01698 0.02880 0.01443
+ 42 Mg -0.03931 0.03097 0.04134
+ 43 Mg -0.02827 -0.01906 0.02695
+ 44 Mg 0.04480 -0.03452 0.01331
+ 45 Mg -0.04603 -0.04539 0.00578
+ 46 Mg -0.01280 0.00053 -0.02359
+ 47 Mg 0.05570 -0.00511 0.02709
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.01471 0.03052 0.04053
+ 50 O 0.02211 0.02157 0.01540
+ 51 O 0.03773 -0.02004 0.03548
+ 52 O -0.00434 -0.00469 0.02814
+ 53 O -0.06218 -0.01051 0.03433
+ 54 O 0.00000 0.00000 0.00000
+ 55 O -0.00305 0.02123 0.00444
+ 56 O 0.00434 0.00469 -0.02814
+ 57 O -0.00171 -0.02321 -0.00905
+ 58 O 0.02526 0.00427 -0.01395
+ 59 O -0.00000 0.00000 -0.00000
+ 60 O 0.00018 -0.02172 -0.00286
+ 61 O -0.02211 -0.02157 -0.01540
+ 62 O 0.00075 0.02305 0.00958
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.01471 -0.03052 -0.04053
+ 65 O -0.06481 -0.01096 0.03578
+ 66 O -0.00018 0.02172 0.00286
+ 67 O -0.00855 0.00257 -0.01470
+ 68 O 0.01923 -0.02006 0.03845
+ 69 O -0.03773 0.02004 -0.03548
+ 70 O 0.00891 0.00151 -0.00492
+ 71 O 0.00305 -0.02123 -0.00444
+ 72 O -0.01010 -0.00415 -0.01957
+ 73 O -0.02731 0.01869 -0.03399
+ 74 O 0.06218 0.01051 -0.03433
+ 75 O -0.03318 -0.03862 -0.01409
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.02667 -0.00055 -0.01103
+ 78 O 0.02731 -0.01869 0.03399
+ 79 O 0.01010 0.00415 0.01957
+ 80 O -0.02526 -0.00427 0.01395
+ 81 O -0.01560 0.02378 -0.04769
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O 0.00377 -0.01719 -0.02968
+ 84 O -0.01923 0.02006 -0.03845
+ 85 O 0.00855 -0.00257 0.01470
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.06481 0.01096 -0.03578
+ 88 O -0.00377 0.01719 0.02968
+ 89 O -0.00075 -0.02305 -0.00958
+ 90 O -0.00000 0.00000 -0.00000
+ 91 O -0.00891 -0.00151 0.00492
+ 92 O 0.02667 0.00055 0.01103
+ 93 O 0.00171 0.02321 0.00905
+ 94 O 0.03318 0.03862 0.01409
+ 95 O 0.01560 -0.02378 0.04769
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO OOMMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMgO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.270359 0.131830 7.781192 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.572767 -2.169443 7.113837 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.188850 5.266429 7.780313 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.405466 2.906221 7.054537 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.854042 0.135819 7.830181 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.666744 0.578654 6.328988 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.551634 -2.165454 7.162826 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006915 -1.728340 5.728761 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.490106 -1.281290 4.268043 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.031985 5.228271 7.889481 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.617087 5.665683 6.467606 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.751399 2.868064 7.163705 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.835871 3.356888 5.665434 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.803360 3.757454 4.267716 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.473988 0.512427 6.449758 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.899549 0.955996 4.993930 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.748086 1.431691 3.542323 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.204609 -1.717019 5.698245 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580880 -1.333646 4.266720 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005753 -0.804917 2.814880 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.565631 5.675783 6.385287 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.156423 6.240584 5.318779 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.539509 6.531203 3.551358 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.329225 3.303796 5.740610 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.886187 3.472186 4.479816 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.181577 3.991886 2.773273 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.022548 1.009456 4.976894 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443203 1.385952 3.589699 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856570 1.914681 2.137859 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.185537 -0.850656 2.862256 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.537902 -0.374961 1.410649 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.036538 0.068608 -0.045179 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.223495 6.116610 4.988181 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.900302 6.757265 3.631306 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.167462 7.276965 1.924763 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.258234 4.217948 2.853221 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.875149 4.508567 1.085800 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.846905 5.073368 0.019292 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.927556 1.862325 2.136536 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.444366 2.309375 0.675818 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.727254 -0.428421 1.427685 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.104194 0.002381 0.075591 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.227717 6.991697 2.136863 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.554596 7.392264 0.739145 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.807582 4.632542 1.416398 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.335812 5.083468 -0.063027 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.545193 2.298054 0.706334 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.701853 7.445356 0.663969 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302607 -0.217927 4.623819 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.499680 7.771392 3.929498 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.284539 4.965670 4.554335 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.064113 2.613145 3.933696 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.775780 -0.131131 4.579387 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.755321 7.568610 3.866494 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.966964 8.136006 2.470883 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.259317 8.527223 1.127738 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.535317 4.969801 4.524278 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.058297 2.772205 3.871705 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.531397 2.977760 2.475080 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.076574 3.509464 1.071766 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865156 0.798962 1.780760 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.838990 1.156000 0.375635 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660429 7.976946 2.532874 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.957802 8.742034 0.941707 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.673384 6.393021 8.135819 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.565814 5.783482 1.850244 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.017147 6.246400 0.354922 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.474046 3.180541 2.538085 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.043843 3.582946 1.176467 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.595422 1.300961 8.246900 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.213231 0.712166 1.825192 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.704613 1.233333 0.362112 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.500251 6.366724 8.249335 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.279479 6.833532 6.697117 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.674882 7.166206 5.228112 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.254043 5.779350 1.880300 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.848674 6.191604 0.517320 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.471137 1.287023 7.997004 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.201517 1.741472 6.808199 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.676527 2.007117 5.462872 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.401540 -0.574965 6.028944 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.966314 6.847470 6.947014 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.357849 7.239687 5.332813 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.298421 4.502751 6.049657 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.062800 1.767769 6.694683 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.540592 2.221928 5.276841 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.732837 -0.652297 6.042467 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.870051 4.557547 5.887259 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:18:01 45.957578 -4.74 +0.0000
+iter: 2 19:18:05 45.957576 -5.78 -4.10c +0.0000
+iter: 3 19:18:10 45.957629c -6.45 -4.14c +0.0000
+iter: 4 19:18:14 45.957631c -6.63 -4.36c +0.0000
+iter: 5 19:18:19 45.957641c -7.54c -4.58c +0.0000
+
+Converged after 5 iterations.
+
+Dipole moment: (1.623775, -9.254984, 0.107593) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1307.967644
+Potential: +1818.501006
+External: +0.000000
+XC: -473.350560
+Entropy (-ST): -0.001791
+Local: +8.775734
+SIC: +0.000000
+--------------------------
+Free energy: +45.956746
+Extrapolated: +45.957641
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.27821 1.00000 -71.27821 1.00000
+ 1 -66.98601 1.00000 -66.98601 1.00000
+ 2 -66.98594 1.00000 -66.98594 1.00000
+ 3 -66.93433 1.00000 -66.93433 1.00000
+ 4 -66.93375 1.00000 -66.93375 1.00000
+ 5 -66.93363 1.00000 -66.93363 1.00000
+ 6 -66.93306 1.00000 -66.93306 1.00000
+ 7 -66.81433 1.00000 -66.81433 1.00000
+ 8 -66.81305 1.00000 -66.81305 1.00000
+ 9 -66.81232 1.00000 -66.81232 1.00000
+ 10 -66.81145 1.00000 -66.81145 1.00000
+ 11 -66.80663 1.00000 -66.80663 1.00000
+ 12 -66.80601 1.00000 -66.80601 1.00000
+ 13 -66.80562 1.00000 -66.80562 1.00000
+ 14 -66.80553 1.00000 -66.80553 1.00000
+ 15 -66.76573 1.00000 -66.76573 1.00000
+ 16 -66.76555 1.00000 -66.76555 1.00000
+ 17 -66.76500 1.00000 -66.76500 1.00000
+ 18 -66.76498 1.00000 -66.76498 1.00000
+ 19 -66.67153 1.00000 -66.67153 1.00000
+ 20 -66.67064 1.00000 -66.67064 1.00000
+ 21 -66.67014 1.00000 -66.67014 1.00000
+ 22 -66.67011 1.00000 -66.67011 1.00000
+ 23 -66.66715 1.00000 -66.66715 1.00000
+ 24 -66.66574 1.00000 -66.66574 1.00000
+ 25 -66.66563 1.00000 -66.66563 1.00000
+ 26 -66.66425 1.00000 -66.66425 1.00000
+ 27 -66.66274 1.00000 -66.66274 1.00000
+ 28 -66.66254 1.00000 -66.66254 1.00000
+ 29 -66.66073 1.00000 -66.66073 1.00000
+ 30 -66.66039 1.00000 -66.66039 1.00000
+ 31 -66.55354 1.00000 -66.55354 1.00000
+ 32 -66.55316 1.00000 -66.55316 1.00000
+ 33 -66.55264 1.00000 -66.55264 1.00000
+ 34 -66.55262 1.00000 -66.55262 1.00000
+ 35 -66.46775 1.00000 -66.46775 1.00000
+ 36 -66.46725 1.00000 -66.46725 1.00000
+ 37 -66.46689 1.00000 -66.46689 1.00000
+ 38 -66.46680 1.00000 -66.46680 1.00000
+ 39 -66.46033 1.00000 -66.46033 1.00000
+ 40 -66.46011 1.00000 -66.46011 1.00000
+ 41 -66.40986 1.00000 -66.40986 1.00000
+ 42 -66.40958 1.00000 -66.40958 1.00000
+ 43 -66.35623 1.00000 -66.35623 1.00000
+ 44 -66.35615 1.00000 -66.35615 1.00000
+ 45 -66.34770 1.00000 -66.34770 1.00000
+ 46 -66.34704 1.00000 -66.34704 1.00000
+ 47 -66.34511 1.00000 -66.34511 1.00000
+ 48 -66.34496 1.00000 -66.34496 1.00000
+ 49 -38.00909 1.00000 -38.00909 1.00000
+ 50 -38.00167 1.00000 -38.00167 1.00000
+ 51 -37.99894 1.00000 -37.99894 1.00000
+ 52 -33.80214 1.00000 -33.80214 1.00000
+ 53 -33.80059 1.00000 -33.80059 1.00000
+ 54 -33.75132 1.00000 -33.75132 1.00000
+ 55 -33.74902 1.00000 -33.74902 1.00000
+ 56 -33.74823 1.00000 -33.74823 1.00000
+ 57 -33.74822 1.00000 -33.74822 1.00000
+ 58 -33.69647 1.00000 -33.69647 1.00000
+ 59 -33.69634 1.00000 -33.69634 1.00000
+ 60 -33.69484 1.00000 -33.69484 1.00000
+ 61 -33.69391 1.00000 -33.69391 1.00000
+ 62 -33.64878 1.00000 -33.64878 1.00000
+ 63 -33.64601 1.00000 -33.64601 1.00000
+ 64 -33.64545 1.00000 -33.64545 1.00000
+ 65 -33.64512 1.00000 -33.64512 1.00000
+ 66 -33.64493 1.00000 -33.64493 1.00000
+ 67 -33.64419 1.00000 -33.64419 1.00000
+ 68 -33.64315 1.00000 -33.64315 1.00000
+ 69 -33.63957 1.00000 -33.63957 1.00000
+ 70 -33.58802 1.00000 -33.58802 1.00000
+ 71 -33.58139 1.00000 -33.58139 1.00000
+ 72 -33.57675 1.00000 -33.57675 1.00000
+ 73 -33.57286 1.00000 -33.57286 1.00000
+ 74 -33.56885 1.00000 -33.56885 1.00000
+ 75 -33.56766 1.00000 -33.56766 1.00000
+ 76 -33.56636 1.00000 -33.56636 1.00000
+ 77 -33.56576 1.00000 -33.56576 1.00000
+ 78 -33.56131 1.00000 -33.56131 1.00000
+ 79 -33.55691 1.00000 -33.55691 1.00000
+ 80 -33.55200 1.00000 -33.55200 1.00000
+ 81 -33.54958 1.00000 -33.54958 1.00000
+ 82 -33.54774 1.00000 -33.54774 1.00000
+ 83 -33.54361 1.00000 -33.54361 1.00000
+ 84 -33.54121 1.00000 -33.54121 1.00000
+ 85 -33.53889 1.00000 -33.53889 1.00000
+ 86 -33.53784 1.00000 -33.53784 1.00000
+ 87 -33.53401 1.00000 -33.53401 1.00000
+ 88 -33.52979 1.00000 -33.52979 1.00000
+ 89 -33.52959 1.00000 -33.52959 1.00000
+ 90 -33.52688 1.00000 -33.52688 1.00000
+ 91 -33.52319 1.00000 -33.52319 1.00000
+ 92 -33.52121 1.00000 -33.52121 1.00000
+ 93 -33.51608 1.00000 -33.51608 1.00000
+ 94 -33.51451 1.00000 -33.51451 1.00000
+ 95 -33.51229 1.00000 -33.51229 1.00000
+ 96 -33.51205 1.00000 -33.51205 1.00000
+ 97 -33.51137 1.00000 -33.51137 1.00000
+ 98 -33.49400 1.00000 -33.49400 1.00000
+ 99 -33.49254 1.00000 -33.49254 1.00000
+ 100 -33.49157 1.00000 -33.49157 1.00000
+ 101 -33.49052 1.00000 -33.49052 1.00000
+ 102 -33.48230 1.00000 -33.48230 1.00000
+ 103 -33.48135 1.00000 -33.48135 1.00000
+ 104 -33.47921 1.00000 -33.47921 1.00000
+ 105 -33.47910 1.00000 -33.47910 1.00000
+ 106 -33.44787 1.00000 -33.44787 1.00000
+ 107 -33.44401 1.00000 -33.44401 1.00000
+ 108 -33.44327 1.00000 -33.44327 1.00000
+ 109 -33.44135 1.00000 -33.44135 1.00000
+ 110 -33.43866 1.00000 -33.43866 1.00000
+ 111 -33.43806 1.00000 -33.43806 1.00000
+ 112 -33.43257 1.00000 -33.43257 1.00000
+ 113 -33.43150 1.00000 -33.43150 1.00000
+ 114 -33.43031 1.00000 -33.43031 1.00000
+ 115 -33.42535 1.00000 -33.42535 1.00000
+ 116 -33.42232 1.00000 -33.42232 1.00000
+ 117 -33.41748 1.00000 -33.41748 1.00000
+ 118 -33.41499 1.00000 -33.41499 1.00000
+ 119 -33.41136 1.00000 -33.41136 1.00000
+ 120 -33.41079 1.00000 -33.41079 1.00000
+ 121 -33.40979 1.00000 -33.40979 1.00000
+ 122 -33.40569 1.00000 -33.40569 1.00000
+ 123 -33.40473 1.00000 -33.40473 1.00000
+ 124 -33.40442 1.00000 -33.40442 1.00000
+ 125 -33.39591 1.00000 -33.39591 1.00000
+ 126 -33.39560 1.00000 -33.39560 1.00000
+ 127 -33.39431 1.00000 -33.39431 1.00000
+ 128 -33.38787 1.00000 -33.38787 1.00000
+ 129 -33.38601 1.00000 -33.38601 1.00000
+ 130 -33.38536 1.00000 -33.38536 1.00000
+ 131 -33.38483 1.00000 -33.38483 1.00000
+ 132 -33.38481 1.00000 -33.38481 1.00000
+ 133 -33.38376 1.00000 -33.38376 1.00000
+ 134 -33.38129 1.00000 -33.38129 1.00000
+ 135 -33.37935 1.00000 -33.37935 1.00000
+ 136 -33.37572 1.00000 -33.37572 1.00000
+ 137 -33.37210 1.00000 -33.37210 1.00000
+ 138 -33.37123 1.00000 -33.37123 1.00000
+ 139 -33.37048 1.00000 -33.37048 1.00000
+ 140 -33.36846 1.00000 -33.36846 1.00000
+ 141 -33.36583 1.00000 -33.36583 1.00000
+ 142 -33.29471 1.00000 -33.29471 1.00000
+ 143 -33.29326 1.00000 -33.29326 1.00000
+ 144 -33.29258 1.00000 -33.29258 1.00000
+ 145 -33.29185 1.00000 -33.29185 1.00000
+ 146 -33.28784 1.00000 -33.28784 1.00000
+ 147 -33.28643 1.00000 -33.28643 1.00000
+ 148 -33.28511 1.00000 -33.28511 1.00000
+ 149 -33.28489 1.00000 -33.28489 1.00000
+ 150 -33.28278 1.00000 -33.28278 1.00000
+ 151 -33.28245 1.00000 -33.28245 1.00000
+ 152 -33.28243 1.00000 -33.28243 1.00000
+ 153 -33.28216 1.00000 -33.28216 1.00000
+ 154 -33.21481 1.00000 -33.21481 1.00000
+ 155 -33.21440 1.00000 -33.21440 1.00000
+ 156 -33.21417 1.00000 -33.21417 1.00000
+ 157 -33.21386 1.00000 -33.21386 1.00000
+ 158 -33.20783 1.00000 -33.20783 1.00000
+ 159 -33.20780 1.00000 -33.20780 1.00000
+ 160 -33.20752 1.00000 -33.20752 1.00000
+ 161 -33.20712 1.00000 -33.20712 1.00000
+ 162 -33.20675 1.00000 -33.20675 1.00000
+ 163 -33.20641 1.00000 -33.20641 1.00000
+ 164 -33.20022 1.00000 -33.20022 1.00000
+ 165 -33.20005 1.00000 -33.20005 1.00000
+ 166 -33.19223 1.00000 -33.19223 1.00000
+ 167 -33.19198 1.00000 -33.19198 1.00000
+ 168 -33.19190 1.00000 -33.19190 1.00000
+ 169 -33.19144 1.00000 -33.19144 1.00000
+ 170 -33.18550 1.00000 -33.18550 1.00000
+ 171 -33.18508 1.00000 -33.18508 1.00000
+ 172 -33.15638 1.00000 -33.15638 1.00000
+ 173 -33.15589 1.00000 -33.15589 1.00000
+ 174 -33.15234 1.00000 -33.15234 1.00000
+ 175 -33.15213 1.00000 -33.15213 1.00000
+ 176 -33.13488 1.00000 -33.13488 1.00000
+ 177 -33.13425 1.00000 -33.13425 1.00000
+ 178 -33.10325 1.00000 -33.10325 1.00000
+ 179 -33.10191 1.00000 -33.10191 1.00000
+ 180 -33.10154 1.00000 -33.10154 1.00000
+ 181 -33.10113 1.00000 -33.10113 1.00000
+ 182 -33.08962 1.00000 -33.08962 1.00000
+ 183 -33.08962 1.00000 -33.08962 1.00000
+ 184 -33.08622 1.00000 -33.08622 1.00000
+ 185 -33.08600 1.00000 -33.08600 1.00000
+ 186 -33.08588 1.00000 -33.08588 1.00000
+ 187 -33.08543 1.00000 -33.08543 1.00000
+ 188 -33.08469 1.00000 -33.08469 1.00000
+ 189 -33.08445 1.00000 -33.08445 1.00000
+ 190 -33.07818 1.00000 -33.07818 1.00000
+ 191 -33.07718 1.00000 -33.07718 1.00000
+ 192 -33.07603 1.00000 -33.07603 1.00000
+ 193 -33.07524 1.00000 -33.07524 1.00000
+ 194 -33.07014 1.00000 -33.07014 1.00000
+ 195 -33.07007 1.00000 -33.07007 1.00000
+ 196 -14.35829 1.00000 -14.35829 1.00000
+ 197 -13.94699 1.00000 -13.94699 1.00000
+ 198 -13.89941 1.00000 -13.89941 1.00000
+ 199 -13.87516 1.00000 -13.87516 1.00000
+ 200 -13.87332 1.00000 -13.87332 1.00000
+ 201 -13.83408 1.00000 -13.83408 1.00000
+ 202 -13.82208 1.00000 -13.82208 1.00000
+ 203 -13.79661 1.00000 -13.79661 1.00000
+ 204 -13.77486 1.00000 -13.77486 1.00000
+ 205 -13.73254 1.00000 -13.73254 1.00000
+ 206 -13.69791 1.00000 -13.69791 1.00000
+ 207 -13.69437 1.00000 -13.69437 1.00000
+ 208 -13.63431 1.00000 -13.63431 1.00000
+ 209 -13.57749 1.00000 -13.57749 1.00000
+ 210 -13.55328 1.00000 -13.55328 1.00000
+ 211 -13.55271 1.00000 -13.55271 1.00000
+ 212 -13.49676 1.00000 -13.49676 1.00000
+ 213 -13.43887 1.00000 -13.43887 1.00000
+ 214 -13.38700 1.00000 -13.38700 1.00000
+ 215 -13.37020 1.00000 -13.37020 1.00000
+ 216 -13.33896 1.00000 -13.33896 1.00000
+ 217 -13.33691 1.00000 -13.33691 1.00000
+ 218 -13.32502 1.00000 -13.32502 1.00000
+ 219 -13.32440 1.00000 -13.32440 1.00000
+ 220 -13.31343 1.00000 -13.31343 1.00000
+ 221 -13.30516 1.00000 -13.30516 1.00000
+ 222 -13.29882 1.00000 -13.29882 1.00000
+ 223 -13.27655 1.00000 -13.27655 1.00000
+ 224 -13.26913 1.00000 -13.26913 1.00000
+ 225 -13.24306 1.00000 -13.24306 1.00000
+ 226 -13.18566 1.00000 -13.18566 1.00000
+ 227 -13.18171 1.00000 -13.18171 1.00000
+ 228 -13.16962 1.00000 -13.16962 1.00000
+ 229 -13.15162 1.00000 -13.15162 1.00000
+ 230 -13.14251 1.00000 -13.14251 1.00000
+ 231 -13.13849 1.00000 -13.13849 1.00000
+ 232 -13.10650 1.00000 -13.10650 1.00000
+ 233 -13.09806 1.00000 -13.09806 1.00000
+ 234 -13.08120 1.00000 -13.08120 1.00000
+ 235 -13.07185 1.00000 -13.07185 1.00000
+ 236 -13.06422 1.00000 -13.06422 1.00000
+ 237 -13.06020 1.00000 -13.06020 1.00000
+ 238 -13.05320 1.00000 -13.05320 1.00000
+ 239 -12.98541 1.00000 -12.98541 1.00000
+ 240 -12.93673 1.00000 -12.93673 1.00000
+ 241 -12.92209 1.00000 -12.92209 1.00000
+ 242 -12.86292 1.00000 -12.86292 1.00000
+ 243 0.47811 1.00000 0.47811 1.00000
+ 244 0.50059 1.00000 0.50059 1.00000
+ 245 0.50691 1.00000 0.50691 1.00000
+ 246 0.61620 1.00000 0.61620 1.00000
+ 247 0.63513 1.00000 0.63513 1.00000
+ 248 1.00420 1.00000 1.00420 1.00000
+ 249 1.01028 1.00000 1.01028 1.00000
+ 250 1.01306 1.00000 1.01306 1.00000
+ 251 1.26073 1.00000 1.26073 1.00000
+ 252 1.26969 1.00000 1.26969 1.00000
+ 253 1.40437 1.00000 1.40437 1.00000
+ 254 1.40985 1.00000 1.40985 1.00000
+ 255 1.42215 1.00000 1.42215 1.00000
+ 256 1.53130 1.00000 1.53130 1.00000
+ 257 1.53885 1.00000 1.53885 1.00000
+ 258 1.56673 1.00000 1.56673 1.00000
+ 259 1.58387 1.00000 1.58387 1.00000
+ 260 1.62191 1.00000 1.62191 1.00000
+ 261 1.63063 1.00000 1.63063 1.00000
+ 262 1.64883 1.00000 1.64883 1.00000
+ 263 1.65032 1.00000 1.65032 1.00000
+ 264 1.69146 1.00000 1.69146 1.00000
+ 265 1.69447 1.00000 1.69447 1.00000
+ 266 1.71024 1.00000 1.71024 1.00000
+ 267 1.74732 1.00000 1.74732 1.00000
+ 268 1.76997 1.00000 1.76997 1.00000
+ 269 1.79310 1.00000 1.79310 1.00000
+ 270 1.79746 1.00000 1.79746 1.00000
+ 271 1.83726 1.00000 1.83726 1.00000
+ 272 1.84735 1.00000 1.84735 1.00000
+ 273 1.90978 1.00000 1.90978 1.00000
+ 274 1.92286 1.00000 1.92286 1.00000
+ 275 1.93541 1.00000 1.93541 1.00000
+ 276 2.03714 1.00000 2.03714 1.00000
+ 277 2.10479 1.00000 2.10479 1.00000
+ 278 2.11494 1.00000 2.11494 1.00000
+ 279 2.16834 1.00000 2.16834 1.00000
+ 280 2.21668 1.00000 2.21668 1.00000
+ 281 2.27174 1.00000 2.27174 1.00000
+ 282 2.27271 1.00000 2.27271 1.00000
+ 283 2.31139 1.00000 2.31139 1.00000
+ 284 2.40505 1.00000 2.40505 1.00000
+ 285 2.46528 1.00000 2.46528 1.00000
+ 286 2.49831 1.00000 2.49831 1.00000
+ 287 2.50539 1.00000 2.50539 1.00000
+ 288 2.56052 1.00000 2.56052 1.00000
+ 289 2.57756 1.00000 2.57756 1.00000
+ 290 2.58215 1.00000 2.58215 1.00000
+ 291 2.67059 1.00000 2.67059 1.00000
+ 292 2.67332 1.00000 2.67332 1.00000
+ 293 2.73967 1.00000 2.73967 1.00000
+ 294 2.77824 1.00000 2.77824 1.00000
+ 295 2.81314 1.00000 2.81314 1.00000
+ 296 2.89215 1.00000 2.89215 1.00000
+ 297 2.90004 1.00000 2.90004 1.00000
+ 298 2.93819 1.00000 2.93819 1.00000
+ 299 3.01335 1.00000 3.01335 1.00000
+ 300 3.05481 1.00000 3.05481 1.00000
+ 301 3.06803 1.00000 3.06803 1.00000
+ 302 3.18097 1.00000 3.18097 1.00000
+ 303 3.24710 1.00000 3.24710 1.00000
+ 304 3.30422 1.00000 3.30422 1.00000
+ 305 3.41116 1.00000 3.41116 1.00000
+ 306 3.42950 1.00000 3.42950 1.00000
+ 307 3.45330 1.00000 3.45330 1.00000
+ 308 3.46992 1.00000 3.46992 1.00000
+ 309 3.48008 1.00000 3.48008 1.00000
+ 310 3.60509 1.00000 3.60509 1.00000
+ 311 3.62335 1.00000 3.62335 1.00000
+ 312 3.64131 1.00000 3.64131 1.00000
+ 313 3.78413 1.00000 3.78413 1.00000
+ 314 3.99309 1.00000 3.99309 1.00000
+ 315 4.01737 1.00000 4.01737 1.00000
+ 316 4.04444 1.00000 4.04444 1.00000
+ 317 4.07793 1.00000 4.07793 1.00000
+ 318 4.10920 1.00000 4.10920 1.00000
+ 319 4.13073 1.00000 4.13073 1.00000
+ 320 4.13977 1.00000 4.13977 1.00000
+ 321 4.15421 1.00000 4.15421 1.00000
+ 322 4.16717 1.00000 4.16717 1.00000
+ 323 4.17857 1.00000 4.17857 1.00000
+ 324 4.20038 1.00000 4.20038 1.00000
+ 325 4.21753 1.00000 4.21753 1.00000
+ 326 4.26224 1.00000 4.26224 1.00000
+ 327 4.26887 1.00000 4.26887 1.00000
+ 328 4.31570 1.00000 4.31570 1.00000
+ 329 4.38471 1.00000 4.38471 1.00000
+ 330 4.38685 1.00000 4.38685 1.00000
+ 331 4.38946 1.00000 4.38946 1.00000
+ 332 4.39716 1.00000 4.39716 1.00000
+ 333 4.41266 1.00000 4.41266 1.00000
+ 334 4.42372 1.00000 4.42372 1.00000
+ 335 4.42506 1.00000 4.42506 1.00000
+ 336 4.45743 1.00000 4.45743 1.00000
+ 337 4.46476 1.00000 4.46476 1.00000
+ 338 4.47899 1.00000 4.47899 1.00000
+ 339 4.50666 1.00000 4.50666 1.00000
+ 340 4.50786 1.00000 4.50786 1.00000
+ 341 4.55488 1.00000 4.55488 1.00000
+ 342 4.56176 1.00000 4.56176 1.00000
+ 343 4.56599 1.00000 4.56599 1.00000
+ 344 4.58409 1.00000 4.58409 1.00000
+ 345 4.59140 1.00000 4.59140 1.00000
+ 346 4.60802 1.00000 4.60802 1.00000
+ 347 4.60934 1.00000 4.60934 1.00000
+ 348 4.61592 1.00000 4.61592 1.00000
+ 349 4.62575 1.00000 4.62575 1.00000
+ 350 4.67613 1.00000 4.67613 1.00000
+ 351 4.69261 1.00000 4.69261 1.00000
+ 352 4.71106 1.00000 4.71106 1.00000
+ 353 4.72681 1.00000 4.72681 1.00000
+ 354 4.73732 1.00000 4.73732 1.00000
+ 355 4.78314 1.00000 4.78314 1.00000
+ 356 4.80286 1.00000 4.80286 1.00000
+ 357 4.80860 1.00000 4.80860 1.00000
+ 358 4.81103 1.00000 4.81103 1.00000
+ 359 4.83269 1.00000 4.83269 1.00000
+ 360 4.85592 1.00000 4.85592 1.00000
+ 361 4.87573 1.00000 4.87573 1.00000
+ 362 4.89767 1.00000 4.89767 1.00000
+ 363 4.97549 1.00000 4.97549 1.00000
+ 364 4.98501 1.00000 4.98501 1.00000
+ 365 4.99656 1.00000 4.99656 1.00000
+ 366 5.00466 1.00000 5.00466 1.00000
+ 367 5.01480 1.00000 5.01480 1.00000
+ 368 5.04052 1.00000 5.04052 1.00000
+ 369 5.06174 1.00000 5.06174 1.00000
+ 370 5.11662 1.00000 5.11662 1.00000
+ 371 5.13134 1.00000 5.13134 1.00000
+ 372 5.13410 1.00000 5.13410 1.00000
+ 373 5.22799 0.99999 5.22799 0.99999
+ 374 5.25338 0.99999 5.25338 0.99999
+ 375 5.26236 0.99999 5.26236 0.99999
+ 376 5.27379 0.99999 5.27379 0.99999
+ 377 5.32158 0.99999 5.32158 0.99999
+ 378 5.32330 0.99999 5.32330 0.99999
+ 379 5.36563 0.99998 5.36563 0.99998
+ 380 5.45446 0.99994 5.45446 0.99994
+ 381 5.48774 0.99992 5.48774 0.99992
+ 382 5.52052 0.99989 5.52052 0.99989
+ 383 5.53605 0.99987 5.53605 0.99987
+ 384 7.20248 0.00046 7.20248 0.00046
+ 385 9.51738 0.00000 9.51738 0.00000
+ 386 10.82120 0.00000 10.82120 0.00000
+ 387 10.95154 0.00000 10.95154 0.00000
+ 388 10.99881 0.00000 10.99881 0.00000
+ 389 11.69254 0.00000 11.69254 0.00000
+ 390 12.10686 0.00000 12.10686 0.00000
+ 391 12.20440 0.00000 12.20440 0.00000
+ 392 12.38287 0.00000 12.38287 0.00000
+ 393 12.44327 0.00000 12.44327 0.00000
+ 394 12.49345 0.00000 12.49345 0.00000
+ 395 12.56599 0.00000 12.56599 0.00000
+ 396 12.59335 0.00000 12.59335 0.00000
+ 397 12.61773 0.00000 12.61773 0.00000
+ 398 12.84227 0.00000 12.84227 0.00000
+ 399 12.85400 0.00000 12.85400 0.00000
+ 400 13.03170 0.00000 13.03170 0.00000
+ 401 13.22007 0.00000 13.22007 0.00000
+ 402 13.23669 0.00000 13.23669 0.00000
+ 403 13.53136 0.00000 13.53136 0.00000
+ 404 13.61170 0.00000 13.61170 0.00000
+ 405 13.77052 0.00000 13.77052 0.00000
+ 406 13.83598 0.00000 13.83598 0.00000
+ 407 13.85457 0.00000 13.85457 0.00000
+ 408 14.01385 0.00000 14.01385 0.00000
+ 409 14.02299 0.00000 14.02299 0.00000
+ 410 14.02922 0.00000 14.02922 0.00000
+ 411 14.12005 0.00000 14.12005 0.00000
+ 412 14.22171 0.00000 14.22171 0.00000
+ 413 14.41618 0.00000 14.41618 0.00000
+ 414 14.42537 0.00000 14.42537 0.00000
+ 415 14.45305 0.00000 14.45305 0.00000
+ 416 14.63931 0.00000 14.63931 0.00000
+ 417 14.64335 0.00000 14.64335 0.00000
+ 418 14.83931 0.00000 14.83931 0.00000
+ 419 14.84916 0.00000 14.84916 0.00000
+ 420 14.95765 0.00000 14.95765 0.00000
+ 421 15.00316 0.00000 15.00316 0.00000
+ 422 15.01480 0.00000 15.01480 0.00000
+ 423 15.09542 0.00000 15.09542 0.00000
+ 424 15.18212 0.00000 15.18212 0.00000
+ 425 15.23259 0.00000 15.23259 0.00000
+ 426 15.33462 0.00000 15.33462 0.00000
+ 427 15.42945 0.00000 15.42945 0.00000
+ 428 15.44508 0.00000 15.44508 0.00000
+ 429 15.47091 0.00000 15.47091 0.00000
+ 430 15.50090 0.00000 15.50090 0.00000
+ 431 15.56048 0.00000 15.56048 0.00000
+ 432 15.65012 0.00000 15.65012 0.00000
+ 433 15.76075 0.00000 15.76075 0.00000
+ 434 15.88036 0.00000 15.88036 0.00000
+ 435 15.89753 0.00000 15.89753 0.00000
+ 436 15.98866 0.00000 15.98866 0.00000
+ 437 16.03434 0.00000 16.03434 0.00000
+ 438 16.20369 0.00000 16.20369 0.00000
+ 439 16.25257 0.00000 16.25257 0.00000
+ 440 16.30529 0.00000 16.30529 0.00000
+ 441 16.34098 0.00000 16.34098 0.00000
+ 442 16.34749 0.00000 16.34749 0.00000
+ 443 16.37958 0.00000 16.37958 0.00000
+ 444 16.42498 0.00000 16.42498 0.00000
+ 445 16.42830 0.00000 16.42830 0.00000
+ 446 16.50749 0.00000 16.50749 0.00000
+ 447 16.53785 0.00000 16.53785 0.00000
+ 448 16.56692 0.00000 16.56692 0.00000
+ 449 16.60446 0.00000 16.60446 0.00000
+ 450 16.70311 0.00000 16.70311 0.00000
+ 451 16.70764 0.00000 16.70764 0.00000
+ 452 16.72807 0.00000 16.72807 0.00000
+ 453 16.83445 0.00000 16.83445 0.00000
+ 454 16.86472 0.00000 16.86472 0.00000
+ 455 16.96758 0.00000 16.96758 0.00000
+ 456 17.04843 0.00000 17.04843 0.00000
+ 457 17.05476 0.00000 17.05476 0.00000
+ 458 17.13522 0.00000 17.13522 0.00000
+ 459 17.15888 0.00000 17.15888 0.00000
+ 460 17.18336 0.00000 17.18336 0.00000
+ 461 17.21918 0.00000 17.21918 0.00000
+ 462 17.28416 0.00000 17.28416 0.00000
+ 463 17.33681 0.00000 17.33681 0.00000
+ 464 17.41206 0.00000 17.41204 0.00000
+
+Fermi level: 6.43436
+
+Gap: 1.666 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00287 0.00089 -0.03009
+ 1 Mg 0.01309 0.01510 -0.01583
+ 2 Mg 0.00019 -0.01856 0.03710
+ 3 Mg -0.00480 -0.02400 0.01878
+ 4 Mg -0.01309 -0.01510 0.01583
+ 5 Mg 0.02623 -0.02260 -0.02575
+ 6 Mg 0.00287 -0.00089 0.03009
+ 7 Mg 0.00601 0.00062 -0.00676
+ 8 Mg 0.02871 0.03189 -0.00458
+ 9 Mg 0.00480 0.02400 -0.01878
+ 10 Mg 0.02386 0.02846 0.00100
+ 11 Mg -0.00019 0.01856 -0.03710
+ 12 Mg 0.01683 0.00894 -0.00998
+ 13 Mg 0.01832 -0.02133 -0.02429
+ 14 Mg 0.01218 0.00135 0.02247
+ 15 Mg 0.00942 0.02810 0.02218
+ 16 Mg 0.00876 0.00187 -0.00139
+ 17 Mg 0.02371 0.00263 0.01858
+ 18 Mg 0.00925 -0.01856 0.01107
+ 19 Mg -0.00653 -0.02761 -0.02377
+ 20 Mg 0.00365 -0.00322 0.00562
+ 21 Mg -0.00956 0.02258 0.06344
+ 22 Mg 0.01894 -0.00289 -0.00977
+ 23 Mg -0.03533 0.01262 -0.01770
+ 24 Mg 0.01609 -0.02755 0.02072
+ 25 Mg -0.05159 -0.03292 -0.02968
+ 26 Mg 0.02348 -0.00892 -0.00436
+ 27 Mg 0.00653 0.02761 0.02377
+ 28 Mg -0.00925 0.01856 -0.01107
+ 29 Mg -0.00876 -0.00187 0.00139
+ 30 Mg -0.00942 -0.02810 -0.02218
+ 31 Mg -0.01218 -0.00135 -0.02247
+ 32 Mg -0.02404 0.01913 -0.00286
+ 33 Mg 0.05159 0.03292 0.02968
+ 34 Mg -0.01609 0.02755 -0.02072
+ 35 Mg -0.01894 0.00289 0.00977
+ 36 Mg 0.00956 -0.02258 -0.06344
+ 37 Mg -0.00365 0.00322 -0.00562
+ 38 Mg -0.02871 -0.03189 0.00458
+ 39 Mg -0.00601 -0.00062 0.00676
+ 40 Mg -0.02348 0.00892 0.00436
+ 41 Mg -0.02623 0.02260 0.02575
+ 42 Mg -0.01832 0.02133 0.02429
+ 43 Mg -0.01683 -0.00894 0.00998
+ 44 Mg 0.02404 -0.01913 0.00286
+ 45 Mg -0.02386 -0.02846 -0.00100
+ 46 Mg -0.02371 -0.00263 -0.01858
+ 47 Mg 0.03533 -0.01262 0.01770
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O -0.01149 0.02299 0.02309
+ 50 O -0.02217 0.00559 0.00879
+ 51 O 0.02842 -0.01601 0.02401
+ 52 O 0.00219 -0.00111 0.01221
+ 53 O -0.05390 -0.00911 0.02975
+ 54 O 0.00000 0.00000 0.00000
+ 55 O -0.00287 0.01483 0.00824
+ 56 O -0.00219 0.00111 -0.01221
+ 57 O -0.00656 -0.01436 -0.00742
+ 58 O 0.03775 0.00638 -0.02084
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O -0.00450 -0.01608 -0.00417
+ 61 O 0.02217 -0.00559 -0.00879
+ 62 O -0.00078 0.01312 0.01147
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.01149 -0.02299 -0.02309
+ 65 O -0.04094 -0.00692 0.02260
+ 66 O 0.00450 0.01608 0.00417
+ 67 O 0.01698 -0.03209 0.02094
+ 68 O 0.01642 -0.00954 0.02338
+ 69 O -0.02842 0.01601 -0.02401
+ 70 O 0.00641 0.00108 -0.00354
+ 71 O 0.00287 -0.01483 -0.00824
+ 72 O -0.00556 0.00144 -0.00963
+ 73 O -0.01357 0.01003 -0.02495
+ 74 O 0.05390 0.00911 -0.02975
+ 75 O -0.01903 -0.02815 -0.00624
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.00930 -0.00009 -0.00828
+ 78 O 0.01357 -0.01003 0.02495
+ 79 O 0.00556 -0.00144 0.00963
+ 80 O -0.03775 -0.00638 0.02084
+ 81 O -0.00973 0.01917 -0.03433
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.01695 -0.01220 0.01281
+ 84 O -0.01642 0.00954 -0.02338
+ 85 O -0.01698 0.03209 -0.02094
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.04094 0.00692 -0.02260
+ 88 O 0.01695 0.01220 -0.01281
+ 89 O 0.00078 -0.01312 -0.01147
+ 90 O -0.00000 0.00000 -0.00000
+ 91 O -0.00641 -0.00108 0.00354
+ 92 O 0.00930 0.00009 0.00828
+ 93 O 0.00656 0.01436 0.00742
+ 94 O 0.01903 0.02815 0.00624
+ 95 O 0.00973 -0.01917 0.03433
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO O OMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMgO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.271732 0.131333 7.780223 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.572282 -2.168696 7.113206 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.188252 5.265247 7.782582 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406320 2.904921 7.056193 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.853557 0.135073 7.830812 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.666927 0.577541 6.329805 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.553007 -2.164956 7.163795 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.007149 -1.727610 5.727454 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.491156 -1.280385 4.267907 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.031130 5.229572 7.887825 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.615542 5.667291 6.466654 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.750802 2.869246 7.161435 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.835427 3.357014 5.665300 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.805329 3.756440 4.266729 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.473311 0.514551 6.449181 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.898768 0.957724 4.994926 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.746936 1.431115 3.543124 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.204598 -1.716755 5.699977 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581215 -1.333886 4.267252 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006530 -0.806908 2.814744 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.565960 5.675489 6.385793 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.156339 6.241106 5.320490 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.539144 6.531213 3.551045 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.327344 3.304761 5.739049 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.886207 3.472026 4.479803 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.182819 3.991169 2.772201 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.023503 1.008953 4.976730 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443981 1.387944 3.589835 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856236 1.914921 2.137327 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.184386 -0.850080 2.861455 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.538683 -0.376689 1.409653 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.035860 0.066484 -0.044602 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.221366 6.117406 4.988171 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.901545 6.757982 3.632378 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.167481 7.277125 1.924776 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.257869 4.217938 2.853534 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.875064 4.508046 1.084089 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.847235 5.073663 0.018786 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.928607 1.861420 2.136672 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.444599 2.308645 0.677125 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.726300 -0.427918 1.427849 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.104377 0.003494 0.074774 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.225749 6.992711 2.137850 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.554152 7.392137 0.739279 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.809711 4.631745 1.416408 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.334267 5.081860 -0.062075 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.545204 2.297790 0.704602 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703733 7.444390 0.665530 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.301859 -0.215379 4.625418 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.499321 7.772815 3.930459 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.286705 4.964659 4.555888 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.065754 2.613122 3.934284 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.779829 -0.131815 4.581622 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.755871 7.569829 3.866954 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.965323 8.136029 2.470295 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.259869 8.527109 1.126250 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.535193 4.969822 4.524210 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057950 2.770835 3.871741 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.531757 2.976336 2.474120 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.078053 3.509921 1.072132 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.864408 0.796414 1.779161 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.837089 1.155679 0.376684 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660776 7.978317 2.532838 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.957483 8.741200 0.942029 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.675112 6.392208 8.138047 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.567979 5.784493 1.848691 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.017467 6.246454 0.354746 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.474596 3.179322 2.537625 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.043440 3.582832 1.175702 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.594234 1.301866 8.244373 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.217279 0.712850 1.822957 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.703562 1.230481 0.361507 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.499923 6.367080 8.247660 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.280667 6.832627 6.699644 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.675285 7.166319 5.228877 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.253919 5.779329 1.880369 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.848215 6.192904 0.514825 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.471752 1.285434 7.996581 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.199789 1.742285 6.805970 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.676208 2.007951 5.462550 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.399638 -0.574644 6.027895 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.965699 6.849058 6.947437 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.359328 7.239230 5.332447 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.298741 4.502697 6.049833 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.062472 1.767413 6.696357 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.541144 2.222042 5.278329 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.733889 -0.649445 6.043072 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.870510 4.556247 5.889754 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:18:27 45.954676 -4.22 +0.0000
+iter: 2 19:18:32 45.954619 -5.24 -3.94 -0.0000
+iter: 3 19:18:36 45.954674c -6.25 -3.96 +0.0000
+iter: 4 19:18:41 45.954715c -6.25 -4.06c +0.0000
+iter: 5 19:18:45 45.954731c -7.05 -4.35c +0.0000
+iter: 6 19:18:50 45.954739c -7.49c -4.67c +0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (1.558447, -9.181452, 0.011772) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1308.255142
+Potential: +1818.680074
+External: +0.000000
+XC: -473.286452
+Entropy (-ST): -0.001895
+Local: +8.817206
+SIC: +0.000000
+--------------------------
+Free energy: +45.953792
+Extrapolated: +45.954739
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.29111 1.00000 -71.29111 1.00000
+ 1 -67.00052 1.00000 -67.00052 1.00000
+ 2 -67.00045 1.00000 -67.00045 1.00000
+ 3 -66.94987 1.00000 -66.94987 1.00000
+ 4 -66.94929 1.00000 -66.94929 1.00000
+ 5 -66.94917 1.00000 -66.94917 1.00000
+ 6 -66.94860 1.00000 -66.94860 1.00000
+ 7 -66.80327 1.00000 -66.80327 1.00000
+ 8 -66.80160 1.00000 -66.80160 1.00000
+ 9 -66.80146 1.00000 -66.80146 1.00000
+ 10 -66.80040 1.00000 -66.80040 1.00000
+ 11 -66.80038 1.00000 -66.80038 1.00000
+ 12 -66.80013 1.00000 -66.80013 1.00000
+ 13 -66.79931 1.00000 -66.79931 1.00000
+ 14 -66.79921 1.00000 -66.79921 1.00000
+ 15 -66.75932 1.00000 -66.75932 1.00000
+ 16 -66.75913 1.00000 -66.75913 1.00000
+ 17 -66.75858 1.00000 -66.75858 1.00000
+ 18 -66.75856 1.00000 -66.75856 1.00000
+ 19 -66.67688 1.00000 -66.67688 1.00000
+ 20 -66.67601 1.00000 -66.67601 1.00000
+ 21 -66.67551 1.00000 -66.67551 1.00000
+ 22 -66.67549 1.00000 -66.67549 1.00000
+ 23 -66.67174 1.00000 -66.67174 1.00000
+ 24 -66.67092 1.00000 -66.67092 1.00000
+ 25 -66.67075 1.00000 -66.67075 1.00000
+ 26 -66.67003 1.00000 -66.67003 1.00000
+ 27 -66.66995 1.00000 -66.66995 1.00000
+ 28 -66.66907 1.00000 -66.66907 1.00000
+ 29 -66.66856 1.00000 -66.66856 1.00000
+ 30 -66.66851 1.00000 -66.66851 1.00000
+ 31 -66.54521 1.00000 -66.54521 1.00000
+ 32 -66.54483 1.00000 -66.54483 1.00000
+ 33 -66.54431 1.00000 -66.54431 1.00000
+ 34 -66.54429 1.00000 -66.54429 1.00000
+ 35 -66.47023 1.00000 -66.47023 1.00000
+ 36 -66.46973 1.00000 -66.46973 1.00000
+ 37 -66.46936 1.00000 -66.46936 1.00000
+ 38 -66.46927 1.00000 -66.46927 1.00000
+ 39 -66.46401 1.00000 -66.46401 1.00000
+ 40 -66.46379 1.00000 -66.46379 1.00000
+ 41 -66.41484 1.00000 -66.41484 1.00000
+ 42 -66.41457 1.00000 -66.41457 1.00000
+ 43 -66.34563 1.00000 -66.34563 1.00000
+ 44 -66.34557 1.00000 -66.34557 1.00000
+ 45 -66.33729 1.00000 -66.33729 1.00000
+ 46 -66.33663 1.00000 -66.33663 1.00000
+ 47 -66.33470 1.00000 -66.33470 1.00000
+ 48 -66.33454 1.00000 -66.33454 1.00000
+ 49 -38.02203 1.00000 -38.02203 1.00000
+ 50 -38.01510 1.00000 -38.01510 1.00000
+ 51 -38.01134 1.00000 -38.01134 1.00000
+ 52 -33.81635 1.00000 -33.81635 1.00000
+ 53 -33.81483 1.00000 -33.81483 1.00000
+ 54 -33.76613 1.00000 -33.76613 1.00000
+ 55 -33.76389 1.00000 -33.76389 1.00000
+ 56 -33.76308 1.00000 -33.76308 1.00000
+ 57 -33.76307 1.00000 -33.76307 1.00000
+ 58 -33.71071 1.00000 -33.71071 1.00000
+ 59 -33.71054 1.00000 -33.71054 1.00000
+ 60 -33.70873 1.00000 -33.70873 1.00000
+ 61 -33.70786 1.00000 -33.70786 1.00000
+ 62 -33.66349 1.00000 -33.66349 1.00000
+ 63 -33.66129 1.00000 -33.66129 1.00000
+ 64 -33.66084 1.00000 -33.66084 1.00000
+ 65 -33.66051 1.00000 -33.66051 1.00000
+ 66 -33.66027 1.00000 -33.66027 1.00000
+ 67 -33.65898 1.00000 -33.65898 1.00000
+ 68 -33.65810 1.00000 -33.65810 1.00000
+ 69 -33.65447 1.00000 -33.65447 1.00000
+ 70 -33.57941 1.00000 -33.57941 1.00000
+ 71 -33.57276 1.00000 -33.57276 1.00000
+ 72 -33.56889 1.00000 -33.56889 1.00000
+ 73 -33.56411 1.00000 -33.56411 1.00000
+ 74 -33.56224 1.00000 -33.56224 1.00000
+ 75 -33.55977 1.00000 -33.55977 1.00000
+ 76 -33.55804 1.00000 -33.55804 1.00000
+ 77 -33.55757 1.00000 -33.55757 1.00000
+ 78 -33.55186 1.00000 -33.55186 1.00000
+ 79 -33.54875 1.00000 -33.54875 1.00000
+ 80 -33.54344 1.00000 -33.54344 1.00000
+ 81 -33.54018 1.00000 -33.54018 1.00000
+ 82 -33.53859 1.00000 -33.53859 1.00000
+ 83 -33.53537 1.00000 -33.53537 1.00000
+ 84 -33.53381 1.00000 -33.53381 1.00000
+ 85 -33.53222 1.00000 -33.53222 1.00000
+ 86 -33.53068 1.00000 -33.53068 1.00000
+ 87 -33.52726 1.00000 -33.52726 1.00000
+ 88 -33.52366 1.00000 -33.52366 1.00000
+ 89 -33.52319 1.00000 -33.52319 1.00000
+ 90 -33.51874 1.00000 -33.51874 1.00000
+ 91 -33.51275 1.00000 -33.51275 1.00000
+ 92 -33.51007 1.00000 -33.51007 1.00000
+ 93 -33.50969 1.00000 -33.50969 1.00000
+ 94 -33.50879 1.00000 -33.50879 1.00000
+ 95 -33.50602 1.00000 -33.50602 1.00000
+ 96 -33.50510 1.00000 -33.50510 1.00000
+ 97 -33.50110 1.00000 -33.50110 1.00000
+ 98 -33.48760 1.00000 -33.48760 1.00000
+ 99 -33.48609 1.00000 -33.48609 1.00000
+ 100 -33.48551 1.00000 -33.48551 1.00000
+ 101 -33.48447 1.00000 -33.48447 1.00000
+ 102 -33.47601 1.00000 -33.47601 1.00000
+ 103 -33.47492 1.00000 -33.47492 1.00000
+ 104 -33.47295 1.00000 -33.47295 1.00000
+ 105 -33.47284 1.00000 -33.47284 1.00000
+ 106 -33.45466 1.00000 -33.45466 1.00000
+ 107 -33.45130 1.00000 -33.45130 1.00000
+ 108 -33.44938 1.00000 -33.44938 1.00000
+ 109 -33.44610 1.00000 -33.44610 1.00000
+ 110 -33.44396 1.00000 -33.44396 1.00000
+ 111 -33.44384 1.00000 -33.44384 1.00000
+ 112 -33.43700 1.00000 -33.43700 1.00000
+ 113 -33.43646 1.00000 -33.43646 1.00000
+ 114 -33.43531 1.00000 -33.43531 1.00000
+ 115 -33.43019 1.00000 -33.43019 1.00000
+ 116 -33.42735 1.00000 -33.42735 1.00000
+ 117 -33.42325 1.00000 -33.42325 1.00000
+ 118 -33.41990 1.00000 -33.41990 1.00000
+ 119 -33.41887 1.00000 -33.41887 1.00000
+ 120 -33.41849 1.00000 -33.41849 1.00000
+ 121 -33.41684 1.00000 -33.41684 1.00000
+ 122 -33.41188 1.00000 -33.41188 1.00000
+ 123 -33.41070 1.00000 -33.41070 1.00000
+ 124 -33.40858 1.00000 -33.40858 1.00000
+ 125 -33.40195 1.00000 -33.40195 1.00000
+ 126 -33.40163 1.00000 -33.40163 1.00000
+ 127 -33.39917 1.00000 -33.39917 1.00000
+ 128 -33.39373 1.00000 -33.39373 1.00000
+ 129 -33.39189 1.00000 -33.39189 1.00000
+ 130 -33.39093 1.00000 -33.39093 1.00000
+ 131 -33.39036 1.00000 -33.39036 1.00000
+ 132 -33.39032 1.00000 -33.39032 1.00000
+ 133 -33.38880 1.00000 -33.38880 1.00000
+ 134 -33.38650 1.00000 -33.38650 1.00000
+ 135 -33.38611 1.00000 -33.38611 1.00000
+ 136 -33.38210 1.00000 -33.38210 1.00000
+ 137 -33.37867 1.00000 -33.37867 1.00000
+ 138 -33.37758 1.00000 -33.37758 1.00000
+ 139 -33.37573 1.00000 -33.37573 1.00000
+ 140 -33.37537 1.00000 -33.37537 1.00000
+ 141 -33.36978 1.00000 -33.36978 1.00000
+ 142 -33.28663 1.00000 -33.28663 1.00000
+ 143 -33.28525 1.00000 -33.28525 1.00000
+ 144 -33.28481 1.00000 -33.28481 1.00000
+ 145 -33.28398 1.00000 -33.28398 1.00000
+ 146 -33.28015 1.00000 -33.28015 1.00000
+ 147 -33.27885 1.00000 -33.27885 1.00000
+ 148 -33.27744 1.00000 -33.27744 1.00000
+ 149 -33.27732 1.00000 -33.27732 1.00000
+ 150 -33.27454 1.00000 -33.27454 1.00000
+ 151 -33.27429 1.00000 -33.27429 1.00000
+ 152 -33.27424 1.00000 -33.27424 1.00000
+ 153 -33.27391 1.00000 -33.27391 1.00000
+ 154 -33.21732 1.00000 -33.21732 1.00000
+ 155 -33.21689 1.00000 -33.21689 1.00000
+ 156 -33.21665 1.00000 -33.21665 1.00000
+ 157 -33.21636 1.00000 -33.21636 1.00000
+ 158 -33.21141 1.00000 -33.21141 1.00000
+ 159 -33.21133 1.00000 -33.21133 1.00000
+ 160 -33.21000 1.00000 -33.21000 1.00000
+ 161 -33.20960 1.00000 -33.20960 1.00000
+ 162 -33.20920 1.00000 -33.20920 1.00000
+ 163 -33.20895 1.00000 -33.20895 1.00000
+ 164 -33.20395 1.00000 -33.20395 1.00000
+ 165 -33.20378 1.00000 -33.20378 1.00000
+ 166 -33.19450 1.00000 -33.19450 1.00000
+ 167 -33.19423 1.00000 -33.19423 1.00000
+ 168 -33.19418 1.00000 -33.19418 1.00000
+ 169 -33.19372 1.00000 -33.19372 1.00000
+ 170 -33.18899 1.00000 -33.18899 1.00000
+ 171 -33.18857 1.00000 -33.18857 1.00000
+ 172 -33.16125 1.00000 -33.16125 1.00000
+ 173 -33.16079 1.00000 -33.16079 1.00000
+ 174 -33.15749 1.00000 -33.15749 1.00000
+ 175 -33.15730 1.00000 -33.15730 1.00000
+ 176 -33.13905 1.00000 -33.13905 1.00000
+ 177 -33.13844 1.00000 -33.13844 1.00000
+ 178 -33.09279 1.00000 -33.09279 1.00000
+ 179 -33.09106 1.00000 -33.09106 1.00000
+ 180 -33.09085 1.00000 -33.09085 1.00000
+ 181 -33.09083 1.00000 -33.09083 1.00000
+ 182 -33.07996 1.00000 -33.07996 1.00000
+ 183 -33.07993 1.00000 -33.07993 1.00000
+ 184 -33.07596 1.00000 -33.07596 1.00000
+ 185 -33.07594 1.00000 -33.07594 1.00000
+ 186 -33.07579 1.00000 -33.07579 1.00000
+ 187 -33.07517 1.00000 -33.07517 1.00000
+ 188 -33.07458 1.00000 -33.07458 1.00000
+ 189 -33.07451 1.00000 -33.07451 1.00000
+ 190 -33.06805 1.00000 -33.06805 1.00000
+ 191 -33.06710 1.00000 -33.06710 1.00000
+ 192 -33.06592 1.00000 -33.06592 1.00000
+ 193 -33.06514 1.00000 -33.06514 1.00000
+ 194 -33.05967 1.00000 -33.05967 1.00000
+ 195 -33.05960 1.00000 -33.05960 1.00000
+ 196 -14.36036 1.00000 -14.36036 1.00000
+ 197 -13.95334 1.00000 -13.95334 1.00000
+ 198 -13.90813 1.00000 -13.90813 1.00000
+ 199 -13.88134 1.00000 -13.88134 1.00000
+ 200 -13.87373 1.00000 -13.87373 1.00000
+ 201 -13.83917 1.00000 -13.83917 1.00000
+ 202 -13.81665 1.00000 -13.81665 1.00000
+ 203 -13.80058 1.00000 -13.80058 1.00000
+ 204 -13.75254 1.00000 -13.75254 1.00000
+ 205 -13.73946 1.00000 -13.73946 1.00000
+ 206 -13.70103 1.00000 -13.70103 1.00000
+ 207 -13.69895 1.00000 -13.69895 1.00000
+ 208 -13.64248 1.00000 -13.64248 1.00000
+ 209 -13.58424 1.00000 -13.58424 1.00000
+ 210 -13.55578 1.00000 -13.55578 1.00000
+ 211 -13.54701 1.00000 -13.54701 1.00000
+ 212 -13.50038 1.00000 -13.50038 1.00000
+ 213 -13.44565 1.00000 -13.44565 1.00000
+ 214 -13.38345 1.00000 -13.38345 1.00000
+ 215 -13.36928 1.00000 -13.36928 1.00000
+ 216 -13.34888 1.00000 -13.34888 1.00000
+ 217 -13.33977 1.00000 -13.33977 1.00000
+ 218 -13.32848 1.00000 -13.32848 1.00000
+ 219 -13.31989 1.00000 -13.31989 1.00000
+ 220 -13.30971 1.00000 -13.30971 1.00000
+ 221 -13.30737 1.00000 -13.30737 1.00000
+ 222 -13.30556 1.00000 -13.30556 1.00000
+ 223 -13.28734 1.00000 -13.28734 1.00000
+ 224 -13.25776 1.00000 -13.25776 1.00000
+ 225 -13.25078 1.00000 -13.25078 1.00000
+ 226 -13.18260 1.00000 -13.18260 1.00000
+ 227 -13.18059 1.00000 -13.18059 1.00000
+ 228 -13.16733 1.00000 -13.16733 1.00000
+ 229 -13.14547 1.00000 -13.14547 1.00000
+ 230 -13.13698 1.00000 -13.13698 1.00000
+ 231 -13.13366 1.00000 -13.13366 1.00000
+ 232 -13.10178 1.00000 -13.10178 1.00000
+ 233 -13.09405 1.00000 -13.09405 1.00000
+ 234 -13.07613 1.00000 -13.07613 1.00000
+ 235 -13.06759 1.00000 -13.06759 1.00000
+ 236 -13.05921 1.00000 -13.05921 1.00000
+ 237 -13.05421 1.00000 -13.05421 1.00000
+ 238 -13.04869 1.00000 -13.04869 1.00000
+ 239 -12.98302 1.00000 -12.98302 1.00000
+ 240 -12.93482 1.00000 -12.93482 1.00000
+ 241 -12.92225 1.00000 -12.92225 1.00000
+ 242 -12.86276 1.00000 -12.86276 1.00000
+ 243 0.47728 1.00000 0.47728 1.00000
+ 244 0.49923 1.00000 0.49923 1.00000
+ 245 0.50532 1.00000 0.50532 1.00000
+ 246 0.61433 1.00000 0.61433 1.00000
+ 247 0.62766 1.00000 0.62766 1.00000
+ 248 1.00414 1.00000 1.00414 1.00000
+ 249 1.00941 1.00000 1.00941 1.00000
+ 250 1.01291 1.00000 1.01291 1.00000
+ 251 1.25262 1.00000 1.25262 1.00000
+ 252 1.26233 1.00000 1.26233 1.00000
+ 253 1.40577 1.00000 1.40577 1.00000
+ 254 1.41555 1.00000 1.41555 1.00000
+ 255 1.42720 1.00000 1.42720 1.00000
+ 256 1.52738 1.00000 1.52738 1.00000
+ 257 1.53440 1.00000 1.53440 1.00000
+ 258 1.56357 1.00000 1.56357 1.00000
+ 259 1.58343 1.00000 1.58343 1.00000
+ 260 1.62231 1.00000 1.62231 1.00000
+ 261 1.64411 1.00000 1.64411 1.00000
+ 262 1.64746 1.00000 1.64746 1.00000
+ 263 1.64817 1.00000 1.64817 1.00000
+ 264 1.69336 1.00000 1.69336 1.00000
+ 265 1.69918 1.00000 1.69918 1.00000
+ 266 1.70788 1.00000 1.70788 1.00000
+ 267 1.75001 1.00000 1.75001 1.00000
+ 268 1.76708 1.00000 1.76708 1.00000
+ 269 1.78907 1.00000 1.78907 1.00000
+ 270 1.79309 1.00000 1.79309 1.00000
+ 271 1.83740 1.00000 1.83740 1.00000
+ 272 1.85248 1.00000 1.85248 1.00000
+ 273 1.90696 1.00000 1.90696 1.00000
+ 274 1.92152 1.00000 1.92152 1.00000
+ 275 1.93578 1.00000 1.93578 1.00000
+ 276 2.03595 1.00000 2.03595 1.00000
+ 277 2.10893 1.00000 2.10893 1.00000
+ 278 2.11243 1.00000 2.11243 1.00000
+ 279 2.17391 1.00000 2.17391 1.00000
+ 280 2.21580 1.00000 2.21580 1.00000
+ 281 2.26687 1.00000 2.26687 1.00000
+ 282 2.27252 1.00000 2.27252 1.00000
+ 283 2.30946 1.00000 2.30946 1.00000
+ 284 2.40597 1.00000 2.40597 1.00000
+ 285 2.46000 1.00000 2.46000 1.00000
+ 286 2.50443 1.00000 2.50443 1.00000
+ 287 2.50567 1.00000 2.50567 1.00000
+ 288 2.55752 1.00000 2.55752 1.00000
+ 289 2.57686 1.00000 2.57686 1.00000
+ 290 2.58773 1.00000 2.58773 1.00000
+ 291 2.66865 1.00000 2.66865 1.00000
+ 292 2.67741 1.00000 2.67741 1.00000
+ 293 2.73946 1.00000 2.73946 1.00000
+ 294 2.77538 1.00000 2.77538 1.00000
+ 295 2.81293 1.00000 2.81293 1.00000
+ 296 2.89092 1.00000 2.89092 1.00000
+ 297 2.89734 1.00000 2.89734 1.00000
+ 298 2.93927 1.00000 2.93927 1.00000
+ 299 3.01250 1.00000 3.01250 1.00000
+ 300 3.05542 1.00000 3.05542 1.00000
+ 301 3.06660 1.00000 3.06660 1.00000
+ 302 3.17981 1.00000 3.17981 1.00000
+ 303 3.24992 1.00000 3.24992 1.00000
+ 304 3.29950 1.00000 3.29950 1.00000
+ 305 3.40901 1.00000 3.40901 1.00000
+ 306 3.42516 1.00000 3.42516 1.00000
+ 307 3.45879 1.00000 3.45879 1.00000
+ 308 3.47001 1.00000 3.47001 1.00000
+ 309 3.47844 1.00000 3.47844 1.00000
+ 310 3.60456 1.00000 3.60456 1.00000
+ 311 3.62315 1.00000 3.62315 1.00000
+ 312 3.64352 1.00000 3.64352 1.00000
+ 313 3.78542 1.00000 3.78542 1.00000
+ 314 3.98999 1.00000 3.98999 1.00000
+ 315 4.01646 1.00000 4.01646 1.00000
+ 316 4.04583 1.00000 4.04583 1.00000
+ 317 4.08115 1.00000 4.08115 1.00000
+ 318 4.10955 1.00000 4.10955 1.00000
+ 319 4.12610 1.00000 4.12610 1.00000
+ 320 4.13671 1.00000 4.13671 1.00000
+ 321 4.15290 1.00000 4.15290 1.00000
+ 322 4.16560 1.00000 4.16560 1.00000
+ 323 4.17173 1.00000 4.17173 1.00000
+ 324 4.20186 1.00000 4.20186 1.00000
+ 325 4.22470 1.00000 4.22470 1.00000
+ 326 4.25955 1.00000 4.25955 1.00000
+ 327 4.27141 1.00000 4.27141 1.00000
+ 328 4.32113 1.00000 4.32113 1.00000
+ 329 4.38707 1.00000 4.38707 1.00000
+ 330 4.38752 1.00000 4.38752 1.00000
+ 331 4.38906 1.00000 4.38906 1.00000
+ 332 4.39674 1.00000 4.39674 1.00000
+ 333 4.41032 1.00000 4.41032 1.00000
+ 334 4.42208 1.00000 4.42208 1.00000
+ 335 4.42635 1.00000 4.42635 1.00000
+ 336 4.46241 1.00000 4.46241 1.00000
+ 337 4.46363 1.00000 4.46363 1.00000
+ 338 4.48072 1.00000 4.48072 1.00000
+ 339 4.50643 1.00000 4.50643 1.00000
+ 340 4.50983 1.00000 4.50983 1.00000
+ 341 4.55493 1.00000 4.55493 1.00000
+ 342 4.55989 1.00000 4.55989 1.00000
+ 343 4.56832 1.00000 4.56832 1.00000
+ 344 4.58586 1.00000 4.58586 1.00000
+ 345 4.58889 1.00000 4.58889 1.00000
+ 346 4.60292 1.00000 4.60292 1.00000
+ 347 4.60784 1.00000 4.60784 1.00000
+ 348 4.61552 1.00000 4.61552 1.00000
+ 349 4.63089 1.00000 4.63089 1.00000
+ 350 4.67740 1.00000 4.67740 1.00000
+ 351 4.69221 1.00000 4.69221 1.00000
+ 352 4.71390 1.00000 4.71390 1.00000
+ 353 4.72445 1.00000 4.72445 1.00000
+ 354 4.74015 1.00000 4.74015 1.00000
+ 355 4.78680 1.00000 4.78680 1.00000
+ 356 4.80253 1.00000 4.80253 1.00000
+ 357 4.80981 1.00000 4.80981 1.00000
+ 358 4.81455 1.00000 4.81455 1.00000
+ 359 4.83470 1.00000 4.83470 1.00000
+ 360 4.85753 1.00000 4.85753 1.00000
+ 361 4.87683 1.00000 4.87683 1.00000
+ 362 4.90004 1.00000 4.90004 1.00000
+ 363 4.97880 1.00000 4.97880 1.00000
+ 364 4.98204 1.00000 4.98204 1.00000
+ 365 4.99393 1.00000 4.99393 1.00000
+ 366 5.00407 1.00000 5.00407 1.00000
+ 367 5.01361 1.00000 5.01361 1.00000
+ 368 5.03971 1.00000 5.03971 1.00000
+ 369 5.06332 1.00000 5.06332 1.00000
+ 370 5.11513 1.00000 5.11513 1.00000
+ 371 5.13231 1.00000 5.13231 1.00000
+ 372 5.14092 1.00000 5.14092 1.00000
+ 373 5.22963 0.99999 5.22963 0.99999
+ 374 5.25536 0.99999 5.25536 0.99999
+ 375 5.26398 0.99999 5.26398 0.99999
+ 376 5.27386 0.99999 5.27386 0.99999
+ 377 5.32153 0.99998 5.32153 0.99998
+ 378 5.32400 0.99998 5.32400 0.99998
+ 379 5.36748 0.99998 5.36748 0.99998
+ 380 5.45398 0.99994 5.45398 0.99994
+ 381 5.49026 0.99992 5.49026 0.99992
+ 382 5.52061 0.99989 5.52061 0.99989
+ 383 5.53823 0.99987 5.53823 0.99987
+ 384 7.19108 0.00049 7.19108 0.00049
+ 385 9.51323 0.00000 9.51323 0.00000
+ 386 10.80485 0.00000 10.80485 0.00000
+ 387 10.93007 0.00000 10.93007 0.00000
+ 388 10.98652 0.00000 10.98652 0.00000
+ 389 11.69379 0.00000 11.69379 0.00000
+ 390 12.10541 0.00000 12.10541 0.00000
+ 391 12.20752 0.00000 12.20752 0.00000
+ 392 12.37855 0.00000 12.37855 0.00000
+ 393 12.44083 0.00000 12.44083 0.00000
+ 394 12.50600 0.00000 12.50600 0.00000
+ 395 12.56905 0.00000 12.56905 0.00000
+ 396 12.59436 0.00000 12.59436 0.00000
+ 397 12.62411 0.00000 12.62411 0.00000
+ 398 12.83776 0.00000 12.83776 0.00000
+ 399 12.85463 0.00000 12.85463 0.00000
+ 400 13.02651 0.00000 13.02651 0.00000
+ 401 13.21896 0.00000 13.21896 0.00000
+ 402 13.24329 0.00000 13.24329 0.00000
+ 403 13.52291 0.00000 13.52291 0.00000
+ 404 13.61079 0.00000 13.61079 0.00000
+ 405 13.76632 0.00000 13.76632 0.00000
+ 406 13.83584 0.00000 13.83584 0.00000
+ 407 13.85329 0.00000 13.85329 0.00000
+ 408 14.01008 0.00000 14.01008 0.00000
+ 409 14.02071 0.00000 14.02071 0.00000
+ 410 14.02876 0.00000 14.02876 0.00000
+ 411 14.12007 0.00000 14.12007 0.00000
+ 412 14.21995 0.00000 14.21995 0.00000
+ 413 14.42130 0.00000 14.42130 0.00000
+ 414 14.42724 0.00000 14.42724 0.00000
+ 415 14.44993 0.00000 14.44993 0.00000
+ 416 14.63609 0.00000 14.63609 0.00000
+ 417 14.64822 0.00000 14.64822 0.00000
+ 418 14.84549 0.00000 14.84549 0.00000
+ 419 14.84874 0.00000 14.84874 0.00000
+ 420 14.95980 0.00000 14.95980 0.00000
+ 421 15.00310 0.00000 15.00310 0.00000
+ 422 15.02328 0.00000 15.02328 0.00000
+ 423 15.09442 0.00000 15.09442 0.00000
+ 424 15.17961 0.00000 15.17961 0.00000
+ 425 15.23321 0.00000 15.23321 0.00000
+ 426 15.33867 0.00000 15.33867 0.00000
+ 427 15.43164 0.00000 15.43164 0.00000
+ 428 15.44679 0.00000 15.44679 0.00000
+ 429 15.47270 0.00000 15.47270 0.00000
+ 430 15.50617 0.00000 15.50617 0.00000
+ 431 15.56199 0.00000 15.56199 0.00000
+ 432 15.64767 0.00000 15.64767 0.00000
+ 433 15.75826 0.00000 15.75826 0.00000
+ 434 15.88824 0.00000 15.88824 0.00000
+ 435 15.90134 0.00000 15.90134 0.00000
+ 436 15.98384 0.00000 15.98384 0.00000
+ 437 16.03332 0.00000 16.03332 0.00000
+ 438 16.21180 0.00000 16.21180 0.00000
+ 439 16.25577 0.00000 16.25577 0.00000
+ 440 16.30500 0.00000 16.30500 0.00000
+ 441 16.33958 0.00000 16.33958 0.00000
+ 442 16.34580 0.00000 16.34580 0.00000
+ 443 16.38096 0.00000 16.38096 0.00000
+ 444 16.41938 0.00000 16.41938 0.00000
+ 445 16.42696 0.00000 16.42696 0.00000
+ 446 16.50600 0.00000 16.50600 0.00000
+ 447 16.53798 0.00000 16.53798 0.00000
+ 448 16.56761 0.00000 16.56761 0.00000
+ 449 16.59719 0.00000 16.59719 0.00000
+ 450 16.70244 0.00000 16.70244 0.00000
+ 451 16.70589 0.00000 16.70589 0.00000
+ 452 16.72739 0.00000 16.72739 0.00000
+ 453 16.83147 0.00000 16.83147 0.00000
+ 454 16.86796 0.00000 16.86796 0.00000
+ 455 16.96283 0.00000 16.96283 0.00000
+ 456 17.04736 0.00000 17.04736 0.00000
+ 457 17.06197 0.00000 17.06197 0.00000
+ 458 17.14065 0.00000 17.14065 0.00000
+ 459 17.16024 0.00000 17.16024 0.00000
+ 460 17.18665 0.00000 17.18665 0.00000
+ 461 17.22222 0.00000 17.22222 0.00000
+ 462 17.29451 0.00000 17.29451 0.00000
+ 463 17.33576 0.00000 17.33576 0.00000
+ 464 17.39381 0.00000 17.39380 0.00000
+
+Fermi level: 6.42926
+
+Gap: 1.653 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00918 -0.00271 -0.03157
+ 1 Mg 0.01006 0.00094 -0.01115
+ 2 Mg 0.00935 -0.02056 -0.00392
+ 3 Mg -0.00803 0.01012 -0.01628
+ 4 Mg -0.01006 -0.00094 0.01115
+ 5 Mg 0.03024 -0.00474 -0.02631
+ 6 Mg -0.00918 0.00271 0.03157
+ 7 Mg 0.00808 0.00275 0.00664
+ 8 Mg 0.03571 0.01589 -0.01009
+ 9 Mg 0.00803 -0.01012 0.01628
+ 10 Mg -0.01495 -0.00193 0.00933
+ 11 Mg -0.00935 0.02056 0.00392
+ 12 Mg -0.00030 -0.00294 0.00874
+ 13 Mg -0.01569 -0.00325 0.00759
+ 14 Mg 0.01849 -0.01235 0.02971
+ 15 Mg 0.00417 0.00316 0.00798
+ 16 Mg -0.00076 -0.00152 -0.01068
+ 17 Mg 0.03004 0.00934 0.00991
+ 18 Mg 0.00636 0.00772 0.01388
+ 19 Mg -0.00372 -0.00308 -0.00822
+ 20 Mg 0.01284 -0.00172 0.02273
+ 21 Mg -0.00014 0.01470 0.03680
+ 22 Mg -0.00813 0.00151 -0.00408
+ 23 Mg 0.00271 0.02260 -0.00274
+ 24 Mg 0.01053 -0.01983 0.01301
+ 25 Mg -0.02681 -0.01926 -0.02192
+ 26 Mg 0.01450 0.00321 -0.00242
+ 27 Mg 0.00372 0.00308 0.00822
+ 28 Mg -0.00636 -0.00772 -0.01388
+ 29 Mg 0.00076 0.00152 0.01068
+ 30 Mg -0.00417 -0.00316 -0.00798
+ 31 Mg -0.01849 0.01235 -0.02971
+ 32 Mg 0.01203 -0.00944 0.01407
+ 33 Mg 0.02681 0.01926 0.02192
+ 34 Mg -0.01053 0.01983 -0.01301
+ 35 Mg 0.00813 -0.00151 0.00408
+ 36 Mg 0.00014 -0.01470 -0.03680
+ 37 Mg -0.01284 0.00172 -0.02273
+ 38 Mg -0.03571 -0.01589 0.01009
+ 39 Mg -0.00808 -0.00275 -0.00664
+ 40 Mg -0.01450 -0.00321 0.00242
+ 41 Mg -0.03024 0.00474 0.02631
+ 42 Mg 0.01569 0.00325 -0.00759
+ 43 Mg 0.00030 0.00294 -0.00874
+ 44 Mg -0.01203 0.00944 -0.01407
+ 45 Mg 0.01495 0.00193 -0.00933
+ 46 Mg -0.03004 -0.00934 -0.00991
+ 47 Mg -0.00271 -0.02260 0.00274
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O -0.00228 0.00508 0.01419
+ 50 O -0.03743 0.01346 0.01038
+ 51 O 0.00702 -0.00808 0.01796
+ 52 O -0.00219 -0.00028 0.00337
+ 53 O -0.01612 -0.00272 0.00890
+ 54 O 0.00000 0.00000 0.00000
+ 55 O 0.00953 0.00177 0.00622
+ 56 O 0.00219 0.00028 -0.00337
+ 57 O -0.02353 -0.00715 -0.00045
+ 58 O 0.06190 0.01046 -0.03417
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O 0.00006 -0.00015 -0.01152
+ 61 O 0.03743 -0.01346 -0.01038
+ 62 O -0.01321 0.00094 0.02073
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O 0.00228 -0.00508 -0.01419
+ 65 O -0.03139 -0.00531 0.01733
+ 66 O -0.00006 0.00015 0.01152
+ 67 O 0.02830 -0.04414 0.03775
+ 68 O 0.01099 0.00016 0.01225
+ 69 O -0.00702 0.00808 -0.01796
+ 70 O 0.00160 0.00027 -0.00088
+ 71 O -0.00953 -0.00177 -0.00622
+ 72 O -0.00400 0.01309 -0.00324
+ 73 O -0.00461 0.00091 -0.01578
+ 74 O 0.01612 0.00272 -0.00890
+ 75 O -0.01161 -0.00743 -0.00653
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.00396 -0.00076 0.00002
+ 78 O 0.00461 -0.00091 0.01578
+ 79 O 0.00400 -0.01309 0.00324
+ 80 O -0.06190 -0.01046 0.03417
+ 81 O -0.01341 0.00700 -0.01443
+ 82 O 0.00000 -0.00000 0.00000
+ 83 O -0.02390 -0.02382 0.02348
+ 84 O -0.01099 -0.00016 -0.01225
+ 85 O -0.02830 0.04414 -0.03775
+ 86 O 0.00000 0.00000 0.00000
+ 87 O 0.03139 0.00531 -0.01733
+ 88 O 0.02390 0.02382 -0.02348
+ 89 O 0.01321 -0.00094 -0.02073
+ 90 O -0.00000 0.00000 -0.00000
+ 91 O -0.00160 -0.00027 0.00088
+ 92 O 0.00396 0.00076 -0.00002
+ 93 O 0.02353 0.00715 0.00045
+ 94 O 0.01161 0.00743 0.00653
+ 95 O 0.01341 -0.00700 0.01443
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO O OMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMgO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.272116 0.131060 7.778778 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.571734 -2.168201 7.112622 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.188285 5.264541 7.783224 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406473 2.904627 7.056161 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.853009 0.134578 7.831395 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.665741 0.577374 6.329289 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.553390 -2.164683 7.165239 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006785 -1.727181 5.726704 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.490178 -1.279852 4.267229 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030977 5.229865 7.887857 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.615442 5.667994 6.467119 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.750834 2.869951 7.160793 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.834787 3.357372 5.665069 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.805172 3.755728 4.266295 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.473391 0.515195 6.449523 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.899257 0.957987 4.995506 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.746024 1.430902 3.543170 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.205534 -1.716389 5.701117 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.581498 -1.334194 4.267671 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006699 -0.807117 2.813987 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.566292 5.675342 6.386350 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.156411 6.241808 5.322736 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.538542 6.531065 3.550591 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.326618 3.305338 5.738826 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.886777 3.471024 4.480530 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.184537 3.990164 2.770943 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.024385 1.008700 4.976524 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.444149 1.388152 3.590592 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855952 1.915229 2.136908 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.183474 -0.849867 2.861409 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.538194 -0.376952 1.409073 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.035941 0.065840 -0.044944 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.221242 6.117652 4.988356 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.903262 6.758987 3.633636 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.168052 7.278127 1.924049 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.257268 4.218086 2.853988 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.875136 4.507343 1.081843 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.847567 5.073809 0.018229 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.927629 1.860888 2.137350 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.444236 2.308216 0.677875 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.725417 -0.427665 1.428054 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.103192 0.003661 0.075290 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.225905 6.993423 2.138284 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.553512 7.391780 0.739510 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.809835 4.631499 1.416223 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.334167 5.081158 -0.062540 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.544268 2.297424 0.703462 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704459 7.443813 0.665753 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.301345 -0.214844 4.626890 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.499995 7.773764 3.931122 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.287989 4.963928 4.557368 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.065099 2.612961 3.934983 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.780832 -0.131985 4.582176 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.755955 7.570728 3.867258 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.965978 8.136190 2.469596 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.259025 8.526226 1.126240 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.533322 4.970138 4.523177 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057884 2.769910 3.871519 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.531082 2.975387 2.473457 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.077415 3.510554 1.072960 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.863894 0.795879 1.777688 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.834338 1.155214 0.378203 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660842 7.979241 2.533060 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.957486 8.740723 0.941877 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.675793 6.391712 8.138994 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.569264 5.785224 1.847211 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.017744 6.246501 0.354592 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.474680 3.178423 2.537321 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.042948 3.582635 1.174751 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.593665 1.302380 8.243365 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.218283 0.713020 1.822403 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.702221 1.229631 0.361058 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.500870 6.366970 8.247845 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.281236 6.832113 6.700653 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.675777 7.166516 5.229828 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.252047 5.779013 1.881402 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.847446 6.193722 0.513060 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.471722 1.284604 7.995530 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.199108 1.742780 6.805023 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.676212 2.008428 5.462702 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.396888 -0.574179 6.026376 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.965729 6.849888 6.948488 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.358690 7.238597 5.331618 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.299019 4.502650 6.049986 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.063419 1.767523 6.696173 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.540300 2.222925 5.278339 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.735230 -0.648596 6.043521 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.871279 4.555429 5.891519 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:18:58 45.953135 -4.57 -0.0000
+iter: 2 19:19:03 45.953104 -5.59 -4.14c -0.0000
+iter: 3 19:19:07 45.953118c -6.66 -4.15c -0.0000
+iter: 4 19:19:12 45.953151c -6.57 -4.21c -0.0000
+iter: 5 19:19:16 45.953152c -7.35 -4.58c -0.0000
+iter: 6 19:19:21 45.953152c -7.69c -4.84c -0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (1.560726, -9.222210, 0.003421) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1308.278554
+Potential: +1818.682808
+External: +0.000000
+XC: -473.279362
+Entropy (-ST): -0.001863
+Local: +8.829191
+SIC: +0.000000
+--------------------------
+Free energy: +45.952221
+Extrapolated: +45.953152
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.28515 1.00000 -71.28515 1.00000
+ 1 -67.00255 1.00000 -67.00255 1.00000
+ 2 -67.00248 1.00000 -67.00248 1.00000
+ 3 -66.95311 1.00000 -66.95311 1.00000
+ 4 -66.95253 1.00000 -66.95253 1.00000
+ 5 -66.95241 1.00000 -66.95241 1.00000
+ 6 -66.95186 1.00000 -66.95186 1.00000
+ 7 -66.80297 1.00000 -66.80297 1.00000
+ 8 -66.80196 1.00000 -66.80196 1.00000
+ 9 -66.80185 1.00000 -66.80185 1.00000
+ 10 -66.80147 1.00000 -66.80147 1.00000
+ 11 -66.79583 1.00000 -66.79583 1.00000
+ 12 -66.79489 1.00000 -66.79489 1.00000
+ 13 -66.79398 1.00000 -66.79398 1.00000
+ 14 -66.79336 1.00000 -66.79336 1.00000
+ 15 -66.75816 1.00000 -66.75816 1.00000
+ 16 -66.75795 1.00000 -66.75795 1.00000
+ 17 -66.75741 1.00000 -66.75741 1.00000
+ 18 -66.75739 1.00000 -66.75739 1.00000
+ 19 -66.68058 1.00000 -66.68058 1.00000
+ 20 -66.67976 1.00000 -66.67976 1.00000
+ 21 -66.67924 1.00000 -66.67924 1.00000
+ 22 -66.67923 1.00000 -66.67923 1.00000
+ 23 -66.67690 1.00000 -66.67690 1.00000
+ 24 -66.67672 1.00000 -66.67672 1.00000
+ 25 -66.67484 1.00000 -66.67484 1.00000
+ 26 -66.67463 1.00000 -66.67463 1.00000
+ 27 -66.67165 1.00000 -66.67165 1.00000
+ 28 -66.67018 1.00000 -66.67018 1.00000
+ 29 -66.66997 1.00000 -66.66997 1.00000
+ 30 -66.66874 1.00000 -66.66874 1.00000
+ 31 -66.54664 1.00000 -66.54664 1.00000
+ 32 -66.54625 1.00000 -66.54625 1.00000
+ 33 -66.54573 1.00000 -66.54573 1.00000
+ 34 -66.54572 1.00000 -66.54572 1.00000
+ 35 -66.46882 1.00000 -66.46882 1.00000
+ 36 -66.46832 1.00000 -66.46832 1.00000
+ 37 -66.46796 1.00000 -66.46796 1.00000
+ 38 -66.46787 1.00000 -66.46787 1.00000
+ 39 -66.46244 1.00000 -66.46244 1.00000
+ 40 -66.46222 1.00000 -66.46222 1.00000
+ 41 -66.41225 1.00000 -66.41225 1.00000
+ 42 -66.41197 1.00000 -66.41197 1.00000
+ 43 -66.34134 1.00000 -66.34134 1.00000
+ 44 -66.34128 1.00000 -66.34128 1.00000
+ 45 -66.33481 1.00000 -66.33481 1.00000
+ 46 -66.33416 1.00000 -66.33416 1.00000
+ 47 -66.33222 1.00000 -66.33222 1.00000
+ 48 -66.33206 1.00000 -66.33206 1.00000
+ 49 -38.01628 1.00000 -38.01628 1.00000
+ 50 -38.00944 1.00000 -38.00944 1.00000
+ 51 -38.00475 1.00000 -38.00475 1.00000
+ 52 -33.81810 1.00000 -33.81810 1.00000
+ 53 -33.81659 1.00000 -33.81659 1.00000
+ 54 -33.76886 1.00000 -33.76886 1.00000
+ 55 -33.76665 1.00000 -33.76665 1.00000
+ 56 -33.76583 1.00000 -33.76583 1.00000
+ 57 -33.76581 1.00000 -33.76581 1.00000
+ 58 -33.71288 1.00000 -33.71288 1.00000
+ 59 -33.71270 1.00000 -33.71270 1.00000
+ 60 -33.71069 1.00000 -33.71069 1.00000
+ 61 -33.70983 1.00000 -33.70983 1.00000
+ 62 -33.66685 1.00000 -33.66685 1.00000
+ 63 -33.66484 1.00000 -33.66484 1.00000
+ 64 -33.66438 1.00000 -33.66438 1.00000
+ 65 -33.66407 1.00000 -33.66407 1.00000
+ 66 -33.66377 1.00000 -33.66377 1.00000
+ 67 -33.66234 1.00000 -33.66234 1.00000
+ 68 -33.66147 1.00000 -33.66147 1.00000
+ 69 -33.65785 1.00000 -33.65785 1.00000
+ 70 -33.57693 1.00000 -33.57693 1.00000
+ 71 -33.57068 1.00000 -33.57068 1.00000
+ 72 -33.56857 1.00000 -33.56857 1.00000
+ 73 -33.56375 1.00000 -33.56375 1.00000
+ 74 -33.56194 1.00000 -33.56194 1.00000
+ 75 -33.55667 1.00000 -33.55667 1.00000
+ 76 -33.55400 1.00000 -33.55400 1.00000
+ 77 -33.55338 1.00000 -33.55338 1.00000
+ 78 -33.54867 1.00000 -33.54867 1.00000
+ 79 -33.54747 1.00000 -33.54747 1.00000
+ 80 -33.54000 1.00000 -33.54000 1.00000
+ 81 -33.53594 1.00000 -33.53594 1.00000
+ 82 -33.53553 1.00000 -33.53553 1.00000
+ 83 -33.53473 1.00000 -33.53473 1.00000
+ 84 -33.53260 1.00000 -33.53260 1.00000
+ 85 -33.53027 1.00000 -33.53027 1.00000
+ 86 -33.53019 1.00000 -33.53019 1.00000
+ 87 -33.52534 1.00000 -33.52534 1.00000
+ 88 -33.52372 1.00000 -33.52372 1.00000
+ 89 -33.52297 1.00000 -33.52297 1.00000
+ 90 -33.51585 1.00000 -33.51585 1.00000
+ 91 -33.50867 1.00000 -33.50867 1.00000
+ 92 -33.50801 1.00000 -33.50801 1.00000
+ 93 -33.50723 1.00000 -33.50723 1.00000
+ 94 -33.50536 1.00000 -33.50536 1.00000
+ 95 -33.50535 1.00000 -33.50535 1.00000
+ 96 -33.50314 1.00000 -33.50314 1.00000
+ 97 -33.49523 1.00000 -33.49523 1.00000
+ 98 -33.48645 1.00000 -33.48645 1.00000
+ 99 -33.48485 1.00000 -33.48485 1.00000
+ 100 -33.48478 1.00000 -33.48478 1.00000
+ 101 -33.48364 1.00000 -33.48364 1.00000
+ 102 -33.47493 1.00000 -33.47493 1.00000
+ 103 -33.47379 1.00000 -33.47379 1.00000
+ 104 -33.47201 1.00000 -33.47201 1.00000
+ 105 -33.47201 1.00000 -33.47201 1.00000
+ 106 -33.45993 1.00000 -33.45993 1.00000
+ 107 -33.45678 1.00000 -33.45678 1.00000
+ 108 -33.45219 1.00000 -33.45219 1.00000
+ 109 -33.44869 1.00000 -33.44869 1.00000
+ 110 -33.44740 1.00000 -33.44740 1.00000
+ 111 -33.44728 1.00000 -33.44728 1.00000
+ 112 -33.43837 1.00000 -33.43837 1.00000
+ 113 -33.43801 1.00000 -33.43801 1.00000
+ 114 -33.43762 1.00000 -33.43762 1.00000
+ 115 -33.43174 1.00000 -33.43174 1.00000
+ 116 -33.43016 1.00000 -33.43016 1.00000
+ 117 -33.42756 1.00000 -33.42756 1.00000
+ 118 -33.42438 1.00000 -33.42438 1.00000
+ 119 -33.42314 1.00000 -33.42314 1.00000
+ 120 -33.42243 1.00000 -33.42243 1.00000
+ 121 -33.42077 1.00000 -33.42077 1.00000
+ 122 -33.41478 1.00000 -33.41478 1.00000
+ 123 -33.41476 1.00000 -33.41476 1.00000
+ 124 -33.40926 1.00000 -33.40926 1.00000
+ 125 -33.40575 1.00000 -33.40575 1.00000
+ 126 -33.40503 1.00000 -33.40503 1.00000
+ 127 -33.40123 1.00000 -33.40123 1.00000
+ 128 -33.39760 1.00000 -33.39760 1.00000
+ 129 -33.39584 1.00000 -33.39584 1.00000
+ 130 -33.39515 1.00000 -33.39515 1.00000
+ 131 -33.39392 1.00000 -33.39392 1.00000
+ 132 -33.39376 1.00000 -33.39376 1.00000
+ 133 -33.39069 1.00000 -33.39069 1.00000
+ 134 -33.38937 1.00000 -33.38937 1.00000
+ 135 -33.38717 1.00000 -33.38717 1.00000
+ 136 -33.38654 1.00000 -33.38654 1.00000
+ 137 -33.38286 1.00000 -33.38286 1.00000
+ 138 -33.38239 1.00000 -33.38239 1.00000
+ 139 -33.38069 1.00000 -33.38069 1.00000
+ 140 -33.37552 1.00000 -33.37552 1.00000
+ 141 -33.36984 1.00000 -33.36984 1.00000
+ 142 -33.28805 1.00000 -33.28805 1.00000
+ 143 -33.28670 1.00000 -33.28670 1.00000
+ 144 -33.28628 1.00000 -33.28628 1.00000
+ 145 -33.28546 1.00000 -33.28546 1.00000
+ 146 -33.28181 1.00000 -33.28181 1.00000
+ 147 -33.28055 1.00000 -33.28055 1.00000
+ 148 -33.27911 1.00000 -33.27911 1.00000
+ 149 -33.27900 1.00000 -33.27900 1.00000
+ 150 -33.27572 1.00000 -33.27572 1.00000
+ 151 -33.27550 1.00000 -33.27550 1.00000
+ 152 -33.27543 1.00000 -33.27543 1.00000
+ 153 -33.27508 1.00000 -33.27508 1.00000
+ 154 -33.21596 1.00000 -33.21596 1.00000
+ 155 -33.21555 1.00000 -33.21555 1.00000
+ 156 -33.21529 1.00000 -33.21529 1.00000
+ 157 -33.21501 1.00000 -33.21501 1.00000
+ 158 -33.20979 1.00000 -33.20979 1.00000
+ 159 -33.20972 1.00000 -33.20972 1.00000
+ 160 -33.20857 1.00000 -33.20857 1.00000
+ 161 -33.20817 1.00000 -33.20817 1.00000
+ 162 -33.20777 1.00000 -33.20777 1.00000
+ 163 -33.20751 1.00000 -33.20751 1.00000
+ 164 -33.20243 1.00000 -33.20243 1.00000
+ 165 -33.20226 1.00000 -33.20226 1.00000
+ 166 -33.19311 1.00000 -33.19311 1.00000
+ 167 -33.19284 1.00000 -33.19284 1.00000
+ 168 -33.19279 1.00000 -33.19279 1.00000
+ 169 -33.19234 1.00000 -33.19234 1.00000
+ 170 -33.18747 1.00000 -33.18747 1.00000
+ 171 -33.18705 1.00000 -33.18705 1.00000
+ 172 -33.15861 1.00000 -33.15861 1.00000
+ 173 -33.15817 1.00000 -33.15817 1.00000
+ 174 -33.15511 1.00000 -33.15511 1.00000
+ 175 -33.15492 1.00000 -33.15492 1.00000
+ 176 -33.13636 1.00000 -33.13636 1.00000
+ 177 -33.13575 1.00000 -33.13575 1.00000
+ 178 -33.09013 1.00000 -33.09013 1.00000
+ 179 -33.08842 1.00000 -33.08842 1.00000
+ 180 -33.08670 1.00000 -33.08670 1.00000
+ 181 -33.08666 1.00000 -33.08666 1.00000
+ 182 -33.07587 1.00000 -33.07587 1.00000
+ 183 -33.07580 1.00000 -33.07580 1.00000
+ 184 -33.07365 1.00000 -33.07365 1.00000
+ 185 -33.07349 1.00000 -33.07349 1.00000
+ 186 -33.07288 1.00000 -33.07288 1.00000
+ 187 -33.07253 1.00000 -33.07253 1.00000
+ 188 -33.07152 1.00000 -33.07152 1.00000
+ 189 -33.07052 1.00000 -33.07052 1.00000
+ 190 -33.06560 1.00000 -33.06560 1.00000
+ 191 -33.06466 1.00000 -33.06466 1.00000
+ 192 -33.06347 1.00000 -33.06347 1.00000
+ 193 -33.06270 1.00000 -33.06270 1.00000
+ 194 -33.05710 1.00000 -33.05710 1.00000
+ 195 -33.05703 1.00000 -33.05703 1.00000
+ 196 -14.36010 1.00000 -14.36010 1.00000
+ 197 -13.95407 1.00000 -13.95407 1.00000
+ 198 -13.90878 1.00000 -13.90878 1.00000
+ 199 -13.88100 1.00000 -13.88100 1.00000
+ 200 -13.87372 1.00000 -13.87372 1.00000
+ 201 -13.83989 1.00000 -13.83989 1.00000
+ 202 -13.81478 1.00000 -13.81478 1.00000
+ 203 -13.80290 1.00000 -13.80290 1.00000
+ 204 -13.74761 1.00000 -13.74761 1.00000
+ 205 -13.73913 1.00000 -13.73913 1.00000
+ 206 -13.70248 1.00000 -13.70248 1.00000
+ 207 -13.70199 1.00000 -13.70199 1.00000
+ 208 -13.64402 1.00000 -13.64402 1.00000
+ 209 -13.58369 1.00000 -13.58369 1.00000
+ 210 -13.55718 1.00000 -13.55718 1.00000
+ 211 -13.54597 1.00000 -13.54597 1.00000
+ 212 -13.50161 1.00000 -13.50161 1.00000
+ 213 -13.44676 1.00000 -13.44676 1.00000
+ 214 -13.38322 1.00000 -13.38322 1.00000
+ 215 -13.36784 1.00000 -13.36784 1.00000
+ 216 -13.34874 1.00000 -13.34874 1.00000
+ 217 -13.33945 1.00000 -13.33945 1.00000
+ 218 -13.32767 1.00000 -13.32767 1.00000
+ 219 -13.31854 1.00000 -13.31854 1.00000
+ 220 -13.30923 1.00000 -13.30923 1.00000
+ 221 -13.30629 1.00000 -13.30629 1.00000
+ 222 -13.30507 1.00000 -13.30507 1.00000
+ 223 -13.28723 1.00000 -13.28723 1.00000
+ 224 -13.25517 1.00000 -13.25517 1.00000
+ 225 -13.24974 1.00000 -13.24974 1.00000
+ 226 -13.18245 1.00000 -13.18245 1.00000
+ 227 -13.18228 1.00000 -13.18228 1.00000
+ 228 -13.16721 1.00000 -13.16721 1.00000
+ 229 -13.14443 1.00000 -13.14443 1.00000
+ 230 -13.13644 1.00000 -13.13644 1.00000
+ 231 -13.13387 1.00000 -13.13387 1.00000
+ 232 -13.10189 1.00000 -13.10189 1.00000
+ 233 -13.09392 1.00000 -13.09392 1.00000
+ 234 -13.07600 1.00000 -13.07600 1.00000
+ 235 -13.06801 1.00000 -13.06801 1.00000
+ 236 -13.05897 1.00000 -13.05897 1.00000
+ 237 -13.05401 1.00000 -13.05401 1.00000
+ 238 -13.04846 1.00000 -13.04846 1.00000
+ 239 -12.98445 1.00000 -12.98445 1.00000
+ 240 -12.93614 1.00000 -12.93614 1.00000
+ 241 -12.92508 1.00000 -12.92508 1.00000
+ 242 -12.86513 1.00000 -12.86513 1.00000
+ 243 0.47681 1.00000 0.47681 1.00000
+ 244 0.49876 1.00000 0.49876 1.00000
+ 245 0.50487 1.00000 0.50487 1.00000
+ 246 0.61489 1.00000 0.61489 1.00000
+ 247 0.63271 1.00000 0.63271 1.00000
+ 248 1.00420 1.00000 1.00420 1.00000
+ 249 1.00943 1.00000 1.00943 1.00000
+ 250 1.01308 1.00000 1.01308 1.00000
+ 251 1.25125 1.00000 1.25125 1.00000
+ 252 1.26164 1.00000 1.26164 1.00000
+ 253 1.40584 1.00000 1.40584 1.00000
+ 254 1.41666 1.00000 1.41666 1.00000
+ 255 1.42800 1.00000 1.42800 1.00000
+ 256 1.52617 1.00000 1.52617 1.00000
+ 257 1.53333 1.00000 1.53333 1.00000
+ 258 1.56378 1.00000 1.56378 1.00000
+ 259 1.58240 1.00000 1.58240 1.00000
+ 260 1.62237 1.00000 1.62237 1.00000
+ 261 1.64588 1.00000 1.64588 1.00000
+ 262 1.64610 1.00000 1.64610 1.00000
+ 263 1.64836 1.00000 1.64836 1.00000
+ 264 1.69335 1.00000 1.69335 1.00000
+ 265 1.70133 1.00000 1.70133 1.00000
+ 266 1.70675 1.00000 1.70675 1.00000
+ 267 1.74959 1.00000 1.74959 1.00000
+ 268 1.76607 1.00000 1.76607 1.00000
+ 269 1.78853 1.00000 1.78853 1.00000
+ 270 1.79278 1.00000 1.79278 1.00000
+ 271 1.83874 1.00000 1.83874 1.00000
+ 272 1.85355 1.00000 1.85355 1.00000
+ 273 1.90543 1.00000 1.90543 1.00000
+ 274 1.92147 1.00000 1.92147 1.00000
+ 275 1.93505 1.00000 1.93505 1.00000
+ 276 2.03598 1.00000 2.03598 1.00000
+ 277 2.11160 1.00000 2.11160 1.00000
+ 278 2.11304 1.00000 2.11304 1.00000
+ 279 2.17468 1.00000 2.17468 1.00000
+ 280 2.21559 1.00000 2.21559 1.00000
+ 281 2.26489 1.00000 2.26489 1.00000
+ 282 2.27250 1.00000 2.27250 1.00000
+ 283 2.30796 1.00000 2.30796 1.00000
+ 284 2.40722 1.00000 2.40722 1.00000
+ 285 2.45831 1.00000 2.45831 1.00000
+ 286 2.50432 1.00000 2.50432 1.00000
+ 287 2.50550 1.00000 2.50550 1.00000
+ 288 2.55685 1.00000 2.55685 1.00000
+ 289 2.57594 1.00000 2.57594 1.00000
+ 290 2.58774 1.00000 2.58774 1.00000
+ 291 2.66834 1.00000 2.66834 1.00000
+ 292 2.67821 1.00000 2.67821 1.00000
+ 293 2.74036 1.00000 2.74036 1.00000
+ 294 2.77509 1.00000 2.77509 1.00000
+ 295 2.81331 1.00000 2.81331 1.00000
+ 296 2.89139 1.00000 2.89139 1.00000
+ 297 2.89687 1.00000 2.89687 1.00000
+ 298 2.93914 1.00000 2.93914 1.00000
+ 299 3.01247 1.00000 3.01247 1.00000
+ 300 3.05534 1.00000 3.05534 1.00000
+ 301 3.06627 1.00000 3.06627 1.00000
+ 302 3.17981 1.00000 3.17981 1.00000
+ 303 3.25100 1.00000 3.25100 1.00000
+ 304 3.29780 1.00000 3.29780 1.00000
+ 305 3.40952 1.00000 3.40952 1.00000
+ 306 3.42416 1.00000 3.42416 1.00000
+ 307 3.45949 1.00000 3.45949 1.00000
+ 308 3.47054 1.00000 3.47054 1.00000
+ 309 3.47932 1.00000 3.47932 1.00000
+ 310 3.60488 1.00000 3.60488 1.00000
+ 311 3.62325 1.00000 3.62325 1.00000
+ 312 3.64254 1.00000 3.64254 1.00000
+ 313 3.78598 1.00000 3.78598 1.00000
+ 314 3.98908 1.00000 3.98908 1.00000
+ 315 4.01560 1.00000 4.01560 1.00000
+ 316 4.04493 1.00000 4.04493 1.00000
+ 317 4.08388 1.00000 4.08388 1.00000
+ 318 4.10955 1.00000 4.10955 1.00000
+ 319 4.12390 1.00000 4.12390 1.00000
+ 320 4.13639 1.00000 4.13639 1.00000
+ 321 4.15286 1.00000 4.15286 1.00000
+ 322 4.16529 1.00000 4.16529 1.00000
+ 323 4.17176 1.00000 4.17176 1.00000
+ 324 4.20282 1.00000 4.20282 1.00000
+ 325 4.22624 1.00000 4.22624 1.00000
+ 326 4.25939 1.00000 4.25939 1.00000
+ 327 4.27087 1.00000 4.27087 1.00000
+ 328 4.32169 1.00000 4.32169 1.00000
+ 329 4.38680 1.00000 4.38680 1.00000
+ 330 4.38707 1.00000 4.38707 1.00000
+ 331 4.38912 1.00000 4.38912 1.00000
+ 332 4.39539 1.00000 4.39539 1.00000
+ 333 4.41001 1.00000 4.41001 1.00000
+ 334 4.42195 1.00000 4.42195 1.00000
+ 335 4.42673 1.00000 4.42673 1.00000
+ 336 4.46364 1.00000 4.46364 1.00000
+ 337 4.46383 1.00000 4.46383 1.00000
+ 338 4.48110 1.00000 4.48110 1.00000
+ 339 4.50606 1.00000 4.50606 1.00000
+ 340 4.50916 1.00000 4.50916 1.00000
+ 341 4.55305 1.00000 4.55305 1.00000
+ 342 4.55984 1.00000 4.55984 1.00000
+ 343 4.56868 1.00000 4.56868 1.00000
+ 344 4.58591 1.00000 4.58591 1.00000
+ 345 4.58989 1.00000 4.58989 1.00000
+ 346 4.60299 1.00000 4.60299 1.00000
+ 347 4.60807 1.00000 4.60807 1.00000
+ 348 4.61576 1.00000 4.61576 1.00000
+ 349 4.63211 1.00000 4.63211 1.00000
+ 350 4.67567 1.00000 4.67567 1.00000
+ 351 4.69033 1.00000 4.69033 1.00000
+ 352 4.71362 1.00000 4.71362 1.00000
+ 353 4.72552 1.00000 4.72552 1.00000
+ 354 4.74087 1.00000 4.74087 1.00000
+ 355 4.78748 1.00000 4.78748 1.00000
+ 356 4.80131 1.00000 4.80131 1.00000
+ 357 4.80904 1.00000 4.80904 1.00000
+ 358 4.81353 1.00000 4.81353 1.00000
+ 359 4.83426 1.00000 4.83426 1.00000
+ 360 4.85843 1.00000 4.85843 1.00000
+ 361 4.87563 1.00000 4.87563 1.00000
+ 362 4.89980 1.00000 4.89980 1.00000
+ 363 4.97819 1.00000 4.97819 1.00000
+ 364 4.98260 1.00000 4.98260 1.00000
+ 365 4.99480 1.00000 4.99480 1.00000
+ 366 5.00477 1.00000 5.00477 1.00000
+ 367 5.01360 1.00000 5.01360 1.00000
+ 368 5.04086 1.00000 5.04086 1.00000
+ 369 5.06373 1.00000 5.06373 1.00000
+ 370 5.11559 1.00000 5.11559 1.00000
+ 371 5.13193 1.00000 5.13193 1.00000
+ 372 5.14136 1.00000 5.14136 1.00000
+ 373 5.22989 0.99999 5.22989 0.99999
+ 374 5.25451 0.99999 5.25451 0.99999
+ 375 5.26443 0.99999 5.26443 0.99999
+ 376 5.27415 0.99999 5.27415 0.99999
+ 377 5.32136 0.99998 5.32136 0.99998
+ 378 5.32358 0.99998 5.32358 0.99998
+ 379 5.36769 0.99998 5.36769 0.99998
+ 380 5.45326 0.99994 5.45326 0.99994
+ 381 5.48986 0.99992 5.48986 0.99992
+ 382 5.51970 0.99989 5.51970 0.99989
+ 383 5.53719 0.99987 5.53719 0.99987
+ 384 7.19432 0.00048 7.19432 0.00048
+ 385 9.51348 0.00000 9.51348 0.00000
+ 386 10.80428 0.00000 10.80428 0.00000
+ 387 10.92648 0.00000 10.92648 0.00000
+ 388 10.99284 0.00000 10.99284 0.00000
+ 389 11.69428 0.00000 11.69428 0.00000
+ 390 12.10546 0.00000 12.10546 0.00000
+ 391 12.20778 0.00000 12.20778 0.00000
+ 392 12.37831 0.00000 12.37831 0.00000
+ 393 12.44079 0.00000 12.44079 0.00000
+ 394 12.50786 0.00000 12.50786 0.00000
+ 395 12.56954 0.00000 12.56954 0.00000
+ 396 12.59178 0.00000 12.59178 0.00000
+ 397 12.62497 0.00000 12.62497 0.00000
+ 398 12.83668 0.00000 12.83668 0.00000
+ 399 12.85452 0.00000 12.85452 0.00000
+ 400 13.02833 0.00000 13.02833 0.00000
+ 401 13.21655 0.00000 13.21655 0.00000
+ 402 13.24305 0.00000 13.24305 0.00000
+ 403 13.52125 0.00000 13.52125 0.00000
+ 404 13.61140 0.00000 13.61140 0.00000
+ 405 13.76617 0.00000 13.76617 0.00000
+ 406 13.83628 0.00000 13.83628 0.00000
+ 407 13.85156 0.00000 13.85156 0.00000
+ 408 14.00947 0.00000 14.00947 0.00000
+ 409 14.02034 0.00000 14.02034 0.00000
+ 410 14.02923 0.00000 14.02923 0.00000
+ 411 14.11987 0.00000 14.11987 0.00000
+ 412 14.21866 0.00000 14.21866 0.00000
+ 413 14.42234 0.00000 14.42234 0.00000
+ 414 14.42879 0.00000 14.42879 0.00000
+ 415 14.44909 0.00000 14.44909 0.00000
+ 416 14.63338 0.00000 14.63338 0.00000
+ 417 14.64963 0.00000 14.64963 0.00000
+ 418 14.84366 0.00000 14.84366 0.00000
+ 419 14.84721 0.00000 14.84721 0.00000
+ 420 14.96037 0.00000 14.96037 0.00000
+ 421 15.00442 0.00000 15.00442 0.00000
+ 422 15.02335 0.00000 15.02335 0.00000
+ 423 15.09608 0.00000 15.09608 0.00000
+ 424 15.17863 0.00000 15.17863 0.00000
+ 425 15.23037 0.00000 15.23037 0.00000
+ 426 15.33881 0.00000 15.33881 0.00000
+ 427 15.43152 0.00000 15.43152 0.00000
+ 428 15.44867 0.00000 15.44867 0.00000
+ 429 15.47198 0.00000 15.47198 0.00000
+ 430 15.50686 0.00000 15.50686 0.00000
+ 431 15.56212 0.00000 15.56212 0.00000
+ 432 15.64470 0.00000 15.64470 0.00000
+ 433 15.75679 0.00000 15.75679 0.00000
+ 434 15.88921 0.00000 15.88921 0.00000
+ 435 15.90115 0.00000 15.90115 0.00000
+ 436 15.98274 0.00000 15.98274 0.00000
+ 437 16.03161 0.00000 16.03161 0.00000
+ 438 16.21643 0.00000 16.21643 0.00000
+ 439 16.25568 0.00000 16.25568 0.00000
+ 440 16.30658 0.00000 16.30658 0.00000
+ 441 16.34017 0.00000 16.34017 0.00000
+ 442 16.34787 0.00000 16.34787 0.00000
+ 443 16.38044 0.00000 16.38044 0.00000
+ 444 16.41840 0.00000 16.41840 0.00000
+ 445 16.42705 0.00000 16.42705 0.00000
+ 446 16.50255 0.00000 16.50255 0.00000
+ 447 16.54012 0.00000 16.54012 0.00000
+ 448 16.56731 0.00000 16.56731 0.00000
+ 449 16.59119 0.00000 16.59119 0.00000
+ 450 16.70003 0.00000 16.70003 0.00000
+ 451 16.70256 0.00000 16.70256 0.00000
+ 452 16.72658 0.00000 16.72658 0.00000
+ 453 16.82975 0.00000 16.82975 0.00000
+ 454 16.87087 0.00000 16.87087 0.00000
+ 455 16.96140 0.00000 16.96140 0.00000
+ 456 17.04628 0.00000 17.04628 0.00000
+ 457 17.06724 0.00000 17.06724 0.00000
+ 458 17.14284 0.00000 17.14284 0.00000
+ 459 17.15882 0.00000 17.15882 0.00000
+ 460 17.18937 0.00000 17.18937 0.00000
+ 461 17.22119 0.00000 17.22119 0.00000
+ 462 17.30017 0.00000 17.30017 0.00000
+ 463 17.33352 0.00000 17.33352 0.00000
+ 464 17.37576 0.00000 17.37576 0.00000
+
+Fermi level: 6.43056
+
+Gap: 1.657 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01556 -0.00281 -0.02592
+ 1 Mg 0.00743 -0.00757 -0.00797
+ 2 Mg 0.01392 -0.02147 -0.01469
+ 3 Mg -0.00922 0.02010 -0.02529
+ 4 Mg -0.00743 0.00757 0.00797
+ 5 Mg 0.02623 0.00427 -0.02001
+ 6 Mg -0.01556 0.00281 0.02592
+ 7 Mg 0.01085 0.00131 0.01268
+ 8 Mg 0.03077 0.00536 -0.01146
+ 9 Mg 0.00922 -0.02010 0.02529
+ 10 Mg -0.02418 -0.01207 0.00945
+ 11 Mg -0.01392 0.02147 0.01469
+ 12 Mg -0.00371 -0.00339 0.01015
+ 13 Mg -0.02298 0.00409 0.01658
+ 14 Mg 0.01581 -0.01236 0.02486
+ 15 Mg 0.00019 -0.00461 -0.00201
+ 16 Mg -0.00475 -0.00028 -0.01605
+ 17 Mg 0.02853 0.01026 0.00158
+ 18 Mg 0.00500 0.01386 0.01330
+ 19 Mg 0.00059 0.00474 0.00158
+ 20 Mg 0.01302 -0.00120 0.02322
+ 21 Mg 0.01434 0.00304 0.00387
+ 22 Mg -0.01112 0.00088 -0.00196
+ 23 Mg 0.01368 0.02614 -0.00055
+ 24 Mg -0.00341 0.00218 -0.00550
+ 25 Mg 0.00474 0.00019 -0.01440
+ 26 Mg 0.00840 0.01024 -0.00077
+ 27 Mg -0.00059 -0.00474 -0.00158
+ 28 Mg -0.00500 -0.01386 -0.01330
+ 29 Mg 0.00475 0.00028 0.01605
+ 30 Mg -0.00019 0.00461 0.00201
+ 31 Mg -0.01581 0.01236 -0.02486
+ 32 Mg 0.02143 -0.01804 0.01855
+ 33 Mg -0.00474 -0.00019 0.01440
+ 34 Mg 0.00341 -0.00218 0.00550
+ 35 Mg 0.01112 -0.00088 0.00196
+ 36 Mg -0.01434 -0.00304 -0.00387
+ 37 Mg -0.01302 0.00120 -0.02322
+ 38 Mg -0.03077 -0.00536 0.01146
+ 39 Mg -0.01085 -0.00131 -0.01268
+ 40 Mg -0.00840 -0.01024 0.00077
+ 41 Mg -0.02623 -0.00427 0.02001
+ 42 Mg 0.02298 -0.00409 -0.01658
+ 43 Mg 0.00371 0.00339 -0.01015
+ 44 Mg -0.02143 0.01804 -0.01855
+ 45 Mg 0.02418 0.01207 -0.00945
+ 46 Mg -0.02853 -0.01026 -0.00158
+ 47 Mg -0.01368 -0.02614 0.00055
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.00892 -0.00042 0.01120
+ 50 O -0.03043 0.01383 0.00919
+ 51 O 0.00497 -0.00590 0.01717
+ 52 O -0.00071 -0.00257 0.00352
+ 53 O 0.00405 0.00068 -0.00223
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O 0.01258 -0.00374 0.00511
+ 56 O 0.00071 0.00257 -0.00352
+ 57 O -0.02378 -0.00191 0.00528
+ 58 O 0.06716 0.01135 -0.03708
+ 59 O 0.00000 0.00000 -0.00000
+ 60 O 0.00111 0.00606 -0.01267
+ 61 O 0.03043 -0.01383 -0.00919
+ 62 O -0.01674 -0.00494 0.01710
+ 63 O 0.00000 -0.00000 0.00000
+ 64 O -0.00892 0.00042 -0.01120
+ 65 O -0.02979 -0.00504 0.01645
+ 66 O -0.00111 -0.00606 0.01267
+ 67 O 0.02398 -0.03508 0.03270
+ 68 O 0.00200 0.00579 0.01185
+ 69 O -0.00497 0.00590 -0.01717
+ 70 O -0.00087 -0.00015 0.00048
+ 71 O -0.01258 0.00374 -0.00511
+ 72 O -0.00303 0.01797 0.00002
+ 73 O -0.00735 -0.00669 -0.00890
+ 74 O -0.00405 -0.00068 0.00223
+ 75 O -0.00492 0.00109 -0.01340
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.00392 0.00178 -0.00097
+ 78 O 0.00735 0.00669 0.00890
+ 79 O 0.00303 -0.01797 -0.00002
+ 80 O -0.06716 -0.01135 0.03708
+ 81 O -0.01322 0.00450 -0.01261
+ 82 O 0.00000 0.00000 0.00000
+ 83 O -0.01932 -0.02224 0.01828
+ 84 O -0.00200 -0.00579 -0.01185
+ 85 O -0.02398 0.03508 -0.03270
+ 86 O -0.00000 0.00000 0.00000
+ 87 O 0.02979 0.00504 -0.01645
+ 88 O 0.01932 0.02224 -0.01828
+ 89 O 0.01674 0.00494 -0.01710
+ 90 O -0.00000 0.00000 -0.00000
+ 91 O 0.00087 0.00015 -0.00048
+ 92 O 0.00392 -0.00178 0.00097
+ 93 O 0.02378 0.00191 -0.00528
+ 94 O 0.00492 -0.00109 0.01340
+ 95 O 0.01322 -0.00450 0.01261
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO O OMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMgO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.271870 0.130877 7.775232 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.570415 -2.167411 7.111311 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.188970 5.263231 7.783530 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406125 2.904771 7.054773 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.851690 0.133787 7.832707 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.661701 0.578025 6.326917 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.553145 -2.164500 7.168785 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.005086 -1.726779 5.725466 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.486029 -1.279120 4.265079 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.031325 5.229722 7.889245 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.616241 5.668833 6.469443 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.751519 2.871262 7.160488 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.832898 3.358677 5.664154 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.803061 3.754397 4.265578 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.474193 0.515423 6.451046 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.901737 0.957468 4.996266 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.744047 1.431121 3.542379 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.208547 -1.715655 5.702864 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.582122 -1.335284 4.268466 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006219 -0.806098 2.811593 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.566929 5.675108 6.387432 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.155858 6.242930 5.326811 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.536508 6.530423 3.549340 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325690 3.306376 5.739410 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.887776 3.469403 4.481842 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.187351 3.988660 2.768116 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.026331 1.008461 4.976033 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443670 1.387133 3.592986 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.855329 1.916319 2.136113 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.181497 -0.850086 2.862200 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.535713 -0.376433 1.408313 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.036743 0.065612 -0.046467 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.222601 6.117797 4.988802 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.906076 6.760492 3.636463 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.169050 7.279748 1.922737 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.255234 4.218728 2.855239 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.874583 4.506221 1.077768 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.848204 5.074044 0.017147 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.923479 1.860155 2.139500 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442536 2.307814 0.679113 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.723471 -0.427426 1.428546 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.099151 0.003010 0.077662 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.228017 6.994754 2.139001 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.551623 7.390474 0.740425 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.808476 4.631354 1.415777 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.334966 5.080319 -0.064864 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.541256 2.296690 0.701715 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705387 7.442775 0.665169 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.300641 -0.215463 4.630288 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.502145 7.774899 3.932167 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.290996 4.962338 4.561193 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.061423 2.612308 3.936863 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.780089 -0.131859 4.581766 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.756184 7.573083 3.868018 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.969654 8.136843 2.467716 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.255845 8.523493 1.127761 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.527806 4.971070 4.520132 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057737 2.767491 3.870967 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.528932 2.974252 2.472412 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.073873 3.512150 1.075151 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.863190 0.796498 1.774291 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.826887 1.153955 0.382316 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660989 7.981660 2.533612 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.957646 8.739571 0.941236 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.676150 6.390954 8.140171 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.572271 5.786813 1.843386 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.018342 6.246602 0.354262 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.474910 3.176068 2.536561 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.041487 3.581638 1.171798 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.592677 1.303032 8.242537 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.217540 0.712894 1.822813 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.698898 1.229570 0.359883 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.504431 6.366399 8.249959 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.282224 6.831461 6.701481 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.677239 7.167513 5.232781 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.246531 5.778081 1.884447 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.845379 6.195471 0.508717 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.471225 1.283917 7.993023 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.198752 1.743539 6.803847 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.676371 2.009580 5.463343 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.389437 -0.572919 6.022263 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.966225 6.850575 6.950994 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.355148 7.237001 5.329428 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.299617 4.502549 6.050317 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.066980 1.768093 6.694058 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.537120 2.225658 5.276818 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.738552 -0.648535 6.044695 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.873346 4.553681 5.895862 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:19:29 45.950964 -3.78 +0.0000
+iter: 2 19:19:34 45.950761 -4.80 -3.76 +0.0000
+iter: 3 19:19:38 45.950776c -5.83 -3.76 +0.0000
+iter: 4 19:19:43 45.950989c -5.83 -3.78 +0.0000
+iter: 5 19:19:47 45.950989c -6.40 -4.22c +0.0000
+iter: 6 19:19:52 45.951008c -6.61 -4.37c +0.0000
+iter: 7 19:19:56 45.951003c -7.42c -4.73c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (1.607004, -9.326515, 0.055312) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1308.189582
+Potential: +1818.617653
+External: +0.000000
+XC: -473.293596
+Entropy (-ST): -0.001823
+Local: +8.817439
+SIC: +0.000000
+--------------------------
+Free energy: +45.950092
+Extrapolated: +45.951003
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.27529 1.00000 -71.27529 1.00000
+ 1 -67.00578 1.00000 -67.00578 1.00000
+ 2 -67.00570 1.00000 -67.00570 1.00000
+ 3 -66.95853 1.00000 -66.95853 1.00000
+ 4 -66.95794 1.00000 -66.95794 1.00000
+ 5 -66.95784 1.00000 -66.95784 1.00000
+ 6 -66.95729 1.00000 -66.95729 1.00000
+ 7 -66.81071 1.00000 -66.81071 1.00000
+ 8 -66.80986 1.00000 -66.80986 1.00000
+ 9 -66.80971 1.00000 -66.80971 1.00000
+ 10 -66.80943 1.00000 -66.80943 1.00000
+ 11 -66.78433 1.00000 -66.78433 1.00000
+ 12 -66.78319 1.00000 -66.78319 1.00000
+ 13 -66.78235 1.00000 -66.78235 1.00000
+ 14 -66.78160 1.00000 -66.78160 1.00000
+ 15 -66.75783 1.00000 -66.75783 1.00000
+ 16 -66.75764 1.00000 -66.75764 1.00000
+ 17 -66.75710 1.00000 -66.75710 1.00000
+ 18 -66.75708 1.00000 -66.75708 1.00000
+ 19 -66.68561 1.00000 -66.68561 1.00000
+ 20 -66.68447 1.00000 -66.68447 1.00000
+ 21 -66.68418 1.00000 -66.68418 1.00000
+ 22 -66.68370 1.00000 -66.68370 1.00000
+ 23 -66.68369 1.00000 -66.68369 1.00000
+ 24 -66.68345 1.00000 -66.68345 1.00000
+ 25 -66.68228 1.00000 -66.68228 1.00000
+ 26 -66.68203 1.00000 -66.68203 1.00000
+ 27 -66.66765 1.00000 -66.66765 1.00000
+ 28 -66.66603 1.00000 -66.66603 1.00000
+ 29 -66.66593 1.00000 -66.66593 1.00000
+ 30 -66.66461 1.00000 -66.66461 1.00000
+ 31 -66.55342 1.00000 -66.55342 1.00000
+ 32 -66.55304 1.00000 -66.55304 1.00000
+ 33 -66.55252 1.00000 -66.55252 1.00000
+ 34 -66.55250 1.00000 -66.55250 1.00000
+ 35 -66.46570 1.00000 -66.46570 1.00000
+ 36 -66.46521 1.00000 -66.46521 1.00000
+ 37 -66.46487 1.00000 -66.46487 1.00000
+ 38 -66.46477 1.00000 -66.46477 1.00000
+ 39 -66.45676 1.00000 -66.45676 1.00000
+ 40 -66.45654 1.00000 -66.45654 1.00000
+ 41 -66.40472 1.00000 -66.40472 1.00000
+ 42 -66.40444 1.00000 -66.40444 1.00000
+ 43 -66.33433 1.00000 -66.33433 1.00000
+ 44 -66.33431 1.00000 -66.33431 1.00000
+ 45 -66.33225 1.00000 -66.33225 1.00000
+ 46 -66.33164 1.00000 -66.33164 1.00000
+ 47 -66.32967 1.00000 -66.32967 1.00000
+ 48 -66.32954 1.00000 -66.32954 1.00000
+ 49 -38.00724 1.00000 -38.00724 1.00000
+ 50 -38.00018 1.00000 -38.00018 1.00000
+ 51 -37.99330 1.00000 -37.99330 1.00000
+ 52 -33.82091 1.00000 -33.82091 1.00000
+ 53 -33.81943 1.00000 -33.81943 1.00000
+ 54 -33.77341 1.00000 -33.77341 1.00000
+ 55 -33.77124 1.00000 -33.77124 1.00000
+ 56 -33.77041 1.00000 -33.77041 1.00000
+ 57 -33.77038 1.00000 -33.77038 1.00000
+ 58 -33.71630 1.00000 -33.71630 1.00000
+ 59 -33.71611 1.00000 -33.71611 1.00000
+ 60 -33.71365 1.00000 -33.71365 1.00000
+ 61 -33.71279 1.00000 -33.71279 1.00000
+ 62 -33.67256 1.00000 -33.67256 1.00000
+ 63 -33.67084 1.00000 -33.67084 1.00000
+ 64 -33.67034 1.00000 -33.67034 1.00000
+ 65 -33.67008 1.00000 -33.67008 1.00000
+ 66 -33.66958 1.00000 -33.66958 1.00000
+ 67 -33.66794 1.00000 -33.66794 1.00000
+ 68 -33.66704 1.00000 -33.66704 1.00000
+ 69 -33.66349 1.00000 -33.66349 1.00000
+ 70 -33.57897 1.00000 -33.57897 1.00000
+ 71 -33.57508 1.00000 -33.57508 1.00000
+ 72 -33.57394 1.00000 -33.57394 1.00000
+ 73 -33.57033 1.00000 -33.57033 1.00000
+ 74 -33.56592 1.00000 -33.56592 1.00000
+ 75 -33.55795 1.00000 -33.55795 1.00000
+ 76 -33.54845 1.00000 -33.54845 1.00000
+ 77 -33.54427 1.00000 -33.54427 1.00000
+ 78 -33.54306 1.00000 -33.54306 1.00000
+ 79 -33.54255 1.00000 -33.54255 1.00000
+ 80 -33.53850 1.00000 -33.53850 1.00000
+ 81 -33.53840 1.00000 -33.53840 1.00000
+ 82 -33.53801 1.00000 -33.53801 1.00000
+ 83 -33.53614 1.00000 -33.53614 1.00000
+ 84 -33.53572 1.00000 -33.53572 1.00000
+ 85 -33.53222 1.00000 -33.53222 1.00000
+ 86 -33.52583 1.00000 -33.52583 1.00000
+ 87 -33.52174 1.00000 -33.52174 1.00000
+ 88 -33.52109 1.00000 -33.52109 1.00000
+ 89 -33.51697 1.00000 -33.51697 1.00000
+ 90 -33.51372 1.00000 -33.51372 1.00000
+ 91 -33.50961 1.00000 -33.50961 1.00000
+ 92 -33.50625 1.00000 -33.50625 1.00000
+ 93 -33.50575 1.00000 -33.50575 1.00000
+ 94 -33.50225 1.00000 -33.50225 1.00000
+ 95 -33.49760 1.00000 -33.49760 1.00000
+ 96 -33.49244 1.00000 -33.49244 1.00000
+ 97 -33.48602 1.00000 -33.48602 1.00000
+ 98 -33.48529 1.00000 -33.48529 1.00000
+ 99 -33.48404 1.00000 -33.48404 1.00000
+ 100 -33.48401 1.00000 -33.48401 1.00000
+ 101 -33.48393 1.00000 -33.48393 1.00000
+ 102 -33.47468 1.00000 -33.47468 1.00000
+ 103 -33.47352 1.00000 -33.47352 1.00000
+ 104 -33.47269 1.00000 -33.47269 1.00000
+ 105 -33.47216 1.00000 -33.47216 1.00000
+ 106 -33.46728 1.00000 -33.46728 1.00000
+ 107 -33.46448 1.00000 -33.46448 1.00000
+ 108 -33.45487 1.00000 -33.45487 1.00000
+ 109 -33.45205 1.00000 -33.45205 1.00000
+ 110 -33.45190 1.00000 -33.45190 1.00000
+ 111 -33.45103 1.00000 -33.45103 1.00000
+ 112 -33.43759 1.00000 -33.43759 1.00000
+ 113 -33.43737 1.00000 -33.43737 1.00000
+ 114 -33.43604 1.00000 -33.43604 1.00000
+ 115 -33.43426 1.00000 -33.43426 1.00000
+ 116 -33.43402 1.00000 -33.43402 1.00000
+ 117 -33.43206 1.00000 -33.43206 1.00000
+ 118 -33.43034 1.00000 -33.43034 1.00000
+ 119 -33.42846 1.00000 -33.42846 1.00000
+ 120 -33.42474 1.00000 -33.42474 1.00000
+ 121 -33.42361 1.00000 -33.42361 1.00000
+ 122 -33.41946 1.00000 -33.41946 1.00000
+ 123 -33.41659 1.00000 -33.41659 1.00000
+ 124 -33.41020 1.00000 -33.41020 1.00000
+ 125 -33.40703 1.00000 -33.40703 1.00000
+ 126 -33.40664 1.00000 -33.40664 1.00000
+ 127 -33.40208 1.00000 -33.40208 1.00000
+ 128 -33.40206 1.00000 -33.40206 1.00000
+ 129 -33.40028 1.00000 -33.40028 1.00000
+ 130 -33.39977 1.00000 -33.39977 1.00000
+ 131 -33.39963 1.00000 -33.39963 1.00000
+ 132 -33.39551 1.00000 -33.39551 1.00000
+ 133 -33.39157 1.00000 -33.39157 1.00000
+ 134 -33.39036 1.00000 -33.39036 1.00000
+ 135 -33.38993 1.00000 -33.38993 1.00000
+ 136 -33.38793 1.00000 -33.38793 1.00000
+ 137 -33.38677 1.00000 -33.38677 1.00000
+ 138 -33.38421 1.00000 -33.38421 1.00000
+ 139 -33.38344 1.00000 -33.38344 1.00000
+ 140 -33.37114 1.00000 -33.37114 1.00000
+ 141 -33.36539 1.00000 -33.36539 1.00000
+ 142 -33.29482 1.00000 -33.29482 1.00000
+ 143 -33.29349 1.00000 -33.29349 1.00000
+ 144 -33.29303 1.00000 -33.29303 1.00000
+ 145 -33.29229 1.00000 -33.29229 1.00000
+ 146 -33.28889 1.00000 -33.28889 1.00000
+ 147 -33.28768 1.00000 -33.28768 1.00000
+ 148 -33.28618 1.00000 -33.28618 1.00000
+ 149 -33.28604 1.00000 -33.28604 1.00000
+ 150 -33.28165 1.00000 -33.28165 1.00000
+ 151 -33.28144 1.00000 -33.28144 1.00000
+ 152 -33.28139 1.00000 -33.28139 1.00000
+ 153 -33.28099 1.00000 -33.28099 1.00000
+ 154 -33.21289 1.00000 -33.21289 1.00000
+ 155 -33.21254 1.00000 -33.21254 1.00000
+ 156 -33.21225 1.00000 -33.21225 1.00000
+ 157 -33.21198 1.00000 -33.21198 1.00000
+ 158 -33.20525 1.00000 -33.20525 1.00000
+ 159 -33.20486 1.00000 -33.20486 1.00000
+ 160 -33.20463 1.00000 -33.20463 1.00000
+ 161 -33.20448 1.00000 -33.20448 1.00000
+ 162 -33.20392 1.00000 -33.20392 1.00000
+ 163 -33.20340 1.00000 -33.20340 1.00000
+ 164 -33.19676 1.00000 -33.19676 1.00000
+ 165 -33.19657 1.00000 -33.19657 1.00000
+ 166 -33.19027 1.00000 -33.19027 1.00000
+ 167 -33.19001 1.00000 -33.19001 1.00000
+ 168 -33.18996 1.00000 -33.18996 1.00000
+ 169 -33.18951 1.00000 -33.18951 1.00000
+ 170 -33.18221 1.00000 -33.18221 1.00000
+ 171 -33.18179 1.00000 -33.18179 1.00000
+ 172 -33.15092 1.00000 -33.15092 1.00000
+ 173 -33.15051 1.00000 -33.15051 1.00000
+ 174 -33.14795 1.00000 -33.14795 1.00000
+ 175 -33.14776 1.00000 -33.14776 1.00000
+ 176 -33.12891 1.00000 -33.12891 1.00000
+ 177 -33.12829 1.00000 -33.12829 1.00000
+ 178 -33.08748 1.00000 -33.08748 1.00000
+ 179 -33.08590 1.00000 -33.08590 1.00000
+ 180 -33.07979 1.00000 -33.07979 1.00000
+ 181 -33.07974 1.00000 -33.07974 1.00000
+ 182 -33.07155 1.00000 -33.07155 1.00000
+ 183 -33.07132 1.00000 -33.07132 1.00000
+ 184 -33.07085 1.00000 -33.07085 1.00000
+ 185 -33.07035 1.00000 -33.07035 1.00000
+ 186 -33.06930 1.00000 -33.06930 1.00000
+ 187 -33.06907 1.00000 -33.06907 1.00000
+ 188 -33.06462 1.00000 -33.06462 1.00000
+ 189 -33.06351 1.00000 -33.06351 1.00000
+ 190 -33.06296 1.00000 -33.06296 1.00000
+ 191 -33.06198 1.00000 -33.06198 1.00000
+ 192 -33.06080 1.00000 -33.06080 1.00000
+ 193 -33.06006 1.00000 -33.06006 1.00000
+ 194 -33.05434 1.00000 -33.05434 1.00000
+ 195 -33.05428 1.00000 -33.05428 1.00000
+ 196 -14.35908 1.00000 -14.35908 1.00000
+ 197 -13.95272 1.00000 -13.95272 1.00000
+ 198 -13.90709 1.00000 -13.90709 1.00000
+ 199 -13.87851 1.00000 -13.87851 1.00000
+ 200 -13.87295 1.00000 -13.87295 1.00000
+ 201 -13.83906 1.00000 -13.83906 1.00000
+ 202 -13.81376 1.00000 -13.81376 1.00000
+ 203 -13.80428 1.00000 -13.80428 1.00000
+ 204 -13.74715 1.00000 -13.74715 1.00000
+ 205 -13.73588 1.00000 -13.73588 1.00000
+ 206 -13.70469 1.00000 -13.70469 1.00000
+ 207 -13.70459 1.00000 -13.70459 1.00000
+ 208 -13.64301 1.00000 -13.64301 1.00000
+ 209 -13.58141 1.00000 -13.58141 1.00000
+ 210 -13.55805 1.00000 -13.55805 1.00000
+ 211 -13.54615 1.00000 -13.54615 1.00000
+ 212 -13.50298 1.00000 -13.50298 1.00000
+ 213 -13.44687 1.00000 -13.44687 1.00000
+ 214 -13.38366 1.00000 -13.38366 1.00000
+ 215 -13.36641 1.00000 -13.36641 1.00000
+ 216 -13.34720 1.00000 -13.34720 1.00000
+ 217 -13.33825 1.00000 -13.33825 1.00000
+ 218 -13.32749 1.00000 -13.32749 1.00000
+ 219 -13.31840 1.00000 -13.31840 1.00000
+ 220 -13.30746 1.00000 -13.30746 1.00000
+ 221 -13.30668 1.00000 -13.30668 1.00000
+ 222 -13.30151 1.00000 -13.30151 1.00000
+ 223 -13.28498 1.00000 -13.28498 1.00000
+ 224 -13.25611 1.00000 -13.25611 1.00000
+ 225 -13.24614 1.00000 -13.24614 1.00000
+ 226 -13.18436 1.00000 -13.18436 1.00000
+ 227 -13.18307 1.00000 -13.18307 1.00000
+ 228 -13.16657 1.00000 -13.16657 1.00000
+ 229 -13.14445 1.00000 -13.14445 1.00000
+ 230 -13.13667 1.00000 -13.13667 1.00000
+ 231 -13.13569 1.00000 -13.13569 1.00000
+ 232 -13.10357 1.00000 -13.10357 1.00000
+ 233 -13.09411 1.00000 -13.09411 1.00000
+ 234 -13.07699 1.00000 -13.07699 1.00000
+ 235 -13.06963 1.00000 -13.06963 1.00000
+ 236 -13.05967 1.00000 -13.05967 1.00000
+ 237 -13.05555 1.00000 -13.05555 1.00000
+ 238 -13.04874 1.00000 -13.04874 1.00000
+ 239 -12.98678 1.00000 -12.98678 1.00000
+ 240 -12.93694 1.00000 -12.93694 1.00000
+ 241 -12.92834 1.00000 -12.92834 1.00000
+ 242 -12.86663 1.00000 -12.86663 1.00000
+ 243 0.47614 1.00000 0.47614 1.00000
+ 244 0.49844 1.00000 0.49844 1.00000
+ 245 0.50504 1.00000 0.50504 1.00000
+ 246 0.61616 1.00000 0.61616 1.00000
+ 247 0.64353 1.00000 0.64353 1.00000
+ 248 1.00399 1.00000 1.00399 1.00000
+ 249 1.00974 1.00000 1.00974 1.00000
+ 250 1.01383 1.00000 1.01383 1.00000
+ 251 1.25126 1.00000 1.25126 1.00000
+ 252 1.26326 1.00000 1.26326 1.00000
+ 253 1.40552 1.00000 1.40552 1.00000
+ 254 1.41675 1.00000 1.41675 1.00000
+ 255 1.42806 1.00000 1.42806 1.00000
+ 256 1.52595 1.00000 1.52595 1.00000
+ 257 1.53278 1.00000 1.53278 1.00000
+ 258 1.56485 1.00000 1.56485 1.00000
+ 259 1.58101 1.00000 1.58101 1.00000
+ 260 1.62315 1.00000 1.62315 1.00000
+ 261 1.64327 1.00000 1.64327 1.00000
+ 262 1.64456 1.00000 1.64456 1.00000
+ 263 1.64942 1.00000 1.64942 1.00000
+ 264 1.69285 1.00000 1.69285 1.00000
+ 265 1.70366 1.00000 1.70366 1.00000
+ 266 1.70682 1.00000 1.70682 1.00000
+ 267 1.74664 1.00000 1.74664 1.00000
+ 268 1.76507 1.00000 1.76507 1.00000
+ 269 1.78919 1.00000 1.78919 1.00000
+ 270 1.79437 1.00000 1.79437 1.00000
+ 271 1.84195 1.00000 1.84195 1.00000
+ 272 1.85441 1.00000 1.85441 1.00000
+ 273 1.90355 1.00000 1.90355 1.00000
+ 274 1.92215 1.00000 1.92215 1.00000
+ 275 1.93266 1.00000 1.93266 1.00000
+ 276 2.03536 1.00000 2.03536 1.00000
+ 277 2.11540 1.00000 2.11540 1.00000
+ 278 2.11672 1.00000 2.11672 1.00000
+ 279 2.17321 1.00000 2.17321 1.00000
+ 280 2.21634 1.00000 2.21634 1.00000
+ 281 2.26362 1.00000 2.26362 1.00000
+ 282 2.27248 1.00000 2.27248 1.00000
+ 283 2.30571 1.00000 2.30571 1.00000
+ 284 2.40910 1.00000 2.40910 1.00000
+ 285 2.45880 1.00000 2.45880 1.00000
+ 286 2.50059 1.00000 2.50059 1.00000
+ 287 2.50635 1.00000 2.50635 1.00000
+ 288 2.55717 1.00000 2.55717 1.00000
+ 289 2.57390 1.00000 2.57390 1.00000
+ 290 2.58451 1.00000 2.58451 1.00000
+ 291 2.66948 1.00000 2.66948 1.00000
+ 292 2.67784 1.00000 2.67784 1.00000
+ 293 2.74118 1.00000 2.74118 1.00000
+ 294 2.77715 1.00000 2.77715 1.00000
+ 295 2.81372 1.00000 2.81372 1.00000
+ 296 2.89170 1.00000 2.89170 1.00000
+ 297 2.89816 1.00000 2.89816 1.00000
+ 298 2.93848 1.00000 2.93848 1.00000
+ 299 3.01268 1.00000 3.01268 1.00000
+ 300 3.05461 1.00000 3.05461 1.00000
+ 301 3.06639 1.00000 3.06639 1.00000
+ 302 3.18067 1.00000 3.18067 1.00000
+ 303 3.25205 1.00000 3.25205 1.00000
+ 304 3.29760 1.00000 3.29760 1.00000
+ 305 3.41161 1.00000 3.41161 1.00000
+ 306 3.42295 1.00000 3.42295 1.00000
+ 307 3.45934 1.00000 3.45934 1.00000
+ 308 3.47109 1.00000 3.47109 1.00000
+ 309 3.48081 1.00000 3.48081 1.00000
+ 310 3.60568 1.00000 3.60568 1.00000
+ 311 3.62358 1.00000 3.62358 1.00000
+ 312 3.64036 1.00000 3.64036 1.00000
+ 313 3.78671 1.00000 3.78671 1.00000
+ 314 3.98811 1.00000 3.98811 1.00000
+ 315 4.01366 1.00000 4.01366 1.00000
+ 316 4.04261 1.00000 4.04261 1.00000
+ 317 4.08839 1.00000 4.08839 1.00000
+ 318 4.10971 1.00000 4.10971 1.00000
+ 319 4.12197 1.00000 4.12197 1.00000
+ 320 4.13639 1.00000 4.13639 1.00000
+ 321 4.15374 1.00000 4.15374 1.00000
+ 322 4.16557 1.00000 4.16557 1.00000
+ 323 4.17255 1.00000 4.17255 1.00000
+ 324 4.20397 1.00000 4.20397 1.00000
+ 325 4.22644 1.00000 4.22644 1.00000
+ 326 4.25933 1.00000 4.25933 1.00000
+ 327 4.26957 1.00000 4.26957 1.00000
+ 328 4.31895 1.00000 4.31895 1.00000
+ 329 4.38530 1.00000 4.38530 1.00000
+ 330 4.38619 1.00000 4.38619 1.00000
+ 331 4.39025 1.00000 4.39025 1.00000
+ 332 4.39252 1.00000 4.39252 1.00000
+ 333 4.41165 1.00000 4.41165 1.00000
+ 334 4.42266 1.00000 4.42266 1.00000
+ 335 4.42703 1.00000 4.42703 1.00000
+ 336 4.46411 1.00000 4.46411 1.00000
+ 337 4.46438 1.00000 4.46438 1.00000
+ 338 4.48220 1.00000 4.48220 1.00000
+ 339 4.50529 1.00000 4.50529 1.00000
+ 340 4.50887 1.00000 4.50887 1.00000
+ 341 4.54895 1.00000 4.54895 1.00000
+ 342 4.55994 1.00000 4.55994 1.00000
+ 343 4.56745 1.00000 4.56745 1.00000
+ 344 4.58651 1.00000 4.58651 1.00000
+ 345 4.59345 1.00000 4.59345 1.00000
+ 346 4.60413 1.00000 4.60413 1.00000
+ 347 4.60963 1.00000 4.60963 1.00000
+ 348 4.61413 1.00000 4.61413 1.00000
+ 349 4.63194 1.00000 4.63194 1.00000
+ 350 4.67170 1.00000 4.67170 1.00000
+ 351 4.68653 1.00000 4.68653 1.00000
+ 352 4.71197 1.00000 4.71197 1.00000
+ 353 4.72868 1.00000 4.72868 1.00000
+ 354 4.74179 1.00000 4.74179 1.00000
+ 355 4.78745 1.00000 4.78745 1.00000
+ 356 4.79942 1.00000 4.79942 1.00000
+ 357 4.80771 1.00000 4.80771 1.00000
+ 358 4.81064 1.00000 4.81064 1.00000
+ 359 4.83351 1.00000 4.83351 1.00000
+ 360 4.85952 1.00000 4.85952 1.00000
+ 361 4.87403 1.00000 4.87403 1.00000
+ 362 4.89946 1.00000 4.89946 1.00000
+ 363 4.97718 1.00000 4.97718 1.00000
+ 364 4.98387 1.00000 4.98387 1.00000
+ 365 4.99643 1.00000 4.99643 1.00000
+ 366 5.00515 1.00000 5.00515 1.00000
+ 367 5.01281 1.00000 5.01281 1.00000
+ 368 5.04328 1.00000 5.04328 1.00000
+ 369 5.06428 1.00000 5.06428 1.00000
+ 370 5.11714 1.00000 5.11714 1.00000
+ 371 5.13122 1.00000 5.13122 1.00000
+ 372 5.14023 1.00000 5.14023 1.00000
+ 373 5.23058 0.99999 5.23058 0.99999
+ 374 5.25316 0.99999 5.25316 0.99999
+ 375 5.26471 0.99999 5.26471 0.99999
+ 376 5.27544 0.99999 5.27544 0.99999
+ 377 5.32190 0.99998 5.32190 0.99998
+ 378 5.32318 0.99998 5.32318 0.99998
+ 379 5.36717 0.99998 5.36717 0.99998
+ 380 5.45135 0.99995 5.45135 0.99995
+ 381 5.48899 0.99992 5.48899 0.99992
+ 382 5.51986 0.99989 5.51986 0.99989
+ 383 5.53609 0.99987 5.53609 0.99987
+ 384 7.19854 0.00047 7.19854 0.00047
+ 385 9.51320 0.00000 9.51320 0.00000
+ 386 10.80022 0.00000 10.80022 0.00000
+ 387 10.91458 0.00000 10.91458 0.00000
+ 388 11.00693 0.00000 11.00693 0.00000
+ 389 11.69547 0.00000 11.69547 0.00000
+ 390 12.10362 0.00000 12.10362 0.00000
+ 391 12.20771 0.00000 12.20771 0.00000
+ 392 12.38122 0.00000 12.38122 0.00000
+ 393 12.44326 0.00000 12.44326 0.00000
+ 394 12.50574 0.00000 12.50574 0.00000
+ 395 12.56971 0.00000 12.56971 0.00000
+ 396 12.58460 0.00000 12.58460 0.00000
+ 397 12.62447 0.00000 12.62447 0.00000
+ 398 12.83619 0.00000 12.83619 0.00000
+ 399 12.85584 0.00000 12.85584 0.00000
+ 400 13.03680 0.00000 13.03680 0.00000
+ 401 13.21277 0.00000 13.21277 0.00000
+ 402 13.23906 0.00000 13.23906 0.00000
+ 403 13.52041 0.00000 13.52041 0.00000
+ 404 13.61408 0.00000 13.61408 0.00000
+ 405 13.76758 0.00000 13.76758 0.00000
+ 406 13.83659 0.00000 13.83659 0.00000
+ 407 13.84830 0.00000 13.84830 0.00000
+ 408 14.01128 0.00000 14.01128 0.00000
+ 409 14.02166 0.00000 14.02166 0.00000
+ 410 14.03273 0.00000 14.03273 0.00000
+ 411 14.11953 0.00000 14.11953 0.00000
+ 412 14.21677 0.00000 14.21677 0.00000
+ 413 14.42308 0.00000 14.42308 0.00000
+ 414 14.43227 0.00000 14.43227 0.00000
+ 415 14.44984 0.00000 14.44984 0.00000
+ 416 14.62943 0.00000 14.62943 0.00000
+ 417 14.65172 0.00000 14.65172 0.00000
+ 418 14.83518 0.00000 14.83518 0.00000
+ 419 14.84404 0.00000 14.84404 0.00000
+ 420 14.96073 0.00000 14.96073 0.00000
+ 421 15.00814 0.00000 15.00814 0.00000
+ 422 15.01861 0.00000 15.01861 0.00000
+ 423 15.10322 0.00000 15.10322 0.00000
+ 424 15.17977 0.00000 15.17977 0.00000
+ 425 15.22356 0.00000 15.22356 0.00000
+ 426 15.33782 0.00000 15.33782 0.00000
+ 427 15.43017 0.00000 15.43017 0.00000
+ 428 15.45411 0.00000 15.45411 0.00000
+ 429 15.46922 0.00000 15.46922 0.00000
+ 430 15.50768 0.00000 15.50768 0.00000
+ 431 15.56275 0.00000 15.56275 0.00000
+ 432 15.63839 0.00000 15.63839 0.00000
+ 433 15.75563 0.00000 15.75563 0.00000
+ 434 15.88650 0.00000 15.88650 0.00000
+ 435 15.89909 0.00000 15.89909 0.00000
+ 436 15.98171 0.00000 15.98171 0.00000
+ 437 16.02873 0.00000 16.02873 0.00000
+ 438 16.22565 0.00000 16.22565 0.00000
+ 439 16.25286 0.00000 16.25286 0.00000
+ 440 16.31389 0.00000 16.31389 0.00000
+ 441 16.34338 0.00000 16.34338 0.00000
+ 442 16.35830 0.00000 16.35830 0.00000
+ 443 16.38059 0.00000 16.38059 0.00000
+ 444 16.41736 0.00000 16.41736 0.00000
+ 445 16.42504 0.00000 16.42504 0.00000
+ 446 16.49450 0.00000 16.49450 0.00000
+ 447 16.54452 0.00000 16.54452 0.00000
+ 448 16.56798 0.00000 16.56798 0.00000
+ 449 16.57995 0.00000 16.57995 0.00000
+ 450 16.69219 0.00000 16.69219 0.00000
+ 451 16.69881 0.00000 16.69881 0.00000
+ 452 16.72678 0.00000 16.72678 0.00000
+ 453 16.82904 0.00000 16.82904 0.00000
+ 454 16.87861 0.00000 16.87861 0.00000
+ 455 16.96102 0.00000 16.96102 0.00000
+ 456 17.04618 0.00000 17.04618 0.00000
+ 457 17.08017 0.00000 17.08017 0.00000
+ 458 17.14629 0.00000 17.14629 0.00000
+ 459 17.15666 0.00000 17.15666 0.00000
+ 460 17.19282 0.00000 17.19282 0.00000
+ 461 17.21853 0.00000 17.21853 0.00000
+ 462 17.31191 0.00000 17.31191 0.00000
+ 463 17.32971 0.00000 17.32971 0.00000
+ 464 17.36211 0.00000 17.36210 0.00000
+
+Fermi level: 6.43236
+
+Gap: 1.662 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02496 -0.00366 -0.01304
+ 1 Mg 0.00211 -0.01740 -0.00200
+ 2 Mg 0.01905 -0.01958 -0.01759
+ 3 Mg -0.00995 0.02289 -0.02875
+ 4 Mg -0.00211 0.01740 0.00200
+ 5 Mg 0.00947 0.01459 -0.00032
+ 6 Mg -0.02496 0.00366 0.01304
+ 7 Mg 0.01328 -0.00039 0.02354
+ 8 Mg 0.00870 -0.01151 -0.00971
+ 9 Mg 0.00995 -0.02289 0.02875
+ 10 Mg -0.02585 -0.01742 0.00666
+ 11 Mg -0.01905 0.01958 0.01759
+ 12 Mg -0.00712 -0.00467 0.00777
+ 13 Mg -0.02286 0.00918 0.02023
+ 14 Mg 0.00436 -0.00278 0.00704
+ 15 Mg -0.00901 -0.01130 -0.01658
+ 16 Mg -0.01295 0.00044 -0.02372
+ 17 Mg 0.02235 0.01166 -0.01308
+ 18 Mg 0.00366 0.02204 0.01337
+ 19 Mg 0.00636 0.01086 0.01804
+ 20 Mg 0.01115 0.00168 0.02071
+ 21 Mg 0.03671 -0.01355 -0.04378
+ 22 Mg -0.01118 0.00158 0.00233
+ 23 Mg 0.01913 0.02604 -0.00348
+ 24 Mg -0.02476 0.03564 -0.03395
+ 25 Mg 0.05117 0.02840 -0.00474
+ 26 Mg -0.00170 0.01747 0.00177
+ 27 Mg -0.00636 -0.01086 -0.01804
+ 28 Mg -0.00366 -0.02204 -0.01337
+ 29 Mg 0.01295 -0.00044 0.02372
+ 30 Mg 0.00901 0.01130 0.01658
+ 31 Mg -0.00436 0.00278 -0.00704
+ 32 Mg 0.02463 -0.02041 0.02064
+ 33 Mg -0.05117 -0.02840 0.00474
+ 34 Mg 0.02476 -0.03564 0.03395
+ 35 Mg 0.01118 -0.00158 -0.00233
+ 36 Mg -0.03671 0.01355 0.04378
+ 37 Mg -0.01115 -0.00168 -0.02071
+ 38 Mg -0.00870 0.01151 0.00971
+ 39 Mg -0.01328 0.00039 -0.02354
+ 40 Mg 0.00170 -0.01747 -0.00177
+ 41 Mg -0.00947 -0.01459 0.00032
+ 42 Mg 0.02286 -0.00918 -0.02023
+ 43 Mg 0.00712 0.00467 -0.00777
+ 44 Mg -0.02463 0.02041 -0.02064
+ 45 Mg 0.02585 0.01742 -0.00666
+ 46 Mg -0.02235 -0.01166 0.01308
+ 47 Mg -0.01913 -0.02604 0.00348
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.02974 -0.00140 0.01159
+ 50 O -0.01191 0.02088 0.01353
+ 51 O 0.00165 -0.00225 0.02028
+ 52 O 0.00922 -0.00376 0.00421
+ 53 O 0.03308 0.00559 -0.01826
+ 54 O -0.00000 -0.00000 -0.00000
+ 55 O 0.02062 -0.01450 0.00356
+ 56 O -0.00922 0.00376 -0.00421
+ 57 O -0.02459 0.00521 0.00901
+ 58 O 0.08226 0.01390 -0.04541
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O 0.00368 0.01861 -0.01698
+ 61 O 0.01191 -0.02088 -0.01353
+ 62 O -0.01843 -0.01248 0.01474
+ 63 O 0.00000 0.00000 0.00000
+ 64 O -0.02974 0.00140 -0.01159
+ 65 O -0.03195 -0.00540 0.01764
+ 66 O -0.00368 -0.01861 0.01698
+ 67 O 0.01148 -0.01468 0.01630
+ 68 O -0.00784 0.01127 0.01918
+ 69 O -0.00165 0.00225 -0.02028
+ 70 O -0.00703 -0.00119 0.00388
+ 71 O -0.02062 0.01450 -0.00356
+ 72 O -0.00473 0.03092 0.00089
+ 73 O -0.01694 -0.01546 -0.00549
+ 74 O -0.03308 -0.00559 0.01826
+ 75 O 0.00492 0.00726 -0.03072
+ 76 O 0.00000 -0.00000 -0.00000
+ 77 O 0.00017 0.00534 -0.00939
+ 78 O 0.01694 0.01546 0.00549
+ 79 O 0.00473 -0.03092 -0.00089
+ 80 O -0.08226 -0.01390 0.04541
+ 81 O -0.01654 -0.00027 -0.01206
+ 82 O 0.00000 0.00000 0.00000
+ 83 O -0.01187 -0.02490 -0.00041
+ 84 O 0.00784 -0.01127 -0.01918
+ 85 O -0.01148 0.01468 -0.01630
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O 0.03195 0.00540 -0.01764
+ 88 O 0.01187 0.02490 0.00041
+ 89 O 0.01843 0.01248 -0.01474
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.00703 0.00119 -0.00388
+ 92 O -0.00017 -0.00534 0.00939
+ 93 O 0.02459 -0.00521 -0.00901
+ 94 O -0.00492 -0.00726 0.03072
+ 95 O 0.01654 0.00027 0.01206
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO O OMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMgO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.270803 0.130689 7.769826 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568443 -2.166572 7.109384 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.189969 5.261200 7.783505 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.405477 2.905419 7.052006 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.849717 0.132948 7.834633 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.655324 0.579557 6.323214 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.552077 -2.164313 7.174191 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.002106 -1.726371 5.724109 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.479385 -1.278451 4.261594 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.031973 5.229074 7.892012 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.617971 5.669697 6.473372 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.752518 2.873293 7.160512 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.830011 3.360726 5.662682 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.799161 3.752581 4.264756 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.475487 0.515494 6.453411 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.905708 0.956183 4.996932 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.741330 1.431676 3.540591 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.213509 -1.714449 5.704941 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.583084 -1.336749 4.269761 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005112 -0.803955 2.808123 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.567935 5.674851 6.389175 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.154099 6.244086 5.331512 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.533327 6.529399 3.547462 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.324696 3.308070 5.740535 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.888622 3.468057 4.482963 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.190071 3.987341 2.763946 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.029126 1.008428 4.975328 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442562 1.384990 3.596456 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.854367 1.917785 2.134818 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.178781 -0.850641 2.863988 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.531742 -0.375148 1.407647 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.038036 0.065541 -0.048832 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.225381 6.117729 4.989676 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.908796 6.761810 3.640633 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.169897 7.281094 1.921616 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.252053 4.219752 2.857117 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.872825 4.505065 1.073067 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.849210 5.074300 0.015404 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.916836 1.859486 2.142984 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.439557 2.307406 0.680470 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.720677 -0.427393 1.429250 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.092775 0.001478 0.081365 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.231916 6.996570 2.139823 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.548737 7.388425 0.741897 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.805696 4.631422 1.414903 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.336696 5.079454 -0.068793 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.536293 2.295484 0.699638 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.706381 7.441081 0.664044 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.300252 -0.216952 4.635574 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.505596 7.776558 3.933811 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.295566 4.959979 4.567388 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.055432 2.611209 3.939825 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.777403 -0.131405 4.580283 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.756255 7.576500 3.869224 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.975645 8.137942 2.464754 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.250378 8.519259 1.130630 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.518090 4.972713 4.514768 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057569 2.764034 3.869893 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.525481 2.972593 2.470768 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.067690 3.514416 1.078713 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.862802 0.797988 1.769005 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.814915 1.151931 0.388925 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.661156 7.985117 2.534686 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.957931 8.737815 0.940181 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.676172 6.390074 8.141944 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.576840 5.789173 1.837191 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.019083 6.246728 0.353853 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.474980 3.172651 2.535355 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.039068 3.580407 1.167041 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.590996 1.303631 8.241679 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.214854 0.712440 1.824296 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.693949 1.230157 0.357544 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.510157 6.365518 8.253467 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.283905 6.830861 6.702339 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.679657 7.168744 5.237538 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.236816 5.776439 1.889811 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.841936 6.198020 0.501900 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.470440 1.282974 7.989041 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.198729 1.744419 6.802073 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.676657 2.011336 5.464398 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.377465 -0.570896 6.015654 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.967010 6.851519 6.954976 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.348965 7.234735 5.325866 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.300358 4.502424 6.050726 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.072707 1.768975 6.690551 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.531653 2.229893 5.273949 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.743501 -0.649122 6.047035 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.876790 4.551131 5.902679 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:20:04 45.951250 -3.39 -0.0000
+iter: 2 19:20:09 45.950748 -4.40 -3.56 +0.0000
+iter: 3 19:20:14 45.950757c -5.41 -3.56 +0.0000
+iter: 4 19:20:18 45.951331c -5.44 -3.57 +0.0000
+iter: 5 19:20:23 45.951331c -5.81 -3.97 +0.0000
+iter: 6 19:20:27 45.951372c -6.17 -4.16c +0.0000
+iter: 7 19:20:32 45.951359c -6.62 -4.48c +0.0000
+iter: 8 19:20:36 45.951379c -7.02 -4.43c +0.0000
+iter: 9 19:20:41 45.951379c -7.67c -4.86c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (1.689858, -9.485272, 0.156787) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1307.958985
+Potential: +1818.458206
+External: +0.000000
+XC: -473.325760
+Entropy (-ST): -0.001802
+Local: +8.778819
+SIC: +0.000000
+--------------------------
+Free energy: +45.950478
+Extrapolated: +45.951379
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.26945 1.00000 -71.26945 1.00000
+ 1 -67.00931 1.00000 -67.00931 1.00000
+ 2 -67.00923 1.00000 -67.00923 1.00000
+ 3 -66.96426 1.00000 -66.96426 1.00000
+ 4 -66.96366 1.00000 -66.96366 1.00000
+ 5 -66.96358 1.00000 -66.96358 1.00000
+ 6 -66.96305 1.00000 -66.96305 1.00000
+ 7 -66.82360 1.00000 -66.82360 1.00000
+ 8 -66.82280 1.00000 -66.82280 1.00000
+ 9 -66.82266 1.00000 -66.82266 1.00000
+ 10 -66.82242 1.00000 -66.82242 1.00000
+ 11 -66.76920 1.00000 -66.76920 1.00000
+ 12 -66.76793 1.00000 -66.76793 1.00000
+ 13 -66.76708 1.00000 -66.76708 1.00000
+ 14 -66.76626 1.00000 -66.76626 1.00000
+ 15 -66.75866 1.00000 -66.75866 1.00000
+ 16 -66.75854 1.00000 -66.75854 1.00000
+ 17 -66.75800 1.00000 -66.75800 1.00000
+ 18 -66.75799 1.00000 -66.75799 1.00000
+ 19 -66.69452 1.00000 -66.69452 1.00000
+ 20 -66.69409 1.00000 -66.69409 1.00000
+ 21 -66.69210 1.00000 -66.69210 1.00000
+ 22 -66.69177 1.00000 -66.69177 1.00000
+ 23 -66.68687 1.00000 -66.68687 1.00000
+ 24 -66.68644 1.00000 -66.68644 1.00000
+ 25 -66.68599 1.00000 -66.68599 1.00000
+ 26 -66.68594 1.00000 -66.68594 1.00000
+ 27 -66.65951 1.00000 -66.65951 1.00000
+ 28 -66.65777 1.00000 -66.65777 1.00000
+ 29 -66.65775 1.00000 -66.65775 1.00000
+ 30 -66.65636 1.00000 -66.65636 1.00000
+ 31 -66.56502 1.00000 -66.56502 1.00000
+ 32 -66.56466 1.00000 -66.56466 1.00000
+ 33 -66.56413 1.00000 -66.56413 1.00000
+ 34 -66.56411 1.00000 -66.56411 1.00000
+ 35 -66.46008 1.00000 -66.46008 1.00000
+ 36 -66.45959 1.00000 -66.45959 1.00000
+ 37 -66.45927 1.00000 -66.45927 1.00000
+ 38 -66.45917 1.00000 -66.45917 1.00000
+ 39 -66.44946 1.00000 -66.44946 1.00000
+ 40 -66.44923 1.00000 -66.44923 1.00000
+ 41 -66.39479 1.00000 -66.39479 1.00000
+ 42 -66.39451 1.00000 -66.39451 1.00000
+ 43 -66.32906 1.00000 -66.32906 1.00000
+ 44 -66.32838 1.00000 -66.32838 1.00000
+ 45 -66.32672 1.00000 -66.32672 1.00000
+ 46 -66.32658 1.00000 -66.32658 1.00000
+ 47 -66.32636 1.00000 -66.32636 1.00000
+ 48 -66.32630 1.00000 -66.32630 1.00000
+ 49 -38.00308 1.00000 -38.00308 1.00000
+ 50 -37.99521 1.00000 -37.99521 1.00000
+ 51 -37.98500 1.00000 -37.98500 1.00000
+ 52 -33.82414 1.00000 -33.82414 1.00000
+ 53 -33.82268 1.00000 -33.82268 1.00000
+ 54 -33.77816 1.00000 -33.77816 1.00000
+ 55 -33.77602 1.00000 -33.77602 1.00000
+ 56 -33.77516 1.00000 -33.77516 1.00000
+ 57 -33.77512 1.00000 -33.77512 1.00000
+ 58 -33.71995 1.00000 -33.71995 1.00000
+ 59 -33.71974 1.00000 -33.71974 1.00000
+ 60 -33.71663 1.00000 -33.71663 1.00000
+ 61 -33.71579 1.00000 -33.71579 1.00000
+ 62 -33.67870 1.00000 -33.67870 1.00000
+ 63 -33.67729 1.00000 -33.67729 1.00000
+ 64 -33.67673 1.00000 -33.67673 1.00000
+ 65 -33.67654 1.00000 -33.67654 1.00000
+ 66 -33.67568 1.00000 -33.67568 1.00000
+ 67 -33.67379 1.00000 -33.67379 1.00000
+ 68 -33.67286 1.00000 -33.67286 1.00000
+ 69 -33.66939 1.00000 -33.66939 1.00000
+ 70 -33.58924 1.00000 -33.58924 1.00000
+ 71 -33.58757 1.00000 -33.58757 1.00000
+ 72 -33.58461 1.00000 -33.58461 1.00000
+ 73 -33.58268 1.00000 -33.58268 1.00000
+ 74 -33.57474 1.00000 -33.57474 1.00000
+ 75 -33.56818 1.00000 -33.56818 1.00000
+ 76 -33.55364 1.00000 -33.55364 1.00000
+ 77 -33.54870 1.00000 -33.54870 1.00000
+ 78 -33.54869 1.00000 -33.54869 1.00000
+ 79 -33.54786 1.00000 -33.54786 1.00000
+ 80 -33.54704 1.00000 -33.54704 1.00000
+ 81 -33.54181 1.00000 -33.54181 1.00000
+ 82 -33.53297 1.00000 -33.53297 1.00000
+ 83 -33.53084 1.00000 -33.53084 1.00000
+ 84 -33.52980 1.00000 -33.52980 1.00000
+ 85 -33.52917 1.00000 -33.52917 1.00000
+ 86 -33.51593 1.00000 -33.51593 1.00000
+ 87 -33.51487 1.00000 -33.51487 1.00000
+ 88 -33.51345 1.00000 -33.51345 1.00000
+ 89 -33.51278 1.00000 -33.51278 1.00000
+ 90 -33.50788 1.00000 -33.50788 1.00000
+ 91 -33.50668 1.00000 -33.50668 1.00000
+ 92 -33.50530 1.00000 -33.50530 1.00000
+ 93 -33.50327 1.00000 -33.50327 1.00000
+ 94 -33.49162 1.00000 -33.49162 1.00000
+ 95 -33.48705 1.00000 -33.48705 1.00000
+ 96 -33.48681 1.00000 -33.48681 1.00000
+ 97 -33.48553 1.00000 -33.48553 1.00000
+ 98 -33.48465 1.00000 -33.48465 1.00000
+ 99 -33.48152 1.00000 -33.48152 1.00000
+ 100 -33.47791 1.00000 -33.47791 1.00000
+ 101 -33.47731 1.00000 -33.47731 1.00000
+ 102 -33.47561 1.00000 -33.47561 1.00000
+ 103 -33.47400 1.00000 -33.47400 1.00000
+ 104 -33.47307 1.00000 -33.47307 1.00000
+ 105 -33.47277 1.00000 -33.47277 1.00000
+ 106 -33.47270 1.00000 -33.47270 1.00000
+ 107 -33.46927 1.00000 -33.46927 1.00000
+ 108 -33.45700 1.00000 -33.45700 1.00000
+ 109 -33.45535 1.00000 -33.45535 1.00000
+ 110 -33.45519 1.00000 -33.45519 1.00000
+ 111 -33.45362 1.00000 -33.45362 1.00000
+ 112 -33.44416 1.00000 -33.44416 1.00000
+ 113 -33.44179 1.00000 -33.44179 1.00000
+ 114 -33.44032 1.00000 -33.44032 1.00000
+ 115 -33.43511 1.00000 -33.43511 1.00000
+ 116 -33.43379 1.00000 -33.43379 1.00000
+ 117 -33.43168 1.00000 -33.43168 1.00000
+ 118 -33.43161 1.00000 -33.43161 1.00000
+ 119 -33.42727 1.00000 -33.42727 1.00000
+ 120 -33.42594 1.00000 -33.42594 1.00000
+ 121 -33.42480 1.00000 -33.42480 1.00000
+ 122 -33.42395 1.00000 -33.42395 1.00000
+ 123 -33.41890 1.00000 -33.41890 1.00000
+ 124 -33.41559 1.00000 -33.41559 1.00000
+ 125 -33.40871 1.00000 -33.40871 1.00000
+ 126 -33.40797 1.00000 -33.40797 1.00000
+ 127 -33.40558 1.00000 -33.40558 1.00000
+ 128 -33.40557 1.00000 -33.40557 1.00000
+ 129 -33.40434 1.00000 -33.40434 1.00000
+ 130 -33.40096 1.00000 -33.40096 1.00000
+ 131 -33.39917 1.00000 -33.39917 1.00000
+ 132 -33.39417 1.00000 -33.39417 1.00000
+ 133 -33.39345 1.00000 -33.39345 1.00000
+ 134 -33.39240 1.00000 -33.39240 1.00000
+ 135 -33.39188 1.00000 -33.39188 1.00000
+ 136 -33.38819 1.00000 -33.38819 1.00000
+ 137 -33.38381 1.00000 -33.38381 1.00000
+ 138 -33.37759 1.00000 -33.37759 1.00000
+ 139 -33.37573 1.00000 -33.37573 1.00000
+ 140 -33.36259 1.00000 -33.36259 1.00000
+ 141 -33.35691 1.00000 -33.35691 1.00000
+ 142 -33.30650 1.00000 -33.30650 1.00000
+ 143 -33.30512 1.00000 -33.30512 1.00000
+ 144 -33.30457 1.00000 -33.30457 1.00000
+ 145 -33.30401 1.00000 -33.30401 1.00000
+ 146 -33.30076 1.00000 -33.30076 1.00000
+ 147 -33.29963 1.00000 -33.29963 1.00000
+ 148 -33.29806 1.00000 -33.29806 1.00000
+ 149 -33.29781 1.00000 -33.29781 1.00000
+ 150 -33.29175 1.00000 -33.29175 1.00000
+ 151 -33.29158 1.00000 -33.29158 1.00000
+ 152 -33.29155 1.00000 -33.29155 1.00000
+ 153 -33.29109 1.00000 -33.29109 1.00000
+ 154 -33.20735 1.00000 -33.20735 1.00000
+ 155 -33.20707 1.00000 -33.20707 1.00000
+ 156 -33.20673 1.00000 -33.20673 1.00000
+ 157 -33.20649 1.00000 -33.20649 1.00000
+ 158 -33.19925 1.00000 -33.19925 1.00000
+ 159 -33.19888 1.00000 -33.19888 1.00000
+ 160 -33.19851 1.00000 -33.19851 1.00000
+ 161 -33.19848 1.00000 -33.19848 1.00000
+ 162 -33.19624 1.00000 -33.19624 1.00000
+ 163 -33.19588 1.00000 -33.19588 1.00000
+ 164 -33.18940 1.00000 -33.18940 1.00000
+ 165 -33.18918 1.00000 -33.18918 1.00000
+ 166 -33.18511 1.00000 -33.18511 1.00000
+ 167 -33.18488 1.00000 -33.18488 1.00000
+ 168 -33.18483 1.00000 -33.18483 1.00000
+ 169 -33.18438 1.00000 -33.18438 1.00000
+ 170 -33.17566 1.00000 -33.17566 1.00000
+ 171 -33.17523 1.00000 -33.17523 1.00000
+ 172 -33.14076 1.00000 -33.14076 1.00000
+ 173 -33.14039 1.00000 -33.14039 1.00000
+ 174 -33.13843 1.00000 -33.13843 1.00000
+ 175 -33.13823 1.00000 -33.13823 1.00000
+ 176 -33.11916 1.00000 -33.11916 1.00000
+ 177 -33.11851 1.00000 -33.11851 1.00000
+ 178 -33.08410 1.00000 -33.08410 1.00000
+ 179 -33.08258 1.00000 -33.08258 1.00000
+ 180 -33.07229 1.00000 -33.07229 1.00000
+ 181 -33.07229 1.00000 -33.07229 1.00000
+ 182 -33.06881 1.00000 -33.06881 1.00000
+ 183 -33.06856 1.00000 -33.06856 1.00000
+ 184 -33.06830 1.00000 -33.06830 1.00000
+ 185 -33.06777 1.00000 -33.06777 1.00000
+ 186 -33.06239 1.00000 -33.06239 1.00000
+ 187 -33.06195 1.00000 -33.06195 1.00000
+ 188 -33.05943 1.00000 -33.05943 1.00000
+ 189 -33.05862 1.00000 -33.05862 1.00000
+ 190 -33.05733 1.00000 -33.05733 1.00000
+ 191 -33.05663 1.00000 -33.05663 1.00000
+ 192 -33.05646 1.00000 -33.05646 1.00000
+ 193 -33.05560 1.00000 -33.05560 1.00000
+ 194 -33.05068 1.00000 -33.05068 1.00000
+ 195 -33.05062 1.00000 -33.05062 1.00000
+ 196 -14.35736 1.00000 -14.35736 1.00000
+ 197 -13.94872 1.00000 -13.94872 1.00000
+ 198 -13.90338 1.00000 -13.90338 1.00000
+ 199 -13.87369 1.00000 -13.87369 1.00000
+ 200 -13.87042 1.00000 -13.87042 1.00000
+ 201 -13.83771 1.00000 -13.83771 1.00000
+ 202 -13.81355 1.00000 -13.81355 1.00000
+ 203 -13.80426 1.00000 -13.80426 1.00000
+ 204 -13.75236 1.00000 -13.75236 1.00000
+ 205 -13.72973 1.00000 -13.72973 1.00000
+ 206 -13.70684 1.00000 -13.70684 1.00000
+ 207 -13.70674 1.00000 -13.70674 1.00000
+ 208 -13.63964 1.00000 -13.63964 1.00000
+ 209 -13.57750 1.00000 -13.57750 1.00000
+ 210 -13.55756 1.00000 -13.55756 1.00000
+ 211 -13.54765 1.00000 -13.54765 1.00000
+ 212 -13.50362 1.00000 -13.50362 1.00000
+ 213 -13.44573 1.00000 -13.44573 1.00000
+ 214 -13.38466 1.00000 -13.38466 1.00000
+ 215 -13.36533 1.00000 -13.36533 1.00000
+ 216 -13.34479 1.00000 -13.34479 1.00000
+ 217 -13.33754 1.00000 -13.33754 1.00000
+ 218 -13.32604 1.00000 -13.32604 1.00000
+ 219 -13.32025 1.00000 -13.32025 1.00000
+ 220 -13.30650 1.00000 -13.30650 1.00000
+ 221 -13.30438 1.00000 -13.30438 1.00000
+ 222 -13.29655 1.00000 -13.29655 1.00000
+ 223 -13.28118 1.00000 -13.28118 1.00000
+ 224 -13.25987 1.00000 -13.25987 1.00000
+ 225 -13.23903 1.00000 -13.23903 1.00000
+ 226 -13.18617 1.00000 -13.18617 1.00000
+ 227 -13.18444 1.00000 -13.18444 1.00000
+ 228 -13.16566 1.00000 -13.16566 1.00000
+ 229 -13.14490 1.00000 -13.14490 1.00000
+ 230 -13.13825 1.00000 -13.13825 1.00000
+ 231 -13.13808 1.00000 -13.13808 1.00000
+ 232 -13.10643 1.00000 -13.10643 1.00000
+ 233 -13.09472 1.00000 -13.09472 1.00000
+ 234 -13.07902 1.00000 -13.07902 1.00000
+ 235 -13.07182 1.00000 -13.07182 1.00000
+ 236 -13.06122 1.00000 -13.06122 1.00000
+ 237 -13.05807 1.00000 -13.05807 1.00000
+ 238 -13.04990 1.00000 -13.04990 1.00000
+ 239 -12.99005 1.00000 -12.99005 1.00000
+ 240 -12.93643 1.00000 -12.93643 1.00000
+ 241 -12.93283 1.00000 -12.93283 1.00000
+ 242 -12.86694 1.00000 -12.86694 1.00000
+ 243 0.47575 1.00000 0.47575 1.00000
+ 244 0.49869 1.00000 0.49869 1.00000
+ 245 0.50612 1.00000 0.50612 1.00000
+ 246 0.61796 1.00000 0.61796 1.00000
+ 247 0.65624 1.00000 0.65624 1.00000
+ 248 1.00371 1.00000 1.00371 1.00000
+ 249 1.01082 1.00000 1.01082 1.00000
+ 250 1.01532 1.00000 1.01532 1.00000
+ 251 1.25292 1.00000 1.25292 1.00000
+ 252 1.26784 1.00000 1.26784 1.00000
+ 253 1.40509 1.00000 1.40509 1.00000
+ 254 1.41550 1.00000 1.41550 1.00000
+ 255 1.42731 1.00000 1.42731 1.00000
+ 256 1.52705 1.00000 1.52705 1.00000
+ 257 1.53313 1.00000 1.53313 1.00000
+ 258 1.56648 1.00000 1.56648 1.00000
+ 259 1.58026 1.00000 1.58026 1.00000
+ 260 1.62489 1.00000 1.62489 1.00000
+ 261 1.63618 1.00000 1.63618 1.00000
+ 262 1.64339 1.00000 1.64339 1.00000
+ 263 1.65141 1.00000 1.65141 1.00000
+ 264 1.69218 1.00000 1.69218 1.00000
+ 265 1.70612 1.00000 1.70612 1.00000
+ 266 1.70833 1.00000 1.70833 1.00000
+ 267 1.74167 1.00000 1.74167 1.00000
+ 268 1.76392 1.00000 1.76392 1.00000
+ 269 1.79102 1.00000 1.79102 1.00000
+ 270 1.79860 1.00000 1.79860 1.00000
+ 271 1.84636 1.00000 1.84636 1.00000
+ 272 1.85519 1.00000 1.85519 1.00000
+ 273 1.90162 1.00000 1.90162 1.00000
+ 274 1.92385 1.00000 1.92385 1.00000
+ 275 1.92939 1.00000 1.92939 1.00000
+ 276 2.03451 1.00000 2.03451 1.00000
+ 277 2.11947 1.00000 2.11947 1.00000
+ 278 2.12327 1.00000 2.12327 1.00000
+ 279 2.16982 1.00000 2.16982 1.00000
+ 280 2.21851 1.00000 2.21851 1.00000
+ 281 2.26329 1.00000 2.26329 1.00000
+ 282 2.27280 1.00000 2.27280 1.00000
+ 283 2.30289 1.00000 2.30289 1.00000
+ 284 2.41097 1.00000 2.41097 1.00000
+ 285 2.46168 1.00000 2.46168 1.00000
+ 286 2.49358 1.00000 2.49358 1.00000
+ 287 2.50870 1.00000 2.50870 1.00000
+ 288 2.55879 1.00000 2.55879 1.00000
+ 289 2.57119 1.00000 2.57119 1.00000
+ 290 2.57873 1.00000 2.57873 1.00000
+ 291 2.67201 1.00000 2.67201 1.00000
+ 292 2.67586 1.00000 2.67586 1.00000
+ 293 2.74119 1.00000 2.74119 1.00000
+ 294 2.78213 1.00000 2.78213 1.00000
+ 295 2.81422 1.00000 2.81422 1.00000
+ 296 2.89145 1.00000 2.89145 1.00000
+ 297 2.90153 1.00000 2.90153 1.00000
+ 298 2.93800 1.00000 2.93800 1.00000
+ 299 3.01343 1.00000 3.01343 1.00000
+ 300 3.05287 1.00000 3.05287 1.00000
+ 301 3.06738 1.00000 3.06738 1.00000
+ 302 3.18233 1.00000 3.18233 1.00000
+ 303 3.25237 1.00000 3.25237 1.00000
+ 304 3.29946 1.00000 3.29946 1.00000
+ 305 3.41547 1.00000 3.41547 1.00000
+ 306 3.42167 1.00000 3.42167 1.00000
+ 307 3.45833 1.00000 3.45833 1.00000
+ 308 3.47144 1.00000 3.47144 1.00000
+ 309 3.48221 1.00000 3.48221 1.00000
+ 310 3.60696 1.00000 3.60696 1.00000
+ 311 3.62442 1.00000 3.62442 1.00000
+ 312 3.63743 1.00000 3.63743 1.00000
+ 313 3.78759 1.00000 3.78759 1.00000
+ 314 3.98730 1.00000 3.98730 1.00000
+ 315 4.01118 1.00000 4.01118 1.00000
+ 316 4.03928 1.00000 4.03928 1.00000
+ 317 4.09379 1.00000 4.09379 1.00000
+ 318 4.10983 1.00000 4.10983 1.00000
+ 319 4.12005 1.00000 4.12005 1.00000
+ 320 4.13633 1.00000 4.13633 1.00000
+ 321 4.15518 1.00000 4.15518 1.00000
+ 322 4.16674 1.00000 4.16674 1.00000
+ 323 4.17414 1.00000 4.17414 1.00000
+ 324 4.20546 1.00000 4.20546 1.00000
+ 325 4.22528 1.00000 4.22528 1.00000
+ 326 4.25950 1.00000 4.25950 1.00000
+ 327 4.26788 1.00000 4.26788 1.00000
+ 328 4.31275 1.00000 4.31275 1.00000
+ 329 4.38228 1.00000 4.38228 1.00000
+ 330 4.38438 1.00000 4.38438 1.00000
+ 331 4.38999 1.00000 4.38999 1.00000
+ 332 4.39101 1.00000 4.39101 1.00000
+ 333 4.41665 1.00000 4.41665 1.00000
+ 334 4.42462 1.00000 4.42462 1.00000
+ 335 4.42716 1.00000 4.42716 1.00000
+ 336 4.46338 1.00000 4.46338 1.00000
+ 337 4.46561 1.00000 4.46561 1.00000
+ 338 4.48425 1.00000 4.48425 1.00000
+ 339 4.50327 1.00000 4.50327 1.00000
+ 340 4.50921 1.00000 4.50921 1.00000
+ 341 4.54316 1.00000 4.54316 1.00000
+ 342 4.56046 1.00000 4.56046 1.00000
+ 343 4.56501 1.00000 4.56501 1.00000
+ 344 4.58790 1.00000 4.58790 1.00000
+ 345 4.59973 1.00000 4.59973 1.00000
+ 346 4.60677 1.00000 4.60677 1.00000
+ 347 4.60882 1.00000 4.60882 1.00000
+ 348 4.61290 1.00000 4.61290 1.00000
+ 349 4.63073 1.00000 4.63073 1.00000
+ 350 4.66660 1.00000 4.66660 1.00000
+ 351 4.68125 1.00000 4.68125 1.00000
+ 352 4.70911 1.00000 4.70911 1.00000
+ 353 4.73351 1.00000 4.73351 1.00000
+ 354 4.74333 1.00000 4.74333 1.00000
+ 355 4.78679 1.00000 4.78679 1.00000
+ 356 4.79678 1.00000 4.79678 1.00000
+ 357 4.80528 1.00000 4.80528 1.00000
+ 358 4.80649 1.00000 4.80649 1.00000
+ 359 4.83290 1.00000 4.83290 1.00000
+ 360 4.86084 1.00000 4.86084 1.00000
+ 361 4.87220 1.00000 4.87220 1.00000
+ 362 4.89948 1.00000 4.89948 1.00000
+ 363 4.97521 1.00000 4.97521 1.00000
+ 364 4.98528 1.00000 4.98528 1.00000
+ 365 4.99826 1.00000 4.99826 1.00000
+ 366 5.00539 1.00000 5.00539 1.00000
+ 367 5.01136 1.00000 5.01136 1.00000
+ 368 5.04668 1.00000 5.04668 1.00000
+ 369 5.06517 1.00000 5.06517 1.00000
+ 370 5.11922 1.00000 5.11922 1.00000
+ 371 5.13046 1.00000 5.13046 1.00000
+ 372 5.13851 1.00000 5.13851 1.00000
+ 373 5.23170 0.99999 5.23170 0.99999
+ 374 5.25133 0.99999 5.25133 0.99999
+ 375 5.26514 0.99999 5.26514 0.99999
+ 376 5.27747 0.99999 5.27747 0.99999
+ 377 5.32329 0.99998 5.32329 0.99998
+ 378 5.32339 0.99998 5.32339 0.99998
+ 379 5.36583 0.99998 5.36583 0.99998
+ 380 5.44806 0.99995 5.44806 0.99995
+ 381 5.48808 0.99992 5.48808 0.99992
+ 382 5.52106 0.99989 5.52106 0.99989
+ 383 5.53548 0.99987 5.53548 0.99987
+ 384 7.20071 0.00046 7.20071 0.00046
+ 385 9.51186 0.00000 9.51186 0.00000
+ 386 10.79031 0.00000 10.79031 0.00000
+ 387 10.89133 0.00000 10.89133 0.00000
+ 388 11.02686 0.00000 11.02686 0.00000
+ 389 11.69593 0.00000 11.69593 0.00000
+ 390 12.09951 0.00000 12.09951 0.00000
+ 391 12.20751 0.00000 12.20751 0.00000
+ 392 12.38610 0.00000 12.38610 0.00000
+ 393 12.44770 0.00000 12.44770 0.00000
+ 394 12.49888 0.00000 12.49888 0.00000
+ 395 12.56917 0.00000 12.56917 0.00000
+ 396 12.57329 0.00000 12.57329 0.00000
+ 397 12.62237 0.00000 12.62237 0.00000
+ 398 12.83595 0.00000 12.83595 0.00000
+ 399 12.85865 0.00000 12.85865 0.00000
+ 400 13.05156 0.00000 13.05156 0.00000
+ 401 13.20816 0.00000 13.20816 0.00000
+ 402 13.23158 0.00000 13.23158 0.00000
+ 403 13.51961 0.00000 13.51961 0.00000
+ 404 13.61704 0.00000 13.61704 0.00000
+ 405 13.77011 0.00000 13.77011 0.00000
+ 406 13.83714 0.00000 13.83714 0.00000
+ 407 13.84373 0.00000 13.84373 0.00000
+ 408 14.01489 0.00000 14.01489 0.00000
+ 409 14.02414 0.00000 14.02414 0.00000
+ 410 14.03844 0.00000 14.03844 0.00000
+ 411 14.11906 0.00000 14.11906 0.00000
+ 412 14.21434 0.00000 14.21434 0.00000
+ 413 14.42287 0.00000 14.42287 0.00000
+ 414 14.43768 0.00000 14.43768 0.00000
+ 415 14.45224 0.00000 14.45224 0.00000
+ 416 14.62349 0.00000 14.62349 0.00000
+ 417 14.65332 0.00000 14.65332 0.00000
+ 418 14.82016 0.00000 14.82016 0.00000
+ 419 14.83855 0.00000 14.83855 0.00000
+ 420 14.96121 0.00000 14.96121 0.00000
+ 421 15.00972 0.00000 15.00972 0.00000
+ 422 15.01354 0.00000 15.01354 0.00000
+ 423 15.11508 0.00000 15.11508 0.00000
+ 424 15.18272 0.00000 15.18272 0.00000
+ 425 15.21447 0.00000 15.21447 0.00000
+ 426 15.33511 0.00000 15.33511 0.00000
+ 427 15.42799 0.00000 15.42799 0.00000
+ 428 15.46336 0.00000 15.46336 0.00000
+ 429 15.46451 0.00000 15.46451 0.00000
+ 430 15.50871 0.00000 15.50871 0.00000
+ 431 15.56450 0.00000 15.56450 0.00000
+ 432 15.62976 0.00000 15.62976 0.00000
+ 433 15.75406 0.00000 15.75406 0.00000
+ 434 15.88049 0.00000 15.88049 0.00000
+ 435 15.89462 0.00000 15.89462 0.00000
+ 436 15.98069 0.00000 15.98069 0.00000
+ 437 16.02436 0.00000 16.02436 0.00000
+ 438 16.23796 0.00000 16.23796 0.00000
+ 439 16.24719 0.00000 16.24719 0.00000
+ 440 16.32580 0.00000 16.32580 0.00000
+ 441 16.34893 0.00000 16.34893 0.00000
+ 442 16.37563 0.00000 16.37563 0.00000
+ 443 16.38183 0.00000 16.38183 0.00000
+ 444 16.41700 0.00000 16.41700 0.00000
+ 445 16.42140 0.00000 16.42140 0.00000
+ 446 16.48265 0.00000 16.48265 0.00000
+ 447 16.54918 0.00000 16.54918 0.00000
+ 448 16.56260 0.00000 16.56260 0.00000
+ 449 16.56962 0.00000 16.56962 0.00000
+ 450 16.67588 0.00000 16.67588 0.00000
+ 451 16.69855 0.00000 16.69855 0.00000
+ 452 16.72712 0.00000 16.72712 0.00000
+ 453 16.82916 0.00000 16.82916 0.00000
+ 454 16.88954 0.00000 16.88954 0.00000
+ 455 16.96170 0.00000 16.96170 0.00000
+ 456 17.04499 0.00000 17.04499 0.00000
+ 457 17.10077 0.00000 17.10077 0.00000
+ 458 17.15107 0.00000 17.15107 0.00000
+ 459 17.15419 0.00000 17.15419 0.00000
+ 460 17.19548 0.00000 17.19548 0.00000
+ 461 17.21456 0.00000 17.21456 0.00000
+ 462 17.31891 0.00000 17.31891 0.00000
+ 463 17.33443 0.00000 17.33443 0.00000
+ 464 17.35289 0.00000 17.35289 0.00000
+
+Fermi level: 6.43324
+
+Gap: 1.665 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03397 -0.00174 0.00016
+ 1 Mg -0.00043 -0.02430 0.00206
+ 2 Mg 0.02136 -0.01511 -0.00868
+ 3 Mg -0.00518 0.01530 -0.02152
+ 4 Mg 0.00043 0.02430 -0.00206
+ 5 Mg -0.00722 0.02462 0.02053
+ 6 Mg -0.03397 0.00174 -0.00016
+ 7 Mg 0.01617 -0.00318 0.03472
+ 8 Mg -0.01437 -0.02827 -0.00862
+ 9 Mg 0.00518 -0.01530 0.02152
+ 10 Mg -0.01088 -0.01382 0.00133
+ 11 Mg -0.02136 0.01511 0.00868
+ 12 Mg -0.00569 -0.00454 0.00149
+ 13 Mg -0.01004 0.01028 0.01023
+ 14 Mg -0.01171 0.01377 -0.01699
+ 15 Mg -0.01537 -0.01241 -0.03146
+ 16 Mg -0.02147 0.00228 -0.03179
+ 17 Mg 0.01641 0.01026 -0.02798
+ 18 Mg 0.00418 0.03019 0.01681
+ 19 Mg 0.01522 0.01238 0.03155
+ 20 Mg 0.01108 0.00873 0.02274
+ 21 Mg 0.05031 -0.02371 -0.07191
+ 22 Mg -0.00523 0.00270 0.00454
+ 23 Mg 0.01404 0.02110 -0.01086
+ 24 Mg -0.04057 0.05697 -0.05605
+ 25 Mg 0.07869 0.04552 0.00069
+ 26 Mg -0.00809 0.02286 0.00264
+ 27 Mg -0.01522 -0.01238 -0.03155
+ 28 Mg -0.00418 -0.03019 -0.01681
+ 29 Mg 0.02147 -0.00228 0.03179
+ 30 Mg 0.01537 0.01241 0.03146
+ 31 Mg 0.01171 -0.01377 0.01699
+ 32 Mg 0.01911 -0.01294 0.01383
+ 33 Mg -0.07869 -0.04552 -0.00069
+ 34 Mg 0.04057 -0.05697 0.05605
+ 35 Mg 0.00523 -0.00270 -0.00454
+ 36 Mg -0.05031 0.02371 0.07191
+ 37 Mg -0.01108 -0.00873 -0.02274
+ 38 Mg 0.01437 0.02827 0.00862
+ 39 Mg -0.01617 0.00318 -0.03472
+ 40 Mg 0.00809 -0.02286 -0.00264
+ 41 Mg 0.00722 -0.02462 -0.02053
+ 42 Mg 0.01004 -0.01028 -0.01023
+ 43 Mg 0.00569 0.00454 -0.00149
+ 44 Mg -0.01911 0.01294 -0.01383
+ 45 Mg 0.01088 0.01382 -0.00133
+ 46 Mg -0.01641 -0.01026 0.02798
+ 47 Mg -0.01404 -0.02110 0.01086
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.04441 0.00846 -0.02150
+ 50 O -0.02381 0.00288 0.00195
+ 51 O -0.00444 -0.00271 -0.00284
+ 52 O 0.05004 0.00832 -0.01803
+ 53 O 0.03345 0.00565 -0.01847
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O 0.01940 -0.03822 -0.00239
+ 56 O -0.05004 -0.00832 0.01803
+ 57 O -0.00294 0.02959 -0.00175
+ 58 O 0.07461 0.01261 -0.04119
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O 0.00199 0.04184 -0.00942
+ 61 O 0.02381 -0.00288 -0.00195
+ 62 O 0.00748 -0.02882 -0.00076
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O -0.04441 -0.00846 0.02150
+ 65 O 0.01286 0.00217 -0.00710
+ 66 O -0.00199 -0.04184 0.00942
+ 67 O 0.00555 0.01153 0.01358
+ 68 O -0.01357 0.01704 0.01330
+ 69 O 0.00444 0.00271 0.00284
+ 70 O -0.01483 -0.00251 0.00818
+ 71 O -0.01940 0.03822 0.00239
+ 72 O 0.00987 0.04347 0.03119
+ 73 O -0.01348 -0.02161 0.00163
+ 74 O -0.03345 -0.00565 0.01847
+ 75 O 0.04216 0.00617 -0.02629
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O 0.04206 0.00725 -0.03281
+ 78 O 0.01348 0.02161 -0.00163
+ 79 O -0.00987 -0.04347 -0.03119
+ 80 O -0.07461 -0.01261 0.04119
+ 81 O -0.00056 0.00186 0.00560
+ 82 O -0.00000 0.00000 0.00000
+ 83 O -0.01279 -0.00907 0.01826
+ 84 O 0.01357 -0.01704 -0.01330
+ 85 O -0.00555 -0.01153 -0.01358
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O -0.01286 -0.00217 0.00710
+ 88 O 0.01279 0.00907 -0.01826
+ 89 O -0.00748 0.02882 0.00076
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.01483 0.00251 -0.00818
+ 92 O -0.04206 -0.00725 0.03281
+ 93 O 0.00294 -0.02959 0.00175
+ 94 O -0.04216 -0.00617 0.02629
+ 95 O 0.00056 -0.00186 -0.00560
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO O OMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMgO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.270643 0.130752 7.771726 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.569147 -2.167249 7.110051 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.189000 5.261427 7.783518 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406061 2.905442 7.052819 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.850422 0.133626 7.833967 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.657757 0.579009 6.324663 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.551918 -2.164375 7.172292 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.003040 -1.726629 5.725286 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.481941 -1.278746 4.262900 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.031390 5.229051 7.891198 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.617488 5.669152 6.471683 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.751549 2.873066 7.160500 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.831374 3.359726 5.663483 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.800663 3.753461 4.265350 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.475116 0.515427 6.452719 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.903752 0.956858 4.996398 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.742837 1.431522 3.540762 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.212032 -1.714734 5.703769 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.582837 -1.335651 4.269651 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005476 -0.805022 2.809939 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.567827 5.675007 6.389028 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.153997 6.243366 5.328708 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.534925 6.529899 3.548296 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325227 3.308097 5.739694 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.887667 3.469468 4.481665 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.187880 3.988449 2.765484 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.028049 1.008805 4.975645 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442926 1.386057 3.594640 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.854613 1.916687 2.134928 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.180288 -0.850487 2.863817 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.533699 -0.375823 1.408181 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.037666 0.065608 -0.048140 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.224421 6.117445 4.989715 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.906606 6.760702 3.639095 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.168942 7.279683 1.922914 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.253650 4.219252 2.856282 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.872722 4.505785 1.075871 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.849102 5.074144 0.015551 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.919391 1.859781 2.141679 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.440491 2.307665 0.679293 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.721753 -0.427770 1.428934 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.095208 0.002026 0.079916 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.230414 6.995690 2.139229 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.550100 7.389425 0.741096 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.806656 4.631706 1.414864 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.336213 5.079999 -0.067104 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.537770 2.295769 0.700810 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705850 7.441055 0.664885 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.301024 -0.215980 4.633408 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.502851 7.776096 3.933343 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.293862 4.960810 4.565178 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.058720 2.611715 3.938497 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.778566 -0.131602 4.580925 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.755860 7.574725 3.868850 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.972357 8.137436 2.466082 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.252323 8.521362 1.129313 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.520367 4.972328 4.516025 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057626 2.765885 3.870017 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.528226 2.973056 2.471236 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.070286 3.513080 1.077523 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.863574 0.797016 1.771171 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.819596 1.152722 0.386341 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.661099 7.983266 2.534562 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.957076 8.737629 0.941674 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.676205 6.390680 8.141779 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.575137 5.788341 1.839401 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.018603 6.246646 0.354118 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.474585 3.174426 2.535729 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.040071 3.581690 1.169249 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.591304 1.303083 8.241656 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.216017 0.712637 1.823654 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.696375 1.229726 0.357945 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.507285 6.366054 8.251394 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.283598 6.831410 6.702362 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.678655 7.167461 5.235330 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.239093 5.776823 1.888554 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.843125 6.197102 0.504394 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.471542 1.282786 7.991633 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.198696 1.743813 6.802239 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.675801 2.011522 5.462905 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.382146 -0.571687 6.018238 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.965909 6.851707 6.952385 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.351561 7.236071 5.327056 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.299878 4.502505 6.050461 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.069835 1.768439 6.692623 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.533597 2.227789 5.275266 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.741076 -0.648691 6.046634 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.875601 4.552049 5.900185 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:20:49 45.948649 -4.11 -0.0000
+iter: 2 19:20:53 45.948562 -5.12 -3.91 -0.0000
+iter: 3 19:20:58 45.948578c -6.15 -3.92 -0.0000
+iter: 4 19:21:02 45.948701c -6.15 -3.94 -0.0000
+iter: 5 19:21:07 45.948709c -6.45 -4.27c -0.0000
+iter: 6 19:21:12 45.948716c -7.02 -4.51c -0.0000
+iter: 7 19:21:16 45.948717c -7.98c -4.87c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (1.672893, -9.428381, 0.143476) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1308.064549
+Potential: +1818.538213
+External: +0.000000
+XC: -473.313991
+Entropy (-ST): -0.001820
+Local: +8.789955
+SIC: +0.000000
+--------------------------
+Free energy: +45.947807
+Extrapolated: +45.948717
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.27579 1.00000 -71.27579 1.00000
+ 1 -67.00292 1.00000 -67.00292 1.00000
+ 2 -67.00284 1.00000 -67.00284 1.00000
+ 3 -66.95632 1.00000 -66.95632 1.00000
+ 4 -66.95572 1.00000 -66.95572 1.00000
+ 5 -66.95563 1.00000 -66.95563 1.00000
+ 6 -66.95509 1.00000 -66.95509 1.00000
+ 7 -66.82169 1.00000 -66.82169 1.00000
+ 8 -66.82088 1.00000 -66.82088 1.00000
+ 9 -66.82072 1.00000 -66.82072 1.00000
+ 10 -66.82047 1.00000 -66.82047 1.00000
+ 11 -66.77761 1.00000 -66.77761 1.00000
+ 12 -66.77642 1.00000 -66.77642 1.00000
+ 13 -66.77556 1.00000 -66.77556 1.00000
+ 14 -66.77478 1.00000 -66.77478 1.00000
+ 15 -66.76113 1.00000 -66.76113 1.00000
+ 16 -66.76096 1.00000 -66.76096 1.00000
+ 17 -66.76041 1.00000 -66.76041 1.00000
+ 18 -66.76041 1.00000 -66.76041 1.00000
+ 19 -66.68960 1.00000 -66.68960 1.00000
+ 20 -66.68914 1.00000 -66.68914 1.00000
+ 21 -66.68719 1.00000 -66.68719 1.00000
+ 22 -66.68688 1.00000 -66.68688 1.00000
+ 23 -66.68318 1.00000 -66.68318 1.00000
+ 24 -66.68275 1.00000 -66.68275 1.00000
+ 25 -66.68230 1.00000 -66.68230 1.00000
+ 26 -66.68225 1.00000 -66.68225 1.00000
+ 27 -66.66304 1.00000 -66.66304 1.00000
+ 28 -66.66135 1.00000 -66.66135 1.00000
+ 29 -66.66131 1.00000 -66.66131 1.00000
+ 30 -66.65994 1.00000 -66.65994 1.00000
+ 31 -66.55859 1.00000 -66.55859 1.00000
+ 32 -66.55823 1.00000 -66.55823 1.00000
+ 33 -66.55770 1.00000 -66.55770 1.00000
+ 34 -66.55768 1.00000 -66.55768 1.00000
+ 35 -66.46347 1.00000 -66.46347 1.00000
+ 36 -66.46297 1.00000 -66.46297 1.00000
+ 37 -66.46264 1.00000 -66.46264 1.00000
+ 38 -66.46254 1.00000 -66.46254 1.00000
+ 39 -66.45379 1.00000 -66.45379 1.00000
+ 40 -66.45356 1.00000 -66.45356 1.00000
+ 41 -66.40106 1.00000 -66.40106 1.00000
+ 42 -66.40078 1.00000 -66.40078 1.00000
+ 43 -66.33166 1.00000 -66.33166 1.00000
+ 44 -66.33166 1.00000 -66.33166 1.00000
+ 45 -66.33035 1.00000 -66.33035 1.00000
+ 46 -66.32978 1.00000 -66.32978 1.00000
+ 47 -66.32780 1.00000 -66.32780 1.00000
+ 48 -66.32769 1.00000 -66.32769 1.00000
+ 49 -38.00898 1.00000 -38.00898 1.00000
+ 50 -38.00135 1.00000 -38.00135 1.00000
+ 51 -37.99217 1.00000 -37.99217 1.00000
+ 52 -33.81823 1.00000 -33.81823 1.00000
+ 53 -33.81675 1.00000 -33.81675 1.00000
+ 54 -33.77099 1.00000 -33.77099 1.00000
+ 55 -33.76881 1.00000 -33.76881 1.00000
+ 56 -33.76797 1.00000 -33.76797 1.00000
+ 57 -33.76793 1.00000 -33.76793 1.00000
+ 58 -33.71348 1.00000 -33.71348 1.00000
+ 59 -33.71328 1.00000 -33.71328 1.00000
+ 60 -33.71038 1.00000 -33.71038 1.00000
+ 61 -33.70952 1.00000 -33.70952 1.00000
+ 62 -33.67082 1.00000 -33.67082 1.00000
+ 63 -33.66910 1.00000 -33.66910 1.00000
+ 64 -33.66853 1.00000 -33.66853 1.00000
+ 65 -33.66832 1.00000 -33.66832 1.00000
+ 66 -33.66764 1.00000 -33.66764 1.00000
+ 67 -33.66601 1.00000 -33.66601 1.00000
+ 68 -33.66504 1.00000 -33.66504 1.00000
+ 69 -33.66154 1.00000 -33.66154 1.00000
+ 70 -33.58751 1.00000 -33.58751 1.00000
+ 71 -33.58541 1.00000 -33.58541 1.00000
+ 72 -33.58285 1.00000 -33.58285 1.00000
+ 73 -33.58052 1.00000 -33.58052 1.00000
+ 74 -33.57408 1.00000 -33.57408 1.00000
+ 75 -33.56699 1.00000 -33.56699 1.00000
+ 76 -33.55317 1.00000 -33.55317 1.00000
+ 77 -33.54806 1.00000 -33.54806 1.00000
+ 78 -33.54753 1.00000 -33.54753 1.00000
+ 79 -33.54630 1.00000 -33.54630 1.00000
+ 80 -33.54577 1.00000 -33.54577 1.00000
+ 81 -33.54073 1.00000 -33.54073 1.00000
+ 82 -33.53932 1.00000 -33.53932 1.00000
+ 83 -33.53779 1.00000 -33.53779 1.00000
+ 84 -33.53673 1.00000 -33.53673 1.00000
+ 85 -33.53655 1.00000 -33.53655 1.00000
+ 86 -33.52206 1.00000 -33.52206 1.00000
+ 87 -33.51832 1.00000 -33.51832 1.00000
+ 88 -33.51794 1.00000 -33.51794 1.00000
+ 89 -33.51696 1.00000 -33.51696 1.00000
+ 90 -33.51245 1.00000 -33.51245 1.00000
+ 91 -33.51143 1.00000 -33.51143 1.00000
+ 92 -33.50956 1.00000 -33.50956 1.00000
+ 93 -33.50912 1.00000 -33.50912 1.00000
+ 94 -33.49801 1.00000 -33.49801 1.00000
+ 95 -33.49290 1.00000 -33.49290 1.00000
+ 96 -33.48923 1.00000 -33.48923 1.00000
+ 97 -33.48854 1.00000 -33.48854 1.00000
+ 98 -33.48716 1.00000 -33.48716 1.00000
+ 99 -33.48555 1.00000 -33.48555 1.00000
+ 100 -33.48553 1.00000 -33.48553 1.00000
+ 101 -33.47761 1.00000 -33.47761 1.00000
+ 102 -33.47755 1.00000 -33.47755 1.00000
+ 103 -33.47665 1.00000 -33.47665 1.00000
+ 104 -33.47649 1.00000 -33.47649 1.00000
+ 105 -33.47553 1.00000 -33.47553 1.00000
+ 106 -33.47199 1.00000 -33.47199 1.00000
+ 107 -33.46942 1.00000 -33.46942 1.00000
+ 108 -33.45377 1.00000 -33.45377 1.00000
+ 109 -33.45131 1.00000 -33.45131 1.00000
+ 110 -33.45130 1.00000 -33.45130 1.00000
+ 111 -33.45002 1.00000 -33.45002 1.00000
+ 112 -33.43922 1.00000 -33.43922 1.00000
+ 113 -33.43662 1.00000 -33.43662 1.00000
+ 114 -33.43657 1.00000 -33.43657 1.00000
+ 115 -33.43412 1.00000 -33.43412 1.00000
+ 116 -33.43323 1.00000 -33.43323 1.00000
+ 117 -33.43249 1.00000 -33.43249 1.00000
+ 118 -33.43076 1.00000 -33.43076 1.00000
+ 119 -33.42703 1.00000 -33.42703 1.00000
+ 120 -33.42388 1.00000 -33.42388 1.00000
+ 121 -33.42291 1.00000 -33.42291 1.00000
+ 122 -33.42018 1.00000 -33.42018 1.00000
+ 123 -33.41626 1.00000 -33.41626 1.00000
+ 124 -33.41247 1.00000 -33.41247 1.00000
+ 125 -33.40641 1.00000 -33.40641 1.00000
+ 126 -33.40416 1.00000 -33.40416 1.00000
+ 127 -33.40382 1.00000 -33.40382 1.00000
+ 128 -33.40260 1.00000 -33.40260 1.00000
+ 129 -33.40193 1.00000 -33.40193 1.00000
+ 130 -33.40162 1.00000 -33.40162 1.00000
+ 131 -33.39961 1.00000 -33.39961 1.00000
+ 132 -33.39272 1.00000 -33.39272 1.00000
+ 133 -33.39137 1.00000 -33.39137 1.00000
+ 134 -33.38991 1.00000 -33.38991 1.00000
+ 135 -33.38869 1.00000 -33.38869 1.00000
+ 136 -33.38829 1.00000 -33.38829 1.00000
+ 137 -33.38566 1.00000 -33.38566 1.00000
+ 138 -33.38048 1.00000 -33.38048 1.00000
+ 139 -33.37923 1.00000 -33.37923 1.00000
+ 140 -33.36632 1.00000 -33.36632 1.00000
+ 141 -33.36064 1.00000 -33.36064 1.00000
+ 142 -33.30010 1.00000 -33.30010 1.00000
+ 143 -33.29876 1.00000 -33.29876 1.00000
+ 144 -33.29823 1.00000 -33.29823 1.00000
+ 145 -33.29757 1.00000 -33.29757 1.00000
+ 146 -33.29431 1.00000 -33.29431 1.00000
+ 147 -33.29315 1.00000 -33.29315 1.00000
+ 148 -33.29159 1.00000 -33.29159 1.00000
+ 149 -33.29139 1.00000 -33.29139 1.00000
+ 150 -33.28600 1.00000 -33.28600 1.00000
+ 151 -33.28577 1.00000 -33.28577 1.00000
+ 152 -33.28575 1.00000 -33.28575 1.00000
+ 153 -33.28529 1.00000 -33.28529 1.00000
+ 154 -33.21071 1.00000 -33.21071 1.00000
+ 155 -33.21040 1.00000 -33.21040 1.00000
+ 156 -33.21007 1.00000 -33.21007 1.00000
+ 157 -33.20983 1.00000 -33.20983 1.00000
+ 158 -33.20282 1.00000 -33.20282 1.00000
+ 159 -33.20246 1.00000 -33.20246 1.00000
+ 160 -33.20210 1.00000 -33.20210 1.00000
+ 161 -33.20208 1.00000 -33.20208 1.00000
+ 162 -33.20067 1.00000 -33.20067 1.00000
+ 163 -33.20026 1.00000 -33.20026 1.00000
+ 164 -33.19377 1.00000 -33.19377 1.00000
+ 165 -33.19357 1.00000 -33.19357 1.00000
+ 166 -33.18821 1.00000 -33.18821 1.00000
+ 167 -33.18797 1.00000 -33.18797 1.00000
+ 168 -33.18792 1.00000 -33.18792 1.00000
+ 169 -33.18747 1.00000 -33.18747 1.00000
+ 170 -33.17969 1.00000 -33.17969 1.00000
+ 171 -33.17927 1.00000 -33.17927 1.00000
+ 172 -33.14712 1.00000 -33.14712 1.00000
+ 173 -33.14672 1.00000 -33.14672 1.00000
+ 174 -33.14445 1.00000 -33.14445 1.00000
+ 175 -33.14425 1.00000 -33.14425 1.00000
+ 176 -33.12531 1.00000 -33.12531 1.00000
+ 177 -33.12467 1.00000 -33.12467 1.00000
+ 178 -33.08551 1.00000 -33.08551 1.00000
+ 179 -33.08395 1.00000 -33.08395 1.00000
+ 180 -33.07704 1.00000 -33.07704 1.00000
+ 181 -33.07699 1.00000 -33.07699 1.00000
+ 182 -33.07008 1.00000 -33.07008 1.00000
+ 183 -33.06982 1.00000 -33.06982 1.00000
+ 184 -33.06941 1.00000 -33.06941 1.00000
+ 185 -33.06890 1.00000 -33.06890 1.00000
+ 186 -33.06704 1.00000 -33.06704 1.00000
+ 187 -33.06674 1.00000 -33.06674 1.00000
+ 188 -33.06175 1.00000 -33.06175 1.00000
+ 189 -33.06095 1.00000 -33.06095 1.00000
+ 190 -33.06061 1.00000 -33.06061 1.00000
+ 191 -33.05995 1.00000 -33.05995 1.00000
+ 192 -33.05883 1.00000 -33.05883 1.00000
+ 193 -33.05813 1.00000 -33.05813 1.00000
+ 194 -33.05222 1.00000 -33.05222 1.00000
+ 195 -33.05217 1.00000 -33.05217 1.00000
+ 196 -14.35776 1.00000 -14.35776 1.00000
+ 197 -13.94828 1.00000 -13.94828 1.00000
+ 198 -13.90348 1.00000 -13.90348 1.00000
+ 199 -13.87512 1.00000 -13.87512 1.00000
+ 200 -13.86984 1.00000 -13.86984 1.00000
+ 201 -13.83758 1.00000 -13.83758 1.00000
+ 202 -13.81536 1.00000 -13.81536 1.00000
+ 203 -13.80332 1.00000 -13.80332 1.00000
+ 204 -13.75583 1.00000 -13.75583 1.00000
+ 205 -13.72998 1.00000 -13.72998 1.00000
+ 206 -13.70504 1.00000 -13.70504 1.00000
+ 207 -13.70486 1.00000 -13.70486 1.00000
+ 208 -13.63966 1.00000 -13.63966 1.00000
+ 209 -13.57840 1.00000 -13.57840 1.00000
+ 210 -13.55724 1.00000 -13.55724 1.00000
+ 211 -13.54803 1.00000 -13.54803 1.00000
+ 212 -13.50278 1.00000 -13.50278 1.00000
+ 213 -13.44575 1.00000 -13.44575 1.00000
+ 214 -13.38486 1.00000 -13.38486 1.00000
+ 215 -13.36621 1.00000 -13.36621 1.00000
+ 216 -13.34474 1.00000 -13.34474 1.00000
+ 217 -13.33803 1.00000 -13.33803 1.00000
+ 218 -13.32679 1.00000 -13.32679 1.00000
+ 219 -13.32126 1.00000 -13.32126 1.00000
+ 220 -13.30633 1.00000 -13.30633 1.00000
+ 221 -13.30501 1.00000 -13.30501 1.00000
+ 222 -13.29829 1.00000 -13.29829 1.00000
+ 223 -13.28159 1.00000 -13.28159 1.00000
+ 224 -13.26126 1.00000 -13.26126 1.00000
+ 225 -13.24107 1.00000 -13.24107 1.00000
+ 226 -13.18521 1.00000 -13.18521 1.00000
+ 227 -13.18442 1.00000 -13.18442 1.00000
+ 228 -13.16593 1.00000 -13.16593 1.00000
+ 229 -13.14568 1.00000 -13.14568 1.00000
+ 230 -13.13807 1.00000 -13.13807 1.00000
+ 231 -13.13767 1.00000 -13.13767 1.00000
+ 232 -13.10594 1.00000 -13.10594 1.00000
+ 233 -13.09455 1.00000 -13.09455 1.00000
+ 234 -13.07893 1.00000 -13.07893 1.00000
+ 235 -13.07147 1.00000 -13.07147 1.00000
+ 236 -13.06134 1.00000 -13.06134 1.00000
+ 237 -13.05800 1.00000 -13.05800 1.00000
+ 238 -13.04967 1.00000 -13.04967 1.00000
+ 239 -12.98864 1.00000 -12.98864 1.00000
+ 240 -12.93605 1.00000 -12.93605 1.00000
+ 241 -12.93040 1.00000 -12.93040 1.00000
+ 242 -12.86599 1.00000 -12.86599 1.00000
+ 243 0.47606 1.00000 0.47606 1.00000
+ 244 0.49857 1.00000 0.49857 1.00000
+ 245 0.50555 1.00000 0.50555 1.00000
+ 246 0.61706 1.00000 0.61706 1.00000
+ 247 0.64877 1.00000 0.64877 1.00000
+ 248 1.00337 1.00000 1.00337 1.00000
+ 249 1.00991 1.00000 1.00991 1.00000
+ 250 1.01434 1.00000 1.01434 1.00000
+ 251 1.25364 1.00000 1.25364 1.00000
+ 252 1.26818 1.00000 1.26818 1.00000
+ 253 1.40659 1.00000 1.40659 1.00000
+ 254 1.41521 1.00000 1.41521 1.00000
+ 255 1.42621 1.00000 1.42621 1.00000
+ 256 1.52732 1.00000 1.52732 1.00000
+ 257 1.53362 1.00000 1.53362 1.00000
+ 258 1.56590 1.00000 1.56590 1.00000
+ 259 1.58162 1.00000 1.58162 1.00000
+ 260 1.62485 1.00000 1.62485 1.00000
+ 261 1.63634 1.00000 1.63634 1.00000
+ 262 1.64383 1.00000 1.64383 1.00000
+ 263 1.65086 1.00000 1.65086 1.00000
+ 264 1.69163 1.00000 1.69163 1.00000
+ 265 1.70441 1.00000 1.70441 1.00000
+ 266 1.70750 1.00000 1.70750 1.00000
+ 267 1.74283 1.00000 1.74283 1.00000
+ 268 1.76446 1.00000 1.76446 1.00000
+ 269 1.79179 1.00000 1.79179 1.00000
+ 270 1.79715 1.00000 1.79715 1.00000
+ 271 1.84366 1.00000 1.84366 1.00000
+ 272 1.85380 1.00000 1.85380 1.00000
+ 273 1.90313 1.00000 1.90313 1.00000
+ 274 1.92348 1.00000 1.92348 1.00000
+ 275 1.93108 1.00000 1.93108 1.00000
+ 276 2.03519 1.00000 2.03519 1.00000
+ 277 2.11744 1.00000 2.11744 1.00000
+ 278 2.11957 1.00000 2.11957 1.00000
+ 279 2.17058 1.00000 2.17058 1.00000
+ 280 2.21806 1.00000 2.21806 1.00000
+ 281 2.26369 1.00000 2.26369 1.00000
+ 282 2.27256 1.00000 2.27256 1.00000
+ 283 2.30534 1.00000 2.30534 1.00000
+ 284 2.40945 1.00000 2.40945 1.00000
+ 285 2.46181 1.00000 2.46181 1.00000
+ 286 2.49522 1.00000 2.49522 1.00000
+ 287 2.50842 1.00000 2.50842 1.00000
+ 288 2.55890 1.00000 2.55890 1.00000
+ 289 2.57325 1.00000 2.57325 1.00000
+ 290 2.58122 1.00000 2.58122 1.00000
+ 291 2.67118 1.00000 2.67118 1.00000
+ 292 2.67616 1.00000 2.67616 1.00000
+ 293 2.74041 1.00000 2.74041 1.00000
+ 294 2.78063 1.00000 2.78063 1.00000
+ 295 2.81373 1.00000 2.81373 1.00000
+ 296 2.89189 1.00000 2.89189 1.00000
+ 297 2.90055 1.00000 2.90055 1.00000
+ 298 2.93804 1.00000 2.93804 1.00000
+ 299 3.01296 1.00000 3.01296 1.00000
+ 300 3.05283 1.00000 3.05283 1.00000
+ 301 3.06783 1.00000 3.06783 1.00000
+ 302 3.18135 1.00000 3.18135 1.00000
+ 303 3.25098 1.00000 3.25098 1.00000
+ 304 3.29983 1.00000 3.29983 1.00000
+ 305 3.41497 1.00000 3.41497 1.00000
+ 306 3.42285 1.00000 3.42285 1.00000
+ 307 3.45714 1.00000 3.45714 1.00000
+ 308 3.47064 1.00000 3.47064 1.00000
+ 309 3.48126 1.00000 3.48126 1.00000
+ 310 3.60701 1.00000 3.60701 1.00000
+ 311 3.62535 1.00000 3.62535 1.00000
+ 312 3.63901 1.00000 3.63901 1.00000
+ 313 3.78696 1.00000 3.78696 1.00000
+ 314 3.98960 1.00000 3.98960 1.00000
+ 315 4.01425 1.00000 4.01425 1.00000
+ 316 4.04140 1.00000 4.04140 1.00000
+ 317 4.09135 1.00000 4.09135 1.00000
+ 318 4.11030 1.00000 4.11030 1.00000
+ 319 4.12232 1.00000 4.12232 1.00000
+ 320 4.13669 1.00000 4.13669 1.00000
+ 321 4.15491 1.00000 4.15491 1.00000
+ 322 4.16809 1.00000 4.16809 1.00000
+ 323 4.17395 1.00000 4.17395 1.00000
+ 324 4.20440 1.00000 4.20440 1.00000
+ 325 4.22450 1.00000 4.22450 1.00000
+ 326 4.25999 1.00000 4.25999 1.00000
+ 327 4.26788 1.00000 4.26788 1.00000
+ 328 4.31372 1.00000 4.31372 1.00000
+ 329 4.38295 1.00000 4.38295 1.00000
+ 330 4.38507 1.00000 4.38507 1.00000
+ 331 4.39130 1.00000 4.39130 1.00000
+ 332 4.39133 1.00000 4.39133 1.00000
+ 333 4.41457 1.00000 4.41457 1.00000
+ 334 4.42347 1.00000 4.42347 1.00000
+ 335 4.42615 1.00000 4.42615 1.00000
+ 336 4.46241 1.00000 4.46241 1.00000
+ 337 4.46551 1.00000 4.46551 1.00000
+ 338 4.48369 1.00000 4.48369 1.00000
+ 339 4.50445 1.00000 4.50445 1.00000
+ 340 4.50902 1.00000 4.50902 1.00000
+ 341 4.54561 1.00000 4.54561 1.00000
+ 342 4.56041 1.00000 4.56041 1.00000
+ 343 4.56580 1.00000 4.56580 1.00000
+ 344 4.58702 1.00000 4.58702 1.00000
+ 345 4.59799 1.00000 4.59799 1.00000
+ 346 4.60637 1.00000 4.60637 1.00000
+ 347 4.60995 1.00000 4.60995 1.00000
+ 348 4.61194 1.00000 4.61194 1.00000
+ 349 4.63083 1.00000 4.63083 1.00000
+ 350 4.66941 1.00000 4.66941 1.00000
+ 351 4.68357 1.00000 4.68357 1.00000
+ 352 4.70999 1.00000 4.70999 1.00000
+ 353 4.73183 1.00000 4.73183 1.00000
+ 354 4.74258 1.00000 4.74258 1.00000
+ 355 4.78684 1.00000 4.78684 1.00000
+ 356 4.79810 1.00000 4.79810 1.00000
+ 357 4.80655 1.00000 4.80655 1.00000
+ 358 4.80827 1.00000 4.80827 1.00000
+ 359 4.83268 1.00000 4.83268 1.00000
+ 360 4.86000 1.00000 4.86000 1.00000
+ 361 4.87264 1.00000 4.87264 1.00000
+ 362 4.89927 1.00000 4.89927 1.00000
+ 363 4.97558 1.00000 4.97558 1.00000
+ 364 4.98527 1.00000 4.98527 1.00000
+ 365 4.99755 1.00000 4.99755 1.00000
+ 366 5.00515 1.00000 5.00515 1.00000
+ 367 5.01202 1.00000 5.01202 1.00000
+ 368 5.04523 1.00000 5.04523 1.00000
+ 369 5.06449 1.00000 5.06449 1.00000
+ 370 5.11881 1.00000 5.11881 1.00000
+ 371 5.13094 1.00000 5.13094 1.00000
+ 372 5.13819 1.00000 5.13819 1.00000
+ 373 5.23098 0.99999 5.23098 0.99999
+ 374 5.25205 0.99999 5.25205 0.99999
+ 375 5.26417 0.99999 5.26417 0.99999
+ 376 5.27642 0.99999 5.27642 0.99999
+ 377 5.32270 0.99998 5.32270 0.99998
+ 378 5.32318 0.99998 5.32318 0.99998
+ 379 5.36638 0.99998 5.36638 0.99998
+ 380 5.44965 0.99995 5.44965 0.99995
+ 381 5.48801 0.99992 5.48801 0.99992
+ 382 5.52070 0.99989 5.52070 0.99989
+ 383 5.53578 0.99987 5.53578 0.99987
+ 384 7.19862 0.00047 7.19862 0.00047
+ 385 9.51298 0.00000 9.51298 0.00000
+ 386 10.79544 0.00000 10.79544 0.00000
+ 387 10.89788 0.00000 10.89788 0.00000
+ 388 11.02113 0.00000 11.02113 0.00000
+ 389 11.69476 0.00000 11.69476 0.00000
+ 390 12.10231 0.00000 12.10231 0.00000
+ 391 12.20954 0.00000 12.20954 0.00000
+ 392 12.38407 0.00000 12.38407 0.00000
+ 393 12.44717 0.00000 12.44717 0.00000
+ 394 12.49966 0.00000 12.49966 0.00000
+ 395 12.56976 0.00000 12.56976 0.00000
+ 396 12.57664 0.00000 12.57664 0.00000
+ 397 12.62252 0.00000 12.62252 0.00000
+ 398 12.83791 0.00000 12.83791 0.00000
+ 399 12.85812 0.00000 12.85812 0.00000
+ 400 13.04765 0.00000 13.04765 0.00000
+ 401 13.21085 0.00000 13.21085 0.00000
+ 402 13.23440 0.00000 13.23440 0.00000
+ 403 13.52167 0.00000 13.52167 0.00000
+ 404 13.61484 0.00000 13.61484 0.00000
+ 405 13.77098 0.00000 13.77098 0.00000
+ 406 13.83775 0.00000 13.83775 0.00000
+ 407 13.84582 0.00000 13.84582 0.00000
+ 408 14.01496 0.00000 14.01496 0.00000
+ 409 14.02296 0.00000 14.02296 0.00000
+ 410 14.03663 0.00000 14.03663 0.00000
+ 411 14.11925 0.00000 14.11925 0.00000
+ 412 14.21523 0.00000 14.21523 0.00000
+ 413 14.42368 0.00000 14.42368 0.00000
+ 414 14.43780 0.00000 14.43780 0.00000
+ 415 14.45430 0.00000 14.45430 0.00000
+ 416 14.62569 0.00000 14.62569 0.00000
+ 417 14.65391 0.00000 14.65391 0.00000
+ 418 14.82527 0.00000 14.82527 0.00000
+ 419 14.84029 0.00000 14.84029 0.00000
+ 420 14.96194 0.00000 14.96194 0.00000
+ 421 15.01216 0.00000 15.01216 0.00000
+ 422 15.01239 0.00000 15.01239 0.00000
+ 423 15.11063 0.00000 15.11063 0.00000
+ 424 15.18271 0.00000 15.18271 0.00000
+ 425 15.22000 0.00000 15.22000 0.00000
+ 426 15.33605 0.00000 15.33605 0.00000
+ 427 15.42804 0.00000 15.42804 0.00000
+ 428 15.46024 0.00000 15.46024 0.00000
+ 429 15.46727 0.00000 15.46727 0.00000
+ 430 15.50774 0.00000 15.50774 0.00000
+ 431 15.56394 0.00000 15.56394 0.00000
+ 432 15.63502 0.00000 15.63502 0.00000
+ 433 15.75534 0.00000 15.75534 0.00000
+ 434 15.88081 0.00000 15.88081 0.00000
+ 435 15.89768 0.00000 15.89768 0.00000
+ 436 15.98263 0.00000 15.98263 0.00000
+ 437 16.02586 0.00000 16.02586 0.00000
+ 438 16.23152 0.00000 16.23152 0.00000
+ 439 16.24996 0.00000 16.24996 0.00000
+ 440 16.32153 0.00000 16.32153 0.00000
+ 441 16.34741 0.00000 16.34741 0.00000
+ 442 16.36966 0.00000 16.36966 0.00000
+ 443 16.38116 0.00000 16.38116 0.00000
+ 444 16.41667 0.00000 16.41667 0.00000
+ 445 16.42288 0.00000 16.42288 0.00000
+ 446 16.48598 0.00000 16.48598 0.00000
+ 447 16.54516 0.00000 16.54516 0.00000
+ 448 16.56631 0.00000 16.56631 0.00000
+ 449 16.57105 0.00000 16.57105 0.00000
+ 450 16.68283 0.00000 16.68283 0.00000
+ 451 16.69910 0.00000 16.69910 0.00000
+ 452 16.72496 0.00000 16.72496 0.00000
+ 453 16.82893 0.00000 16.82893 0.00000
+ 454 16.88484 0.00000 16.88484 0.00000
+ 455 16.96181 0.00000 16.96181 0.00000
+ 456 17.04518 0.00000 17.04518 0.00000
+ 457 17.09334 0.00000 17.09334 0.00000
+ 458 17.14906 0.00000 17.14906 0.00000
+ 459 17.15481 0.00000 17.15481 0.00000
+ 460 17.19431 0.00000 17.19431 0.00000
+ 461 17.21536 0.00000 17.21536 0.00000
+ 462 17.31800 0.00000 17.31800 0.00000
+ 463 17.32945 0.00000 17.32945 0.00000
+ 464 17.34992 0.00000 17.34991 0.00000
+
+Fermi level: 6.43226
+
+Gap: 1.663 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02363 -0.00283 -0.00591
+ 1 Mg 0.00256 -0.01644 -0.00117
+ 2 Mg 0.01327 -0.01177 -0.00127
+ 3 Mg -0.00134 0.00707 -0.01450
+ 4 Mg -0.00256 0.01644 0.00117
+ 5 Mg -0.00154 0.02009 0.01446
+ 6 Mg -0.02363 0.00283 0.00591
+ 7 Mg 0.01326 -0.00074 0.02275
+ 8 Mg -0.00765 -0.02164 -0.00938
+ 9 Mg 0.00134 -0.00707 0.01450
+ 10 Mg -0.00270 -0.00580 0.00317
+ 11 Mg -0.01327 0.01177 0.00127
+ 12 Mg 0.00005 -0.00176 -0.00074
+ 13 Mg -0.00545 0.00443 0.00132
+ 14 Mg -0.01128 0.01559 -0.01566
+ 15 Mg -0.00754 -0.00836 -0.02189
+ 16 Mg -0.01240 0.00088 -0.02323
+ 17 Mg 0.01600 0.00952 -0.01596
+ 18 Mg 0.00455 0.02281 0.01522
+ 19 Mg 0.01224 0.00915 0.01930
+ 20 Mg 0.01054 0.00732 0.02133
+ 21 Mg 0.03538 -0.01369 -0.03992
+ 22 Mg 0.00020 0.00180 0.00061
+ 23 Mg 0.00470 0.01481 -0.00866
+ 24 Mg -0.02481 0.03346 -0.03469
+ 25 Mg 0.04727 0.02767 -0.00571
+ 26 Mg -0.00192 0.01655 0.00082
+ 27 Mg -0.01224 -0.00915 -0.01930
+ 28 Mg -0.00455 -0.02281 -0.01522
+ 29 Mg 0.01240 -0.00088 0.02323
+ 30 Mg 0.00754 0.00836 0.02189
+ 31 Mg 0.01128 -0.01559 0.01566
+ 32 Mg 0.01313 -0.00508 0.00799
+ 33 Mg -0.04727 -0.02767 0.00571
+ 34 Mg 0.02481 -0.03346 0.03469
+ 35 Mg -0.00020 -0.00180 -0.00061
+ 36 Mg -0.03538 0.01369 0.03992
+ 37 Mg -0.01054 -0.00732 -0.02133
+ 38 Mg 0.00765 0.02164 0.00938
+ 39 Mg -0.01326 0.00074 -0.02275
+ 40 Mg 0.00192 -0.01655 -0.00082
+ 41 Mg 0.00154 -0.02009 -0.01446
+ 42 Mg 0.00545 -0.00443 -0.00132
+ 43 Mg -0.00005 0.00176 0.00074
+ 44 Mg -0.01313 0.00508 -0.00799
+ 45 Mg 0.00270 0.00580 -0.00317
+ 46 Mg -0.01600 -0.00952 0.01596
+ 47 Mg -0.00470 -0.01481 0.00866
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.02753 0.01156 -0.01712
+ 50 O -0.01999 -0.00504 0.00022
+ 51 O 0.00305 -0.00958 0.00121
+ 52 O 0.03949 0.00964 -0.01654
+ 53 O 0.01549 0.00262 -0.00855
+ 54 O 0.00000 -0.00000 0.00000
+ 55 O 0.01108 -0.02543 0.00109
+ 56 O -0.03949 -0.00964 0.01654
+ 57 O 0.00032 0.02199 -0.00592
+ 58 O 0.06851 0.01158 -0.03782
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O -0.00181 0.02700 -0.00621
+ 61 O 0.01999 0.00504 -0.00022
+ 62 O 0.01063 -0.02014 -0.00013
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O -0.02753 -0.01156 0.01712
+ 65 O 0.01271 0.00215 -0.00702
+ 66 O 0.00181 -0.02700 0.00621
+ 67 O 0.00566 0.00667 0.01229
+ 68 O -0.00576 0.00917 0.01060
+ 69 O -0.00305 0.00958 -0.00121
+ 70 O -0.00853 -0.00144 0.00471
+ 71 O -0.01108 0.02543 -0.00109
+ 72 O 0.01064 0.03392 0.02966
+ 73 O -0.00933 -0.01172 -0.00227
+ 74 O -0.01549 -0.00262 0.00855
+ 75 O 0.03088 -0.00169 -0.01512
+ 76 O -0.00000 -0.00000 -0.00000
+ 77 O 0.03588 0.00310 -0.02507
+ 78 O 0.00933 0.01172 0.00227
+ 79 O -0.01064 -0.03392 -0.02966
+ 80 O -0.06851 -0.01158 0.03782
+ 81 O -0.00191 0.00978 -0.00184
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.01145 -0.00027 0.01713
+ 84 O 0.00576 -0.00917 -0.01060
+ 85 O -0.00566 -0.00667 -0.01229
+ 86 O 0.00000 -0.00000 0.00000
+ 87 O -0.01271 -0.00215 0.00702
+ 88 O 0.01145 0.00027 -0.01713
+ 89 O -0.01063 0.02014 0.00013
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.00853 0.00144 -0.00471
+ 92 O -0.03588 -0.00310 0.02507
+ 93 O -0.00032 -0.02199 0.00592
+ 94 O -0.03088 0.00169 0.01512
+ 95 O 0.00191 -0.00978 0.00184
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO O OMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.270502 0.130430 7.774206 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.570043 -2.168542 7.110814 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.186367 5.260677 7.784417 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.407822 2.905294 7.054521 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.851318 0.134919 7.833204 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.662113 0.577829 6.327867 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.551777 -2.164054 7.169812 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.004594 -1.726644 5.727361 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.487071 -1.279169 4.264932 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.029629 5.229199 7.889496 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.616254 5.668641 6.468165 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.748917 2.873815 7.159601 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.833907 3.357665 5.665284 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.804063 3.754756 4.266309 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.474062 0.516601 6.451168 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.899454 0.958806 4.995547 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.745336 1.430851 3.540924 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.209967 -1.714738 5.702351 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.582705 -1.332825 4.270276 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006427 -0.807857 2.813687 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568327 5.675255 6.390009 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.153055 6.242198 5.323979 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.538205 6.530978 3.549704 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325609 3.309356 5.737132 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.885562 3.472373 4.478741 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.183789 3.990468 2.767435 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.026642 1.009709 4.976153 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443877 1.388892 3.590892 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.854746 1.913861 2.134303 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.182786 -0.849816 2.863655 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.537996 -0.377771 1.409032 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.036611 0.064435 -0.046589 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.222094 6.116902 4.990270 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.902515 6.758683 3.637144 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.166837 7.276778 1.925838 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.256930 4.218174 2.854875 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.871781 4.506954 1.080600 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.849602 5.073896 0.014570 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.924521 1.860204 2.139647 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442045 2.307679 0.677218 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.723161 -0.428673 1.428426 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.099563 0.003206 0.076712 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.227014 6.994395 2.138270 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.552632 7.391486 0.739295 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.808983 4.632249 1.414309 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.334979 5.080510 -0.063586 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.539835 2.295773 0.702228 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705468 7.439795 0.667447 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302525 -0.212489 4.630047 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.496239 7.775970 3.933117 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.291971 4.961484 4.562199 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.066544 2.612865 3.935984 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.782761 -0.132311 4.583241 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.755042 7.571627 3.868560 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.964533 8.136286 2.468595 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.255919 8.525655 1.125844 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.522216 4.972015 4.517046 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057490 2.769099 3.869930 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.534838 2.973182 2.471462 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.076045 3.510369 1.075828 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865074 0.793524 1.774531 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.827340 1.154031 0.382066 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.661236 7.980052 2.534649 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.954562 8.735975 0.945721 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.677304 6.391562 8.143041 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.573246 5.787668 1.842380 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.017752 6.246503 0.354588 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.473767 3.177525 2.536018 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.041929 3.584958 1.173616 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.591032 1.302340 8.239938 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.220211 0.713346 1.821338 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.700794 1.227235 0.358038 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.501001 6.367288 8.246118 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.283870 6.832152 6.704080 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.676796 7.164193 5.230963 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.240941 5.777136 1.887533 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.844817 6.196395 0.507482 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.474693 1.281262 7.997248 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.197597 1.742930 6.800977 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.673287 2.013176 5.458858 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.389889 -0.572996 6.022513 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.962758 6.853231 6.946769 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.357320 7.238782 5.328751 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.299027 4.502649 6.049991 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.063550 1.767205 6.697899 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.537194 2.223497 5.278735 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.736657 -0.646200 6.046541 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.873909 4.552756 5.897097 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:21:24 45.947792 -3.52 -0.0000
+iter: 2 19:21:29 45.947453 -4.53 -3.61 -0.0000
+iter: 3 19:21:33 45.947517c -5.55 -3.61 -0.0000
+iter: 4 19:21:38 45.948018c -5.55 -3.64 -0.0000
+iter: 5 19:21:42 45.948054c -5.87 -3.96 +0.0000
+iter: 6 19:21:47 45.948077c -6.38 -4.20c +0.0000
+iter: 7 19:21:51 45.948080c -7.27 -4.57c +0.0000
+iter: 8 19:21:56 45.948089c -7.06 -4.57c +0.0000
+iter: 9 19:22:00 45.948085c -7.48c -4.94c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (1.634476, -9.327714, 0.104709) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1308.420331
+Potential: +1818.777447
+External: +0.000000
+XC: -473.261335
+Entropy (-ST): -0.001847
+Local: +8.853229
+SIC: +0.000000
+--------------------------
+Free energy: +45.947162
+Extrapolated: +45.948085
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.28310 1.00000 -71.28310 1.00000
+ 1 -66.99047 1.00000 -66.99047 1.00000
+ 2 -66.99040 1.00000 -66.99040 1.00000
+ 3 -66.94128 1.00000 -66.94128 1.00000
+ 4 -66.94069 1.00000 -66.94069 1.00000
+ 5 -66.94059 1.00000 -66.94059 1.00000
+ 6 -66.94003 1.00000 -66.94003 1.00000
+ 7 -66.82294 1.00000 -66.82294 1.00000
+ 8 -66.82211 1.00000 -66.82211 1.00000
+ 9 -66.82193 1.00000 -66.82193 1.00000
+ 10 -66.82166 1.00000 -66.82166 1.00000
+ 11 -66.78963 1.00000 -66.78963 1.00000
+ 12 -66.78852 1.00000 -66.78852 1.00000
+ 13 -66.78762 1.00000 -66.78762 1.00000
+ 14 -66.78691 1.00000 -66.78691 1.00000
+ 15 -66.76701 1.00000 -66.76701 1.00000
+ 16 -66.76682 1.00000 -66.76682 1.00000
+ 17 -66.76627 1.00000 -66.76627 1.00000
+ 18 -66.76626 1.00000 -66.76626 1.00000
+ 19 -66.68329 1.00000 -66.68329 1.00000
+ 20 -66.68273 1.00000 -66.68273 1.00000
+ 21 -66.68085 1.00000 -66.68085 1.00000
+ 22 -66.68058 1.00000 -66.68058 1.00000
+ 23 -66.67834 1.00000 -66.67834 1.00000
+ 24 -66.67784 1.00000 -66.67784 1.00000
+ 25 -66.67743 1.00000 -66.67743 1.00000
+ 26 -66.67735 1.00000 -66.67735 1.00000
+ 27 -66.67133 1.00000 -66.67133 1.00000
+ 28 -66.66985 1.00000 -66.66985 1.00000
+ 29 -66.66969 1.00000 -66.66969 1.00000
+ 30 -66.66843 1.00000 -66.66843 1.00000
+ 31 -66.54286 1.00000 -66.54286 1.00000
+ 32 -66.54248 1.00000 -66.54248 1.00000
+ 33 -66.54196 1.00000 -66.54196 1.00000
+ 34 -66.54194 1.00000 -66.54194 1.00000
+ 35 -66.47290 1.00000 -66.47290 1.00000
+ 36 -66.47240 1.00000 -66.47240 1.00000
+ 37 -66.47206 1.00000 -66.47206 1.00000
+ 38 -66.47196 1.00000 -66.47196 1.00000
+ 39 -66.46218 1.00000 -66.46218 1.00000
+ 40 -66.46195 1.00000 -66.46195 1.00000
+ 41 -66.41452 1.00000 -66.41452 1.00000
+ 42 -66.41424 1.00000 -66.41424 1.00000
+ 43 -66.33474 1.00000 -66.33474 1.00000
+ 44 -66.33469 1.00000 -66.33469 1.00000
+ 45 -66.32785 1.00000 -66.32785 1.00000
+ 46 -66.32720 1.00000 -66.32720 1.00000
+ 47 -66.32525 1.00000 -66.32525 1.00000
+ 48 -66.32511 1.00000 -66.32511 1.00000
+ 49 -38.01565 1.00000 -38.01565 1.00000
+ 50 -38.00839 1.00000 -38.00839 1.00000
+ 51 -38.00045 1.00000 -38.00045 1.00000
+ 52 -33.80695 1.00000 -33.80695 1.00000
+ 53 -33.80541 1.00000 -33.80541 1.00000
+ 54 -33.75749 1.00000 -33.75749 1.00000
+ 55 -33.75519 1.00000 -33.75519 1.00000
+ 56 -33.75441 1.00000 -33.75441 1.00000
+ 57 -33.75436 1.00000 -33.75436 1.00000
+ 58 -33.70100 1.00000 -33.70100 1.00000
+ 59 -33.70083 1.00000 -33.70083 1.00000
+ 60 -33.69807 1.00000 -33.69807 1.00000
+ 61 -33.69716 1.00000 -33.69716 1.00000
+ 62 -33.65646 1.00000 -33.65646 1.00000
+ 63 -33.65391 1.00000 -33.65391 1.00000
+ 64 -33.65324 1.00000 -33.65324 1.00000
+ 65 -33.65301 1.00000 -33.65301 1.00000
+ 66 -33.65257 1.00000 -33.65257 1.00000
+ 67 -33.65170 1.00000 -33.65170 1.00000
+ 68 -33.65059 1.00000 -33.65059 1.00000
+ 69 -33.64710 1.00000 -33.64710 1.00000
+ 70 -33.58847 1.00000 -33.58847 1.00000
+ 71 -33.58574 1.00000 -33.58574 1.00000
+ 72 -33.58372 1.00000 -33.58372 1.00000
+ 73 -33.58078 1.00000 -33.58078 1.00000
+ 74 -33.57678 1.00000 -33.57678 1.00000
+ 75 -33.56921 1.00000 -33.56921 1.00000
+ 76 -33.55685 1.00000 -33.55685 1.00000
+ 77 -33.55191 1.00000 -33.55191 1.00000
+ 78 -33.54998 1.00000 -33.54998 1.00000
+ 79 -33.54818 1.00000 -33.54818 1.00000
+ 80 -33.54811 1.00000 -33.54811 1.00000
+ 81 -33.54798 1.00000 -33.54798 1.00000
+ 82 -33.54743 1.00000 -33.54743 1.00000
+ 83 -33.54737 1.00000 -33.54737 1.00000
+ 84 -33.54516 1.00000 -33.54516 1.00000
+ 85 -33.54311 1.00000 -33.54311 1.00000
+ 86 -33.53241 1.00000 -33.53241 1.00000
+ 87 -33.52855 1.00000 -33.52855 1.00000
+ 88 -33.52767 1.00000 -33.52767 1.00000
+ 89 -33.52273 1.00000 -33.52273 1.00000
+ 90 -33.52226 1.00000 -33.52226 1.00000
+ 91 -33.51816 1.00000 -33.51816 1.00000
+ 92 -33.51515 1.00000 -33.51515 1.00000
+ 93 -33.51473 1.00000 -33.51473 1.00000
+ 94 -33.50860 1.00000 -33.50860 1.00000
+ 95 -33.50365 1.00000 -33.50365 1.00000
+ 96 -33.49815 1.00000 -33.49815 1.00000
+ 97 -33.49494 1.00000 -33.49494 1.00000
+ 98 -33.49435 1.00000 -33.49435 1.00000
+ 99 -33.49263 1.00000 -33.49263 1.00000
+ 100 -33.49227 1.00000 -33.49227 1.00000
+ 101 -33.48968 1.00000 -33.48968 1.00000
+ 102 -33.48340 1.00000 -33.48340 1.00000
+ 103 -33.48265 1.00000 -33.48265 1.00000
+ 104 -33.48155 1.00000 -33.48155 1.00000
+ 105 -33.48131 1.00000 -33.48131 1.00000
+ 106 -33.46553 1.00000 -33.46553 1.00000
+ 107 -33.46251 1.00000 -33.46251 1.00000
+ 108 -33.45144 1.00000 -33.45144 1.00000
+ 109 -33.44739 1.00000 -33.44739 1.00000
+ 110 -33.44613 1.00000 -33.44613 1.00000
+ 111 -33.44583 1.00000 -33.44583 1.00000
+ 112 -33.43779 1.00000 -33.43779 1.00000
+ 113 -33.43737 1.00000 -33.43737 1.00000
+ 114 -33.43684 1.00000 -33.43684 1.00000
+ 115 -33.43157 1.00000 -33.43157 1.00000
+ 116 -33.43144 1.00000 -33.43144 1.00000
+ 117 -33.43103 1.00000 -33.43103 1.00000
+ 118 -33.42939 1.00000 -33.42939 1.00000
+ 119 -33.42618 1.00000 -33.42618 1.00000
+ 120 -33.42287 1.00000 -33.42287 1.00000
+ 121 -33.42150 1.00000 -33.42150 1.00000
+ 122 -33.41637 1.00000 -33.41637 1.00000
+ 123 -33.41542 1.00000 -33.41542 1.00000
+ 124 -33.40935 1.00000 -33.40935 1.00000
+ 125 -33.40918 1.00000 -33.40918 1.00000
+ 126 -33.40587 1.00000 -33.40587 1.00000
+ 127 -33.40166 1.00000 -33.40166 1.00000
+ 128 -33.39967 1.00000 -33.39967 1.00000
+ 129 -33.39835 1.00000 -33.39835 1.00000
+ 130 -33.39811 1.00000 -33.39811 1.00000
+ 131 -33.39755 1.00000 -33.39755 1.00000
+ 132 -33.39478 1.00000 -33.39478 1.00000
+ 133 -33.39061 1.00000 -33.39061 1.00000
+ 134 -33.38976 1.00000 -33.38976 1.00000
+ 135 -33.38727 1.00000 -33.38727 1.00000
+ 136 -33.38706 1.00000 -33.38706 1.00000
+ 137 -33.38446 1.00000 -33.38446 1.00000
+ 138 -33.38391 1.00000 -33.38391 1.00000
+ 139 -33.38329 1.00000 -33.38329 1.00000
+ 140 -33.37516 1.00000 -33.37516 1.00000
+ 141 -33.36959 1.00000 -33.36959 1.00000
+ 142 -33.28452 1.00000 -33.28452 1.00000
+ 143 -33.28325 1.00000 -33.28325 1.00000
+ 144 -33.28283 1.00000 -33.28283 1.00000
+ 145 -33.28201 1.00000 -33.28201 1.00000
+ 146 -33.27877 1.00000 -33.27877 1.00000
+ 147 -33.27756 1.00000 -33.27756 1.00000
+ 148 -33.27600 1.00000 -33.27600 1.00000
+ 149 -33.27590 1.00000 -33.27590 1.00000
+ 150 -33.27145 1.00000 -33.27145 1.00000
+ 151 -33.27117 1.00000 -33.27117 1.00000
+ 152 -33.27116 1.00000 -33.27116 1.00000
+ 153 -33.27067 1.00000 -33.27067 1.00000
+ 154 -33.22012 1.00000 -33.22012 1.00000
+ 155 -33.21979 1.00000 -33.21979 1.00000
+ 156 -33.21945 1.00000 -33.21945 1.00000
+ 157 -33.21922 1.00000 -33.21922 1.00000
+ 158 -33.21263 1.00000 -33.21263 1.00000
+ 159 -33.21232 1.00000 -33.21232 1.00000
+ 160 -33.21195 1.00000 -33.21195 1.00000
+ 161 -33.21186 1.00000 -33.21186 1.00000
+ 162 -33.20915 1.00000 -33.20915 1.00000
+ 163 -33.20882 1.00000 -33.20882 1.00000
+ 164 -33.20233 1.00000 -33.20233 1.00000
+ 165 -33.20214 1.00000 -33.20214 1.00000
+ 166 -33.19688 1.00000 -33.19688 1.00000
+ 167 -33.19664 1.00000 -33.19664 1.00000
+ 168 -33.19660 1.00000 -33.19660 1.00000
+ 169 -33.19615 1.00000 -33.19615 1.00000
+ 170 -33.18744 1.00000 -33.18744 1.00000
+ 171 -33.18702 1.00000 -33.18702 1.00000
+ 172 -33.16072 1.00000 -33.16072 1.00000
+ 173 -33.16030 1.00000 -33.16030 1.00000
+ 174 -33.15751 1.00000 -33.15751 1.00000
+ 175 -33.15733 1.00000 -33.15733 1.00000
+ 176 -33.13819 1.00000 -33.13819 1.00000
+ 177 -33.13758 1.00000 -33.13758 1.00000
+ 178 -33.08300 1.00000 -33.08300 1.00000
+ 179 -33.08130 1.00000 -33.08130 1.00000
+ 180 -33.07961 1.00000 -33.07961 1.00000
+ 181 -33.07958 1.00000 -33.07958 1.00000
+ 182 -33.07012 1.00000 -33.07012 1.00000
+ 183 -33.07007 1.00000 -33.07007 1.00000
+ 184 -33.06712 1.00000 -33.06712 1.00000
+ 185 -33.06700 1.00000 -33.06700 1.00000
+ 186 -33.06636 1.00000 -33.06636 1.00000
+ 187 -33.06603 1.00000 -33.06603 1.00000
+ 188 -33.06495 1.00000 -33.06495 1.00000
+ 189 -33.06388 1.00000 -33.06388 1.00000
+ 190 -33.05875 1.00000 -33.05875 1.00000
+ 191 -33.05784 1.00000 -33.05784 1.00000
+ 192 -33.05659 1.00000 -33.05659 1.00000
+ 193 -33.05585 1.00000 -33.05585 1.00000
+ 194 -33.04988 1.00000 -33.04988 1.00000
+ 195 -33.04983 1.00000 -33.04983 1.00000
+ 196 -14.35880 1.00000 -14.35880 1.00000
+ 197 -13.94720 1.00000 -13.94720 1.00000
+ 198 -13.90366 1.00000 -13.90366 1.00000
+ 199 -13.87951 1.00000 -13.87951 1.00000
+ 200 -13.86759 1.00000 -13.86759 1.00000
+ 201 -13.83922 1.00000 -13.83922 1.00000
+ 202 -13.81712 1.00000 -13.81712 1.00000
+ 203 -13.80232 1.00000 -13.80232 1.00000
+ 204 -13.76158 1.00000 -13.76158 1.00000
+ 205 -13.72902 1.00000 -13.72902 1.00000
+ 206 -13.70240 1.00000 -13.70240 1.00000
+ 207 -13.70175 1.00000 -13.70175 1.00000
+ 208 -13.64014 1.00000 -13.64014 1.00000
+ 209 -13.58083 1.00000 -13.58083 1.00000
+ 210 -13.55804 1.00000 -13.55804 1.00000
+ 211 -13.54777 1.00000 -13.54777 1.00000
+ 212 -13.50224 1.00000 -13.50224 1.00000
+ 213 -13.44695 1.00000 -13.44695 1.00000
+ 214 -13.38588 1.00000 -13.38588 1.00000
+ 215 -13.36754 1.00000 -13.36754 1.00000
+ 216 -13.34526 1.00000 -13.34526 1.00000
+ 217 -13.34031 1.00000 -13.34031 1.00000
+ 218 -13.32891 1.00000 -13.32891 1.00000
+ 219 -13.32358 1.00000 -13.32358 1.00000
+ 220 -13.30683 1.00000 -13.30683 1.00000
+ 221 -13.30630 1.00000 -13.30630 1.00000
+ 222 -13.30120 1.00000 -13.30120 1.00000
+ 223 -13.28355 1.00000 -13.28355 1.00000
+ 224 -13.26418 1.00000 -13.26418 1.00000
+ 225 -13.24617 1.00000 -13.24617 1.00000
+ 226 -13.18450 1.00000 -13.18450 1.00000
+ 227 -13.18399 1.00000 -13.18399 1.00000
+ 228 -13.16621 1.00000 -13.16621 1.00000
+ 229 -13.14758 1.00000 -13.14758 1.00000
+ 230 -13.13870 1.00000 -13.13870 1.00000
+ 231 -13.13595 1.00000 -13.13595 1.00000
+ 232 -13.10528 1.00000 -13.10528 1.00000
+ 233 -13.09372 1.00000 -13.09372 1.00000
+ 234 -13.07909 1.00000 -13.07909 1.00000
+ 235 -13.07134 1.00000 -13.07134 1.00000
+ 236 -13.06154 1.00000 -13.06154 1.00000
+ 237 -13.05856 1.00000 -13.05856 1.00000
+ 238 -13.04852 1.00000 -13.04852 1.00000
+ 239 -12.98636 1.00000 -12.98636 1.00000
+ 240 -12.93556 1.00000 -12.93556 1.00000
+ 241 -12.92624 1.00000 -12.92624 1.00000
+ 242 -12.86463 1.00000 -12.86463 1.00000
+ 243 0.47624 1.00000 0.47624 1.00000
+ 244 0.49766 1.00000 0.49766 1.00000
+ 245 0.50363 1.00000 0.50363 1.00000
+ 246 0.61471 1.00000 0.61471 1.00000
+ 247 0.63477 1.00000 0.63477 1.00000
+ 248 1.00170 1.00000 1.00170 1.00000
+ 249 1.00752 1.00000 1.00752 1.00000
+ 250 1.01200 1.00000 1.01200 1.00000
+ 251 1.25434 1.00000 1.25434 1.00000
+ 252 1.26933 1.00000 1.26933 1.00000
+ 253 1.40996 1.00000 1.40996 1.00000
+ 254 1.41634 1.00000 1.41634 1.00000
+ 255 1.42400 1.00000 1.42400 1.00000
+ 256 1.52663 1.00000 1.52663 1.00000
+ 257 1.53377 1.00000 1.53377 1.00000
+ 258 1.56406 1.00000 1.56406 1.00000
+ 259 1.58450 1.00000 1.58450 1.00000
+ 260 1.62536 1.00000 1.62536 1.00000
+ 261 1.63704 1.00000 1.63704 1.00000
+ 262 1.64323 1.00000 1.64323 1.00000
+ 263 1.64972 1.00000 1.64972 1.00000
+ 264 1.68992 1.00000 1.68992 1.00000
+ 265 1.70239 1.00000 1.70239 1.00000
+ 266 1.70411 1.00000 1.70411 1.00000
+ 267 1.74430 1.00000 1.74430 1.00000
+ 268 1.76515 1.00000 1.76515 1.00000
+ 269 1.79318 1.00000 1.79318 1.00000
+ 270 1.79369 1.00000 1.79369 1.00000
+ 271 1.83803 1.00000 1.83803 1.00000
+ 272 1.85088 1.00000 1.85088 1.00000
+ 273 1.90664 1.00000 1.90664 1.00000
+ 274 1.92220 1.00000 1.92220 1.00000
+ 275 1.93459 1.00000 1.93459 1.00000
+ 276 2.03711 1.00000 2.03711 1.00000
+ 277 2.11264 1.00000 2.11264 1.00000
+ 278 2.11320 1.00000 2.11320 1.00000
+ 279 2.17313 1.00000 2.17313 1.00000
+ 280 2.21693 1.00000 2.21693 1.00000
+ 281 2.26247 1.00000 2.26247 1.00000
+ 282 2.27181 1.00000 2.27181 1.00000
+ 283 2.31037 1.00000 2.31037 1.00000
+ 284 2.40683 1.00000 2.40683 1.00000
+ 285 2.46122 1.00000 2.46122 1.00000
+ 286 2.49851 1.00000 2.49851 1.00000
+ 287 2.50827 1.00000 2.50827 1.00000
+ 288 2.55884 1.00000 2.55884 1.00000
+ 289 2.57756 1.00000 2.57756 1.00000
+ 290 2.58740 1.00000 2.58740 1.00000
+ 291 2.66878 1.00000 2.66878 1.00000
+ 292 2.67766 1.00000 2.67766 1.00000
+ 293 2.73843 1.00000 2.73843 1.00000
+ 294 2.77711 1.00000 2.77711 1.00000
+ 295 2.81282 1.00000 2.81282 1.00000
+ 296 2.89261 1.00000 2.89261 1.00000
+ 297 2.89927 1.00000 2.89927 1.00000
+ 298 2.93740 1.00000 2.93740 1.00000
+ 299 3.01161 1.00000 3.01161 1.00000
+ 300 3.05261 1.00000 3.05261 1.00000
+ 301 3.06879 1.00000 3.06879 1.00000
+ 302 3.17865 1.00000 3.17865 1.00000
+ 303 3.24784 1.00000 3.24784 1.00000
+ 304 3.30015 1.00000 3.30015 1.00000
+ 305 3.41422 1.00000 3.41422 1.00000
+ 306 3.42413 1.00000 3.42413 1.00000
+ 307 3.45475 1.00000 3.45475 1.00000
+ 308 3.46836 1.00000 3.46836 1.00000
+ 309 3.47922 1.00000 3.47922 1.00000
+ 310 3.60777 1.00000 3.60777 1.00000
+ 311 3.62845 1.00000 3.62845 1.00000
+ 312 3.64225 1.00000 3.64225 1.00000
+ 313 3.78539 1.00000 3.78539 1.00000
+ 314 3.99483 1.00000 3.99483 1.00000
+ 315 4.02142 1.00000 4.02142 1.00000
+ 316 4.04615 1.00000 4.04615 1.00000
+ 317 4.08806 1.00000 4.08806 1.00000
+ 318 4.11179 1.00000 4.11179 1.00000
+ 319 4.12611 1.00000 4.12611 1.00000
+ 320 4.13655 1.00000 4.13655 1.00000
+ 321 4.15375 1.00000 4.15375 1.00000
+ 322 4.17141 1.00000 4.17141 1.00000
+ 323 4.17212 1.00000 4.17212 1.00000
+ 324 4.20179 1.00000 4.20179 1.00000
+ 325 4.22361 1.00000 4.22361 1.00000
+ 326 4.26089 1.00000 4.26089 1.00000
+ 327 4.26746 1.00000 4.26746 1.00000
+ 328 4.31545 1.00000 4.31545 1.00000
+ 329 4.38333 1.00000 4.38333 1.00000
+ 330 4.38596 1.00000 4.38596 1.00000
+ 331 4.39174 1.00000 4.39174 1.00000
+ 332 4.39397 1.00000 4.39397 1.00000
+ 333 4.41043 1.00000 4.41043 1.00000
+ 334 4.42044 1.00000 4.42044 1.00000
+ 335 4.42330 1.00000 4.42330 1.00000
+ 336 4.46051 1.00000 4.46051 1.00000
+ 337 4.46555 1.00000 4.46555 1.00000
+ 338 4.48349 1.00000 4.48349 1.00000
+ 339 4.50574 1.00000 4.50574 1.00000
+ 340 4.50846 1.00000 4.50846 1.00000
+ 341 4.54998 1.00000 4.54998 1.00000
+ 342 4.55948 1.00000 4.55948 1.00000
+ 343 4.56775 1.00000 4.56775 1.00000
+ 344 4.58433 1.00000 4.58433 1.00000
+ 345 4.59520 1.00000 4.59520 1.00000
+ 346 4.60508 1.00000 4.60508 1.00000
+ 347 4.61011 1.00000 4.61011 1.00000
+ 348 4.61055 1.00000 4.61055 1.00000
+ 349 4.63194 1.00000 4.63194 1.00000
+ 350 4.67565 1.00000 4.67565 1.00000
+ 351 4.68761 1.00000 4.68761 1.00000
+ 352 4.71150 1.00000 4.71150 1.00000
+ 353 4.72890 1.00000 4.72890 1.00000
+ 354 4.74199 1.00000 4.74199 1.00000
+ 355 4.78737 1.00000 4.78737 1.00000
+ 356 4.80042 1.00000 4.80042 1.00000
+ 357 4.80863 1.00000 4.80863 1.00000
+ 358 4.81209 1.00000 4.81209 1.00000
+ 359 4.83185 1.00000 4.83185 1.00000
+ 360 4.85871 1.00000 4.85871 1.00000
+ 361 4.87262 1.00000 4.87262 1.00000
+ 362 4.89900 1.00000 4.89900 1.00000
+ 363 4.97592 1.00000 4.97592 1.00000
+ 364 4.98583 1.00000 4.98583 1.00000
+ 365 4.99571 1.00000 4.99571 1.00000
+ 366 5.00417 1.00000 5.00417 1.00000
+ 367 5.01298 1.00000 5.01298 1.00000
+ 368 5.04193 1.00000 5.04193 1.00000
+ 369 5.06285 1.00000 5.06285 1.00000
+ 370 5.11838 1.00000 5.11838 1.00000
+ 371 5.13227 1.00000 5.13227 1.00000
+ 372 5.13693 1.00000 5.13693 1.00000
+ 373 5.22898 0.99999 5.22898 0.99999
+ 374 5.25297 0.99999 5.25297 0.99999
+ 375 5.26147 0.99999 5.26147 0.99999
+ 376 5.27394 0.99999 5.27394 0.99999
+ 377 5.32076 0.99998 5.32076 0.99998
+ 378 5.32226 0.99998 5.32226 0.99998
+ 379 5.36788 0.99998 5.36788 0.99998
+ 380 5.45253 0.99994 5.45253 0.99994
+ 381 5.48726 0.99992 5.48726 0.99992
+ 382 5.51922 0.99989 5.51922 0.99989
+ 383 5.53595 0.99987 5.53595 0.99987
+ 384 7.19506 0.00048 7.19506 0.00048
+ 385 9.51545 0.00000 9.51545 0.00000
+ 386 10.80516 0.00000 10.80516 0.00000
+ 387 10.90399 0.00000 10.90399 0.00000
+ 388 11.01428 0.00000 11.01428 0.00000
+ 389 11.69095 0.00000 11.69095 0.00000
+ 390 12.10857 0.00000 12.10857 0.00000
+ 391 12.21543 0.00000 12.21543 0.00000
+ 392 12.37809 0.00000 12.37809 0.00000
+ 393 12.44608 0.00000 12.44608 0.00000
+ 394 12.50244 0.00000 12.50244 0.00000
+ 395 12.57164 0.00000 12.57164 0.00000
+ 396 12.58021 0.00000 12.58021 0.00000
+ 397 12.62394 0.00000 12.62394 0.00000
+ 398 12.84259 0.00000 12.84259 0.00000
+ 399 12.85746 0.00000 12.85746 0.00000
+ 400 13.04106 0.00000 13.04106 0.00000
+ 401 13.21468 0.00000 13.21468 0.00000
+ 402 13.24021 0.00000 13.24021 0.00000
+ 403 13.52442 0.00000 13.52442 0.00000
+ 404 13.60845 0.00000 13.60845 0.00000
+ 405 13.77314 0.00000 13.77314 0.00000
+ 406 13.84076 0.00000 13.84076 0.00000
+ 407 13.84891 0.00000 13.84891 0.00000
+ 408 14.01481 0.00000 14.01481 0.00000
+ 409 14.01945 0.00000 14.01945 0.00000
+ 410 14.03284 0.00000 14.03284 0.00000
+ 411 14.11981 0.00000 14.11981 0.00000
+ 412 14.21568 0.00000 14.21568 0.00000
+ 413 14.42723 0.00000 14.42723 0.00000
+ 414 14.44064 0.00000 14.44064 0.00000
+ 415 14.45897 0.00000 14.45897 0.00000
+ 416 14.62630 0.00000 14.62630 0.00000
+ 417 14.65723 0.00000 14.65723 0.00000
+ 418 14.83390 0.00000 14.83390 0.00000
+ 419 14.84255 0.00000 14.84255 0.00000
+ 420 14.96444 0.00000 14.96444 0.00000
+ 421 15.01208 0.00000 15.01208 0.00000
+ 422 15.01814 0.00000 15.01814 0.00000
+ 423 15.10215 0.00000 15.10215 0.00000
+ 424 15.18211 0.00000 15.18211 0.00000
+ 425 15.23161 0.00000 15.23161 0.00000
+ 426 15.33784 0.00000 15.33784 0.00000
+ 427 15.42773 0.00000 15.42773 0.00000
+ 428 15.45631 0.00000 15.45631 0.00000
+ 429 15.47352 0.00000 15.47352 0.00000
+ 430 15.50636 0.00000 15.50636 0.00000
+ 431 15.56316 0.00000 15.56316 0.00000
+ 432 15.64443 0.00000 15.64443 0.00000
+ 433 15.75691 0.00000 15.75691 0.00000
+ 434 15.88221 0.00000 15.88221 0.00000
+ 435 15.90467 0.00000 15.90467 0.00000
+ 436 15.98562 0.00000 15.98562 0.00000
+ 437 16.02670 0.00000 16.02670 0.00000
+ 438 16.22193 0.00000 16.22193 0.00000
+ 439 16.25528 0.00000 16.25528 0.00000
+ 440 16.31332 0.00000 16.31332 0.00000
+ 441 16.34608 0.00000 16.34608 0.00000
+ 442 16.35833 0.00000 16.35833 0.00000
+ 443 16.37937 0.00000 16.37937 0.00000
+ 444 16.41617 0.00000 16.41617 0.00000
+ 445 16.42679 0.00000 16.42679 0.00000
+ 446 16.48873 0.00000 16.48873 0.00000
+ 447 16.53610 0.00000 16.53610 0.00000
+ 448 16.56510 0.00000 16.56510 0.00000
+ 449 16.57452 0.00000 16.57452 0.00000
+ 450 16.69566 0.00000 16.69566 0.00000
+ 451 16.69826 0.00000 16.69826 0.00000
+ 452 16.71740 0.00000 16.71740 0.00000
+ 453 16.82631 0.00000 16.82631 0.00000
+ 454 16.87666 0.00000 16.87666 0.00000
+ 455 16.96026 0.00000 16.96026 0.00000
+ 456 17.04254 0.00000 17.04254 0.00000
+ 457 17.08340 0.00000 17.08340 0.00000
+ 458 17.14719 0.00000 17.14719 0.00000
+ 459 17.15826 0.00000 17.15826 0.00000
+ 460 17.19456 0.00000 17.19456 0.00000
+ 461 17.21600 0.00000 17.21600 0.00000
+ 462 17.31200 0.00000 17.31200 0.00000
+ 463 17.32683 0.00000 17.32683 0.00000
+ 464 17.35101 0.00000 17.35101 0.00000
+
+Fermi level: 6.43037
+
+Gap: 1.659 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00397 -0.00435 -0.00653
+ 1 Mg 0.00461 -0.00142 -0.00281
+ 2 Mg -0.00149 0.00152 0.01085
+ 3 Mg 0.00703 -0.00628 -0.00230
+ 4 Mg -0.00461 0.00142 0.00281
+ 5 Mg -0.00226 0.01099 0.01062
+ 6 Mg -0.00397 0.00435 0.00653
+ 7 Mg 0.00520 0.00073 0.00086
+ 8 Mg -0.00714 -0.01258 -0.00544
+ 9 Mg -0.00703 0.00628 0.00230
+ 10 Mg 0.01022 0.00764 0.00603
+ 11 Mg 0.00149 -0.00152 -0.01085
+ 12 Mg 0.00833 0.00291 -0.00944
+ 13 Mg 0.00205 -0.00556 -0.01281
+ 14 Mg -0.01256 0.01457 -0.01829
+ 15 Mg 0.00220 -0.00326 -0.00682
+ 16 Mg 0.00207 0.00049 -0.00487
+ 17 Mg 0.00629 0.00608 0.00086
+ 18 Mg 0.00395 0.00407 0.00840
+ 19 Mg 0.00592 0.00464 0.00234
+ 20 Mg 0.00428 0.00537 0.00940
+ 21 Mg 0.01526 -0.00272 0.00267
+ 22 Mg 0.01272 0.00065 -0.00218
+ 23 Mg -0.00935 -0.00335 -0.00486
+ 24 Mg -0.00162 -0.00031 -0.00304
+ 25 Mg 0.00473 0.00610 -0.01370
+ 26 Mg 0.00427 0.00292 -0.00209
+ 27 Mg -0.00592 -0.00464 -0.00234
+ 28 Mg -0.00395 -0.00407 -0.00840
+ 29 Mg -0.00207 -0.00049 0.00487
+ 30 Mg -0.00220 0.00326 0.00682
+ 31 Mg 0.01256 -0.01457 0.01829
+ 32 Mg 0.00382 0.00811 -0.00369
+ 33 Mg -0.00473 -0.00610 0.01370
+ 34 Mg 0.00162 0.00031 0.00304
+ 35 Mg -0.01272 -0.00065 0.00218
+ 36 Mg -0.01526 0.00272 -0.00267
+ 37 Mg -0.00428 -0.00537 -0.00940
+ 38 Mg 0.00714 0.01258 0.00544
+ 39 Mg -0.00520 -0.00073 -0.00086
+ 40 Mg -0.00427 -0.00292 0.00209
+ 41 Mg 0.00226 -0.01099 -0.01062
+ 42 Mg -0.00205 0.00556 0.01281
+ 43 Mg -0.00833 -0.00291 0.00944
+ 44 Mg -0.00382 -0.00811 0.00369
+ 45 Mg -0.01022 -0.00764 -0.00603
+ 46 Mg -0.00629 -0.00608 -0.00086
+ 47 Mg 0.00935 0.00335 0.00486
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.01013 0.00122 0.00793
+ 50 O 0.02773 -0.00753 0.00255
+ 51 O 0.00778 -0.01269 0.02230
+ 52 O -0.00736 0.00236 0.00190
+ 53 O 0.03242 0.00548 -0.01790
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O 0.00889 -0.00000 0.00078
+ 56 O 0.00736 -0.00236 -0.00190
+ 57 O -0.00844 -0.00392 0.00845
+ 58 O 0.05314 0.00898 -0.02933
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O 0.00380 0.00215 -0.00779
+ 61 O -0.02773 0.00753 -0.00255
+ 62 O -0.01221 0.00043 0.00295
+ 63 O -0.00000 -0.00000 -0.00000
+ 64 O -0.01013 -0.00122 -0.00793
+ 65 O -0.02196 -0.00371 0.01212
+ 66 O -0.00380 -0.00215 0.00779
+ 67 O -0.01438 0.02134 -0.01951
+ 68 O -0.00609 -0.00237 0.00937
+ 69 O -0.00778 0.01269 -0.02230
+ 70 O -0.00413 -0.00070 0.00228
+ 71 O -0.00889 0.00000 -0.00078
+ 72 O 0.00015 0.01172 0.00386
+ 73 O -0.01141 -0.00059 0.00029
+ 74 O -0.03242 -0.00548 0.01790
+ 75 O -0.00119 0.00029 -0.01287
+ 76 O 0.00000 0.00000 0.00000
+ 77 O -0.00466 -0.00439 0.00473
+ 78 O 0.01141 0.00059 -0.00029
+ 79 O -0.00015 -0.01172 -0.00386
+ 80 O -0.05314 -0.00898 0.02933
+ 81 O -0.01779 0.01100 -0.01677
+ 82 O -0.00000 -0.00000 -0.00000
+ 83 O 0.00984 0.01388 -0.02329
+ 84 O 0.00609 0.00237 -0.00937
+ 85 O 0.01438 -0.02134 0.01951
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O 0.02196 0.00371 -0.01212
+ 88 O -0.00984 -0.01388 0.02329
+ 89 O 0.01221 -0.00043 -0.00295
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O 0.00413 0.00070 -0.00228
+ 92 O 0.00466 0.00439 -0.00473
+ 93 O 0.00844 0.00392 -0.00845
+ 94 O 0.00119 -0.00029 0.01287
+ 95 O 0.01779 -0.01099 0.01677
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO O OMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.269981 0.130370 7.772193 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.569290 -2.168210 7.110120 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.186960 5.260172 7.784370 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.407310 2.905455 7.053369 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.850565 0.134587 7.833898 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.659655 0.578564 6.326378 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.551256 -2.163993 7.171825 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.003431 -1.726530 5.726930 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.484423 -1.279042 4.263602 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030141 5.229038 7.890649 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.616834 5.669012 6.469875 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.749510 2.874321 7.159648 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.832615 3.358588 5.664444 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.802452 3.754014 4.265809 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.474499 0.516508 6.451932 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.901164 0.958083 4.995689 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.744369 1.431098 3.540179 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.211880 -1.714266 5.703021 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.583074 -1.333565 4.270718 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005873 -0.806752 2.812295 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568594 5.675261 6.390494 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.152424 6.242666 5.325927 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.536630 6.530539 3.548961 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.325223 3.309696 5.737719 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.886008 3.471643 4.479326 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.184969 3.989907 2.765790 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.027677 1.009679 4.975860 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443323 1.387787 3.592284 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.854377 1.914600 2.133861 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.181819 -0.850063 2.864400 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.536287 -0.377048 1.408890 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.037048 0.064527 -0.047353 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.223345 6.117039 4.990449 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.903694 6.759244 3.638789 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.167283 7.277508 1.925253 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.255355 4.218612 2.855618 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.871150 4.506485 1.078652 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.849868 5.073890 0.014085 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.921874 1.860077 2.140977 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.440882 2.307565 0.677649 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.722125 -0.428644 1.428719 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.097106 0.002471 0.078201 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.228625 6.995137 2.138770 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.551340 7.390563 0.740135 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.807732 4.632112 1.414130 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.335559 5.080139 -0.065296 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.537923 2.295301 0.701558 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.705854 7.439455 0.666860 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302501 -0.213375 4.631892 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.498482 7.776504 3.933656 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.293351 4.960611 4.564392 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.063918 2.612487 3.937077 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.781038 -0.132019 4.582290 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.754868 7.572613 3.868870 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.967159 8.136664 2.467502 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.253803 8.523956 1.127231 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.518102 4.972711 4.514775 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057570 2.768156 3.869481 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.532595 2.972648 2.470923 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.073408 3.511264 1.077065 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865051 0.794411 1.772687 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.822837 1.153270 0.384552 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.661155 7.980995 2.535098 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.955211 8.736234 0.944623 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.677003 6.391254 8.143448 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.574625 5.788540 1.840187 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.017977 6.246541 0.354464 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.473594 3.176538 2.535709 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.041146 3.584644 1.172102 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.590466 1.302502 8.240009 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.218488 0.713055 1.822289 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.699030 1.227819 0.357180 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.503315 6.366831 8.247752 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.284435 6.831990 6.704009 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.677579 7.164507 5.232477 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.236827 5.776440 1.889804 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.843469 6.197273 0.505272 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.473882 1.281244 7.995024 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.197898 1.743239 6.800570 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.673937 2.012917 5.459956 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.385387 -0.572235 6.020027 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.963568 6.853249 6.948994 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.354683 7.237887 5.327514 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.299252 4.502611 6.050115 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.065864 1.767661 6.696265 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.535077 2.225195 5.277348 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.738421 -0.646784 6.047399 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.875256 4.551879 5.899307 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:22:09 45.946298 -4.19 +0.0000
+iter: 2 19:22:13 45.946221 -5.20 -3.95 -0.0000
+iter: 3 19:22:18 45.946232c -6.24 -3.95 -0.0000
+iter: 4 19:22:22 45.946321c -6.19 -3.97 -0.0000
+iter: 5 19:22:27 45.946324c -6.50 -4.30c -0.0000
+iter: 6 19:22:31 45.946329c -7.03 -4.55c -0.0000
+iter: 7 19:22:36 45.946328c -7.60c -4.91c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (1.665485, -9.394572, 0.140408) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1308.279567
+Potential: +1818.675149
+External: +0.000000
+XC: -473.283866
+Entropy (-ST): -0.001808
+Local: +8.835515
+SIC: +0.000000
+--------------------------
+Free energy: +45.945423
+Extrapolated: +45.946328
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.27617 1.00000 -71.27617 1.00000
+ 1 -66.99308 1.00000 -66.99308 1.00000
+ 2 -66.99301 1.00000 -66.99301 1.00000
+ 3 -66.94439 1.00000 -66.94439 1.00000
+ 4 -66.94380 1.00000 -66.94380 1.00000
+ 5 -66.94370 1.00000 -66.94370 1.00000
+ 6 -66.94315 1.00000 -66.94315 1.00000
+ 7 -66.82731 1.00000 -66.82731 1.00000
+ 8 -66.82650 1.00000 -66.82650 1.00000
+ 9 -66.82633 1.00000 -66.82633 1.00000
+ 10 -66.82607 1.00000 -66.82607 1.00000
+ 11 -66.78349 1.00000 -66.78349 1.00000
+ 12 -66.78233 1.00000 -66.78233 1.00000
+ 13 -66.78144 1.00000 -66.78144 1.00000
+ 14 -66.78071 1.00000 -66.78071 1.00000
+ 15 -66.76622 1.00000 -66.76622 1.00000
+ 16 -66.76605 1.00000 -66.76605 1.00000
+ 17 -66.76550 1.00000 -66.76550 1.00000
+ 18 -66.76550 1.00000 -66.76550 1.00000
+ 19 -66.68720 1.00000 -66.68720 1.00000
+ 20 -66.68674 1.00000 -66.68674 1.00000
+ 21 -66.68480 1.00000 -66.68480 1.00000
+ 22 -66.68448 1.00000 -66.68448 1.00000
+ 23 -66.68020 1.00000 -66.68020 1.00000
+ 24 -66.67974 1.00000 -66.67974 1.00000
+ 25 -66.67929 1.00000 -66.67929 1.00000
+ 26 -66.67923 1.00000 -66.67923 1.00000
+ 27 -66.66823 1.00000 -66.66823 1.00000
+ 28 -66.66664 1.00000 -66.66664 1.00000
+ 29 -66.66652 1.00000 -66.66652 1.00000
+ 30 -66.66521 1.00000 -66.66521 1.00000
+ 31 -66.54808 1.00000 -66.54808 1.00000
+ 32 -66.54770 1.00000 -66.54770 1.00000
+ 33 -66.54718 1.00000 -66.54718 1.00000
+ 34 -66.54716 1.00000 -66.54716 1.00000
+ 35 -66.47045 1.00000 -66.47045 1.00000
+ 36 -66.46996 1.00000 -66.46996 1.00000
+ 37 -66.46963 1.00000 -66.46963 1.00000
+ 38 -66.46953 1.00000 -66.46953 1.00000
+ 39 -66.45823 1.00000 -66.45823 1.00000
+ 40 -66.45799 1.00000 -66.45799 1.00000
+ 41 -66.41128 1.00000 -66.41128 1.00000
+ 42 -66.41100 1.00000 -66.41100 1.00000
+ 43 -66.33143 1.00000 -66.33143 1.00000
+ 44 -66.33138 1.00000 -66.33138 1.00000
+ 45 -66.32694 1.00000 -66.32694 1.00000
+ 46 -66.32631 1.00000 -66.32631 1.00000
+ 47 -66.32435 1.00000 -66.32435 1.00000
+ 48 -66.32423 1.00000 -66.32423 1.00000
+ 49 -38.00934 1.00000 -38.00934 1.00000
+ 50 -38.00168 1.00000 -38.00168 1.00000
+ 51 -37.99252 1.00000 -37.99252 1.00000
+ 52 -33.80935 1.00000 -33.80935 1.00000
+ 53 -33.80782 1.00000 -33.80782 1.00000
+ 54 -33.76016 1.00000 -33.76016 1.00000
+ 55 -33.75788 1.00000 -33.75788 1.00000
+ 56 -33.75709 1.00000 -33.75709 1.00000
+ 57 -33.75703 1.00000 -33.75703 1.00000
+ 58 -33.70364 1.00000 -33.70364 1.00000
+ 59 -33.70347 1.00000 -33.70347 1.00000
+ 60 -33.70043 1.00000 -33.70043 1.00000
+ 61 -33.69953 1.00000 -33.69953 1.00000
+ 62 -33.65971 1.00000 -33.65971 1.00000
+ 63 -33.65726 1.00000 -33.65726 1.00000
+ 64 -33.65657 1.00000 -33.65657 1.00000
+ 65 -33.65637 1.00000 -33.65637 1.00000
+ 66 -33.65581 1.00000 -33.65581 1.00000
+ 67 -33.65486 1.00000 -33.65486 1.00000
+ 68 -33.65374 1.00000 -33.65374 1.00000
+ 69 -33.65029 1.00000 -33.65029 1.00000
+ 70 -33.59197 1.00000 -33.59197 1.00000
+ 71 -33.59004 1.00000 -33.59004 1.00000
+ 72 -33.58733 1.00000 -33.58733 1.00000
+ 73 -33.58501 1.00000 -33.58501 1.00000
+ 74 -33.57948 1.00000 -33.57948 1.00000
+ 75 -33.57248 1.00000 -33.57248 1.00000
+ 76 -33.55848 1.00000 -33.55848 1.00000
+ 77 -33.55342 1.00000 -33.55342 1.00000
+ 78 -33.55301 1.00000 -33.55301 1.00000
+ 79 -33.55181 1.00000 -33.55181 1.00000
+ 80 -33.55122 1.00000 -33.55122 1.00000
+ 81 -33.54626 1.00000 -33.54626 1.00000
+ 82 -33.54467 1.00000 -33.54467 1.00000
+ 83 -33.54323 1.00000 -33.54323 1.00000
+ 84 -33.54216 1.00000 -33.54216 1.00000
+ 85 -33.54189 1.00000 -33.54189 1.00000
+ 86 -33.52781 1.00000 -33.52781 1.00000
+ 87 -33.52410 1.00000 -33.52410 1.00000
+ 88 -33.52354 1.00000 -33.52354 1.00000
+ 89 -33.52173 1.00000 -33.52173 1.00000
+ 90 -33.51730 1.00000 -33.51730 1.00000
+ 91 -33.51722 1.00000 -33.51722 1.00000
+ 92 -33.51455 1.00000 -33.51455 1.00000
+ 93 -33.51414 1.00000 -33.51414 1.00000
+ 94 -33.50383 1.00000 -33.50383 1.00000
+ 95 -33.49867 1.00000 -33.49867 1.00000
+ 96 -33.49434 1.00000 -33.49434 1.00000
+ 97 -33.49369 1.00000 -33.49369 1.00000
+ 98 -33.49191 1.00000 -33.49191 1.00000
+ 99 -33.49154 1.00000 -33.49154 1.00000
+ 100 -33.49048 1.00000 -33.49048 1.00000
+ 101 -33.48366 1.00000 -33.48366 1.00000
+ 102 -33.48246 1.00000 -33.48246 1.00000
+ 103 -33.48180 1.00000 -33.48180 1.00000
+ 104 -33.48107 1.00000 -33.48107 1.00000
+ 105 -33.48064 1.00000 -33.48064 1.00000
+ 106 -33.46979 1.00000 -33.46979 1.00000
+ 107 -33.46686 1.00000 -33.46686 1.00000
+ 108 -33.45199 1.00000 -33.45199 1.00000
+ 109 -33.44860 1.00000 -33.44860 1.00000
+ 110 -33.44795 1.00000 -33.44795 1.00000
+ 111 -33.44739 1.00000 -33.44739 1.00000
+ 112 -33.43770 1.00000 -33.43770 1.00000
+ 113 -33.43675 1.00000 -33.43675 1.00000
+ 114 -33.43564 1.00000 -33.43564 1.00000
+ 115 -33.43452 1.00000 -33.43452 1.00000
+ 116 -33.43348 1.00000 -33.43348 1.00000
+ 117 -33.43337 1.00000 -33.43337 1.00000
+ 118 -33.42966 1.00000 -33.42966 1.00000
+ 119 -33.42877 1.00000 -33.42877 1.00000
+ 120 -33.42300 1.00000 -33.42300 1.00000
+ 121 -33.42233 1.00000 -33.42233 1.00000
+ 122 -33.41780 1.00000 -33.41780 1.00000
+ 123 -33.41613 1.00000 -33.41613 1.00000
+ 124 -33.41151 1.00000 -33.41151 1.00000
+ 125 -33.40734 1.00000 -33.40734 1.00000
+ 126 -33.40696 1.00000 -33.40696 1.00000
+ 127 -33.40214 1.00000 -33.40214 1.00000
+ 128 -33.40188 1.00000 -33.40188 1.00000
+ 129 -33.40116 1.00000 -33.40116 1.00000
+ 130 -33.40058 1.00000 -33.40058 1.00000
+ 131 -33.39951 1.00000 -33.39951 1.00000
+ 132 -33.39495 1.00000 -33.39495 1.00000
+ 133 -33.38939 1.00000 -33.38939 1.00000
+ 134 -33.38918 1.00000 -33.38918 1.00000
+ 135 -33.38913 1.00000 -33.38913 1.00000
+ 136 -33.38665 1.00000 -33.38665 1.00000
+ 137 -33.38578 1.00000 -33.38578 1.00000
+ 138 -33.38425 1.00000 -33.38425 1.00000
+ 139 -33.38395 1.00000 -33.38395 1.00000
+ 140 -33.37174 1.00000 -33.37174 1.00000
+ 141 -33.36614 1.00000 -33.36614 1.00000
+ 142 -33.28976 1.00000 -33.28976 1.00000
+ 143 -33.28849 1.00000 -33.28849 1.00000
+ 144 -33.28803 1.00000 -33.28803 1.00000
+ 145 -33.28726 1.00000 -33.28726 1.00000
+ 146 -33.28408 1.00000 -33.28408 1.00000
+ 147 -33.28291 1.00000 -33.28291 1.00000
+ 148 -33.28132 1.00000 -33.28132 1.00000
+ 149 -33.28120 1.00000 -33.28120 1.00000
+ 150 -33.27609 1.00000 -33.27609 1.00000
+ 151 -33.27583 1.00000 -33.27583 1.00000
+ 152 -33.27580 1.00000 -33.27580 1.00000
+ 153 -33.27532 1.00000 -33.27532 1.00000
+ 154 -33.21773 1.00000 -33.21773 1.00000
+ 155 -33.21743 1.00000 -33.21743 1.00000
+ 156 -33.21707 1.00000 -33.21707 1.00000
+ 157 -33.21685 1.00000 -33.21685 1.00000
+ 158 -33.21004 1.00000 -33.21004 1.00000
+ 159 -33.20973 1.00000 -33.20973 1.00000
+ 160 -33.20937 1.00000 -33.20937 1.00000
+ 161 -33.20924 1.00000 -33.20924 1.00000
+ 162 -33.20509 1.00000 -33.20509 1.00000
+ 163 -33.20479 1.00000 -33.20479 1.00000
+ 164 -33.19836 1.00000 -33.19836 1.00000
+ 165 -33.19814 1.00000 -33.19814 1.00000
+ 166 -33.19460 1.00000 -33.19460 1.00000
+ 167 -33.19438 1.00000 -33.19438 1.00000
+ 168 -33.19434 1.00000 -33.19434 1.00000
+ 169 -33.19388 1.00000 -33.19388 1.00000
+ 170 -33.18378 1.00000 -33.18378 1.00000
+ 171 -33.18336 1.00000 -33.18336 1.00000
+ 172 -33.15741 1.00000 -33.15741 1.00000
+ 173 -33.15699 1.00000 -33.15699 1.00000
+ 174 -33.15442 1.00000 -33.15442 1.00000
+ 175 -33.15424 1.00000 -33.15424 1.00000
+ 176 -33.13499 1.00000 -33.13499 1.00000
+ 177 -33.13437 1.00000 -33.13437 1.00000
+ 178 -33.08202 1.00000 -33.08202 1.00000
+ 179 -33.08041 1.00000 -33.08041 1.00000
+ 180 -33.07640 1.00000 -33.07640 1.00000
+ 181 -33.07636 1.00000 -33.07636 1.00000
+ 182 -33.06708 1.00000 -33.06708 1.00000
+ 183 -33.06697 1.00000 -33.06697 1.00000
+ 184 -33.06648 1.00000 -33.06648 1.00000
+ 185 -33.06631 1.00000 -33.06631 1.00000
+ 186 -33.06573 1.00000 -33.06573 1.00000
+ 187 -33.06529 1.00000 -33.06529 1.00000
+ 188 -33.06167 1.00000 -33.06167 1.00000
+ 189 -33.06050 1.00000 -33.06050 1.00000
+ 190 -33.05773 1.00000 -33.05773 1.00000
+ 191 -33.05682 1.00000 -33.05682 1.00000
+ 192 -33.05561 1.00000 -33.05561 1.00000
+ 193 -33.05491 1.00000 -33.05491 1.00000
+ 194 -33.04885 1.00000 -33.04885 1.00000
+ 195 -33.04880 1.00000 -33.04880 1.00000
+ 196 -14.35802 1.00000 -14.35802 1.00000
+ 197 -13.94587 1.00000 -13.94587 1.00000
+ 198 -13.90198 1.00000 -13.90198 1.00000
+ 199 -13.87726 1.00000 -13.87726 1.00000
+ 200 -13.86750 1.00000 -13.86750 1.00000
+ 201 -13.83824 1.00000 -13.83824 1.00000
+ 202 -13.81704 1.00000 -13.81704 1.00000
+ 203 -13.80254 1.00000 -13.80254 1.00000
+ 204 -13.76244 1.00000 -13.76244 1.00000
+ 205 -13.72699 1.00000 -13.72699 1.00000
+ 206 -13.70332 1.00000 -13.70332 1.00000
+ 207 -13.70250 1.00000 -13.70250 1.00000
+ 208 -13.63916 1.00000 -13.63916 1.00000
+ 209 -13.57867 1.00000 -13.57867 1.00000
+ 210 -13.55792 1.00000 -13.55792 1.00000
+ 211 -13.54820 1.00000 -13.54820 1.00000
+ 212 -13.50217 1.00000 -13.50217 1.00000
+ 213 -13.44620 1.00000 -13.44620 1.00000
+ 214 -13.38629 1.00000 -13.38629 1.00000
+ 215 -13.36689 1.00000 -13.36689 1.00000
+ 216 -13.34363 1.00000 -13.34363 1.00000
+ 217 -13.33944 1.00000 -13.33944 1.00000
+ 218 -13.32740 1.00000 -13.32740 1.00000
+ 219 -13.32360 1.00000 -13.32360 1.00000
+ 220 -13.30626 1.00000 -13.30626 1.00000
+ 221 -13.30586 1.00000 -13.30586 1.00000
+ 222 -13.29967 1.00000 -13.29967 1.00000
+ 223 -13.28111 1.00000 -13.28111 1.00000
+ 224 -13.26518 1.00000 -13.26518 1.00000
+ 225 -13.24274 1.00000 -13.24274 1.00000
+ 226 -13.18506 1.00000 -13.18506 1.00000
+ 227 -13.18482 1.00000 -13.18482 1.00000
+ 228 -13.16656 1.00000 -13.16656 1.00000
+ 229 -13.14804 1.00000 -13.14804 1.00000
+ 230 -13.13977 1.00000 -13.13977 1.00000
+ 231 -13.13705 1.00000 -13.13705 1.00000
+ 232 -13.10660 1.00000 -13.10660 1.00000
+ 233 -13.09444 1.00000 -13.09444 1.00000
+ 234 -13.08002 1.00000 -13.08002 1.00000
+ 235 -13.07240 1.00000 -13.07240 1.00000
+ 236 -13.06245 1.00000 -13.06245 1.00000
+ 237 -13.05968 1.00000 -13.05968 1.00000
+ 238 -13.04946 1.00000 -13.04946 1.00000
+ 239 -12.98783 1.00000 -12.98783 1.00000
+ 240 -12.93576 1.00000 -12.93576 1.00000
+ 241 -12.92795 1.00000 -12.92795 1.00000
+ 242 -12.86481 1.00000 -12.86481 1.00000
+ 243 0.47632 1.00000 0.47632 1.00000
+ 244 0.49810 1.00000 0.49810 1.00000
+ 245 0.50445 1.00000 0.50445 1.00000
+ 246 0.61568 1.00000 0.61568 1.00000
+ 247 0.64083 1.00000 0.64083 1.00000
+ 248 1.00221 1.00000 1.00221 1.00000
+ 249 1.00839 1.00000 1.00839 1.00000
+ 250 1.01304 1.00000 1.01304 1.00000
+ 251 1.25462 1.00000 1.25462 1.00000
+ 252 1.27075 1.00000 1.27075 1.00000
+ 253 1.40898 1.00000 1.40898 1.00000
+ 254 1.41552 1.00000 1.41552 1.00000
+ 255 1.42389 1.00000 1.42389 1.00000
+ 256 1.52706 1.00000 1.52706 1.00000
+ 257 1.53420 1.00000 1.53420 1.00000
+ 258 1.56505 1.00000 1.56505 1.00000
+ 259 1.58398 1.00000 1.58398 1.00000
+ 260 1.62560 1.00000 1.62560 1.00000
+ 261 1.63474 1.00000 1.63474 1.00000
+ 262 1.64284 1.00000 1.64284 1.00000
+ 263 1.65048 1.00000 1.65048 1.00000
+ 264 1.69016 1.00000 1.69016 1.00000
+ 265 1.70353 1.00000 1.70353 1.00000
+ 266 1.70490 1.00000 1.70490 1.00000
+ 267 1.74253 1.00000 1.74253 1.00000
+ 268 1.76499 1.00000 1.76499 1.00000
+ 269 1.79439 1.00000 1.79439 1.00000
+ 270 1.79555 1.00000 1.79555 1.00000
+ 271 1.83995 1.00000 1.83995 1.00000
+ 272 1.85132 1.00000 1.85132 1.00000
+ 273 1.90581 1.00000 1.90581 1.00000
+ 274 1.92290 1.00000 1.92290 1.00000
+ 275 1.93329 1.00000 1.93329 1.00000
+ 276 2.03731 1.00000 2.03731 1.00000
+ 277 2.11445 1.00000 2.11445 1.00000
+ 278 2.11595 1.00000 2.11595 1.00000
+ 279 2.17174 1.00000 2.17174 1.00000
+ 280 2.21793 1.00000 2.21793 1.00000
+ 281 2.26257 1.00000 2.26257 1.00000
+ 282 2.27186 1.00000 2.27186 1.00000
+ 283 2.30872 1.00000 2.30872 1.00000
+ 284 2.40763 1.00000 2.40763 1.00000
+ 285 2.46196 1.00000 2.46196 1.00000
+ 286 2.49607 1.00000 2.49607 1.00000
+ 287 2.50866 1.00000 2.50866 1.00000
+ 288 2.55940 1.00000 2.55940 1.00000
+ 289 2.57618 1.00000 2.57618 1.00000
+ 290 2.58486 1.00000 2.58486 1.00000
+ 291 2.66972 1.00000 2.66972 1.00000
+ 292 2.67656 1.00000 2.67656 1.00000
+ 293 2.73885 1.00000 2.73885 1.00000
+ 294 2.77909 1.00000 2.77909 1.00000
+ 295 2.81315 1.00000 2.81315 1.00000
+ 296 2.89281 1.00000 2.89281 1.00000
+ 297 2.90047 1.00000 2.90047 1.00000
+ 298 2.93729 1.00000 2.93729 1.00000
+ 299 3.01240 1.00000 3.01240 1.00000
+ 300 3.05200 1.00000 3.05200 1.00000
+ 301 3.06873 1.00000 3.06873 1.00000
+ 302 3.17965 1.00000 3.17965 1.00000
+ 303 3.24821 1.00000 3.24821 1.00000
+ 304 3.30085 1.00000 3.30085 1.00000
+ 305 3.41532 1.00000 3.41532 1.00000
+ 306 3.42379 1.00000 3.42379 1.00000
+ 307 3.45474 1.00000 3.45474 1.00000
+ 308 3.46884 1.00000 3.46884 1.00000
+ 309 3.48012 1.00000 3.48012 1.00000
+ 310 3.60821 1.00000 3.60821 1.00000
+ 311 3.62786 1.00000 3.62786 1.00000
+ 312 3.64083 1.00000 3.64083 1.00000
+ 313 3.78562 1.00000 3.78562 1.00000
+ 314 3.99363 1.00000 3.99363 1.00000
+ 315 4.01929 1.00000 4.01929 1.00000
+ 316 4.04396 1.00000 4.04396 1.00000
+ 317 4.09044 1.00000 4.09044 1.00000
+ 318 4.11147 1.00000 4.11147 1.00000
+ 319 4.12451 1.00000 4.12451 1.00000
+ 320 4.13632 1.00000 4.13632 1.00000
+ 321 4.15404 1.00000 4.15404 1.00000
+ 322 4.17064 1.00000 4.17064 1.00000
+ 323 4.17362 1.00000 4.17362 1.00000
+ 324 4.20256 1.00000 4.20256 1.00000
+ 325 4.22352 1.00000 4.22352 1.00000
+ 326 4.26085 1.00000 4.26085 1.00000
+ 327 4.26710 1.00000 4.26710 1.00000
+ 328 4.31322 1.00000 4.31322 1.00000
+ 329 4.38233 1.00000 4.38233 1.00000
+ 330 4.38497 1.00000 4.38497 1.00000
+ 331 4.39201 1.00000 4.39201 1.00000
+ 332 4.39300 1.00000 4.39300 1.00000
+ 333 4.41251 1.00000 4.41251 1.00000
+ 334 4.42147 1.00000 4.42147 1.00000
+ 335 4.42347 1.00000 4.42347 1.00000
+ 336 4.46058 1.00000 4.46058 1.00000
+ 337 4.46611 1.00000 4.46611 1.00000
+ 338 4.48413 1.00000 4.48413 1.00000
+ 339 4.50491 1.00000 4.50491 1.00000
+ 340 4.50857 1.00000 4.50857 1.00000
+ 341 4.54774 1.00000 4.54774 1.00000
+ 342 4.56034 1.00000 4.56034 1.00000
+ 343 4.56676 1.00000 4.56676 1.00000
+ 344 4.58487 1.00000 4.58487 1.00000
+ 345 4.59751 1.00000 4.59751 1.00000
+ 346 4.60682 1.00000 4.60682 1.00000
+ 347 4.60876 1.00000 4.60876 1.00000
+ 348 4.61133 1.00000 4.61133 1.00000
+ 349 4.63108 1.00000 4.63108 1.00000
+ 350 4.67301 1.00000 4.67301 1.00000
+ 351 4.68534 1.00000 4.68534 1.00000
+ 352 4.71011 1.00000 4.71011 1.00000
+ 353 4.73074 1.00000 4.73074 1.00000
+ 354 4.74263 1.00000 4.74263 1.00000
+ 355 4.78673 1.00000 4.78673 1.00000
+ 356 4.79941 1.00000 4.79941 1.00000
+ 357 4.80742 1.00000 4.80742 1.00000
+ 358 4.81006 1.00000 4.81006 1.00000
+ 359 4.83149 1.00000 4.83149 1.00000
+ 360 4.85945 1.00000 4.85945 1.00000
+ 361 4.87200 1.00000 4.87200 1.00000
+ 362 4.89892 1.00000 4.89892 1.00000
+ 363 4.97514 1.00000 4.97514 1.00000
+ 364 4.98645 1.00000 4.98645 1.00000
+ 365 4.99670 1.00000 4.99670 1.00000
+ 366 5.00455 1.00000 5.00455 1.00000
+ 367 5.01261 1.00000 5.01261 1.00000
+ 368 5.04321 1.00000 5.04321 1.00000
+ 369 5.06328 1.00000 5.06328 1.00000
+ 370 5.11877 1.00000 5.11877 1.00000
+ 371 5.13198 1.00000 5.13198 1.00000
+ 372 5.13613 1.00000 5.13613 1.00000
+ 373 5.22946 0.99999 5.22946 0.99999
+ 374 5.25217 0.99999 5.25217 0.99999
+ 375 5.26189 0.99999 5.26189 0.99999
+ 376 5.27509 0.99999 5.27509 0.99999
+ 377 5.32138 0.99999 5.32138 0.99999
+ 378 5.32232 0.99998 5.32232 0.99998
+ 379 5.36701 0.99998 5.36701 0.99998
+ 380 5.45141 0.99995 5.45141 0.99995
+ 381 5.48691 0.99992 5.48691 0.99992
+ 382 5.51945 0.99989 5.51945 0.99989
+ 383 5.53561 0.99987 5.53561 0.99987
+ 384 7.19956 0.00047 7.19956 0.00047
+ 385 9.51587 0.00000 9.51587 0.00000
+ 386 10.80496 0.00000 10.80496 0.00000
+ 387 10.89981 0.00000 10.89981 0.00000
+ 388 11.02604 0.00000 11.02604 0.00000
+ 389 11.69071 0.00000 11.69071 0.00000
+ 390 12.10752 0.00000 12.10752 0.00000
+ 391 12.21333 0.00000 12.21333 0.00000
+ 392 12.37933 0.00000 12.37933 0.00000
+ 393 12.44736 0.00000 12.44736 0.00000
+ 394 12.49923 0.00000 12.49923 0.00000
+ 395 12.57109 0.00000 12.57109 0.00000
+ 396 12.57542 0.00000 12.57542 0.00000
+ 397 12.62293 0.00000 12.62293 0.00000
+ 398 12.84123 0.00000 12.84123 0.00000
+ 399 12.85763 0.00000 12.85763 0.00000
+ 400 13.04707 0.00000 13.04707 0.00000
+ 401 13.21220 0.00000 13.21220 0.00000
+ 402 13.23636 0.00000 13.23636 0.00000
+ 403 13.52353 0.00000 13.52353 0.00000
+ 404 13.60927 0.00000 13.60927 0.00000
+ 405 13.77483 0.00000 13.77483 0.00000
+ 406 13.84116 0.00000 13.84116 0.00000
+ 407 13.84706 0.00000 13.84706 0.00000
+ 408 14.01589 0.00000 14.01589 0.00000
+ 409 14.02025 0.00000 14.02025 0.00000
+ 410 14.03353 0.00000 14.03353 0.00000
+ 411 14.11918 0.00000 14.11918 0.00000
+ 412 14.21500 0.00000 14.21500 0.00000
+ 413 14.42614 0.00000 14.42614 0.00000
+ 414 14.44101 0.00000 14.44101 0.00000
+ 415 14.45825 0.00000 14.45825 0.00000
+ 416 14.62294 0.00000 14.62294 0.00000
+ 417 14.65625 0.00000 14.65625 0.00000
+ 418 14.82696 0.00000 14.82696 0.00000
+ 419 14.84000 0.00000 14.84000 0.00000
+ 420 14.96401 0.00000 14.96401 0.00000
+ 421 15.01308 0.00000 15.01308 0.00000
+ 422 15.01432 0.00000 15.01432 0.00000
+ 423 15.10575 0.00000 15.10575 0.00000
+ 424 15.18227 0.00000 15.18227 0.00000
+ 425 15.22698 0.00000 15.22698 0.00000
+ 426 15.33573 0.00000 15.33573 0.00000
+ 427 15.42683 0.00000 15.42683 0.00000
+ 428 15.45973 0.00000 15.45973 0.00000
+ 429 15.47094 0.00000 15.47094 0.00000
+ 430 15.50646 0.00000 15.50646 0.00000
+ 431 15.56372 0.00000 15.56372 0.00000
+ 432 15.64150 0.00000 15.64150 0.00000
+ 433 15.75528 0.00000 15.75528 0.00000
+ 434 15.88027 0.00000 15.88027 0.00000
+ 435 15.90198 0.00000 15.90198 0.00000
+ 436 15.98559 0.00000 15.98559 0.00000
+ 437 16.02521 0.00000 16.02521 0.00000
+ 438 16.22593 0.00000 16.22593 0.00000
+ 439 16.25303 0.00000 16.25303 0.00000
+ 440 16.31758 0.00000 16.31758 0.00000
+ 441 16.34775 0.00000 16.34775 0.00000
+ 442 16.36424 0.00000 16.36424 0.00000
+ 443 16.37936 0.00000 16.37936 0.00000
+ 444 16.41721 0.00000 16.41721 0.00000
+ 445 16.42482 0.00000 16.42482 0.00000
+ 446 16.48451 0.00000 16.48451 0.00000
+ 447 16.53854 0.00000 16.53854 0.00000
+ 448 16.55783 0.00000 16.55783 0.00000
+ 449 16.57383 0.00000 16.57383 0.00000
+ 450 16.68938 0.00000 16.68938 0.00000
+ 451 16.69811 0.00000 16.69811 0.00000
+ 452 16.71693 0.00000 16.71693 0.00000
+ 453 16.82600 0.00000 16.82600 0.00000
+ 454 16.87998 0.00000 16.87998 0.00000
+ 455 16.96047 0.00000 16.96047 0.00000
+ 456 17.04169 0.00000 17.04169 0.00000
+ 457 17.09015 0.00000 17.09015 0.00000
+ 458 17.14864 0.00000 17.14864 0.00000
+ 459 17.15700 0.00000 17.15700 0.00000
+ 460 17.19496 0.00000 17.19496 0.00000
+ 461 17.21491 0.00000 17.21491 0.00000
+ 462 17.31673 0.00000 17.31673 0.00000
+ 463 17.32556 0.00000 17.32556 0.00000
+ 464 17.34958 0.00000 17.34958 0.00000
+
+Fermi level: 6.43250
+
+Gap: 1.664 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00665 -0.00309 -0.00039
+ 1 Mg 0.00285 -0.00461 -0.00070
+ 2 Mg 0.00203 0.00207 0.01202
+ 3 Mg 0.00588 -0.00584 -0.00080
+ 4 Mg -0.00285 0.00461 0.00070
+ 5 Mg -0.00969 0.01085 0.01605
+ 6 Mg -0.00665 0.00309 0.00039
+ 7 Mg 0.00453 -0.00150 0.00482
+ 8 Mg -0.01539 -0.01509 -0.00221
+ 9 Mg -0.00588 0.00584 0.00080
+ 10 Mg 0.01152 0.00678 0.00277
+ 11 Mg -0.00203 -0.00207 -0.01202
+ 12 Mg 0.00576 0.00185 -0.00978
+ 13 Mg 0.00519 -0.00395 -0.01199
+ 14 Mg -0.01499 0.01511 -0.02253
+ 15 Mg -0.00303 -0.00131 -0.00980
+ 16 Mg -0.00211 0.00191 -0.00616
+ 17 Mg 0.00287 0.00469 -0.00487
+ 18 Mg 0.00358 0.00541 0.00814
+ 19 Mg 0.00626 0.00186 0.00801
+ 20 Mg 0.00355 0.00540 0.00809
+ 21 Mg 0.02117 -0.00809 -0.01069
+ 22 Mg 0.01144 0.00106 0.00028
+ 23 Mg -0.00841 -0.00315 -0.00849
+ 24 Mg -0.00764 0.00881 -0.01114
+ 25 Mg 0.01739 0.01461 -0.01060
+ 26 Mg 0.00084 0.00523 -0.00133
+ 27 Mg -0.00626 -0.00186 -0.00801
+ 28 Mg -0.00358 -0.00541 -0.00814
+ 29 Mg 0.00211 -0.00191 0.00616
+ 30 Mg 0.00303 0.00131 0.00980
+ 31 Mg 0.01499 -0.01511 0.02253
+ 32 Mg 0.00212 0.00719 -0.00362
+ 33 Mg -0.01739 -0.01461 0.01060
+ 34 Mg 0.00764 -0.00881 0.01114
+ 35 Mg -0.01144 -0.00106 -0.00028
+ 36 Mg -0.02117 0.00809 0.01069
+ 37 Mg -0.00355 -0.00540 -0.00809
+ 38 Mg 0.01538 0.01509 0.00221
+ 39 Mg -0.00453 0.00150 -0.00482
+ 40 Mg -0.00084 -0.00523 0.00133
+ 41 Mg 0.00969 -0.01085 -0.01605
+ 42 Mg -0.00519 0.00395 0.01199
+ 43 Mg -0.00576 -0.00185 0.00978
+ 44 Mg -0.00212 -0.00719 0.00362
+ 45 Mg -0.01152 -0.00678 -0.00277
+ 46 Mg -0.00287 -0.00469 0.00487
+ 47 Mg 0.00841 0.00315 0.00849
+ 48 Mg 0.00000 0.00000 0.00000
+ 49 O 0.02145 0.00076 0.01087
+ 50 O 0.02803 -0.00675 0.00413
+ 51 O 0.01306 -0.01126 0.02980
+ 52 O -0.00676 0.00034 0.00475
+ 53 O 0.04503 0.00761 -0.02486
+ 54 O -0.00000 0.00000 -0.00000
+ 55 O 0.01277 0.00080 0.00195
+ 56 O 0.00676 -0.00034 -0.00475
+ 57 O -0.01099 -0.00387 0.01338
+ 58 O 0.05503 0.00930 -0.03038
+ 59 O -0.00000 -0.00000 -0.00000
+ 60 O 0.00497 0.00220 -0.01175
+ 61 O -0.02803 0.00675 -0.00413
+ 62 O -0.01756 -0.00095 0.00238
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O -0.02145 -0.00076 -0.01087
+ 65 O -0.02987 -0.00505 0.01649
+ 66 O -0.00497 -0.00220 0.01175
+ 67 O -0.01462 0.02156 -0.01988
+ 68 O -0.01233 0.00087 0.01627
+ 69 O -0.01306 0.01126 -0.02980
+ 70 O -0.00935 -0.00158 0.00516
+ 71 O -0.01277 -0.00080 -0.00195
+ 72 O -0.00341 0.01436 -0.00178
+ 73 O -0.01942 -0.00623 0.00126
+ 74 O -0.04503 -0.00761 0.02486
+ 75 O 0.00192 0.00319 -0.02377
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O -0.00723 -0.00271 0.00297
+ 78 O 0.01942 0.00623 -0.00126
+ 79 O 0.00341 -0.01436 0.00178
+ 80 O -0.05503 -0.00930 0.03038
+ 81 O -0.02100 0.00992 -0.02542
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O 0.00888 0.01299 -0.02451
+ 84 O 0.01233 -0.00087 -0.01627
+ 85 O 0.01462 -0.02156 0.01988
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O 0.02987 0.00505 -0.01649
+ 88 O -0.00888 -0.01299 0.02451
+ 89 O 0.01756 0.00095 -0.00238
+ 90 O 0.00000 -0.00000 -0.00000
+ 91 O 0.00935 0.00158 -0.00516
+ 92 O 0.00723 0.00271 -0.00297
+ 93 O 0.01099 0.00388 -0.01338
+ 94 O -0.00192 -0.00319 0.02377
+ 95 O 0.02100 -0.00992 0.02542
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OMg O OMg
+ O MO MgMOMg OMg
+ Mg MgOO OgMO
+ O OggO MgMOMO O
+ OMg MOMg MgMOMg
+ Mg OO OOMgO
+ MO OMgMg MO Mg
+ Mg OMO Mgg OMgOO
+ O Mgg OMgMg
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.249598 0.128267 7.695676 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.540498 -2.156155 7.083552 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.208604 5.239933 7.783512 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.388350 2.911675 7.009850 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.821773 0.122532 7.860465 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.566647 0.607008 6.270954 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.530873 -2.161890 7.248342 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.041479 -1.722581 5.710782 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.384812 -1.274926 4.212690 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.049101 5.222818 7.934168 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.638421 5.683244 6.534409 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.771153 2.894560 7.160506 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.783722 3.393457 5.632796 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.741827 3.725887 4.246660 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.490451 0.514292 6.480150 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.965604 0.931431 5.000527 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.707540 1.440966 3.511203 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.284900 -1.696375 5.727974 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.597327 -1.360787 4.288201 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.015583 -0.765580 2.760038 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.579364 5.675473 6.410069 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.125932 6.259042 5.396738 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.477136 6.513991 3.520774 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.309981 3.323700 5.758940 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.900988 3.447068 4.498935 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.226208 3.971038 2.703119 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.067130 1.009159 4.964753 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421867 1.346615 3.644541 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.840124 1.941823 2.116378 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.144991 -0.859930 2.893375 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.471847 -0.350396 1.404052 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.053001 0.066743 -0.075571 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.270439 6.121984 4.997502 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.944933 6.778113 3.701460 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.182262 7.302084 1.905643 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.195861 4.235160 2.883805 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.844658 4.490109 1.007840 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.860639 5.073679 -0.005490 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.822262 1.855962 2.191889 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.395971 2.303617 0.693797 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.682673 -0.428124 1.439826 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.004098 -0.025973 0.133625 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.289250 7.023265 2.157919 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.502448 7.355694 0.771782 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.760638 4.627167 1.407077 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.357146 5.065907 -0.129830 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.464902 2.277410 0.676604 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.721096 7.425451 0.645639 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202290 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302990 -0.246015 4.702904 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.580326 7.795738 3.954293 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.348959 4.926604 4.650493 ( 0.0000, 0.0000, 0.0000)
+ 52 O 4.965250 2.598004 3.978790 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.714943 -0.120847 4.545802 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.748847 7.611841 3.881563 ( 0.0000, 0.0000, 0.0000)
+ 56 O 7.065827 8.151147 2.425788 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.172648 8.459654 1.179861 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.360583 4.999336 4.427816 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.060016 2.730360 3.852113 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.450751 2.953413 2.450286 ( 0.0000, 0.0000, 0.0000)
+ 62 O 4.972946 3.544867 1.124698 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865540 0.827050 1.701675 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.649632 1.123993 0.480170 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.658709 8.018792 2.552466 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.978062 8.742820 0.905248 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.665638 6.379790 8.160823 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.630234 5.822547 1.754086 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.025928 6.247884 0.350075 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.467572 3.137311 2.523016 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.010363 3.572369 1.112581 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.567489 1.308162 8.241592 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.152393 0.701883 1.858777 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.632195 1.249245 0.322794 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.590863 6.349838 8.308840 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.307412 6.826331 6.702425 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.708363 7.176782 5.291998 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.079309 5.749815 1.976763 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.791353 6.231870 0.417243 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.445173 1.280696 7.913355 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.209263 1.754703 6.783195 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.696787 2.006331 5.499331 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.212182 -0.542958 5.924409 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.992278 6.853796 7.030663 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.254220 7.204285 5.279881 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.307202 4.501267 6.054504 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.153412 1.784655 6.635178 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.453922 2.289497 5.224718 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.805256 -0.668209 6.081785 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.927372 4.517282 5.987336 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:22:44 46.562325 -1.06 +0.0000
+iter: 2 19:22:49 46.482892 -2.08 -2.35 +0.0000
+iter: 3 19:22:53 46.606165c -3.02 -2.35 +0.0000
+iter: 4 19:22:58 46.672258c -3.10 -2.47 +0.0000
+iter: 5 19:23:02 46.696251c -3.59 -2.66 +0.0000
+iter: 6 19:23:07 46.694050c -4.00 -3.19 +0.0000
+iter: 7 19:23:11 46.696505c -4.60 -3.27 +0.0000
+iter: 8 19:23:16 46.696759c -4.78 -3.54 +0.0000
+iter: 9 19:23:20 46.697208c -5.01 -3.59 +0.0000
+iter: 10 19:23:25 46.697411c -6.07 -3.85 +0.0000
+iter: 11 19:23:29 46.697415c -7.02 -4.22c +0.0000
+iter: 12 19:23:34 46.697415c -6.60 -4.27c +0.0000
+iter: 13 19:23:39 46.697421c -6.74 -4.57c +0.0000
+iter: 14 19:23:43 46.697424c -7.93c -4.63c +0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (2.423464, -11.472388, 0.877229) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1296.733431
+Potential: +1809.866578
+External: +0.000000
+XC: -474.525190
+Entropy (-ST): -0.000926
+Local: +8.089930
+SIC: +0.000000
+--------------------------
+Free energy: +46.696961
+Extrapolated: +46.697424
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.00433 1.00000 -71.00433 1.00000
+ 1 -67.08339 1.00000 -67.08339 1.00000
+ 2 -67.08324 1.00000 -67.08324 1.00000
+ 3 -67.06493 1.00000 -67.06493 1.00000
+ 4 -67.06457 1.00000 -67.06457 1.00000
+ 5 -67.06427 1.00000 -67.06427 1.00000
+ 6 -67.06415 1.00000 -67.06415 1.00000
+ 7 -66.98352 1.00000 -66.98352 1.00000
+ 8 -66.98306 1.00000 -66.98306 1.00000
+ 9 -66.98299 1.00000 -66.98299 1.00000
+ 10 -66.98299 1.00000 -66.98299 1.00000
+ 11 -66.83778 1.00000 -66.83778 1.00000
+ 12 -66.83774 1.00000 -66.83774 1.00000
+ 13 -66.83419 1.00000 -66.83419 1.00000
+ 14 -66.83346 1.00000 -66.83346 1.00000
+ 15 -66.74774 1.00000 -66.74774 1.00000
+ 16 -66.74731 1.00000 -66.74731 1.00000
+ 17 -66.74690 1.00000 -66.74690 1.00000
+ 18 -66.74689 1.00000 -66.74689 1.00000
+ 19 -66.74139 1.00000 -66.74139 1.00000
+ 20 -66.74086 1.00000 -66.74086 1.00000
+ 21 -66.74047 1.00000 -66.74047 1.00000
+ 22 -66.74032 1.00000 -66.74032 1.00000
+ 23 -66.73494 1.00000 -66.73494 1.00000
+ 24 -66.73491 1.00000 -66.73491 1.00000
+ 25 -66.73445 1.00000 -66.73445 1.00000
+ 26 -66.73433 1.00000 -66.73433 1.00000
+ 27 -66.56033 1.00000 -66.56033 1.00000
+ 28 -66.55883 1.00000 -66.55883 1.00000
+ 29 -66.55700 1.00000 -66.55700 1.00000
+ 30 -66.55568 1.00000 -66.55568 1.00000
+ 31 -66.54268 1.00000 -66.54268 1.00000
+ 32 -66.54100 1.00000 -66.54100 1.00000
+ 33 -66.54025 1.00000 -66.54025 1.00000
+ 34 -66.53874 1.00000 -66.53874 1.00000
+ 35 -66.40101 1.00000 -66.40101 1.00000
+ 36 -66.40067 1.00000 -66.40067 1.00000
+ 37 -66.40064 1.00000 -66.40064 1.00000
+ 38 -66.40050 1.00000 -66.40050 1.00000
+ 39 -66.32259 1.00000 -66.32259 1.00000
+ 40 -66.32238 1.00000 -66.32238 1.00000
+ 41 -66.30202 1.00000 -66.30202 1.00000
+ 42 -66.30167 1.00000 -66.30167 1.00000
+ 43 -66.29981 1.00000 -66.29981 1.00000
+ 44 -66.29938 1.00000 -66.29938 1.00000
+ 45 -66.29498 1.00000 -66.29498 1.00000
+ 46 -66.29474 1.00000 -66.29474 1.00000
+ 47 -66.21109 1.00000 -66.21109 1.00000
+ 48 -66.21097 1.00000 -66.21097 1.00000
+ 49 -37.76667 1.00000 -37.76667 1.00000
+ 50 -37.73937 1.00000 -37.73937 1.00000
+ 51 -37.68211 1.00000 -37.68211 1.00000
+ 52 -33.89336 1.00000 -33.89336 1.00000
+ 53 -33.89211 1.00000 -33.89211 1.00000
+ 54 -33.86349 1.00000 -33.86349 1.00000
+ 55 -33.86170 1.00000 -33.86170 1.00000
+ 56 -33.86027 1.00000 -33.86027 1.00000
+ 57 -33.86019 1.00000 -33.86019 1.00000
+ 58 -33.79835 1.00000 -33.79835 1.00000
+ 59 -33.79748 1.00000 -33.79748 1.00000
+ 60 -33.79104 1.00000 -33.79104 1.00000
+ 61 -33.78888 1.00000 -33.78888 1.00000
+ 62 -33.78829 1.00000 -33.78829 1.00000
+ 63 -33.78711 1.00000 -33.78711 1.00000
+ 64 -33.78400 1.00000 -33.78400 1.00000
+ 65 -33.78348 1.00000 -33.78348 1.00000
+ 66 -33.77953 1.00000 -33.77953 1.00000
+ 67 -33.77882 1.00000 -33.77882 1.00000
+ 68 -33.77724 1.00000 -33.77724 1.00000
+ 69 -33.77498 1.00000 -33.77498 1.00000
+ 70 -33.75337 1.00000 -33.75337 1.00000
+ 71 -33.75297 1.00000 -33.75297 1.00000
+ 72 -33.74904 1.00000 -33.74904 1.00000
+ 73 -33.74806 1.00000 -33.74806 1.00000
+ 74 -33.71639 1.00000 -33.71639 1.00000
+ 75 -33.71441 1.00000 -33.71441 1.00000
+ 76 -33.70383 1.00000 -33.70383 1.00000
+ 77 -33.70260 1.00000 -33.70260 1.00000
+ 78 -33.69523 1.00000 -33.69523 1.00000
+ 79 -33.69473 1.00000 -33.69473 1.00000
+ 80 -33.69408 1.00000 -33.69408 1.00000
+ 81 -33.69185 1.00000 -33.69185 1.00000
+ 82 -33.64305 1.00000 -33.64305 1.00000
+ 83 -33.64134 1.00000 -33.64134 1.00000
+ 84 -33.60327 1.00000 -33.60327 1.00000
+ 85 -33.60175 1.00000 -33.60175 1.00000
+ 86 -33.56941 1.00000 -33.56941 1.00000
+ 87 -33.56207 1.00000 -33.56207 1.00000
+ 88 -33.55642 1.00000 -33.55642 1.00000
+ 89 -33.55531 1.00000 -33.55531 1.00000
+ 90 -33.54825 1.00000 -33.54825 1.00000
+ 91 -33.54448 1.00000 -33.54448 1.00000
+ 92 -33.54288 1.00000 -33.54288 1.00000
+ 93 -33.54218 1.00000 -33.54218 1.00000
+ 94 -33.51577 1.00000 -33.51577 1.00000
+ 95 -33.51515 1.00000 -33.51515 1.00000
+ 96 -33.51463 1.00000 -33.51463 1.00000
+ 97 -33.51411 1.00000 -33.51411 1.00000
+ 98 -33.51066 1.00000 -33.51066 1.00000
+ 99 -33.50960 1.00000 -33.50960 1.00000
+ 100 -33.50814 1.00000 -33.50814 1.00000
+ 101 -33.50802 1.00000 -33.50802 1.00000
+ 102 -33.49348 1.00000 -33.49348 1.00000
+ 103 -33.49246 1.00000 -33.49246 1.00000
+ 104 -33.49022 1.00000 -33.49022 1.00000
+ 105 -33.49010 1.00000 -33.49010 1.00000
+ 106 -33.48597 1.00000 -33.48597 1.00000
+ 107 -33.48518 1.00000 -33.48518 1.00000
+ 108 -33.48353 1.00000 -33.48353 1.00000
+ 109 -33.48317 1.00000 -33.48317 1.00000
+ 110 -33.47351 1.00000 -33.47351 1.00000
+ 111 -33.47310 1.00000 -33.47310 1.00000
+ 112 -33.47193 1.00000 -33.47193 1.00000
+ 113 -33.47184 1.00000 -33.47184 1.00000
+ 114 -33.46742 1.00000 -33.46742 1.00000
+ 115 -33.46721 1.00000 -33.46721 1.00000
+ 116 -33.46556 1.00000 -33.46556 1.00000
+ 117 -33.46552 1.00000 -33.46552 1.00000
+ 118 -33.46356 1.00000 -33.46356 1.00000
+ 119 -33.46213 1.00000 -33.46213 1.00000
+ 120 -33.45802 1.00000 -33.45802 1.00000
+ 121 -33.45678 1.00000 -33.45678 1.00000
+ 122 -33.45520 1.00000 -33.45520 1.00000
+ 123 -33.45430 1.00000 -33.45430 1.00000
+ 124 -33.44454 1.00000 -33.44454 1.00000
+ 125 -33.44424 1.00000 -33.44424 1.00000
+ 126 -33.44228 1.00000 -33.44228 1.00000
+ 127 -33.44177 1.00000 -33.44177 1.00000
+ 128 -33.44156 1.00000 -33.44156 1.00000
+ 129 -33.44041 1.00000 -33.44041 1.00000
+ 130 -33.33826 1.00000 -33.33826 1.00000
+ 131 -33.33454 1.00000 -33.33454 1.00000
+ 132 -33.32257 1.00000 -33.32257 1.00000
+ 133 -33.32150 1.00000 -33.32150 1.00000
+ 134 -33.31595 1.00000 -33.31595 1.00000
+ 135 -33.31225 1.00000 -33.31225 1.00000
+ 136 -33.31091 1.00000 -33.31091 1.00000
+ 137 -33.30758 1.00000 -33.30758 1.00000
+ 138 -33.30293 1.00000 -33.30293 1.00000
+ 139 -33.29521 1.00000 -33.29521 1.00000
+ 140 -33.29190 1.00000 -33.29190 1.00000
+ 141 -33.28807 1.00000 -33.28807 1.00000
+ 142 -33.28507 1.00000 -33.28507 1.00000
+ 143 -33.28380 1.00000 -33.28380 1.00000
+ 144 -33.28298 1.00000 -33.28298 1.00000
+ 145 -33.27598 1.00000 -33.27598 1.00000
+ 146 -33.26989 1.00000 -33.26989 1.00000
+ 147 -33.26817 1.00000 -33.26817 1.00000
+ 148 -33.26802 1.00000 -33.26802 1.00000
+ 149 -33.26147 1.00000 -33.26147 1.00000
+ 150 -33.25734 1.00000 -33.25734 1.00000
+ 151 -33.25349 1.00000 -33.25349 1.00000
+ 152 -33.23788 1.00000 -33.23788 1.00000
+ 153 -33.23148 1.00000 -33.23148 1.00000
+ 154 -33.15144 1.00000 -33.15144 1.00000
+ 155 -33.15102 1.00000 -33.15102 1.00000
+ 156 -33.15072 1.00000 -33.15072 1.00000
+ 157 -33.15063 1.00000 -33.15063 1.00000
+ 158 -33.13446 1.00000 -33.13446 1.00000
+ 159 -33.13392 1.00000 -33.13392 1.00000
+ 160 -33.13377 1.00000 -33.13377 1.00000
+ 161 -33.13315 1.00000 -33.13315 1.00000
+ 162 -33.13083 1.00000 -33.13083 1.00000
+ 163 -33.13033 1.00000 -33.13033 1.00000
+ 164 -33.13028 1.00000 -33.13028 1.00000
+ 165 -33.12998 1.00000 -33.12998 1.00000
+ 166 -33.06378 1.00000 -33.06378 1.00000
+ 167 -33.06318 1.00000 -33.06318 1.00000
+ 168 -33.06062 1.00000 -33.06062 1.00000
+ 169 -33.06018 1.00000 -33.06018 1.00000
+ 170 -33.05956 1.00000 -33.05956 1.00000
+ 171 -33.05876 1.00000 -33.05876 1.00000
+ 172 -33.05700 1.00000 -33.05700 1.00000
+ 173 -33.05560 1.00000 -33.05560 1.00000
+ 174 -33.05136 1.00000 -33.05136 1.00000
+ 175 -33.05056 1.00000 -33.05056 1.00000
+ 176 -33.04952 1.00000 -33.04952 1.00000
+ 177 -33.04945 1.00000 -33.04945 1.00000
+ 178 -33.04324 1.00000 -33.04324 1.00000
+ 179 -33.04318 1.00000 -33.04318 1.00000
+ 180 -33.04310 1.00000 -33.04310 1.00000
+ 181 -33.04299 1.00000 -33.04299 1.00000
+ 182 -33.02883 1.00000 -33.02883 1.00000
+ 183 -33.02865 1.00000 -33.02865 1.00000
+ 184 -33.02721 1.00000 -33.02721 1.00000
+ 185 -33.02702 1.00000 -33.02702 1.00000
+ 186 -33.01767 1.00000 -33.01767 1.00000
+ 187 -33.01744 1.00000 -33.01744 1.00000
+ 188 -33.01416 1.00000 -33.01416 1.00000
+ 189 -33.01334 1.00000 -33.01334 1.00000
+ 190 -32.95706 1.00000 -32.95706 1.00000
+ 191 -32.95636 1.00000 -32.95636 1.00000
+ 192 -32.95625 1.00000 -32.95625 1.00000
+ 193 -32.95582 1.00000 -32.95582 1.00000
+ 194 -32.93585 1.00000 -32.93585 1.00000
+ 195 -32.93455 1.00000 -32.93455 1.00000
+ 196 -14.34370 1.00000 -14.34370 1.00000
+ 197 -13.92065 1.00000 -13.92065 1.00000
+ 198 -13.86960 1.00000 -13.86960 1.00000
+ 199 -13.85304 1.00000 -13.85304 1.00000
+ 200 -13.85119 1.00000 -13.85119 1.00000
+ 201 -13.84065 1.00000 -13.84065 1.00000
+ 202 -13.81774 1.00000 -13.81774 1.00000
+ 203 -13.76740 1.00000 -13.76740 1.00000
+ 204 -13.75797 1.00000 -13.75797 1.00000
+ 205 -13.73497 1.00000 -13.73497 1.00000
+ 206 -13.71823 1.00000 -13.71823 1.00000
+ 207 -13.65621 1.00000 -13.65621 1.00000
+ 208 -13.58540 1.00000 -13.58540 1.00000
+ 209 -13.55931 1.00000 -13.55931 1.00000
+ 210 -13.54725 1.00000 -13.54725 1.00000
+ 211 -13.53967 1.00000 -13.53967 1.00000
+ 212 -13.49712 1.00000 -13.49712 1.00000
+ 213 -13.41262 1.00000 -13.41262 1.00000
+ 214 -13.40822 1.00000 -13.40822 1.00000
+ 215 -13.35232 1.00000 -13.35232 1.00000
+ 216 -13.33788 1.00000 -13.33788 1.00000
+ 217 -13.32322 1.00000 -13.32322 1.00000
+ 218 -13.30867 1.00000 -13.30867 1.00000
+ 219 -13.30264 1.00000 -13.30264 1.00000
+ 220 -13.27834 1.00000 -13.27834 1.00000
+ 221 -13.26139 1.00000 -13.26139 1.00000
+ 222 -13.25922 1.00000 -13.25922 1.00000
+ 223 -13.21930 1.00000 -13.21930 1.00000
+ 224 -13.21707 1.00000 -13.21707 1.00000
+ 225 -13.18835 1.00000 -13.18835 1.00000
+ 226 -13.18164 1.00000 -13.18164 1.00000
+ 227 -13.17987 1.00000 -13.17987 1.00000
+ 228 -13.17159 1.00000 -13.17159 1.00000
+ 229 -13.16446 1.00000 -13.16446 1.00000
+ 230 -13.13144 1.00000 -13.13144 1.00000
+ 231 -13.12897 1.00000 -13.12897 1.00000
+ 232 -13.12004 1.00000 -13.12004 1.00000
+ 233 -13.10307 1.00000 -13.10307 1.00000
+ 234 -13.09506 1.00000 -13.09506 1.00000
+ 235 -13.08755 1.00000 -13.08755 1.00000
+ 236 -13.08198 1.00000 -13.08198 1.00000
+ 237 -13.06854 1.00000 -13.06854 1.00000
+ 238 -13.04610 1.00000 -13.04610 1.00000
+ 239 -13.02837 1.00000 -13.02837 1.00000
+ 240 -12.97251 1.00000 -12.97251 1.00000
+ 241 -12.93276 1.00000 -12.93276 1.00000
+ 242 -12.85086 1.00000 -12.85086 1.00000
+ 243 0.48844 1.00000 0.48844 1.00000
+ 244 0.52262 1.00000 0.52262 1.00000
+ 245 0.54020 1.00000 0.54020 1.00000
+ 246 0.65904 1.00000 0.65904 1.00000
+ 247 0.85669 1.00000 0.85669 1.00000
+ 248 1.03919 1.00000 1.03919 1.00000
+ 249 1.07144 1.00000 1.07144 1.00000
+ 250 1.07480 1.00000 1.07480 1.00000
+ 251 1.26276 1.00000 1.26276 1.00000
+ 252 1.32090 1.00000 1.32090 1.00000
+ 253 1.35682 1.00000 1.35682 1.00000
+ 254 1.40759 1.00000 1.40759 1.00000
+ 255 1.45402 1.00000 1.45402 1.00000
+ 256 1.52867 1.00000 1.52867 1.00000
+ 257 1.55211 1.00000 1.55211 1.00000
+ 258 1.56262 1.00000 1.56262 1.00000
+ 259 1.58061 1.00000 1.58061 1.00000
+ 260 1.58418 1.00000 1.58418 1.00000
+ 261 1.62055 1.00000 1.62055 1.00000
+ 262 1.65154 1.00000 1.65154 1.00000
+ 263 1.67766 1.00000 1.67766 1.00000
+ 264 1.68978 1.00000 1.68978 1.00000
+ 265 1.71175 1.00000 1.71175 1.00000
+ 266 1.73542 1.00000 1.73542 1.00000
+ 267 1.74260 1.00000 1.74260 1.00000
+ 268 1.77902 1.00000 1.77902 1.00000
+ 269 1.78331 1.00000 1.78331 1.00000
+ 270 1.86656 1.00000 1.86656 1.00000
+ 271 1.89358 1.00000 1.89358 1.00000
+ 272 1.89878 1.00000 1.89878 1.00000
+ 273 1.91652 1.00000 1.91652 1.00000
+ 274 1.93213 1.00000 1.93213 1.00000
+ 275 1.95064 1.00000 1.95064 1.00000
+ 276 2.06514 1.00000 2.06514 1.00000
+ 277 2.15696 1.00000 2.15696 1.00000
+ 278 2.18661 1.00000 2.18661 1.00000
+ 279 2.18672 1.00000 2.18672 1.00000
+ 280 2.24227 1.00000 2.24227 1.00000
+ 281 2.26729 1.00000 2.26729 1.00000
+ 282 2.28318 1.00000 2.28318 1.00000
+ 283 2.28391 1.00000 2.28391 1.00000
+ 284 2.43325 1.00000 2.43325 1.00000
+ 285 2.44516 1.00000 2.44516 1.00000
+ 286 2.46126 1.00000 2.46126 1.00000
+ 287 2.51746 1.00000 2.51746 1.00000
+ 288 2.51930 1.00000 2.51930 1.00000
+ 289 2.54611 1.00000 2.54611 1.00000
+ 290 2.58712 1.00000 2.58712 1.00000
+ 291 2.62317 1.00000 2.62317 1.00000
+ 292 2.69955 1.00000 2.69955 1.00000
+ 293 2.73250 1.00000 2.73250 1.00000
+ 294 2.83907 1.00000 2.83907 1.00000
+ 295 2.84209 1.00000 2.84209 1.00000
+ 296 2.90053 1.00000 2.90053 1.00000
+ 297 2.94639 1.00000 2.94639 1.00000
+ 298 2.95920 1.00000 2.95920 1.00000
+ 299 3.05480 1.00000 3.05480 1.00000
+ 300 3.07245 1.00000 3.07245 1.00000
+ 301 3.08753 1.00000 3.08753 1.00000
+ 302 3.20597 1.00000 3.20597 1.00000
+ 303 3.23056 1.00000 3.23056 1.00000
+ 304 3.34235 1.00000 3.34235 1.00000
+ 305 3.41235 1.00000 3.41235 1.00000
+ 306 3.44533 1.00000 3.44533 1.00000
+ 307 3.47342 1.00000 3.47342 1.00000
+ 308 3.48387 1.00000 3.48387 1.00000
+ 309 3.50766 1.00000 3.50766 1.00000
+ 310 3.60345 1.00000 3.60345 1.00000
+ 311 3.61032 1.00000 3.61032 1.00000
+ 312 3.63584 1.00000 3.63584 1.00000
+ 313 3.77747 1.00000 3.77747 1.00000
+ 314 3.90784 1.00000 3.90784 1.00000
+ 315 3.93087 1.00000 3.93087 1.00000
+ 316 3.95248 1.00000 3.95248 1.00000
+ 317 4.01625 1.00000 4.01625 1.00000
+ 318 4.06679 1.00000 4.06679 1.00000
+ 319 4.10048 1.00000 4.10048 1.00000
+ 320 4.13819 1.00000 4.13819 1.00000
+ 321 4.14177 1.00000 4.14177 1.00000
+ 322 4.14750 1.00000 4.14750 1.00000
+ 323 4.20417 1.00000 4.20417 1.00000
+ 324 4.21045 1.00000 4.21045 1.00000
+ 325 4.21295 1.00000 4.21295 1.00000
+ 326 4.25327 1.00000 4.25327 1.00000
+ 327 4.25560 1.00000 4.25560 1.00000
+ 328 4.27847 1.00000 4.27847 1.00000
+ 329 4.31352 1.00000 4.31352 1.00000
+ 330 4.31468 1.00000 4.31468 1.00000
+ 331 4.36779 1.00000 4.36779 1.00000
+ 332 4.38178 1.00000 4.38178 1.00000
+ 333 4.38751 1.00000 4.38751 1.00000
+ 334 4.41504 1.00000 4.41504 1.00000
+ 335 4.47366 1.00000 4.47366 1.00000
+ 336 4.47725 1.00000 4.47725 1.00000
+ 337 4.48159 1.00000 4.48159 1.00000
+ 338 4.49497 1.00000 4.49497 1.00000
+ 339 4.51526 1.00000 4.51526 1.00000
+ 340 4.51674 1.00000 4.51674 1.00000
+ 341 4.52174 1.00000 4.52174 1.00000
+ 342 4.54248 1.00000 4.54248 1.00000
+ 343 4.55803 1.00000 4.55803 1.00000
+ 344 4.57814 1.00000 4.57814 1.00000
+ 345 4.59358 1.00000 4.59358 1.00000
+ 346 4.60949 1.00000 4.60949 1.00000
+ 347 4.61600 1.00000 4.61600 1.00000
+ 348 4.61802 1.00000 4.61802 1.00000
+ 349 4.66505 1.00000 4.66505 1.00000
+ 350 4.67020 1.00000 4.67020 1.00000
+ 351 4.68139 1.00000 4.68139 1.00000
+ 352 4.69868 1.00000 4.69868 1.00000
+ 353 4.74390 1.00000 4.74390 1.00000
+ 354 4.75788 1.00000 4.75788 1.00000
+ 355 4.78502 1.00000 4.78502 1.00000
+ 356 4.79383 1.00000 4.79383 1.00000
+ 357 4.80957 1.00000 4.80957 1.00000
+ 358 4.81077 1.00000 4.81077 1.00000
+ 359 4.84286 1.00000 4.84286 1.00000
+ 360 4.85364 1.00000 4.85364 1.00000
+ 361 4.90981 1.00000 4.90981 1.00000
+ 362 4.92435 1.00000 4.92435 1.00000
+ 363 4.93855 1.00000 4.93855 1.00000
+ 364 4.98409 1.00000 4.98409 1.00000
+ 365 4.99756 1.00000 4.99756 1.00000
+ 366 5.00770 1.00000 5.00770 1.00000
+ 367 5.04724 1.00000 5.04724 1.00000
+ 368 5.07783 1.00000 5.07783 1.00000
+ 369 5.09311 1.00000 5.09311 1.00000
+ 370 5.10923 1.00000 5.10923 1.00000
+ 371 5.13719 1.00000 5.13719 1.00000
+ 372 5.18996 1.00000 5.18996 1.00000
+ 373 5.20916 1.00000 5.20916 1.00000
+ 374 5.25934 1.00000 5.25934 1.00000
+ 375 5.28628 1.00000 5.28628 1.00000
+ 376 5.30653 1.00000 5.30653 1.00000
+ 377 5.33338 0.99999 5.33338 0.99999
+ 378 5.35113 0.99999 5.35113 0.99999
+ 379 5.35318 0.99999 5.35318 0.99999
+ 380 5.41645 0.99999 5.41645 0.99999
+ 381 5.50313 0.99997 5.50313 0.99997
+ 382 5.55621 0.99994 5.55621 0.99994
+ 383 5.57970 0.99993 5.57970 0.99993
+ 384 7.37103 0.00022 7.37103 0.00022
+ 385 9.52218 0.00000 9.52218 0.00000
+ 386 10.64155 0.00000 10.64155 0.00000
+ 387 10.83589 0.00000 10.83589 0.00000
+ 388 11.35582 0.00000 11.35582 0.00000
+ 389 11.58443 0.00000 11.58443 0.00000
+ 390 11.99159 0.00000 11.99159 0.00000
+ 391 12.09601 0.00000 12.09601 0.00000
+ 392 12.31891 0.00000 12.31891 0.00000
+ 393 12.32381 0.00000 12.32381 0.00000
+ 394 12.40664 0.00000 12.40664 0.00000
+ 395 12.48737 0.00000 12.48737 0.00000
+ 396 12.49676 0.00000 12.49676 0.00000
+ 397 12.52066 0.00000 12.52066 0.00000
+ 398 12.78069 0.00000 12.78069 0.00000
+ 399 12.87047 0.00000 12.87047 0.00000
+ 400 13.04162 0.00000 13.04162 0.00000
+ 401 13.09027 0.00000 13.09027 0.00000
+ 402 13.26598 0.00000 13.26598 0.00000
+ 403 13.46715 0.00000 13.46715 0.00000
+ 404 13.57369 0.00000 13.57369 0.00000
+ 405 13.65345 0.00000 13.65345 0.00000
+ 406 13.81302 0.00000 13.81302 0.00000
+ 407 13.83327 0.00000 13.83327 0.00000
+ 408 14.01132 0.00000 14.01132 0.00000
+ 409 14.03027 0.00000 14.03027 0.00000
+ 410 14.04057 0.00000 14.04057 0.00000
+ 411 14.14665 0.00000 14.14665 0.00000
+ 412 14.15975 0.00000 14.15975 0.00000
+ 413 14.31803 0.00000 14.31803 0.00000
+ 414 14.32227 0.00000 14.32227 0.00000
+ 415 14.39004 0.00000 14.39004 0.00000
+ 416 14.47432 0.00000 14.47432 0.00000
+ 417 14.53661 0.00000 14.53661 0.00000
+ 418 14.55083 0.00000 14.55083 0.00000
+ 419 14.71127 0.00000 14.71127 0.00000
+ 420 14.92788 0.00000 14.92788 0.00000
+ 421 14.93005 0.00000 14.93005 0.00000
+ 422 15.03779 0.00000 15.03779 0.00000
+ 423 15.09700 0.00000 15.09700 0.00000
+ 424 15.15013 0.00000 15.15013 0.00000
+ 425 15.19947 0.00000 15.19947 0.00000
+ 426 15.29284 0.00000 15.29284 0.00000
+ 427 15.36469 0.00000 15.36469 0.00000
+ 428 15.38118 0.00000 15.38118 0.00000
+ 429 15.45761 0.00000 15.45761 0.00000
+ 430 15.50771 0.00000 15.50771 0.00000
+ 431 15.54265 0.00000 15.54265 0.00000
+ 432 15.57615 0.00000 15.57615 0.00000
+ 433 15.66581 0.00000 15.66581 0.00000
+ 434 15.74481 0.00000 15.74481 0.00000
+ 435 15.83751 0.00000 15.83751 0.00000
+ 436 15.92633 0.00000 15.92633 0.00000
+ 437 15.93193 0.00000 15.93193 0.00000
+ 438 16.11289 0.00000 16.11289 0.00000
+ 439 16.20715 0.00000 16.20715 0.00000
+ 440 16.32952 0.00000 16.32952 0.00000
+ 441 16.35467 0.00000 16.35467 0.00000
+ 442 16.38073 0.00000 16.38073 0.00000
+ 443 16.41190 0.00000 16.41190 0.00000
+ 444 16.43637 0.00000 16.43637 0.00000
+ 445 16.43750 0.00000 16.43750 0.00000
+ 446 16.47408 0.00000 16.47408 0.00000
+ 447 16.48811 0.00000 16.48811 0.00000
+ 448 16.57396 0.00000 16.57396 0.00000
+ 449 16.59023 0.00000 16.59023 0.00000
+ 450 16.61281 0.00000 16.61281 0.00000
+ 451 16.63738 0.00000 16.63738 0.00000
+ 452 16.73980 0.00000 16.73980 0.00000
+ 453 16.84257 0.00000 16.84257 0.00000
+ 454 16.86824 0.00000 16.86824 0.00000
+ 455 16.91131 0.00000 16.91131 0.00000
+ 456 16.98528 0.00000 16.98528 0.00000
+ 457 17.12217 0.00000 17.12217 0.00000
+ 458 17.14484 0.00000 17.14484 0.00000
+ 459 17.20453 0.00000 17.20453 0.00000
+ 460 17.22231 0.00000 17.22231 0.00000
+ 461 17.27210 0.00000 17.27210 0.00000
+ 462 17.28684 0.00000 17.28684 0.00000
+ 463 17.40452 0.00000 17.40452 0.00000
+ 464 17.49999 0.00000 17.49999 0.00000
+
+Fermi level: 6.53036
+
+Gap: 1.791 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.09533 0.05930 0.17332
+ 1 Mg -0.06062 -0.09535 0.06152
+ 2 Mg 0.05539 0.07987 -0.06511
+ 3 Mg -0.03606 0.02095 0.03465
+ 4 Mg 0.06062 0.09535 -0.06152
+ 5 Mg -0.19923 0.04632 0.16382
+ 6 Mg -0.09533 -0.05930 -0.17332
+ 7 Mg -0.05573 -0.01247 0.16712
+ 8 Mg -0.22352 -0.11778 0.06956
+ 9 Mg 0.03606 -0.02095 -0.03465
+ 10 Mg 0.02984 -0.02810 -0.08751
+ 11 Mg -0.05539 -0.07987 0.06511
+ 12 Mg -0.03040 -0.03374 -0.00038
+ 13 Mg 0.08026 0.04671 0.02673
+ 14 Mg -0.07440 0.06376 -0.11525
+ 15 Mg -0.15367 0.03299 -0.09724
+ 16 Mg -0.16942 -0.02559 -0.04283
+ 17 Mg -0.08082 -0.05685 -0.18133
+ 18 Mg 0.00397 0.07907 0.03141
+ 19 Mg 0.01205 -0.05693 0.17542
+ 20 Mg 0.01955 0.03861 0.04724
+ 21 Mg 0.19619 -0.16099 -0.38435
+ 22 Mg -0.02343 0.02464 0.03010
+ 23 Mg 0.10186 -0.05329 -0.02171
+ 24 Mg -0.17474 0.24874 -0.24037
+ 25 Mg 0.37554 0.25763 0.06872
+ 26 Mg -0.10543 0.06728 0.03015
+ 27 Mg -0.01205 0.05693 -0.17542
+ 28 Mg -0.00397 -0.07907 -0.03141
+ 29 Mg 0.16942 0.02559 0.04283
+ 30 Mg 0.15367 -0.03299 0.09724
+ 31 Mg 0.07440 -0.06376 0.11525
+ 32 Mg -0.04141 -0.03404 0.00812
+ 33 Mg -0.37554 -0.25763 -0.06872
+ 34 Mg 0.17474 -0.24873 0.24037
+ 35 Mg 0.02343 -0.02464 -0.03010
+ 36 Mg -0.19619 0.16099 0.38435
+ 37 Mg -0.01955 -0.03861 -0.04724
+ 38 Mg 0.22352 0.11778 -0.06956
+ 39 Mg 0.05573 0.01247 -0.16712
+ 40 Mg 0.10543 -0.06728 -0.03015
+ 41 Mg 0.19923 -0.04632 -0.16382
+ 42 Mg -0.08026 -0.04671 -0.02673
+ 43 Mg 0.03040 0.03374 0.00038
+ 44 Mg 0.04141 0.03404 -0.00812
+ 45 Mg -0.02984 0.02810 0.08751
+ 46 Mg 0.08082 0.05685 0.18133
+ 47 Mg -0.10186 0.05329 0.02171
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.22976 0.18793 -0.31476
+ 50 O -0.49426 -0.22198 -0.07095
+ 51 O 0.07104 0.12230 -0.15621
+ 52 O 0.72784 0.10429 -0.30515
+ 53 O -0.16572 -0.02801 0.09149
+ 54 O 0.00000 -0.00000 -0.00000
+ 55 O 0.05418 -0.02942 0.05093
+ 56 O -0.72784 -0.10429 0.30515
+ 57 O 0.35618 0.31140 -0.23348
+ 58 O 0.04621 0.00781 -0.02551
+ 59 O 0.00000 -0.00000 0.00000
+ 60 O -0.02255 0.03477 -0.06839
+ 61 O 0.49426 0.22198 0.07095
+ 62 O 0.45039 -0.17506 -0.21179
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O -0.22976 -0.18793 0.31476
+ 65 O 0.69622 0.11768 -0.38435
+ 66 O 0.02255 -0.03477 0.06839
+ 67 O 0.14506 -0.09547 0.23353
+ 68 O -0.03630 0.10279 0.03592
+ 69 O -0.07104 -0.12230 0.15621
+ 70 O -0.20422 -0.03452 0.11274
+ 71 O -0.05418 0.02942 -0.05093
+ 72 O 0.06660 0.09130 0.14859
+ 73 O -0.02183 -0.11261 -0.00383
+ 74 O 0.16572 0.02801 -0.09149
+ 75 O 0.42317 -0.07756 -0.04570
+ 76 O 0.00000 -0.00000 0.00000
+ 77 O 0.64305 0.12743 -0.45165
+ 78 O 0.02183 0.11261 0.00383
+ 79 O -0.06660 -0.09130 -0.14859
+ 80 O -0.04621 -0.00781 0.02551
+ 81 O 0.19588 -0.07718 0.00886
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.24466 0.09708 0.47887
+ 84 O 0.03630 -0.10279 -0.03592
+ 85 O -0.14506 0.09547 -0.23353
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O -0.69622 -0.11768 0.38435
+ 88 O 0.24466 -0.09708 -0.47887
+ 89 O -0.45039 0.17506 0.21179
+ 90 O 0.00000 -0.00000 0.00000
+ 91 O 0.20422 0.03452 -0.11274
+ 92 O -0.64305 -0.12743 0.45165
+ 93 O -0.35618 -0.31140 0.23348
+ 94 O -0.42317 0.07756 0.04570
+ 95 O -0.19588 0.07718 -0.00886
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg OOMg
+ MgO Mg MgOMg OMg
+ O MgOO O OMO
+ O Mgg MOMg O
+ OMg MOMgg MgMOMg
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.268773 0.130003 7.767982 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.567697 -2.167770 7.108637 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.187558 5.258755 7.784659 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.406617 2.905680 7.051146 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.848972 0.134147 7.835381 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.655179 0.579994 6.323961 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.550048 -2.163626 7.176036 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.001190 -1.726112 5.726504 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.479821 -1.278937 4.261008 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030834 5.228813 7.892872 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.617708 5.669910 6.472904 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.750108 2.875738 7.159358 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.830185 3.360176 5.662889 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.799734 3.752510 4.264763 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.475055 0.516914 6.453063 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.903839 0.956954 4.995779 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.742789 1.431326 3.538496 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.215877 -1.713019 5.704358 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.583983 -1.334407 4.272107 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004896 -0.805005 2.810189 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.569467 5.675417 6.392124 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.150548 6.243509 5.329475 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.533724 6.529853 3.547571 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.324325 3.310860 5.738255 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.886527 3.470554 4.479933 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.186755 3.989079 2.762191 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.029813 1.009869 4.975285 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442346 1.386040 3.594390 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.853467 1.915442 2.132472 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.180240 -0.850291 2.866083 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.533611 -0.375919 1.408800 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.037604 0.064121 -0.048484 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.225590 6.117311 4.991050 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.905480 6.760072 3.642388 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.167802 7.278597 1.924646 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.252450 4.219298 2.857008 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.869273 4.505642 1.075103 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.850742 5.073735 0.012455 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.917272 1.859972 2.143571 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.438641 2.307147 0.678075 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.719989 -0.428834 1.429294 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.092630 0.001041 0.080618 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.231343 6.996641 2.139816 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.548910 7.388975 0.741690 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.805487 4.631841 1.413529 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.336433 5.079242 -0.068325 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.533925 2.294054 0.700221 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.706752 7.438291 0.666324 ( 0.0000, 0.0000, 0.0000)
+ 48 Mg 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302944 -0.214182 4.635285 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.502169 7.777822 3.934976 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.296050 4.958630 4.568815 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.060382 2.612032 3.938806 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.778290 -0.131555 4.580773 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.753996 7.573931 3.869509 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.970695 8.137120 2.465773 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.250001 8.521288 1.129328 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.508060 4.974408 4.509231 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.057812 2.767026 3.868227 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.528908 2.971329 2.469603 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.069094 3.512560 1.079448 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865494 0.795217 1.769294 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.814540 1.151867 0.389133 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.660914 7.982126 2.536352 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.956211 8.736747 0.942970 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.676707 6.390716 8.144967 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.577325 5.790522 1.835764 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.018171 6.246573 0.354357 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.472722 3.175220 2.535070 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.039948 3.585161 1.170089 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.588924 1.302729 8.239504 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.215741 0.712590 1.823806 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.696237 1.228229 0.355084 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.506630 6.366128 8.249806 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.285978 6.831764 6.704513 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.678778 7.163991 5.234490 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.226785 5.774743 1.895348 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.840654 6.199235 0.500913 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.472798 1.280732 7.991070 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.198194 1.743776 6.799050 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.674936 2.012404 5.461609 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.377089 -0.570832 6.015446 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.964653 6.853761 6.952948 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.350369 7.236591 5.325131 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.299446 4.502578 6.050222 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.069180 1.768365 6.694211 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.531276 2.227864 5.275251 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.741214 -0.647194 6.049495 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.878071 4.549917 5.903666 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 19:23:52 45.717943 -1.09 -0.0000
+iter: 2 19:23:56 45.674565 -2.13 -2.35 -0.0000
+iter: 3 19:24:01 45.881197c -2.92 -2.36 -0.0000
+iter: 4 19:24:05 45.916722c -3.31 -2.53 -0.0000
+iter: 5 19:24:10 45.937524c -3.62 -2.65 -0.0000
+iter: 6 19:24:14 45.937375c -3.57 -3.09 +0.0000
+iter: 7 19:24:19 45.940607c -4.84 -3.20 +0.0000
+iter: 8 19:24:23 45.944152c -4.29 -3.31 +0.0000
+iter: 9 19:24:28 45.944250c -5.68 -3.72 +0.0000
+iter: 10 19:24:32 45.944302c -5.59 -3.73 +0.0000
+iter: 11 19:24:37 45.944443c -5.88 -3.96 +0.0000
+iter: 12 19:24:41 45.944444c -6.84 -4.32c +0.0000
+iter: 13 19:24:46 45.944439c -6.76 -4.35c +0.0000
+iter: 14 19:24:51 45.944443c -7.30 -4.58c +0.0000
+iter: 15 19:24:55 45.944443c -7.36 -4.74c +0.0000
+iter: 16 19:25:00 45.944442c -7.35 -4.74c +0.0000
+iter: 17 19:25:04 45.944444c -8.13c -4.90c +0.0000
+
+Converged after 17 iterations.
+
+Dipole moment: (1.721370, -9.531882, 0.199597) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 Mg ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -362952.657698)
+
+Kinetic: -1307.895267
+Potential: +1818.397806
+External: +0.000000
+XC: -473.339819
+Entropy (-ST): -0.001706
+Local: +8.782577
+SIC: +0.000000
+--------------------------
+Free energy: +45.943591
+Extrapolated: +45.944444
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -71.26039 1.00000 -71.26039 1.00000
+ 1 -66.99405 1.00000 -66.99405 1.00000
+ 2 -66.99398 1.00000 -66.99398 1.00000
+ 3 -66.94427 1.00000 -66.94427 1.00000
+ 4 -66.94366 1.00000 -66.94366 1.00000
+ 5 -66.94358 1.00000 -66.94358 1.00000
+ 6 -66.94304 1.00000 -66.94304 1.00000
+ 7 -66.83664 1.00000 -66.83664 1.00000
+ 8 -66.83586 1.00000 -66.83586 1.00000
+ 9 -66.83572 1.00000 -66.83572 1.00000
+ 10 -66.83547 1.00000 -66.83547 1.00000
+ 11 -66.77389 1.00000 -66.77389 1.00000
+ 12 -66.77261 1.00000 -66.77261 1.00000
+ 13 -66.77170 1.00000 -66.77170 1.00000
+ 14 -66.77092 1.00000 -66.77092 1.00000
+ 15 -66.76580 1.00000 -66.76580 1.00000
+ 16 -66.76574 1.00000 -66.76574 1.00000
+ 17 -66.76519 1.00000 -66.76519 1.00000
+ 18 -66.76516 1.00000 -66.76516 1.00000
+ 19 -66.69661 1.00000 -66.69661 1.00000
+ 20 -66.69626 1.00000 -66.69626 1.00000
+ 21 -66.69422 1.00000 -66.69422 1.00000
+ 22 -66.69384 1.00000 -66.69384 1.00000
+ 23 -66.68332 1.00000 -66.68332 1.00000
+ 24 -66.68285 1.00000 -66.68285 1.00000
+ 25 -66.68237 1.00000 -66.68237 1.00000
+ 26 -66.68234 1.00000 -66.68234 1.00000
+ 27 -66.66530 1.00000 -66.66530 1.00000
+ 28 -66.66360 1.00000 -66.66360 1.00000
+ 29 -66.66357 1.00000 -66.66357 1.00000
+ 30 -66.66218 1.00000 -66.66218 1.00000
+ 31 -66.55571 1.00000 -66.55571 1.00000
+ 32 -66.55535 1.00000 -66.55535 1.00000
+ 33 -66.55482 1.00000 -66.55482 1.00000
+ 34 -66.55479 1.00000 -66.55479 1.00000
+ 35 -66.46598 1.00000 -66.46598 1.00000
+ 36 -66.46550 1.00000 -66.46550 1.00000
+ 37 -66.46518 1.00000 -66.46518 1.00000
+ 38 -66.46507 1.00000 -66.46507 1.00000
+ 39 -66.45269 1.00000 -66.45269 1.00000
+ 40 -66.45246 1.00000 -66.45246 1.00000
+ 41 -66.40806 1.00000 -66.40806 1.00000
+ 42 -66.40778 1.00000 -66.40778 1.00000
+ 43 -66.32595 1.00000 -66.32595 1.00000
+ 44 -66.32594 1.00000 -66.32594 1.00000
+ 45 -66.32428 1.00000 -66.32428 1.00000
+ 46 -66.32371 1.00000 -66.32371 1.00000
+ 47 -66.32173 1.00000 -66.32173 1.00000
+ 48 -66.32164 1.00000 -66.32164 1.00000
+ 49 -37.99512 1.00000 -37.99512 1.00000
+ 50 -37.98650 1.00000 -37.98650 1.00000
+ 51 -37.97458 1.00000 -37.97458 1.00000
+ 52 -33.81010 1.00000 -33.81010 1.00000
+ 53 -33.80860 1.00000 -33.80860 1.00000
+ 54 -33.75939 1.00000 -33.75939 1.00000
+ 55 -33.75711 1.00000 -33.75711 1.00000
+ 56 -33.75629 1.00000 -33.75629 1.00000
+ 57 -33.75622 1.00000 -33.75622 1.00000
+ 58 -33.70476 1.00000 -33.70476 1.00000
+ 59 -33.70459 1.00000 -33.70459 1.00000
+ 60 -33.70095 1.00000 -33.70095 1.00000
+ 61 -33.70007 1.00000 -33.70007 1.00000
+ 62 -33.66043 1.00000 -33.66043 1.00000
+ 63 -33.65789 1.00000 -33.65789 1.00000
+ 64 -33.65709 1.00000 -33.65709 1.00000
+ 65 -33.65699 1.00000 -33.65699 1.00000
+ 66 -33.65620 1.00000 -33.65620 1.00000
+ 67 -33.65536 1.00000 -33.65536 1.00000
+ 68 -33.65415 1.00000 -33.65415 1.00000
+ 69 -33.65083 1.00000 -33.65083 1.00000
+ 70 -33.60019 1.00000 -33.60019 1.00000
+ 71 -33.59907 1.00000 -33.59907 1.00000
+ 72 -33.59551 1.00000 -33.59551 1.00000
+ 73 -33.59385 1.00000 -33.59385 1.00000
+ 74 -33.58615 1.00000 -33.58615 1.00000
+ 75 -33.58014 1.00000 -33.58014 1.00000
+ 76 -33.56519 1.00000 -33.56519 1.00000
+ 77 -33.56076 1.00000 -33.56076 1.00000
+ 78 -33.56038 1.00000 -33.56038 1.00000
+ 79 -33.56031 1.00000 -33.56031 1.00000
+ 80 -33.55918 1.00000 -33.55918 1.00000
+ 81 -33.55407 1.00000 -33.55407 1.00000
+ 82 -33.53813 1.00000 -33.53813 1.00000
+ 83 -33.53575 1.00000 -33.53575 1.00000
+ 84 -33.53437 1.00000 -33.53437 1.00000
+ 85 -33.53353 1.00000 -33.53353 1.00000
+ 86 -33.52207 1.00000 -33.52207 1.00000
+ 87 -33.52178 1.00000 -33.52178 1.00000
+ 88 -33.52015 1.00000 -33.52015 1.00000
+ 89 -33.51958 1.00000 -33.51958 1.00000
+ 90 -33.51328 1.00000 -33.51328 1.00000
+ 91 -33.51288 1.00000 -33.51288 1.00000
+ 92 -33.51128 1.00000 -33.51128 1.00000
+ 93 -33.50825 1.00000 -33.50825 1.00000
+ 94 -33.49793 1.00000 -33.49793 1.00000
+ 95 -33.49386 1.00000 -33.49386 1.00000
+ 96 -33.49295 1.00000 -33.49295 1.00000
+ 97 -33.49159 1.00000 -33.49159 1.00000
+ 98 -33.49058 1.00000 -33.49058 1.00000
+ 99 -33.48657 1.00000 -33.48657 1.00000
+ 100 -33.48235 1.00000 -33.48235 1.00000
+ 101 -33.48199 1.00000 -33.48199 1.00000
+ 102 -33.48144 1.00000 -33.48144 1.00000
+ 103 -33.48106 1.00000 -33.48106 1.00000
+ 104 -33.48028 1.00000 -33.48028 1.00000
+ 105 -33.47839 1.00000 -33.47839 1.00000
+ 106 -33.47627 1.00000 -33.47627 1.00000
+ 107 -33.47421 1.00000 -33.47421 1.00000
+ 108 -33.45467 1.00000 -33.45467 1.00000
+ 109 -33.45278 1.00000 -33.45278 1.00000
+ 110 -33.45232 1.00000 -33.45232 1.00000
+ 111 -33.45031 1.00000 -33.45031 1.00000
+ 112 -33.44490 1.00000 -33.44490 1.00000
+ 113 -33.44258 1.00000 -33.44258 1.00000
+ 114 -33.44159 1.00000 -33.44159 1.00000
+ 115 -33.43675 1.00000 -33.43675 1.00000
+ 116 -33.43538 1.00000 -33.43538 1.00000
+ 117 -33.43417 1.00000 -33.43417 1.00000
+ 118 -33.43392 1.00000 -33.43392 1.00000
+ 119 -33.42930 1.00000 -33.42930 1.00000
+ 120 -33.42604 1.00000 -33.42604 1.00000
+ 121 -33.42492 1.00000 -33.42492 1.00000
+ 122 -33.42354 1.00000 -33.42354 1.00000
+ 123 -33.41895 1.00000 -33.41895 1.00000
+ 124 -33.41693 1.00000 -33.41693 1.00000
+ 125 -33.41110 1.00000 -33.41110 1.00000
+ 126 -33.40978 1.00000 -33.40978 1.00000
+ 127 -33.40840 1.00000 -33.40840 1.00000
+ 128 -33.40654 1.00000 -33.40654 1.00000
+ 129 -33.40602 1.00000 -33.40602 1.00000
+ 130 -33.40471 1.00000 -33.40471 1.00000
+ 131 -33.40193 1.00000 -33.40193 1.00000
+ 132 -33.39472 1.00000 -33.39472 1.00000
+ 133 -33.39242 1.00000 -33.39242 1.00000
+ 134 -33.39145 1.00000 -33.39145 1.00000
+ 135 -33.39110 1.00000 -33.39110 1.00000
+ 136 -33.39004 1.00000 -33.39004 1.00000
+ 137 -33.38713 1.00000 -33.38713 1.00000
+ 138 -33.38257 1.00000 -33.38257 1.00000
+ 139 -33.38179 1.00000 -33.38179 1.00000
+ 140 -33.36835 1.00000 -33.36835 1.00000
+ 141 -33.36277 1.00000 -33.36277 1.00000
+ 142 -33.29754 1.00000 -33.29754 1.00000
+ 143 -33.29627 1.00000 -33.29627 1.00000
+ 144 -33.29578 1.00000 -33.29578 1.00000
+ 145 -33.29509 1.00000 -33.29509 1.00000
+ 146 -33.29199 1.00000 -33.29199 1.00000
+ 147 -33.29091 1.00000 -33.29091 1.00000
+ 148 -33.28925 1.00000 -33.28925 1.00000
+ 149 -33.28908 1.00000 -33.28908 1.00000
+ 150 -33.28271 1.00000 -33.28271 1.00000
+ 151 -33.28250 1.00000 -33.28250 1.00000
+ 152 -33.28243 1.00000 -33.28243 1.00000
+ 153 -33.28194 1.00000 -33.28194 1.00000
+ 154 -33.21343 1.00000 -33.21343 1.00000
+ 155 -33.21319 1.00000 -33.21319 1.00000
+ 156 -33.21280 1.00000 -33.21280 1.00000
+ 157 -33.21260 1.00000 -33.21260 1.00000
+ 158 -33.20535 1.00000 -33.20535 1.00000
+ 159 -33.20507 1.00000 -33.20507 1.00000
+ 160 -33.20472 1.00000 -33.20472 1.00000
+ 161 -33.20456 1.00000 -33.20456 1.00000
+ 162 -33.19934 1.00000 -33.19934 1.00000
+ 163 -33.19904 1.00000 -33.19904 1.00000
+ 164 -33.19282 1.00000 -33.19282 1.00000
+ 165 -33.19257 1.00000 -33.19257 1.00000
+ 166 -33.19025 1.00000 -33.19025 1.00000
+ 167 -33.19007 1.00000 -33.19007 1.00000
+ 168 -33.19002 1.00000 -33.19002 1.00000
+ 169 -33.18957 1.00000 -33.18957 1.00000
+ 170 -33.17874 1.00000 -33.17874 1.00000
+ 171 -33.17831 1.00000 -33.17831 1.00000
+ 172 -33.15410 1.00000 -33.15410 1.00000
+ 173 -33.15370 1.00000 -33.15370 1.00000
+ 174 -33.15144 1.00000 -33.15144 1.00000
+ 175 -33.15126 1.00000 -33.15126 1.00000
+ 176 -33.13165 1.00000 -33.13165 1.00000
+ 177 -33.13103 1.00000 -33.13103 1.00000
+ 178 -33.07932 1.00000 -33.07932 1.00000
+ 179 -33.07777 1.00000 -33.07777 1.00000
+ 180 -33.07094 1.00000 -33.07094 1.00000
+ 181 -33.07089 1.00000 -33.07089 1.00000
+ 182 -33.06433 1.00000 -33.06433 1.00000
+ 183 -33.06412 1.00000 -33.06412 1.00000
+ 184 -33.06366 1.00000 -33.06366 1.00000
+ 185 -33.06321 1.00000 -33.06321 1.00000
+ 186 -33.06218 1.00000 -33.06218 1.00000
+ 187 -33.06199 1.00000 -33.06199 1.00000
+ 188 -33.05618 1.00000 -33.05618 1.00000
+ 189 -33.05495 1.00000 -33.05495 1.00000
+ 190 -33.05495 1.00000 -33.05495 1.00000
+ 191 -33.05400 1.00000 -33.05400 1.00000
+ 192 -33.05298 1.00000 -33.05298 1.00000
+ 193 -33.05231 1.00000 -33.05231 1.00000
+ 194 -33.04597 1.00000 -33.04597 1.00000
+ 195 -33.04592 1.00000 -33.04592 1.00000
+ 196 -14.35642 1.00000 -14.35642 1.00000
+ 197 -13.94330 1.00000 -13.94330 1.00000
+ 198 -13.89891 1.00000 -13.89891 1.00000
+ 199 -13.87276 1.00000 -13.87276 1.00000
+ 200 -13.86683 1.00000 -13.86683 1.00000
+ 201 -13.83753 1.00000 -13.83753 1.00000
+ 202 -13.81606 1.00000 -13.81606 1.00000
+ 203 -13.80380 1.00000 -13.80380 1.00000
+ 204 -13.76356 1.00000 -13.76356 1.00000
+ 205 -13.72237 1.00000 -13.72237 1.00000
+ 206 -13.70587 1.00000 -13.70587 1.00000
+ 207 -13.70340 1.00000 -13.70340 1.00000
+ 208 -13.63812 1.00000 -13.63812 1.00000
+ 209 -13.57379 1.00000 -13.57379 1.00000
+ 210 -13.55775 1.00000 -13.55775 1.00000
+ 211 -13.54899 1.00000 -13.54899 1.00000
+ 212 -13.50130 1.00000 -13.50130 1.00000
+ 213 -13.44458 1.00000 -13.44458 1.00000
+ 214 -13.38725 1.00000 -13.38725 1.00000
+ 215 -13.36495 1.00000 -13.36495 1.00000
+ 216 -13.33981 1.00000 -13.33981 1.00000
+ 217 -13.33756 1.00000 -13.33756 1.00000
+ 218 -13.32375 1.00000 -13.32375 1.00000
+ 219 -13.32271 1.00000 -13.32271 1.00000
+ 220 -13.30649 1.00000 -13.30649 1.00000
+ 221 -13.30537 1.00000 -13.30537 1.00000
+ 222 -13.29428 1.00000 -13.29428 1.00000
+ 223 -13.27580 1.00000 -13.27580 1.00000
+ 224 -13.26611 1.00000 -13.26611 1.00000
+ 225 -13.23418 1.00000 -13.23418 1.00000
+ 226 -13.18668 1.00000 -13.18668 1.00000
+ 227 -13.18610 1.00000 -13.18610 1.00000
+ 228 -13.16796 1.00000 -13.16796 1.00000
+ 229 -13.14863 1.00000 -13.14863 1.00000
+ 230 -13.14171 1.00000 -13.14171 1.00000
+ 231 -13.13925 1.00000 -13.13925 1.00000
+ 232 -13.10907 1.00000 -13.10907 1.00000
+ 233 -13.09610 1.00000 -13.09610 1.00000
+ 234 -13.08200 1.00000 -13.08200 1.00000
+ 235 -13.07457 1.00000 -13.07457 1.00000
+ 236 -13.06445 1.00000 -13.06445 1.00000
+ 237 -13.06168 1.00000 -13.06168 1.00000
+ 238 -13.05155 1.00000 -13.05155 1.00000
+ 239 -12.99117 1.00000 -12.99117 1.00000
+ 240 -12.93647 1.00000 -12.93647 1.00000
+ 241 -12.93237 1.00000 -12.93237 1.00000
+ 242 -12.86592 1.00000 -12.86592 1.00000
+ 243 0.47673 1.00000 0.47673 1.00000
+ 244 0.49904 1.00000 0.49904 1.00000
+ 245 0.50587 1.00000 0.50587 1.00000
+ 246 0.61770 1.00000 0.61770 1.00000
+ 247 0.65203 1.00000 0.65203 1.00000
+ 248 1.00336 1.00000 1.00336 1.00000
+ 249 1.01046 1.00000 1.01046 1.00000
+ 250 1.01516 1.00000 1.01516 1.00000
+ 251 1.25496 1.00000 1.25496 1.00000
+ 252 1.27411 1.00000 1.27411 1.00000
+ 253 1.40723 1.00000 1.40723 1.00000
+ 254 1.41445 1.00000 1.41445 1.00000
+ 255 1.42363 1.00000 1.42363 1.00000
+ 256 1.52744 1.00000 1.52744 1.00000
+ 257 1.53501 1.00000 1.53501 1.00000
+ 258 1.56681 1.00000 1.56681 1.00000
+ 259 1.58325 1.00000 1.58325 1.00000
+ 260 1.62613 1.00000 1.62613 1.00000
+ 261 1.63064 1.00000 1.63064 1.00000
+ 262 1.64162 1.00000 1.64162 1.00000
+ 263 1.65243 1.00000 1.65243 1.00000
+ 264 1.69071 1.00000 1.69071 1.00000
+ 265 1.70540 1.00000 1.70540 1.00000
+ 266 1.70647 1.00000 1.70647 1.00000
+ 267 1.73944 1.00000 1.73944 1.00000
+ 268 1.76479 1.00000 1.76479 1.00000
+ 269 1.79590 1.00000 1.79590 1.00000
+ 270 1.80007 1.00000 1.80007 1.00000
+ 271 1.84313 1.00000 1.84313 1.00000
+ 272 1.85215 1.00000 1.85215 1.00000
+ 273 1.90483 1.00000 1.90483 1.00000
+ 274 1.92432 1.00000 1.92432 1.00000
+ 275 1.93168 1.00000 1.93168 1.00000
+ 276 2.03914 1.00000 2.03914 1.00000
+ 277 2.11749 1.00000 2.11749 1.00000
+ 278 2.12089 1.00000 2.12089 1.00000
+ 279 2.17001 1.00000 2.17001 1.00000
+ 280 2.21997 1.00000 2.21997 1.00000
+ 281 2.26205 1.00000 2.26205 1.00000
+ 282 2.27189 1.00000 2.27189 1.00000
+ 283 2.30551 1.00000 2.30551 1.00000
+ 284 2.40892 1.00000 2.40892 1.00000
+ 285 2.46231 1.00000 2.46231 1.00000
+ 286 2.49215 1.00000 2.49215 1.00000
+ 287 2.50900 1.00000 2.50900 1.00000
+ 288 2.56047 1.00000 2.56047 1.00000
+ 289 2.57410 1.00000 2.57410 1.00000
+ 290 2.58120 1.00000 2.58120 1.00000
+ 291 2.67090 1.00000 2.67090 1.00000
+ 292 2.67437 1.00000 2.67437 1.00000
+ 293 2.73955 1.00000 2.73955 1.00000
+ 294 2.78223 1.00000 2.78223 1.00000
+ 295 2.81418 1.00000 2.81418 1.00000
+ 296 2.89349 1.00000 2.89349 1.00000
+ 297 2.90319 1.00000 2.90319 1.00000
+ 298 2.93746 1.00000 2.93746 1.00000
+ 299 3.01460 1.00000 3.01460 1.00000
+ 300 3.05059 1.00000 3.05059 1.00000
+ 301 3.06873 1.00000 3.06873 1.00000
+ 302 3.18145 1.00000 3.18145 1.00000
+ 303 3.24838 1.00000 3.24838 1.00000
+ 304 3.30183 1.00000 3.30183 1.00000
+ 305 3.41792 1.00000 3.41792 1.00000
+ 306 3.42332 1.00000 3.42332 1.00000
+ 307 3.45469 1.00000 3.45469 1.00000
+ 308 3.46978 1.00000 3.46978 1.00000
+ 309 3.48204 1.00000 3.48204 1.00000
+ 310 3.60952 1.00000 3.60952 1.00000
+ 311 3.62691 1.00000 3.62691 1.00000
+ 312 3.63827 1.00000 3.63827 1.00000
+ 313 3.78607 1.00000 3.78607 1.00000
+ 314 3.99170 1.00000 3.99170 1.00000
+ 315 4.01588 1.00000 4.01588 1.00000
+ 316 4.03973 1.00000 4.03973 1.00000
+ 317 4.09543 1.00000 4.09543 1.00000
+ 318 4.11067 1.00000 4.11067 1.00000
+ 319 4.12070 1.00000 4.12070 1.00000
+ 320 4.13540 1.00000 4.13540 1.00000
+ 321 4.15399 1.00000 4.15399 1.00000
+ 322 4.16912 1.00000 4.16912 1.00000
+ 323 4.17735 1.00000 4.17735 1.00000
+ 324 4.20419 1.00000 4.20419 1.00000
+ 325 4.22393 1.00000 4.22393 1.00000
+ 326 4.26110 1.00000 4.26110 1.00000
+ 327 4.26648 1.00000 4.26648 1.00000
+ 328 4.30897 1.00000 4.30897 1.00000
+ 329 4.38025 1.00000 4.38025 1.00000
+ 330 4.38271 1.00000 4.38271 1.00000
+ 331 4.39159 1.00000 4.39159 1.00000
+ 332 4.39168 1.00000 4.39168 1.00000
+ 333 4.41661 1.00000 4.41661 1.00000
+ 334 4.42336 1.00000 4.42336 1.00000
+ 335 4.42338 1.00000 4.42338 1.00000
+ 336 4.46068 1.00000 4.46068 1.00000
+ 337 4.46758 1.00000 4.46758 1.00000
+ 338 4.48573 1.00000 4.48573 1.00000
+ 339 4.50247 1.00000 4.50247 1.00000
+ 340 4.50860 1.00000 4.50860 1.00000
+ 341 4.54384 1.00000 4.54384 1.00000
+ 342 4.56288 1.00000 4.56288 1.00000
+ 343 4.56572 1.00000 4.56572 1.00000
+ 344 4.58543 1.00000 4.58543 1.00000
+ 345 4.60221 1.00000 4.60221 1.00000
+ 346 4.60470 1.00000 4.60470 1.00000
+ 347 4.61113 1.00000 4.61113 1.00000
+ 348 4.61325 1.00000 4.61325 1.00000
+ 349 4.62978 1.00000 4.62978 1.00000
+ 350 4.66864 1.00000 4.66864 1.00000
+ 351 4.68111 1.00000 4.68111 1.00000
+ 352 4.70732 1.00000 4.70732 1.00000
+ 353 4.73451 1.00000 4.73451 1.00000
+ 354 4.74449 1.00000 4.74449 1.00000
+ 355 4.78565 1.00000 4.78565 1.00000
+ 356 4.79732 1.00000 4.79732 1.00000
+ 357 4.80463 1.00000 4.80463 1.00000
+ 358 4.80637 1.00000 4.80637 1.00000
+ 359 4.83024 1.00000 4.83024 1.00000
+ 360 4.86164 1.00000 4.86164 1.00000
+ 361 4.87021 1.00000 4.87021 1.00000
+ 362 4.89880 1.00000 4.89880 1.00000
+ 363 4.97265 1.00000 4.97265 1.00000
+ 364 4.98817 1.00000 4.98817 1.00000
+ 365 4.99892 1.00000 4.99892 1.00000
+ 366 5.00594 1.00000 5.00594 1.00000
+ 367 5.01238 1.00000 5.01238 1.00000
+ 368 5.04584 1.00000 5.04584 1.00000
+ 369 5.06428 1.00000 5.06428 1.00000
+ 370 5.11920 1.00000 5.11920 1.00000
+ 371 5.13183 1.00000 5.13183 1.00000
+ 372 5.13484 1.00000 5.13484 1.00000
+ 373 5.23027 0.99999 5.23027 0.99999
+ 374 5.25018 0.99999 5.25018 0.99999
+ 375 5.26248 0.99999 5.26248 0.99999
+ 376 5.27722 0.99999 5.27722 0.99999
+ 377 5.32224 0.99999 5.32224 0.99999
+ 378 5.32225 0.99999 5.32225 0.99999
+ 379 5.36538 0.99998 5.36538 0.99998
+ 380 5.44943 0.99995 5.44943 0.99995
+ 381 5.48619 0.99993 5.48619 0.99993
+ 382 5.51896 0.99990 5.51896 0.99990
+ 383 5.53451 0.99988 5.53451 0.99988
+ 384 7.21188 0.00044 7.21188 0.00044
+ 385 9.51843 0.00000 9.51843 0.00000
+ 386 10.80917 0.00000 10.80917 0.00000
+ 387 10.89387 0.00000 10.89387 0.00000
+ 388 11.05564 0.00000 11.05564 0.00000
+ 389 11.68826 0.00000 11.68826 0.00000
+ 390 12.10704 0.00000 12.10704 0.00000
+ 391 12.20913 0.00000 12.20913 0.00000
+ 392 12.37922 0.00000 12.37922 0.00000
+ 393 12.44915 0.00000 12.44915 0.00000
+ 394 12.49244 0.00000 12.49244 0.00000
+ 395 12.56521 0.00000 12.56521 0.00000
+ 396 12.57010 0.00000 12.57010 0.00000
+ 397 12.62130 0.00000 12.62130 0.00000
+ 398 12.83820 0.00000 12.83820 0.00000
+ 399 12.85724 0.00000 12.85724 0.00000
+ 400 13.05985 0.00000 13.05985 0.00000
+ 401 13.20697 0.00000 13.20697 0.00000
+ 402 13.22863 0.00000 13.22863 0.00000
+ 403 13.52102 0.00000 13.52102 0.00000
+ 404 13.60802 0.00000 13.60802 0.00000
+ 405 13.77872 0.00000 13.77872 0.00000
+ 406 13.84340 0.00000 13.84340 0.00000
+ 407 13.84390 0.00000 13.84390 0.00000
+ 408 14.01815 0.00000 14.01815 0.00000
+ 409 14.02085 0.00000 14.02085 0.00000
+ 410 14.03251 0.00000 14.03251 0.00000
+ 411 14.11789 0.00000 14.11789 0.00000
+ 412 14.21348 0.00000 14.21348 0.00000
+ 413 14.42425 0.00000 14.42425 0.00000
+ 414 14.44219 0.00000 14.44219 0.00000
+ 415 14.45647 0.00000 14.45647 0.00000
+ 416 14.61328 0.00000 14.61328 0.00000
+ 417 14.65370 0.00000 14.65370 0.00000
+ 418 14.81267 0.00000 14.81267 0.00000
+ 419 14.83422 0.00000 14.83422 0.00000
+ 420 14.96367 0.00000 14.96367 0.00000
+ 421 15.00770 0.00000 15.00770 0.00000
+ 422 15.01450 0.00000 15.01450 0.00000
+ 423 15.11070 0.00000 15.11070 0.00000
+ 424 15.18127 0.00000 15.18127 0.00000
+ 425 15.21940 0.00000 15.21940 0.00000
+ 426 15.33023 0.00000 15.33023 0.00000
+ 427 15.42500 0.00000 15.42500 0.00000
+ 428 15.46665 0.00000 15.46665 0.00000
+ 429 15.46684 0.00000 15.46684 0.00000
+ 430 15.50632 0.00000 15.50632 0.00000
+ 431 15.56505 0.00000 15.56505 0.00000
+ 432 15.63767 0.00000 15.63767 0.00000
+ 433 15.75048 0.00000 15.75048 0.00000
+ 434 15.87690 0.00000 15.87690 0.00000
+ 435 15.89697 0.00000 15.89697 0.00000
+ 436 15.98611 0.00000 15.98611 0.00000
+ 437 16.02152 0.00000 16.02152 0.00000
+ 438 16.23250 0.00000 16.23250 0.00000
+ 439 16.24873 0.00000 16.24873 0.00000
+ 440 16.32442 0.00000 16.32442 0.00000
+ 441 16.35155 0.00000 16.35155 0.00000
+ 442 16.37328 0.00000 16.37328 0.00000
+ 443 16.37879 0.00000 16.37879 0.00000
+ 444 16.42030 0.00000 16.42030 0.00000
+ 445 16.42180 0.00000 16.42180 0.00000
+ 446 16.47567 0.00000 16.47567 0.00000
+ 447 16.53878 0.00000 16.53878 0.00000
+ 448 16.54160 0.00000 16.54160 0.00000
+ 449 16.57209 0.00000 16.57209 0.00000
+ 450 16.67806 0.00000 16.67806 0.00000
+ 451 16.69639 0.00000 16.69639 0.00000
+ 452 16.71307 0.00000 16.71307 0.00000
+ 453 16.82376 0.00000 16.82376 0.00000
+ 454 16.88434 0.00000 16.88434 0.00000
+ 455 16.96016 0.00000 16.96016 0.00000
+ 456 17.03684 0.00000 17.03684 0.00000
+ 457 17.10283 0.00000 17.10283 0.00000
+ 458 17.15251 0.00000 17.15251 0.00000
+ 459 17.15692 0.00000 17.15692 0.00000
+ 460 17.19687 0.00000 17.19687 0.00000
+ 461 17.21309 0.00000 17.21309 0.00000
+ 462 17.31906 0.00000 17.31906 0.00000
+ 463 17.33136 0.00000 17.33136 0.00000
+ 464 17.34787 0.00000 17.34787 0.00000
+
+Fermi level: 6.43827
+
+Gap: 1.677 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00746 0.00033 0.00909
+ 1 Mg 0.00134 -0.00989 0.00201
+ 2 Mg 0.00554 0.00373 0.01248
+ 3 Mg 0.00610 -0.00380 0.00342
+ 4 Mg -0.00134 0.00989 -0.00201
+ 5 Mg -0.01727 0.01050 0.01808
+ 6 Mg -0.00746 -0.00033 -0.00909
+ 7 Mg 0.00285 -0.00679 0.00715
+ 8 Mg -0.02095 -0.01696 0.00302
+ 9 Mg -0.00610 0.00380 -0.00342
+ 10 Mg 0.01638 0.00456 -0.00182
+ 11 Mg -0.00554 -0.00373 -0.01248
+ 12 Mg 0.00434 0.00303 -0.01184
+ 13 Mg 0.01085 0.00004 -0.01322
+ 14 Mg -0.01581 0.01217 -0.02490
+ 15 Mg -0.00778 0.00446 -0.01258
+ 16 Mg -0.00622 0.00622 -0.00529
+ 17 Mg -0.00371 0.00031 -0.01116
+ 18 Mg 0.00264 0.00476 0.00624
+ 19 Mg 0.00765 -0.00448 0.01265
+ 20 Mg 0.00255 0.00562 0.00635
+ 21 Mg 0.02645 -0.01589 -0.02617
+ 22 Mg 0.01274 -0.00014 0.00240
+ 23 Mg -0.00662 -0.00391 -0.01189
+ 24 Mg -0.01355 0.01861 -0.01884
+ 25 Mg 0.03087 0.02558 -0.00548
+ 26 Mg -0.00350 0.00952 -0.00082
+ 27 Mg -0.00765 0.00448 -0.01265
+ 28 Mg -0.00264 -0.00476 -0.00624
+ 29 Mg 0.00622 -0.00622 0.00529
+ 30 Mg 0.00778 -0.00446 0.01258
+ 31 Mg 0.01581 -0.01217 0.02490
+ 32 Mg -0.00075 0.00471 -0.00638
+ 33 Mg -0.03087 -0.02558 0.00548
+ 34 Mg 0.01355 -0.01861 0.01884
+ 35 Mg -0.01274 0.00014 -0.00240
+ 36 Mg -0.02645 0.01589 0.02617
+ 37 Mg -0.00255 -0.00562 -0.00635
+ 38 Mg 0.02095 0.01696 -0.00302
+ 39 Mg -0.00285 0.00679 -0.00715
+ 40 Mg 0.00350 -0.00952 0.00082
+ 41 Mg 0.01727 -0.01050 -0.01808
+ 42 Mg -0.01085 -0.00004 0.01322
+ 43 Mg -0.00434 -0.00303 0.01184
+ 44 Mg 0.00075 -0.00471 0.00638
+ 45 Mg -0.01638 -0.00456 0.00182
+ 46 Mg 0.00371 -0.00031 0.01116
+ 47 Mg 0.00662 0.00391 0.01189
+ 48 Mg 0.00000 -0.00000 0.00000
+ 49 O 0.02629 0.00758 -0.00709
+ 50 O -0.00549 -0.02434 -0.00461
+ 51 O 0.01957 -0.01435 0.02369
+ 52 O 0.01328 0.00356 -0.00859
+ 53 O 0.03203 0.00541 -0.01768
+ 54 O 0.00000 0.00000 -0.00000
+ 55 O 0.00277 0.00176 0.00495
+ 56 O -0.01328 -0.00356 0.00859
+ 57 O 0.00348 0.01041 0.00608
+ 58 O 0.04261 0.00720 -0.02352
+ 59 O 0.00000 -0.00000 -0.00000
+ 60 O -0.00227 -0.00168 -0.00523
+ 61 O 0.00549 0.02434 0.00461
+ 62 O -0.00065 -0.00993 -0.00764
+ 63 O -0.00000 0.00000 -0.00000
+ 64 O -0.02629 -0.00758 0.00709
+ 65 O 0.00083 0.00014 -0.00046
+ 66 O 0.00227 0.00168 0.00523
+ 67 O -0.00122 0.00673 -0.00015
+ 68 O -0.01303 0.00567 0.01385
+ 69 O -0.01957 0.01435 -0.02369
+ 70 O -0.01262 -0.00213 0.00697
+ 71 O -0.00277 -0.00176 -0.00495
+ 72 O 0.00131 0.01320 0.00641
+ 73 O -0.01655 -0.01067 0.00248
+ 74 O -0.03203 -0.00541 0.01768
+ 75 O 0.02094 0.00040 -0.01898
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O 0.01466 0.00116 -0.00683
+ 78 O 0.01655 0.01067 -0.00248
+ 79 O -0.00131 -0.01320 -0.00641
+ 80 O -0.04261 -0.00720 0.02352
+ 81 O -0.01347 0.01538 -0.02706
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.00509 0.02255 0.01046
+ 84 O 0.01303 -0.00567 -0.01385
+ 85 O 0.00122 -0.00673 0.00015
+ 86 O -0.00000 0.00000 -0.00000
+ 87 O -0.00083 -0.00014 0.00046
+ 88 O 0.00509 -0.02255 -0.01046
+ 89 O 0.00065 0.00993 0.00764
+ 90 O -0.00000 -0.00000 0.00000
+ 91 O 0.01262 0.00213 -0.00697
+ 92 O -0.01466 -0.00116 0.00683
+ 93 O -0.00348 -0.01041 -0.00608
+ 94 O -0.02094 -0.00040 0.01898
+ 95 O 0.01347 -0.01538 0.02706
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 10.010 9.875 0.8% |
+ Symmetrize density: 0.135 0.135 0.0% |
+Forces: 68.979 68.979 5.5% |-|
+Hamiltonian: 22.735 0.040 0.0% |
+ Atomic: 12.352 0.222 0.0% |
+ XC Correction: 12.130 12.130 1.0% |
+ Calculate atomic Hamiltonians: 8.186 8.186 0.6% |
+ Communicate: 0.003 0.003 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.010 0.010 0.0% |
+ XC 3D grid: 2.145 2.145 0.2% |
+LCAO initialization: 11.129 0.057 0.0% |
+ LCAO eigensolver: 1.530 0.003 0.0% |
+ Calculate projections: 0.014 0.014 0.0% |
+ DenseAtomicCorrection: 0.009 0.009 0.0% |
+ Distribute overlap matrix: 0.183 0.183 0.0% |
+ Orbital Layouts: 0.179 0.179 0.0% |
+ Potential matrix: 1.141 1.141 0.1% |
+ LCAO to grid: 8.983 8.983 0.7% |
+ Set positions (LCAO WFS): 0.558 0.086 0.0% |
+ Basic WFS set positions: 0.004 0.004 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.206 0.206 0.0% |
+ ST tci: 0.122 0.122 0.0% |
+ mktci: 0.140 0.140 0.0% |
+PWDescriptor: 0.363 0.363 0.0% |
+Redistribute: 0.092 0.092 0.0% |
+SCF-cycle: 1125.698 0.436 0.0% |
+ Davidson: 812.658 175.976 14.0% |-----|
+ Apply H: 35.627 34.635 2.7% ||
+ HMM T: 0.991 0.991 0.1% |
+ Subspace diag: 102.519 0.096 0.0% |
+ calc_h_matrix: 52.946 18.478 1.5% ||
+ Apply H: 34.468 33.526 2.7% ||
+ HMM T: 0.942 0.942 0.1% |
+ diagonalize: 26.389 26.389 2.1% ||
+ rotate_psi: 23.087 23.087 1.8% ||
+ calc. matrices: 178.376 108.562 8.6% |--|
+ Apply H: 69.814 67.919 5.4% |-|
+ HMM T: 1.895 1.895 0.2% |
+ diagonalize: 268.398 268.398 21.3% |--------|
+ rotate_psi: 51.762 51.762 4.1% |-|
+ Density: 102.784 0.006 0.0% |
+ Atomic density matrices: 2.279 2.279 0.2% |
+ Mix: 76.780 76.780 6.1% |-|
+ Multipole moments: 0.108 0.108 0.0% |
+ Pseudo density: 23.611 22.295 1.8% ||
+ Symmetrize density: 1.317 1.317 0.1% |
+ Hamiltonian: 203.489 0.372 0.0% |
+ Atomic: 113.127 2.028 0.2% |
+ XC Correction: 111.099 111.099 8.8% |---|
+ Calculate atomic Hamiltonians: 71.381 71.381 5.7% |-|
+ Communicate: 0.029 0.029 0.0% |
+ Poisson: 0.098 0.098 0.0% |
+ XC 3D grid: 18.481 18.481 1.5% ||
+ Orthonormalize: 6.331 0.016 0.0% |
+ calc_s_matrix: 1.078 1.078 0.1% |
+ inverse-cholesky: 0.383 0.383 0.0% |
+ projections: 3.519 3.519 0.3% |
+ rotate_psi_s: 1.336 1.336 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 21.411 21.411 1.7% ||
+-------------------------------------------------------------------
+Total: 1260.417 100.0%
+
+Memory usage: 543.99 MiB
+Date: Thu Jun 18 19:25:08 2026
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relax.py b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relax.py
new file mode 100644
index 000000000..11e7beddc
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=250),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=4,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relax.traj b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relax.traj
new file mode 100644
index 000000000..dd18a8337
Binary files /dev/null and b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relaxed.gpw.gz
new file mode 100644
index 000000000..3b540fe81
Binary files /dev/null and b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/structure.cif b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/structure.cif
new file mode 100644
index 000000000..48de68fdb
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4/structure.cif
@@ -0,0 +1,122 @@
+# generated using pymatgen
+data_Mg49O47
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.31235182
+_cell_length_b 10.31235182
+_cell_length_c 10.31235182
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg49O47
+_chemical_formula_sum 'Mg49 O47'
+_cell_volume 895.42153200
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.00000000 0.00000000 0.00000000 1.0
+ Mg Mg32 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg33 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg34 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg35 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg36 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg37 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg38 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg39 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg40 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg41 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg42 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg43 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg44 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg45 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg46 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg47 1 0.91666667 0.75000000 0.08333333 1.0
+ Mg Mg48 1 0.37500000 0.62500000 0.37500000 1.0
+ O O49 1 0.70833333 0.12500000 0.54166667 1.0
+ O O50 1 0.79166667 0.87500000 0.45833333 1.0
+ O O51 1 0.70833333 0.62500000 0.54166667 1.0
+ O O52 1 0.79166667 0.37500000 0.45833333 1.0
+ O O53 1 0.20833333 0.12500000 0.54166667 1.0
+ O O54 1 0.87500000 0.12500000 0.37500000 1.0
+ O O55 1 0.29166667 0.87500000 0.45833333 1.0
+ O O56 1 0.95833333 0.87500000 0.29166667 1.0
+ O O57 1 0.62500000 0.87500000 0.12500000 1.0
+ O O58 1 0.20833333 0.62500000 0.54166667 1.0
+ O O59 1 0.87500000 0.62500000 0.37500000 1.0
+ O O60 1 0.29166667 0.37500000 0.45833333 1.0
+ O O61 1 0.95833333 0.37500000 0.29166667 1.0
+ O O62 1 0.62500000 0.37500000 0.12500000 1.0
+ O O63 1 0.37500000 0.12500000 0.37500000 1.0
+ O O64 1 0.04166667 0.12500000 0.20833333 1.0
+ O O65 1 0.70833333 0.12500000 0.04166667 1.0
+ O O66 1 0.45833333 0.87500000 0.29166667 1.0
+ O O67 1 0.12500000 0.87500000 0.12500000 1.0
+ O O68 1 0.79166667 0.87500000 0.95833333 1.0
+ O O69 1 0.04166667 0.62500000 0.20833333 1.0
+ O O70 1 0.70833333 0.62500000 0.04166667 1.0
+ O O71 1 0.45833333 0.37500000 0.29166667 1.0
+ O O72 1 0.12500000 0.37500000 0.12500000 1.0
+ O O73 1 0.79166667 0.37500000 0.95833333 1.0
+ O O74 1 0.54166667 0.12500000 0.20833333 1.0
+ O O75 1 0.20833333 0.12500000 0.04166667 1.0
+ O O76 1 0.87500000 0.12500000 0.87500000 1.0
+ O O77 1 0.29166667 0.87500000 0.95833333 1.0
+ O O78 1 0.95833333 0.87500000 0.79166667 1.0
+ O O79 1 0.62500000 0.87500000 0.62500000 1.0
+ O O80 1 0.54166667 0.62500000 0.20833333 1.0
+ O O81 1 0.20833333 0.62500000 0.04166667 1.0
+ O O82 1 0.87500000 0.62500000 0.87500000 1.0
+ O O83 1 0.29166667 0.37500000 0.95833333 1.0
+ O O84 1 0.95833333 0.37500000 0.79166667 1.0
+ O O85 1 0.62500000 0.37500000 0.62500000 1.0
+ O O86 1 0.37500000 0.12500000 0.87500000 1.0
+ O O87 1 0.04166667 0.12500000 0.70833333 1.0
+ O O88 1 0.45833333 0.87500000 0.79166667 1.0
+ O O89 1 0.12500000 0.87500000 0.62500000 1.0
+ O O90 1 0.37500000 0.62500000 0.87500000 1.0
+ O O91 1 0.04166667 0.62500000 0.70833333 1.0
+ O O92 1 0.45833333 0.37500000 0.79166667 1.0
+ O O93 1 0.12500000 0.37500000 0.62500000 1.0
+ O O94 1 0.54166667 0.12500000 0.70833333 1.0
+ O O95 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/O_Mg_-2/gpaw_output.txt b/tests/data/gpaw_mgo_test/O_Mg_-2/gpaw_output.txt
new file mode 100644
index 000000000..d3b405845
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/O_Mg_-2/gpaw_output.txt
@@ -0,0 +1,15438 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 22 16:03:42 2026
+Arch: x86_64
+Pid: 247387
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/O_Mg_-2
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: -2
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 250.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -356135.072523 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 4
+
+ ( 1 0 0) ( 0 0 1) ( 0 0 -1) (-1 0 0)
+ ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
+ ( 0 0 1) ( 1 0 0) (-1 0 0) ( 0 0 -1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 250.000 eV
+ Number of coefficients: 8021 (reduced to 4011)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 40*40*40 grid
+ Fine grid: 80*80*80 grid
+ Total Charge: -2.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 80*80*80 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: -2.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 176.27 MiB
+ Calculator: 35.54 MiB
+ Density: 4.32 MiB
+ Arrays: 2.14 MiB
+ Localized functions: 1.33 MiB
+ Mixer: 0.85 MiB
+ Hamiltonian: 1.62 MiB
+ Arrays: 1.59 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 29.60 MiB
+ Arrays psit_nG: 7.11 MiB
+ Eigensolver: 20.03 MiB
+ Projections: 1.10 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.28 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 96
+Number of atomic orbitals: 572
+Number of bands in calculation: 464
+Number of valence electrons: 766
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 464 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg OOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296813 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156176 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437451 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859363 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718725 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718725 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859363 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437451 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.859363 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718725 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.156176 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296813 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.859363 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 6.015539 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.437451 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.859363 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.156176 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.578088 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.156176 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.000000 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.296813 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.718725 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.015539 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.437451 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.734264 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156176 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.578088 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.874901 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.593627 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.734264 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.296813 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296813 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.437451 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.156176 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.859363 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.859363 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.874901 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.296813 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.718725 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.000000 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.734264 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.156176 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.859363 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.874901 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.718725 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.859363 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.718725 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.718725 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015539 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.578088 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.000000 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.296813 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.718725 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437451 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.296813 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718725 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.437451 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859363 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.156176 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437451 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.859363 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.437451 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.296813 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.000000 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.718725 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.859363 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:03:59 79.142689 +0.0000
+iter: 2 16:04:04 82.598750 -1.49 -1.10 +0.0000
+iter: 3 16:04:09 92.190539 -2.29 -1.13 +0.0000
+iter: 4 16:04:14 103.943347 -2.13 -1.22 +0.0000
+iter: 5 16:04:19 106.625879 -2.04 -1.48 +0.0000
+iter: 6 16:04:24 106.142240 -2.45 -1.90 +0.0000
+iter: 7 16:04:29 106.174205 -1.98 -1.93 +0.0000
+iter: 8 16:04:35 107.450010 -3.04 -2.33 +0.0000
+iter: 9 16:04:41 107.962275 -3.17 -2.46 +0.0000
+iter: 10 16:04:47 108.099378 -3.81 -2.56 +0.0000
+iter: 11 16:04:52 108.062503c -3.75 -2.77 +0.0000
+iter: 12 16:04:58 108.097017c -4.01 -2.86 +0.0000
+iter: 13 16:05:04 108.143214c -5.08 -2.69 +0.0000
+iter: 14 16:05:09 108.140617c -5.28 -2.97 +0.0000
+iter: 15 16:05:14 108.142568c -5.04 -2.95 +0.0000
+iter: 16 16:05:19 108.142430c -5.47 -3.08 -0.0000
+iter: 17 16:05:23 108.137894c -5.30 -3.26 -0.0000
+iter: 18 16:05:29 108.140155c -5.46 -3.43 +0.0000
+iter: 19 16:05:34 108.140296c -6.40 -4.23c +0.0000
+iter: 20 16:05:38 108.140288c -6.70 -4.25c +0.0000
+iter: 21 16:05:43 108.140361c -7.58c -4.40c -0.0000
+
+Converged after 21 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1266.660205
+Potential: +1887.870666
+External: +0.000000
+XC: -524.397823
+Entropy (-ST): -0.538113
+Local: +11.596779
+SIC: +0.000000
+--------------------------
+Free energy: +107.871304
+Extrapolated: +108.140361
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.21771 1.00000 -67.21771 1.00000
+ 1 -67.21628 1.00000 -67.21628 1.00000
+ 2 -67.21541 1.00000 -67.21541 1.00000
+ 3 -67.21540 1.00000 -67.21540 1.00000
+ 4 -67.16240 1.00000 -67.16240 1.00000
+ 5 -67.16129 1.00000 -67.16129 1.00000
+ 6 -67.16112 1.00000 -67.16112 1.00000
+ 7 -67.14329 1.00000 -67.14329 1.00000
+ 8 -67.14203 1.00000 -67.14203 1.00000
+ 9 -67.14183 1.00000 -67.14183 1.00000
+ 10 -67.14168 1.00000 -67.14168 1.00000
+ 11 -67.13376 1.00000 -67.13376 1.00000
+ 12 -67.13351 1.00000 -67.13351 1.00000
+ 13 -67.13304 1.00000 -67.13304 1.00000
+ 14 -67.13242 1.00000 -67.13242 1.00000
+ 15 -67.12753 1.00000 -67.12753 1.00000
+ 16 -67.12718 1.00000 -67.12718 1.00000
+ 17 -67.12686 1.00000 -67.12686 1.00000
+ 18 -67.12630 1.00000 -67.12630 1.00000
+ 19 -67.12629 1.00000 -67.12629 1.00000
+ 20 -67.12611 1.00000 -67.12611 1.00000
+ 21 -67.12580 1.00000 -67.12580 1.00000
+ 22 -67.12556 1.00000 -67.12556 1.00000
+ 23 -67.07853 1.00000 -67.07853 1.00000
+ 24 -67.07776 1.00000 -67.07776 1.00000
+ 25 -67.06872 1.00000 -67.06872 1.00000
+ 26 -67.05029 1.00000 -67.05029 1.00000
+ 27 -67.04971 1.00000 -67.04971 1.00000
+ 28 -67.04430 1.00000 -67.04430 1.00000
+ 29 -66.88261 1.00000 -66.88261 1.00000
+ 30 -66.88248 1.00000 -66.88248 1.00000
+ 31 -66.88216 1.00000 -66.88216 1.00000
+ 32 -66.88145 1.00000 -66.88145 1.00000
+ 33 -66.85866 1.00000 -66.85866 1.00000
+ 34 -66.85833 1.00000 -66.85833 1.00000
+ 35 -66.67107 1.00000 -66.67107 1.00000
+ 36 -66.67083 1.00000 -66.67083 1.00000
+ 37 -66.66493 1.00000 -66.66493 1.00000
+ 38 -66.66419 1.00000 -66.66419 1.00000
+ 39 -66.66377 1.00000 -66.66377 1.00000
+ 40 -66.66374 1.00000 -66.66374 1.00000
+ 41 -66.65164 1.00000 -66.65164 1.00000
+ 42 -66.65083 1.00000 -66.65083 1.00000
+ 43 -66.64712 1.00000 -66.64712 1.00000
+ 44 -66.64602 1.00000 -66.64602 1.00000
+ 45 -66.64591 1.00000 -66.64591 1.00000
+ 46 -66.64575 1.00000 -66.64575 1.00000
+ 47 -33.98172 1.00000 -33.98172 1.00000
+ 48 -33.97441 1.00000 -33.97441 1.00000
+ 49 -33.96639 1.00000 -33.96639 1.00000
+ 50 -33.96091 1.00000 -33.96091 1.00000
+ 51 -33.96051 1.00000 -33.96051 1.00000
+ 52 -33.95924 1.00000 -33.95924 1.00000
+ 53 -33.95542 1.00000 -33.95542 1.00000
+ 54 -33.95379 1.00000 -33.95379 1.00000
+ 55 -33.95367 1.00000 -33.95367 1.00000
+ 56 -33.95337 1.00000 -33.95337 1.00000
+ 57 -33.94472 1.00000 -33.94472 1.00000
+ 58 -33.93345 1.00000 -33.93345 1.00000
+ 59 -33.91902 1.00000 -33.91902 1.00000
+ 60 -33.91511 1.00000 -33.91511 1.00000
+ 61 -33.91010 1.00000 -33.91010 1.00000
+ 62 -33.90662 1.00000 -33.90662 1.00000
+ 63 -33.90610 1.00000 -33.90610 1.00000
+ 64 -33.90332 1.00000 -33.90332 1.00000
+ 65 -33.90255 1.00000 -33.90255 1.00000
+ 66 -33.89701 1.00000 -33.89701 1.00000
+ 67 -33.89603 1.00000 -33.89603 1.00000
+ 68 -33.89461 1.00000 -33.89461 1.00000
+ 69 -33.89211 1.00000 -33.89211 1.00000
+ 70 -33.89161 1.00000 -33.89161 1.00000
+ 71 -33.89013 1.00000 -33.89013 1.00000
+ 72 -33.88840 1.00000 -33.88840 1.00000
+ 73 -33.88794 1.00000 -33.88794 1.00000
+ 74 -33.88543 1.00000 -33.88543 1.00000
+ 75 -33.88150 1.00000 -33.88150 1.00000
+ 76 -33.88137 1.00000 -33.88137 1.00000
+ 77 -33.87974 1.00000 -33.87974 1.00000
+ 78 -33.87865 1.00000 -33.87865 1.00000
+ 79 -33.87843 1.00000 -33.87843 1.00000
+ 80 -33.87776 1.00000 -33.87776 1.00000
+ 81 -33.87478 1.00000 -33.87478 1.00000
+ 82 -33.87457 1.00000 -33.87457 1.00000
+ 83 -33.87292 1.00000 -33.87292 1.00000
+ 84 -33.86894 1.00000 -33.86894 1.00000
+ 85 -33.86878 1.00000 -33.86878 1.00000
+ 86 -33.86800 1.00000 -33.86800 1.00000
+ 87 -33.86769 1.00000 -33.86769 1.00000
+ 88 -33.86767 1.00000 -33.86767 1.00000
+ 89 -33.86716 1.00000 -33.86716 1.00000
+ 90 -33.86650 1.00000 -33.86650 1.00000
+ 91 -33.86574 1.00000 -33.86574 1.00000
+ 92 -33.86438 1.00000 -33.86438 1.00000
+ 93 -33.86393 1.00000 -33.86393 1.00000
+ 94 -33.86357 1.00000 -33.86357 1.00000
+ 95 -33.86256 1.00000 -33.86256 1.00000
+ 96 -33.86206 1.00000 -33.86206 1.00000
+ 97 -33.85975 1.00000 -33.85975 1.00000
+ 98 -33.85866 1.00000 -33.85866 1.00000
+ 99 -33.85844 1.00000 -33.85844 1.00000
+ 100 -33.85799 1.00000 -33.85799 1.00000
+ 101 -33.85589 1.00000 -33.85589 1.00000
+ 102 -33.85580 1.00000 -33.85580 1.00000
+ 103 -33.85561 1.00000 -33.85561 1.00000
+ 104 -33.85484 1.00000 -33.85484 1.00000
+ 105 -33.85465 1.00000 -33.85465 1.00000
+ 106 -33.85440 1.00000 -33.85440 1.00000
+ 107 -33.85196 1.00000 -33.85196 1.00000
+ 108 -33.85042 1.00000 -33.85042 1.00000
+ 109 -33.84998 1.00000 -33.84998 1.00000
+ 110 -33.84984 1.00000 -33.84984 1.00000
+ 111 -33.84919 1.00000 -33.84919 1.00000
+ 112 -33.84026 1.00000 -33.84026 1.00000
+ 113 -33.83990 1.00000 -33.83990 1.00000
+ 114 -33.83895 1.00000 -33.83895 1.00000
+ 115 -33.83837 1.00000 -33.83837 1.00000
+ 116 -33.82059 1.00000 -33.82059 1.00000
+ 117 -33.82031 1.00000 -33.82031 1.00000
+ 118 -33.81062 1.00000 -33.81062 1.00000
+ 119 -33.81022 1.00000 -33.81022 1.00000
+ 120 -33.80615 1.00000 -33.80615 1.00000
+ 121 -33.80231 1.00000 -33.80231 1.00000
+ 122 -33.80157 1.00000 -33.80157 1.00000
+ 123 -33.80091 1.00000 -33.80091 1.00000
+ 124 -33.79421 1.00000 -33.79421 1.00000
+ 125 -33.78800 1.00000 -33.78800 1.00000
+ 126 -33.78786 1.00000 -33.78786 1.00000
+ 127 -33.78449 1.00000 -33.78449 1.00000
+ 128 -33.78176 1.00000 -33.78176 1.00000
+ 129 -33.77609 1.00000 -33.77609 1.00000
+ 130 -33.77572 1.00000 -33.77572 1.00000
+ 131 -33.77425 1.00000 -33.77425 1.00000
+ 132 -33.77101 1.00000 -33.77101 1.00000
+ 133 -33.77061 1.00000 -33.77061 1.00000
+ 134 -33.62591 1.00000 -33.62591 1.00000
+ 135 -33.62568 1.00000 -33.62568 1.00000
+ 136 -33.62561 1.00000 -33.62561 1.00000
+ 137 -33.62518 1.00000 -33.62518 1.00000
+ 138 -33.62427 1.00000 -33.62427 1.00000
+ 139 -33.62424 1.00000 -33.62424 1.00000
+ 140 -33.62376 1.00000 -33.62376 1.00000
+ 141 -33.62320 1.00000 -33.62320 1.00000
+ 142 -33.60254 1.00000 -33.60254 1.00000
+ 143 -33.60203 1.00000 -33.60203 1.00000
+ 144 -33.60188 1.00000 -33.60188 1.00000
+ 145 -33.60013 1.00000 -33.60013 1.00000
+ 146 -33.60007 1.00000 -33.60007 1.00000
+ 147 -33.59962 1.00000 -33.59962 1.00000
+ 148 -33.59915 1.00000 -33.59915 1.00000
+ 149 -33.59755 1.00000 -33.59755 1.00000
+ 150 -33.57608 1.00000 -33.57608 1.00000
+ 151 -33.57535 1.00000 -33.57535 1.00000
+ 152 -33.43825 1.00000 -33.43825 1.00000
+ 153 -33.43270 1.00000 -33.43270 1.00000
+ 154 -33.42251 1.00000 -33.42251 1.00000
+ 155 -33.42144 1.00000 -33.42144 1.00000
+ 156 -33.41823 1.00000 -33.41823 1.00000
+ 157 -33.41627 1.00000 -33.41627 1.00000
+ 158 -33.41066 1.00000 -33.41066 1.00000
+ 159 -33.40783 1.00000 -33.40783 1.00000
+ 160 -33.40457 1.00000 -33.40457 1.00000
+ 161 -33.40282 1.00000 -33.40282 1.00000
+ 162 -33.40099 1.00000 -33.40099 1.00000
+ 163 -33.39855 1.00000 -33.39855 1.00000
+ 164 -33.39746 1.00000 -33.39746 1.00000
+ 165 -33.39603 1.00000 -33.39603 1.00000
+ 166 -33.39602 1.00000 -33.39602 1.00000
+ 167 -33.39524 1.00000 -33.39524 1.00000
+ 168 -33.39106 1.00000 -33.39106 1.00000
+ 169 -33.38971 1.00000 -33.38971 1.00000
+ 170 -33.38826 1.00000 -33.38826 1.00000
+ 171 -33.38304 1.00000 -33.38304 1.00000
+ 172 -33.38108 1.00000 -33.38108 1.00000
+ 173 -33.38039 1.00000 -33.38039 1.00000
+ 174 -33.37810 1.00000 -33.37810 1.00000
+ 175 -33.37778 1.00000 -33.37778 1.00000
+ 176 -33.37616 1.00000 -33.37616 1.00000
+ 177 -33.37550 1.00000 -33.37550 1.00000
+ 178 -33.37484 1.00000 -33.37484 1.00000
+ 179 -33.37413 1.00000 -33.37413 1.00000
+ 180 -33.37369 1.00000 -33.37369 1.00000
+ 181 -33.37141 1.00000 -33.37141 1.00000
+ 182 -33.36528 1.00000 -33.36528 1.00000
+ 183 -33.36381 1.00000 -33.36381 1.00000
+ 184 -33.36292 1.00000 -33.36292 1.00000
+ 185 -33.36147 1.00000 -33.36147 1.00000
+ 186 -33.35923 1.00000 -33.35923 1.00000
+ 187 -33.35875 1.00000 -33.35875 1.00000
+ 188 -14.59963 1.00000 -14.59963 1.00000
+ 189 -14.13117 1.00000 -14.13117 1.00000
+ 190 -14.10429 1.00000 -14.10429 1.00000
+ 191 -14.09370 1.00000 -14.09370 1.00000
+ 192 -14.07354 1.00000 -14.07354 1.00000
+ 193 -14.07173 1.00000 -14.07173 1.00000
+ 194 -14.02606 1.00000 -14.02606 1.00000
+ 195 -13.97315 1.00000 -13.97315 1.00000
+ 196 -13.95485 1.00000 -13.95485 1.00000
+ 197 -13.90877 1.00000 -13.90877 1.00000
+ 198 -13.90056 1.00000 -13.90056 1.00000
+ 199 -13.79918 1.00000 -13.79918 1.00000
+ 200 -13.79231 1.00000 -13.79231 1.00000
+ 201 -13.74061 1.00000 -13.74061 1.00000
+ 202 -13.73604 1.00000 -13.73604 1.00000
+ 203 -13.72038 1.00000 -13.72038 1.00000
+ 204 -13.67416 1.00000 -13.67416 1.00000
+ 205 -13.64603 1.00000 -13.64603 1.00000
+ 206 -13.64206 1.00000 -13.64206 1.00000
+ 207 -13.61531 1.00000 -13.61531 1.00000
+ 208 -13.60665 1.00000 -13.60665 1.00000
+ 209 -13.59769 1.00000 -13.59769 1.00000
+ 210 -13.59766 1.00000 -13.59766 1.00000
+ 211 -13.58876 1.00000 -13.58876 1.00000
+ 212 -13.55111 1.00000 -13.55111 1.00000
+ 213 -13.54539 1.00000 -13.54539 1.00000
+ 214 -13.54468 1.00000 -13.54468 1.00000
+ 215 -13.51445 1.00000 -13.51445 1.00000
+ 216 -13.50926 1.00000 -13.50926 1.00000
+ 217 -13.49169 1.00000 -13.49169 1.00000
+ 218 -13.47272 1.00000 -13.47272 1.00000
+ 219 -13.46591 1.00000 -13.46591 1.00000
+ 220 -13.45836 1.00000 -13.45836 1.00000
+ 221 -13.45444 1.00000 -13.45444 1.00000
+ 222 -13.42915 1.00000 -13.42915 1.00000
+ 223 -13.41209 1.00000 -13.41209 1.00000
+ 224 -13.40880 1.00000 -13.40880 1.00000
+ 225 -13.39950 1.00000 -13.39950 1.00000
+ 226 -13.39192 1.00000 -13.39192 1.00000
+ 227 -13.38696 1.00000 -13.38696 1.00000
+ 228 -13.35368 1.00000 -13.35368 1.00000
+ 229 -13.34396 1.00000 -13.34396 1.00000
+ 230 -13.29131 1.00000 -13.29131 1.00000
+ 231 -12.46235 1.00000 -12.46235 1.00000
+ 232 -12.46047 1.00000 -12.46047 1.00000
+ 233 -12.44108 1.00000 -12.44108 1.00000
+ 234 -12.33166 1.00000 -12.33166 1.00000
+ 235 -12.31974 1.00000 -12.31974 1.00000
+ 236 -10.88194 1.00000 -10.88194 1.00000
+ 237 0.21426 1.00000 0.21426 1.00000
+ 238 0.21457 1.00000 0.21457 1.00000
+ 239 0.21876 1.00000 0.21876 1.00000
+ 240 0.27439 1.00000 0.27439 1.00000
+ 241 0.62229 1.00000 0.62229 1.00000
+ 242 0.62284 1.00000 0.62284 1.00000
+ 243 0.62556 1.00000 0.62556 1.00000
+ 244 1.16246 1.00000 1.16246 1.00000
+ 245 1.16272 1.00000 1.16272 1.00000
+ 246 1.16890 1.00000 1.16890 1.00000
+ 247 1.17248 1.00000 1.17248 1.00000
+ 248 1.17698 1.00000 1.17698 1.00000
+ 249 1.17997 1.00000 1.17997 1.00000
+ 250 1.28440 1.00000 1.28440 1.00000
+ 251 1.32091 1.00000 1.32091 1.00000
+ 252 1.32170 1.00000 1.32170 1.00000
+ 253 1.33282 1.00000 1.33282 1.00000
+ 254 1.36997 1.00000 1.36997 1.00000
+ 255 1.37371 1.00000 1.37371 1.00000
+ 256 1.37631 1.00000 1.37631 1.00000
+ 257 1.41069 1.00000 1.41069 1.00000
+ 258 1.42998 1.00000 1.42998 1.00000
+ 259 1.45334 1.00000 1.45334 1.00000
+ 260 1.45467 1.00000 1.45467 1.00000
+ 261 1.45639 1.00000 1.45639 1.00000
+ 262 1.48674 1.00000 1.48674 1.00000
+ 263 1.54692 1.00000 1.54692 1.00000
+ 264 1.55933 1.00000 1.55933 1.00000
+ 265 1.57501 1.00000 1.57501 1.00000
+ 266 1.65181 1.00000 1.65181 1.00000
+ 267 1.67670 1.00000 1.67670 1.00000
+ 268 1.69359 1.00000 1.69359 1.00000
+ 269 1.78513 1.00000 1.78513 1.00000
+ 270 1.80457 1.00000 1.80457 1.00000
+ 271 1.91781 1.00000 1.91781 1.00000
+ 272 1.93475 1.00000 1.93475 1.00000
+ 273 1.97126 1.00000 1.97126 1.00000
+ 274 2.00012 1.00000 2.00012 1.00000
+ 275 2.11821 1.00000 2.11821 1.00000
+ 276 2.12643 1.00000 2.12643 1.00000
+ 277 2.19581 1.00000 2.19581 1.00000
+ 278 2.24965 1.00000 2.24965 1.00000
+ 279 2.26190 1.00000 2.26190 1.00000
+ 280 2.33308 1.00000 2.33308 1.00000
+ 281 2.35796 1.00000 2.35796 1.00000
+ 282 2.40254 1.00000 2.40254 1.00000
+ 283 2.43494 1.00000 2.43494 1.00000
+ 284 2.48062 1.00000 2.48062 1.00000
+ 285 2.54000 1.00000 2.54000 1.00000
+ 286 2.54967 1.00000 2.54967 1.00000
+ 287 2.56745 1.00000 2.56745 1.00000
+ 288 2.57918 1.00000 2.57918 1.00000
+ 289 2.62631 1.00000 2.62631 1.00000
+ 290 2.67106 1.00000 2.67106 1.00000
+ 291 2.70523 1.00000 2.70523 1.00000
+ 292 2.74580 1.00000 2.74580 1.00000
+ 293 2.82300 1.00000 2.82300 1.00000
+ 294 2.87998 1.00000 2.87998 1.00000
+ 295 2.95183 1.00000 2.95183 1.00000
+ 296 2.97064 1.00000 2.97064 1.00000
+ 297 3.15618 1.00000 3.15618 1.00000
+ 298 3.16356 1.00000 3.16356 1.00000
+ 299 3.17248 1.00000 3.17248 1.00000
+ 300 3.19000 1.00000 3.19000 1.00000
+ 301 3.24145 1.00000 3.24145 1.00000
+ 302 3.25504 1.00000 3.25504 1.00000
+ 303 3.40956 1.00000 3.40956 1.00000
+ 304 3.41832 1.00000 3.41832 1.00000
+ 305 3.49574 1.00000 3.49574 1.00000
+ 306 3.68823 1.00000 3.68823 1.00000
+ 307 3.81718 1.00000 3.81718 1.00000
+ 308 3.85768 1.00000 3.85768 1.00000
+ 309 3.87618 1.00000 3.87618 1.00000
+ 310 3.90501 1.00000 3.90501 1.00000
+ 311 3.93305 1.00000 3.93305 1.00000
+ 312 3.94123 1.00000 3.94123 1.00000
+ 313 3.95286 1.00000 3.95286 1.00000
+ 314 3.95492 1.00000 3.95492 1.00000
+ 315 3.95524 1.00000 3.95524 1.00000
+ 316 3.97285 1.00000 3.97285 1.00000
+ 317 3.98058 1.00000 3.98058 1.00000
+ 318 4.04250 1.00000 4.04250 1.00000
+ 319 4.07368 1.00000 4.07368 1.00000
+ 320 4.07373 1.00000 4.07373 1.00000
+ 321 4.07474 1.00000 4.07474 1.00000
+ 322 4.07846 1.00000 4.07846 1.00000
+ 323 4.11413 1.00000 4.11413 1.00000
+ 324 4.11924 1.00000 4.11924 1.00000
+ 325 4.12346 1.00000 4.12346 1.00000
+ 326 4.12395 1.00000 4.12395 1.00000
+ 327 4.15737 1.00000 4.15737 1.00000
+ 328 4.16100 1.00000 4.16100 1.00000
+ 329 4.16410 1.00000 4.16410 1.00000
+ 330 4.20695 1.00000 4.20695 1.00000
+ 331 4.25235 1.00000 4.25235 1.00000
+ 332 4.27803 1.00000 4.27803 1.00000
+ 333 4.29468 1.00000 4.29468 1.00000
+ 334 4.30265 1.00000 4.30265 1.00000
+ 335 4.30421 1.00000 4.30421 1.00000
+ 336 4.33012 1.00000 4.33012 1.00000
+ 337 4.34523 1.00000 4.34523 1.00000
+ 338 4.34895 1.00000 4.34895 1.00000
+ 339 4.36072 1.00000 4.36072 1.00000
+ 340 4.36918 1.00000 4.36918 1.00000
+ 341 4.37594 1.00000 4.37594 1.00000
+ 342 4.38206 1.00000 4.38206 1.00000
+ 343 4.45547 1.00000 4.45547 1.00000
+ 344 4.46492 1.00000 4.46492 1.00000
+ 345 4.54402 1.00000 4.54402 1.00000
+ 346 4.55316 1.00000 4.55316 1.00000
+ 347 4.58220 1.00000 4.58220 1.00000
+ 348 4.58514 1.00000 4.58514 1.00000
+ 349 4.59353 1.00000 4.59353 1.00000
+ 350 4.61564 1.00000 4.61564 1.00000
+ 351 4.62509 1.00000 4.62509 1.00000
+ 352 4.62750 1.00000 4.62750 1.00000
+ 353 4.63925 1.00000 4.63925 1.00000
+ 354 4.68072 1.00000 4.68072 1.00000
+ 355 4.70393 1.00000 4.70393 1.00000
+ 356 4.74283 1.00000 4.74283 1.00000
+ 357 4.76596 1.00000 4.76596 1.00000
+ 358 4.78092 1.00000 4.78092 1.00000
+ 359 4.83931 1.00000 4.83931 1.00000
+ 360 4.85220 1.00000 4.85220 1.00000
+ 361 4.97633 1.00000 4.97633 1.00000
+ 362 4.98495 1.00000 4.98495 1.00000
+ 363 5.02748 1.00000 5.02748 1.00000
+ 364 5.02812 1.00000 5.02812 1.00000
+ 365 5.05665 1.00000 5.05665 1.00000
+ 366 5.06834 1.00000 5.06834 1.00000
+ 367 5.07194 1.00000 5.07194 1.00000
+ 368 5.07939 1.00000 5.07939 1.00000
+ 369 5.12255 1.00000 5.12255 1.00000
+ 370 5.14272 1.00000 5.14272 1.00000
+ 371 5.22710 1.00000 5.22710 1.00000
+ 372 5.23212 1.00000 5.23212 1.00000
+ 373 5.39431 1.00000 5.39431 1.00000
+ 374 5.49337 1.00000 5.49337 1.00000
+ 375 5.53732 1.00000 5.53732 1.00000
+ 376 5.58217 1.00000 5.58217 1.00000
+ 377 5.59456 1.00000 5.59456 1.00000
+ 378 5.68548 1.00000 5.68548 1.00000
+ 379 5.84264 1.00000 5.84264 1.00000
+ 380 5.90624 1.00000 5.90624 1.00000
+ 381 8.65789 0.59484 8.65789 0.59484
+ 382 8.67914 0.54277 8.67914 0.54277
+ 383 8.68370 0.53142 8.68370 0.53142
+ 384 8.76667 0.33097 8.76667 0.33097
+ 385 11.68078 0.00000 11.68078 0.00000
+ 386 11.69909 0.00000 11.69909 0.00000
+ 387 12.32106 0.00000 12.32106 0.00000
+ 388 12.32936 0.00000 12.32936 0.00000
+ 389 12.35907 0.00000 12.35907 0.00000
+ 390 12.43147 0.00000 12.43147 0.00000
+ 391 12.44086 0.00000 12.44086 0.00000
+ 392 12.49168 0.00000 12.49168 0.00000
+ 393 12.54721 0.00000 12.54721 0.00000
+ 394 12.62284 0.00000 12.62284 0.00000
+ 395 12.75268 0.00000 12.75268 0.00000
+ 396 12.85249 0.00000 12.85249 0.00000
+ 397 13.03262 0.00000 13.03262 0.00000
+ 398 13.18428 0.00000 13.18428 0.00000
+ 399 13.30236 0.00000 13.30236 0.00000
+ 400 13.38602 0.00000 13.38602 0.00000
+ 401 13.89989 0.00000 13.89989 0.00000
+ 402 13.96733 0.00000 13.96733 0.00000
+ 403 13.97821 0.00000 13.97821 0.00000
+ 404 13.99490 0.00000 13.99490 0.00000
+ 405 14.01026 0.00000 14.01026 0.00000
+ 406 14.01668 0.00000 14.01668 0.00000
+ 407 14.12781 0.00000 14.12781 0.00000
+ 408 14.50088 0.00000 14.50088 0.00000
+ 409 14.50698 0.00000 14.50698 0.00000
+ 410 14.51004 0.00000 14.51004 0.00000
+ 411 14.56104 0.00000 14.56104 0.00000
+ 412 14.61610 0.00000 14.61610 0.00000
+ 413 14.62502 0.00000 14.62502 0.00000
+ 414 14.71840 0.00000 14.71840 0.00000
+ 415 14.72014 0.00000 14.72014 0.00000
+ 416 14.91381 0.00000 14.91381 0.00000
+ 417 14.93659 0.00000 14.93659 0.00000
+ 418 14.94714 0.00000 14.94714 0.00000
+ 419 15.16207 0.00000 15.16207 0.00000
+ 420 15.17729 0.00000 15.17729 0.00000
+ 421 15.18100 0.00000 15.18100 0.00000
+ 422 15.31091 0.00000 15.31091 0.00000
+ 423 15.35334 0.00000 15.35334 0.00000
+ 424 15.35788 0.00000 15.35788 0.00000
+ 425 15.37778 0.00000 15.37778 0.00000
+ 426 15.40932 0.00000 15.40932 0.00000
+ 427 15.47504 0.00000 15.47504 0.00000
+ 428 15.48726 0.00000 15.48726 0.00000
+ 429 15.58999 0.00000 15.58999 0.00000
+ 430 15.62363 0.00000 15.62363 0.00000
+ 431 15.63881 0.00000 15.63881 0.00000
+ 432 15.66416 0.00000 15.66416 0.00000
+ 433 15.84316 0.00000 15.84316 0.00000
+ 434 16.04233 0.00000 16.04233 0.00000
+ 435 16.16932 0.00000 16.16932 0.00000
+ 436 16.20306 0.00000 16.20306 0.00000
+ 437 16.25200 0.00000 16.25200 0.00000
+ 438 16.28398 0.00000 16.28398 0.00000
+ 439 16.34911 0.00000 16.34911 0.00000
+ 440 16.42533 0.00000 16.42533 0.00000
+ 441 16.47522 0.00000 16.47522 0.00000
+ 442 16.53753 0.00000 16.53753 0.00000
+ 443 16.61363 0.00000 16.61363 0.00000
+ 444 16.62437 0.00000 16.62437 0.00000
+ 445 16.78055 0.00000 16.78055 0.00000
+ 446 16.78555 0.00000 16.78555 0.00000
+ 447 16.86130 0.00000 16.86130 0.00000
+ 448 16.87174 0.00000 16.87174 0.00000
+ 449 16.91194 0.00000 16.91194 0.00000
+ 450 16.98516 0.00000 16.98516 0.00000
+ 451 16.98736 0.00000 16.98736 0.00000
+ 452 17.00311 0.00000 17.00311 0.00000
+ 453 17.00620 0.00000 17.00620 0.00000
+ 454 17.01637 0.00000 17.01637 0.00000
+ 455 17.04209 0.00000 17.04209 0.00000
+ 456 17.12170 0.00000 17.12170 0.00000
+ 457 17.12213 0.00000 17.12213 0.00000
+ 458 17.25275 0.00000 17.25275 0.00000
+ 459 17.37644 0.00000 17.37644 0.00000
+ 460 17.41594 0.00000 17.41594 0.00000
+ 461 17.45056 0.00000 17.45056 0.00000
+ 462 17.62264 0.00000 17.62264 0.00000
+ 463 17.69777 0.00000 17.69777 0.00000
+
+Fermi level: 8.69629
+
+Gap: 0.083 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01234 0.10834 0.13739
+ 1 Mg -0.05776 -0.00976 0.03189
+ 2 Mg -0.09248 -0.12605 -0.07953
+ 3 Mg -0.00409 -0.00069 0.00226
+ 4 Mg 0.01189 0.16850 -0.06606
+ 5 Mg 0.08532 0.15848 -0.00483
+ 6 Mg 0.02324 -0.07388 -0.13387
+ 7 Mg 0.07264 0.01228 -0.04010
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.15658 -0.17831 -0.33613
+ 10 Mg 0.08684 -0.12938 -0.09021
+ 11 Mg 0.00599 0.34044 -1.12783
+ 12 Mg 1.02263 0.17286 -0.56455
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.15843 0.31713 -0.18989
+ 15 Mg 0.36091 1.12233 -0.27543
+ 16 Mg 0.31142 0.25741 0.07777
+ 17 Mg -0.10374 -0.09534 -0.06377
+ 18 Mg -0.00000 0.00000 0.00000
+ 19 Mg 0.10374 0.09534 0.06377
+ 20 Mg -0.34730 -0.77796 -0.86731
+ 21 Mg 0.69310 -0.94417 -0.30644
+ 22 Mg 0.10337 -0.14902 0.00244
+ 23 Mg -1.02324 0.16647 -0.55964
+ 24 Mg 1.02324 -0.16647 0.55964
+ 25 Mg -0.10337 0.14902 -0.00244
+ 26 Mg -0.69310 0.94417 0.30644
+ 27 Mg 0.34730 0.77796 0.86731
+ 28 Mg -0.07264 -0.01228 0.04010
+ 29 Mg -0.02324 0.07388 0.13387
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg -0.31142 -0.25741 -0.07777
+ 32 Mg -0.36091 -1.12233 0.27543
+ 33 Mg 0.15843 -0.31713 0.18989
+ 34 Mg -1.02263 -0.17286 0.56455
+ 35 Mg -0.00599 -0.34044 1.12783
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg -0.08684 0.12938 0.09021
+ 38 Mg -0.15658 0.17831 0.33613
+ 39 Mg 0.05776 0.00976 -0.03189
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.08532 -0.15848 0.00483
+ 42 Mg -0.01189 -0.16850 0.06606
+ 43 Mg 0.00409 0.00069 -0.00226
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.09248 0.12605 0.07953
+ 46 Mg 0.01234 -0.10834 -0.13739
+ 47 O 0.00000 0.00000 0.00000
+ 48 O 0.18837 -0.17947 -0.03153
+ 49 O 0.14948 0.26560 -0.05474
+ 50 O 2.20250 1.45359 0.42771
+ 51 O 0.37890 -0.14812 -0.05862
+ 52 O -0.14948 -0.26560 0.05474
+ 53 O 0.01677 -0.06349 -0.03325
+ 54 O -0.18837 0.17947 0.03153
+ 55 O -0.02887 0.03218 0.01739
+ 56 O 0.01982 0.06968 0.01305
+ 57 O -0.37890 0.14812 0.05862
+ 58 O 0.20493 0.09254 -0.10285
+ 59 O -2.20250 -1.45359 -0.42771
+ 60 O -0.20550 -0.02397 -0.13513
+ 61 O 0.21110 -0.02222 -0.12682
+ 62 O -0.00865 -0.37994 -0.13200
+ 63 O -0.11735 -0.19159 -0.17932
+ 64 O -0.02068 -0.04055 0.00996
+ 65 O 0.07479 0.22395 -0.11375
+ 66 O -0.01155 0.02384 -0.01363
+ 67 O 0.04124 0.17873 0.22134
+ 68 O -1.12312 2.03005 -1.41288
+ 69 O -0.20935 0.08939 -0.09470
+ 70 O 0.00307 -0.01024 0.24688
+ 71 O 1.11563 -0.89272 -2.25949
+ 72 O -0.17830 -0.06339 -0.34239
+ 73 O -0.00359 -0.12539 0.21225
+ 74 O 0.18741 -0.20866 -0.13124
+ 75 O -0.04124 -0.17873 -0.22134
+ 76 O 0.01155 -0.02384 0.01363
+ 77 O 0.02068 0.04055 -0.00996
+ 78 O 0.11735 0.19159 0.17932
+ 79 O 0.00865 0.37994 0.13200
+ 80 O 0.20043 0.24604 -0.26120
+ 81 O 0.00359 0.12539 -0.21225
+ 82 O 0.17830 0.06339 0.34239
+ 83 O -0.00307 0.01024 -0.24688
+ 84 O 0.20935 -0.08939 0.09470
+ 85 O 1.12312 -2.03005 1.41288
+ 86 O -0.01982 -0.06968 -0.01305
+ 87 O 0.02887 -0.03218 -0.01739
+ 88 O -0.18741 0.20866 0.13124
+ 89 O -0.01677 0.06349 0.03325
+ 90 O -0.21110 0.02222 0.12682
+ 91 O 0.20550 0.02397 0.13513
+ 92 O -0.20043 -0.24604 0.26120
+ 93 O -0.20493 -0.09254 0.10285
+ 94 O -0.07479 -0.22395 0.11375
+ 95 O -1.11563 0.89272 2.25949
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg OOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296990 0.146806 7.829782 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578913 -2.179021 7.116654 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157497 5.227516 7.826683 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437509 2.905166 7.116231 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859532 0.147666 7.826875 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.717507 0.583299 6.404510 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578420 -2.179937 7.114286 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.001038 -1.742930 5.692386 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.002237 5.226770 7.823017 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.576847 5.663245 6.403290 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718811 2.910040 7.100087 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.844754 3.343422 5.684894 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.435187 0.585566 6.401866 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.864519 1.032845 4.977404 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.714277 1.456265 3.559210 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.154694 -1.744468 5.692048 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.001482 -0.870191 2.847390 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.573127 5.653980 6.392189 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.009901 6.087381 4.976961 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.576611 6.534517 3.558134 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.282195 3.343331 5.684964 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.844745 4.210127 2.854474 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 6.014062 1.018940 4.981304 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.427549 1.466076 3.562477 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.864324 1.899478 2.147250 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.155138 -0.871728 2.847052 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.577756 -0.434721 1.425152 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.151727 6.097192 4.980228 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.572932 6.520613 3.562034 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.002263 6.967892 2.137572 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.282204 4.210036 2.854544 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.718640 4.643418 1.439352 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.014298 1.890213 2.136148 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.435214 2.326688 0.716422 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.735089 -0.435637 1.422784 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.154957 6.970158 2.134929 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.577918 7.405792 0.712564 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.874960 4.648291 1.423208 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.594948 2.325942 0.712756 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.734440 7.406651 0.709657 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.299504 -0.147823 4.625079 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.298949 7.702511 3.913127 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.468915 4.959565 4.631639 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.161589 2.612542 3.913072 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.861498 -0.149053 4.626311 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.875141 0.289611 3.201814 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.862054 7.701280 3.914360 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.874489 8.134953 2.490918 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.297096 8.571265 1.067616 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.724138 4.940915 4.626367 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.018466 5.375898 3.200820 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.031464 2.593893 3.907799 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.731328 3.050092 2.488739 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.159192 3.485894 1.065618 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718602 0.285090 3.200404 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.861039 0.723557 1.776488 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.874606 1.161491 0.355952 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.719794 8.137692 2.489045 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.859528 8.570610 1.067235 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.719314 6.393940 8.186791 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.843318 5.403576 3.182105 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.721716 5.811629 1.777697 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015582 6.245982 0.359337 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.594025 3.037682 2.458391 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.002547 3.485306 1.062539 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.578037 1.305538 8.186661 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.299491 0.723313 1.777175 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.718136 1.159517 0.352648 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.296978 -1.017152 7.472203 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437155 6.391967 8.183486 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.298490 6.829901 6.762951 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718849 7.268368 5.339035 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.440314 5.813867 1.775318 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859414 6.247920 0.352778 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.439998 4.068152 7.476900 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.578132 1.307476 8.180102 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.159167 1.741829 6.761742 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.594133 2.149881 5.357333 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859646 -1.017807 7.471822 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437038 -0.581495 6.048521 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.862040 6.830144 6.762264 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.437690 7.263847 5.337624 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.721741 4.067564 7.473820 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.293878 4.503365 6.050699 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.002863 1.739591 6.764120 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.581016 2.177560 5.338618 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.717657 -0.584234 6.050394 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.843425 4.515776 6.081047 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:05:53 107.053920 -2.83 -0.0000
+iter: 2 16:05:57 107.195448 -3.77 -2.78 -0.0000
+iter: 3 16:06:02 107.238292c -4.06 -2.96 -0.0000
+iter: 4 16:06:07 107.156515c -4.28 -3.04 +0.0000
+iter: 5 16:06:12 107.161618c -4.39 -2.91 -0.0000
+iter: 6 16:06:17 107.203179c -4.98 -3.00 +0.0000
+iter: 7 16:06:22 107.233240c -5.01 -3.16 -0.0000
+iter: 8 16:06:28 107.235764c -5.88 -3.49 +0.0000
+iter: 9 16:06:33 107.241094c -5.71 -3.65 -0.0000
+iter: 10 16:06:38 107.244846c -5.93 -4.16c +0.0000
+iter: 11 16:06:43 107.237233c -5.79 -3.88 -0.0000
+iter: 12 16:06:48 107.241551c -6.79 -3.88 +0.0000
+iter: 13 16:06:53 107.241809c -7.81c -4.69c -0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1270.645916
+Potential: +1891.748545
+External: +0.000000
+XC: -525.231616
+Entropy (-ST): -0.512168
+Local: +11.626879
+SIC: +0.000000
+--------------------------
+Free energy: +106.985725
+Extrapolated: +107.241809
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.18107 1.00000 -67.18107 1.00000
+ 1 -67.17956 1.00000 -67.17956 1.00000
+ 2 -67.17878 1.00000 -67.17878 1.00000
+ 3 -67.17871 1.00000 -67.17871 1.00000
+ 4 -67.12944 1.00000 -67.12944 1.00000
+ 5 -67.12769 1.00000 -67.12769 1.00000
+ 6 -67.12747 1.00000 -67.12747 1.00000
+ 7 -67.12737 1.00000 -67.12737 1.00000
+ 8 -67.12305 1.00000 -67.12305 1.00000
+ 9 -67.12206 1.00000 -67.12206 1.00000
+ 10 -67.12166 1.00000 -67.12166 1.00000
+ 11 -67.11654 1.00000 -67.11654 1.00000
+ 12 -67.11621 1.00000 -67.11621 1.00000
+ 13 -67.11548 1.00000 -67.11548 1.00000
+ 14 -67.11496 1.00000 -67.11496 1.00000
+ 15 -67.11317 1.00000 -67.11317 1.00000
+ 16 -67.11288 1.00000 -67.11288 1.00000
+ 17 -67.11252 1.00000 -67.11252 1.00000
+ 18 -67.11232 1.00000 -67.11232 1.00000
+ 19 -67.11206 1.00000 -67.11206 1.00000
+ 20 -67.11194 1.00000 -67.11194 1.00000
+ 21 -67.11193 1.00000 -67.11193 1.00000
+ 22 -67.11125 1.00000 -67.11125 1.00000
+ 23 -67.07587 1.00000 -67.07587 1.00000
+ 24 -67.05389 1.00000 -67.05389 1.00000
+ 25 -67.05318 1.00000 -67.05318 1.00000
+ 26 -67.05017 1.00000 -67.05017 1.00000
+ 27 -67.04154 1.00000 -67.04154 1.00000
+ 28 -67.04094 1.00000 -67.04094 1.00000
+ 29 -66.82897 1.00000 -66.82897 1.00000
+ 30 -66.82883 1.00000 -66.82883 1.00000
+ 31 -66.82850 1.00000 -66.82850 1.00000
+ 32 -66.82780 1.00000 -66.82780 1.00000
+ 33 -66.80825 1.00000 -66.80825 1.00000
+ 34 -66.80792 1.00000 -66.80792 1.00000
+ 35 -66.74627 1.00000 -66.74627 1.00000
+ 36 -66.74608 1.00000 -66.74608 1.00000
+ 37 -66.74097 1.00000 -66.74097 1.00000
+ 38 -66.74030 1.00000 -66.74030 1.00000
+ 39 -66.73969 1.00000 -66.73969 1.00000
+ 40 -66.73965 1.00000 -66.73965 1.00000
+ 41 -66.72419 1.00000 -66.72419 1.00000
+ 42 -66.72313 1.00000 -66.72313 1.00000
+ 43 -66.72172 1.00000 -66.72172 1.00000
+ 44 -66.72098 1.00000 -66.72098 1.00000
+ 45 -66.72066 1.00000 -66.72066 1.00000
+ 46 -66.72041 1.00000 -66.72041 1.00000
+ 47 -33.94677 1.00000 -33.94677 1.00000
+ 48 -33.93860 1.00000 -33.93860 1.00000
+ 49 -33.93146 1.00000 -33.93146 1.00000
+ 50 -33.92622 1.00000 -33.92622 1.00000
+ 51 -33.92527 1.00000 -33.92527 1.00000
+ 52 -33.92506 1.00000 -33.92506 1.00000
+ 53 -33.92029 1.00000 -33.92029 1.00000
+ 54 -33.91869 1.00000 -33.91869 1.00000
+ 55 -33.91816 1.00000 -33.91816 1.00000
+ 56 -33.91743 1.00000 -33.91743 1.00000
+ 57 -33.90897 1.00000 -33.90897 1.00000
+ 58 -33.89947 1.00000 -33.89947 1.00000
+ 59 -33.89213 1.00000 -33.89213 1.00000
+ 60 -33.88730 1.00000 -33.88730 1.00000
+ 61 -33.88318 1.00000 -33.88318 1.00000
+ 62 -33.88023 1.00000 -33.88023 1.00000
+ 63 -33.87918 1.00000 -33.87918 1.00000
+ 64 -33.87839 1.00000 -33.87839 1.00000
+ 65 -33.87736 1.00000 -33.87736 1.00000
+ 66 -33.87566 1.00000 -33.87566 1.00000
+ 67 -33.87421 1.00000 -33.87421 1.00000
+ 68 -33.87369 1.00000 -33.87369 1.00000
+ 69 -33.87358 1.00000 -33.87358 1.00000
+ 70 -33.87344 1.00000 -33.87344 1.00000
+ 71 -33.87253 1.00000 -33.87253 1.00000
+ 72 -33.87099 1.00000 -33.87099 1.00000
+ 73 -33.86550 1.00000 -33.86550 1.00000
+ 74 -33.86544 1.00000 -33.86544 1.00000
+ 75 -33.86312 1.00000 -33.86312 1.00000
+ 76 -33.86293 1.00000 -33.86293 1.00000
+ 77 -33.86141 1.00000 -33.86141 1.00000
+ 78 -33.86073 1.00000 -33.86073 1.00000
+ 79 -33.85862 1.00000 -33.85862 1.00000
+ 80 -33.85753 1.00000 -33.85753 1.00000
+ 81 -33.85507 1.00000 -33.85507 1.00000
+ 82 -33.85446 1.00000 -33.85446 1.00000
+ 83 -33.85405 1.00000 -33.85405 1.00000
+ 84 -33.85277 1.00000 -33.85277 1.00000
+ 85 -33.85236 1.00000 -33.85236 1.00000
+ 86 -33.85015 1.00000 -33.85015 1.00000
+ 87 -33.85007 1.00000 -33.85007 1.00000
+ 88 -33.84988 1.00000 -33.84988 1.00000
+ 89 -33.84852 1.00000 -33.84852 1.00000
+ 90 -33.84723 1.00000 -33.84723 1.00000
+ 91 -33.84623 1.00000 -33.84623 1.00000
+ 92 -33.84608 1.00000 -33.84608 1.00000
+ 93 -33.84492 1.00000 -33.84492 1.00000
+ 94 -33.84461 1.00000 -33.84461 1.00000
+ 95 -33.84347 1.00000 -33.84347 1.00000
+ 96 -33.84322 1.00000 -33.84322 1.00000
+ 97 -33.84206 1.00000 -33.84206 1.00000
+ 98 -33.84174 1.00000 -33.84174 1.00000
+ 99 -33.84122 1.00000 -33.84122 1.00000
+ 100 -33.84090 1.00000 -33.84090 1.00000
+ 101 -33.84039 1.00000 -33.84039 1.00000
+ 102 -33.84029 1.00000 -33.84029 1.00000
+ 103 -33.83928 1.00000 -33.83928 1.00000
+ 104 -33.83927 1.00000 -33.83927 1.00000
+ 105 -33.83787 1.00000 -33.83787 1.00000
+ 106 -33.83699 1.00000 -33.83699 1.00000
+ 107 -33.83548 1.00000 -33.83548 1.00000
+ 108 -33.83453 1.00000 -33.83453 1.00000
+ 109 -33.83434 1.00000 -33.83434 1.00000
+ 110 -33.83024 1.00000 -33.83024 1.00000
+ 111 -33.82983 1.00000 -33.82983 1.00000
+ 112 -33.82481 1.00000 -33.82481 1.00000
+ 113 -33.82387 1.00000 -33.82387 1.00000
+ 114 -33.82378 1.00000 -33.82378 1.00000
+ 115 -33.82356 1.00000 -33.82356 1.00000
+ 116 -33.81257 1.00000 -33.81257 1.00000
+ 117 -33.80397 1.00000 -33.80397 1.00000
+ 118 -33.80119 1.00000 -33.80119 1.00000
+ 119 -33.80047 1.00000 -33.80047 1.00000
+ 120 -33.80031 1.00000 -33.80031 1.00000
+ 121 -33.79122 1.00000 -33.79122 1.00000
+ 122 -33.79068 1.00000 -33.79068 1.00000
+ 123 -33.78712 1.00000 -33.78712 1.00000
+ 124 -33.78625 1.00000 -33.78625 1.00000
+ 125 -33.77934 1.00000 -33.77934 1.00000
+ 126 -33.77881 1.00000 -33.77881 1.00000
+ 127 -33.77624 1.00000 -33.77624 1.00000
+ 128 -33.77490 1.00000 -33.77490 1.00000
+ 129 -33.77471 1.00000 -33.77471 1.00000
+ 130 -33.76720 1.00000 -33.76720 1.00000
+ 131 -33.76644 1.00000 -33.76644 1.00000
+ 132 -33.75974 1.00000 -33.75974 1.00000
+ 133 -33.75896 1.00000 -33.75896 1.00000
+ 134 -33.57459 1.00000 -33.57459 1.00000
+ 135 -33.57422 1.00000 -33.57422 1.00000
+ 136 -33.57395 1.00000 -33.57395 1.00000
+ 137 -33.57388 1.00000 -33.57388 1.00000
+ 138 -33.57279 1.00000 -33.57279 1.00000
+ 139 -33.57271 1.00000 -33.57271 1.00000
+ 140 -33.57216 1.00000 -33.57216 1.00000
+ 141 -33.57204 1.00000 -33.57204 1.00000
+ 142 -33.55444 1.00000 -33.55444 1.00000
+ 143 -33.55405 1.00000 -33.55405 1.00000
+ 144 -33.55355 1.00000 -33.55355 1.00000
+ 145 -33.55240 1.00000 -33.55240 1.00000
+ 146 -33.54994 1.00000 -33.54994 1.00000
+ 147 -33.54740 1.00000 -33.54740 1.00000
+ 148 -33.54639 1.00000 -33.54639 1.00000
+ 149 -33.54565 1.00000 -33.54565 1.00000
+ 150 -33.52802 1.00000 -33.52802 1.00000
+ 151 -33.52777 1.00000 -33.52777 1.00000
+ 152 -33.51501 1.00000 -33.51501 1.00000
+ 153 -33.50960 1.00000 -33.50960 1.00000
+ 154 -33.49910 1.00000 -33.49910 1.00000
+ 155 -33.49734 1.00000 -33.49734 1.00000
+ 156 -33.49302 1.00000 -33.49302 1.00000
+ 157 -33.49121 1.00000 -33.49121 1.00000
+ 158 -33.48647 1.00000 -33.48647 1.00000
+ 159 -33.47890 1.00000 -33.47890 1.00000
+ 160 -33.47744 1.00000 -33.47744 1.00000
+ 161 -33.47530 1.00000 -33.47530 1.00000
+ 162 -33.47457 1.00000 -33.47457 1.00000
+ 163 -33.47266 1.00000 -33.47266 1.00000
+ 164 -33.46981 1.00000 -33.46981 1.00000
+ 165 -33.46913 1.00000 -33.46913 1.00000
+ 166 -33.46783 1.00000 -33.46783 1.00000
+ 167 -33.46721 1.00000 -33.46721 1.00000
+ 168 -33.46557 1.00000 -33.46557 1.00000
+ 169 -33.46401 1.00000 -33.46401 1.00000
+ 170 -33.46170 1.00000 -33.46170 1.00000
+ 171 -33.45817 1.00000 -33.45817 1.00000
+ 172 -33.45584 1.00000 -33.45584 1.00000
+ 173 -33.45470 1.00000 -33.45470 1.00000
+ 174 -33.45349 1.00000 -33.45349 1.00000
+ 175 -33.45080 1.00000 -33.45080 1.00000
+ 176 -33.44855 1.00000 -33.44855 1.00000
+ 177 -33.44800 1.00000 -33.44800 1.00000
+ 178 -33.44767 1.00000 -33.44767 1.00000
+ 179 -33.44644 1.00000 -33.44644 1.00000
+ 180 -33.44565 1.00000 -33.44565 1.00000
+ 181 -33.44521 1.00000 -33.44521 1.00000
+ 182 -33.43608 1.00000 -33.43608 1.00000
+ 183 -33.43608 1.00000 -33.43608 1.00000
+ 184 -33.43602 1.00000 -33.43602 1.00000
+ 185 -33.43517 1.00000 -33.43517 1.00000
+ 186 -33.43434 1.00000 -33.43434 1.00000
+ 187 -33.43365 1.00000 -33.43365 1.00000
+ 188 -14.57768 1.00000 -14.57768 1.00000
+ 189 -14.10509 1.00000 -14.10509 1.00000
+ 190 -14.07773 1.00000 -14.07773 1.00000
+ 191 -14.07054 1.00000 -14.07054 1.00000
+ 192 -14.04927 1.00000 -14.04927 1.00000
+ 193 -14.04007 1.00000 -14.04007 1.00000
+ 194 -14.00002 1.00000 -14.00002 1.00000
+ 195 -13.95257 1.00000 -13.95257 1.00000
+ 196 -13.93653 1.00000 -13.93653 1.00000
+ 197 -13.89105 1.00000 -13.89105 1.00000
+ 198 -13.87286 1.00000 -13.87286 1.00000
+ 199 -13.78815 1.00000 -13.78815 1.00000
+ 200 -13.77952 1.00000 -13.77952 1.00000
+ 201 -13.71546 1.00000 -13.71546 1.00000
+ 202 -13.71250 1.00000 -13.71250 1.00000
+ 203 -13.69483 1.00000 -13.69483 1.00000
+ 204 -13.65115 1.00000 -13.65115 1.00000
+ 205 -13.61718 1.00000 -13.61718 1.00000
+ 206 -13.60715 1.00000 -13.60715 1.00000
+ 207 -13.58764 1.00000 -13.58764 1.00000
+ 208 -13.57787 1.00000 -13.57787 1.00000
+ 209 -13.57347 1.00000 -13.57347 1.00000
+ 210 -13.56359 1.00000 -13.56359 1.00000
+ 211 -13.56099 1.00000 -13.56099 1.00000
+ 212 -13.52367 1.00000 -13.52367 1.00000
+ 213 -13.51285 1.00000 -13.51285 1.00000
+ 214 -13.51154 1.00000 -13.51154 1.00000
+ 215 -13.47822 1.00000 -13.47822 1.00000
+ 216 -13.47420 1.00000 -13.47420 1.00000
+ 217 -13.46664 1.00000 -13.46664 1.00000
+ 218 -13.44308 1.00000 -13.44308 1.00000
+ 219 -13.44241 1.00000 -13.44241 1.00000
+ 220 -13.44013 1.00000 -13.44013 1.00000
+ 221 -13.43127 1.00000 -13.43127 1.00000
+ 222 -13.42719 1.00000 -13.42719 1.00000
+ 223 -13.42012 1.00000 -13.42012 1.00000
+ 224 -13.41665 1.00000 -13.41665 1.00000
+ 225 -13.40899 1.00000 -13.40899 1.00000
+ 226 -13.40821 1.00000 -13.40821 1.00000
+ 227 -13.40252 1.00000 -13.40252 1.00000
+ 228 -13.37015 1.00000 -13.37015 1.00000
+ 229 -13.36028 1.00000 -13.36028 1.00000
+ 230 -13.28216 1.00000 -13.28216 1.00000
+ 231 -12.58502 1.00000 -12.58502 1.00000
+ 232 -12.58249 1.00000 -12.58249 1.00000
+ 233 -12.56390 1.00000 -12.56390 1.00000
+ 234 -12.47552 1.00000 -12.47552 1.00000
+ 235 -12.46473 1.00000 -12.46473 1.00000
+ 236 -10.90784 1.00000 -10.90784 1.00000
+ 237 0.22651 1.00000 0.22651 1.00000
+ 238 0.22706 1.00000 0.22706 1.00000
+ 239 0.22970 1.00000 0.22970 1.00000
+ 240 0.30765 1.00000 0.30765 1.00000
+ 241 0.64547 1.00000 0.64547 1.00000
+ 242 0.64555 1.00000 0.64555 1.00000
+ 243 0.64786 1.00000 0.64786 1.00000
+ 244 1.16826 1.00000 1.16826 1.00000
+ 245 1.16934 1.00000 1.16934 1.00000
+ 246 1.18285 1.00000 1.18285 1.00000
+ 247 1.18449 1.00000 1.18449 1.00000
+ 248 1.19346 1.00000 1.19346 1.00000
+ 249 1.19605 1.00000 1.19605 1.00000
+ 250 1.31380 1.00000 1.31380 1.00000
+ 251 1.34724 1.00000 1.34724 1.00000
+ 252 1.34876 1.00000 1.34876 1.00000
+ 253 1.36285 1.00000 1.36285 1.00000
+ 254 1.38633 1.00000 1.38633 1.00000
+ 255 1.39244 1.00000 1.39244 1.00000
+ 256 1.39319 1.00000 1.39319 1.00000
+ 257 1.42596 1.00000 1.42596 1.00000
+ 258 1.44967 1.00000 1.44967 1.00000
+ 259 1.46521 1.00000 1.46521 1.00000
+ 260 1.46884 1.00000 1.46884 1.00000
+ 261 1.47923 1.00000 1.47923 1.00000
+ 262 1.49821 1.00000 1.49821 1.00000
+ 263 1.53541 1.00000 1.53541 1.00000
+ 264 1.55928 1.00000 1.55928 1.00000
+ 265 1.58765 1.00000 1.58765 1.00000
+ 266 1.66479 1.00000 1.66479 1.00000
+ 267 1.67276 1.00000 1.67276 1.00000
+ 268 1.68265 1.00000 1.68265 1.00000
+ 269 1.77531 1.00000 1.77531 1.00000
+ 270 1.79152 1.00000 1.79152 1.00000
+ 271 1.93245 1.00000 1.93245 1.00000
+ 272 1.95703 1.00000 1.95703 1.00000
+ 273 1.99211 1.00000 1.99211 1.00000
+ 274 2.02157 1.00000 2.02157 1.00000
+ 275 2.11414 1.00000 2.11414 1.00000
+ 276 2.12488 1.00000 2.12488 1.00000
+ 277 2.20796 1.00000 2.20796 1.00000
+ 278 2.26988 1.00000 2.26988 1.00000
+ 279 2.27248 1.00000 2.27248 1.00000
+ 280 2.34385 1.00000 2.34385 1.00000
+ 281 2.36862 1.00000 2.36862 1.00000
+ 282 2.40023 1.00000 2.40023 1.00000
+ 283 2.43171 1.00000 2.43171 1.00000
+ 284 2.45637 1.00000 2.45637 1.00000
+ 285 2.53552 1.00000 2.53552 1.00000
+ 286 2.55373 1.00000 2.55373 1.00000
+ 287 2.56986 1.00000 2.56986 1.00000
+ 288 2.61027 1.00000 2.61027 1.00000
+ 289 2.62664 1.00000 2.62664 1.00000
+ 290 2.65474 1.00000 2.65474 1.00000
+ 291 2.69725 1.00000 2.69725 1.00000
+ 292 2.73048 1.00000 2.73048 1.00000
+ 293 2.84025 1.00000 2.84025 1.00000
+ 294 2.88349 1.00000 2.88349 1.00000
+ 295 2.93750 1.00000 2.93750 1.00000
+ 296 2.96681 1.00000 2.96681 1.00000
+ 297 3.16604 1.00000 3.16604 1.00000
+ 298 3.16796 1.00000 3.16796 1.00000
+ 299 3.17667 1.00000 3.17667 1.00000
+ 300 3.18367 1.00000 3.18367 1.00000
+ 301 3.25742 1.00000 3.25742 1.00000
+ 302 3.26592 1.00000 3.26592 1.00000
+ 303 3.43256 1.00000 3.43256 1.00000
+ 304 3.43405 1.00000 3.43405 1.00000
+ 305 3.49571 1.00000 3.49571 1.00000
+ 306 3.68436 1.00000 3.68436 1.00000
+ 307 3.77641 1.00000 3.77641 1.00000
+ 308 3.88260 1.00000 3.88260 1.00000
+ 309 3.89997 1.00000 3.89997 1.00000
+ 310 3.93176 1.00000 3.93176 1.00000
+ 311 3.95425 1.00000 3.95425 1.00000
+ 312 3.96045 1.00000 3.96045 1.00000
+ 313 3.97017 1.00000 3.97017 1.00000
+ 314 3.97343 1.00000 3.97343 1.00000
+ 315 3.97528 1.00000 3.97528 1.00000
+ 316 3.99516 1.00000 3.99516 1.00000
+ 317 3.99570 1.00000 3.99570 1.00000
+ 318 4.06785 1.00000 4.06785 1.00000
+ 319 4.07561 1.00000 4.07561 1.00000
+ 320 4.08764 1.00000 4.08764 1.00000
+ 321 4.09508 1.00000 4.09508 1.00000
+ 322 4.09682 1.00000 4.09682 1.00000
+ 323 4.13388 1.00000 4.13388 1.00000
+ 324 4.13657 1.00000 4.13657 1.00000
+ 325 4.14192 1.00000 4.14192 1.00000
+ 326 4.14254 1.00000 4.14254 1.00000
+ 327 4.17170 1.00000 4.17170 1.00000
+ 328 4.17494 1.00000 4.17494 1.00000
+ 329 4.18304 1.00000 4.18304 1.00000
+ 330 4.21920 1.00000 4.21920 1.00000
+ 331 4.24654 1.00000 4.24654 1.00000
+ 332 4.29751 1.00000 4.29751 1.00000
+ 333 4.30604 1.00000 4.30604 1.00000
+ 334 4.31547 1.00000 4.31547 1.00000
+ 335 4.32123 1.00000 4.32123 1.00000
+ 336 4.35227 1.00000 4.35227 1.00000
+ 337 4.36258 1.00000 4.36258 1.00000
+ 338 4.36696 1.00000 4.36696 1.00000
+ 339 4.37808 1.00000 4.37808 1.00000
+ 340 4.38148 1.00000 4.38148 1.00000
+ 341 4.39189 1.00000 4.39189 1.00000
+ 342 4.40075 1.00000 4.40075 1.00000
+ 343 4.45859 1.00000 4.45859 1.00000
+ 344 4.48153 1.00000 4.48153 1.00000
+ 345 4.55511 1.00000 4.55511 1.00000
+ 346 4.57493 1.00000 4.57493 1.00000
+ 347 4.59246 1.00000 4.59246 1.00000
+ 348 4.59507 1.00000 4.59507 1.00000
+ 349 4.60275 1.00000 4.60275 1.00000
+ 350 4.62193 1.00000 4.62193 1.00000
+ 351 4.62359 1.00000 4.62359 1.00000
+ 352 4.62754 1.00000 4.62754 1.00000
+ 353 4.66229 1.00000 4.66229 1.00000
+ 354 4.69319 1.00000 4.69319 1.00000
+ 355 4.71694 1.00000 4.71694 1.00000
+ 356 4.75543 1.00000 4.75543 1.00000
+ 357 4.77265 1.00000 4.77265 1.00000
+ 358 4.78655 1.00000 4.78655 1.00000
+ 359 4.82668 1.00000 4.82668 1.00000
+ 360 4.85464 1.00000 4.85464 1.00000
+ 361 4.94921 1.00000 4.94921 1.00000
+ 362 4.96507 1.00000 4.96507 1.00000
+ 363 4.97367 1.00000 4.97367 1.00000
+ 364 4.99433 1.00000 4.99433 1.00000
+ 365 5.02460 1.00000 5.02460 1.00000
+ 366 5.04603 1.00000 5.04603 1.00000
+ 367 5.05046 1.00000 5.05046 1.00000
+ 368 5.05854 1.00000 5.05854 1.00000
+ 369 5.05942 1.00000 5.05942 1.00000
+ 370 5.06909 1.00000 5.06909 1.00000
+ 371 5.09484 1.00000 5.09484 1.00000
+ 372 5.20908 1.00000 5.20908 1.00000
+ 373 5.27004 1.00000 5.27004 1.00000
+ 374 5.37976 1.00000 5.37976 1.00000
+ 375 5.43695 1.00000 5.43695 1.00000
+ 376 5.49649 1.00000 5.49649 1.00000
+ 377 5.50329 1.00000 5.50329 1.00000
+ 378 5.59379 1.00000 5.59379 1.00000
+ 379 5.74708 1.00000 5.74708 1.00000
+ 380 5.82021 1.00000 5.82021 1.00000
+ 381 8.59555 0.63322 8.59555 0.63322
+ 382 8.61888 0.57757 8.61888 0.57757
+ 383 8.62557 0.56116 8.62557 0.56116
+ 384 8.77210 0.22805 8.77210 0.22805
+ 385 11.70752 0.00000 11.70752 0.00000
+ 386 11.72084 0.00000 11.72084 0.00000
+ 387 12.33900 0.00000 12.33900 0.00000
+ 388 12.36635 0.00000 12.36635 0.00000
+ 389 12.38424 0.00000 12.38424 0.00000
+ 390 12.45834 0.00000 12.45834 0.00000
+ 391 12.47931 0.00000 12.47931 0.00000
+ 392 12.52966 0.00000 12.52966 0.00000
+ 393 12.57088 0.00000 12.57088 0.00000
+ 394 12.64882 0.00000 12.64882 0.00000
+ 395 12.76792 0.00000 12.76792 0.00000
+ 396 12.86201 0.00000 12.86201 0.00000
+ 397 13.06049 0.00000 13.06049 0.00000
+ 398 13.21353 0.00000 13.21353 0.00000
+ 399 13.28875 0.00000 13.28875 0.00000
+ 400 13.39530 0.00000 13.39530 0.00000
+ 401 13.92788 0.00000 13.92788 0.00000
+ 402 13.98680 0.00000 13.98680 0.00000
+ 403 14.00280 0.00000 14.00280 0.00000
+ 404 14.02229 0.00000 14.02229 0.00000
+ 405 14.03034 0.00000 14.03034 0.00000
+ 406 14.05834 0.00000 14.05834 0.00000
+ 407 14.12888 0.00000 14.12888 0.00000
+ 408 14.51780 0.00000 14.51780 0.00000
+ 409 14.53131 0.00000 14.53131 0.00000
+ 410 14.53186 0.00000 14.53186 0.00000
+ 411 14.57968 0.00000 14.57968 0.00000
+ 412 14.63670 0.00000 14.63670 0.00000
+ 413 14.64011 0.00000 14.64011 0.00000
+ 414 14.72063 0.00000 14.72063 0.00000
+ 415 14.72830 0.00000 14.72830 0.00000
+ 416 14.93605 0.00000 14.93605 0.00000
+ 417 14.96473 0.00000 14.96473 0.00000
+ 418 14.96887 0.00000 14.96887 0.00000
+ 419 15.16805 0.00000 15.16805 0.00000
+ 420 15.19861 0.00000 15.19861 0.00000
+ 421 15.22245 0.00000 15.22245 0.00000
+ 422 15.34000 0.00000 15.34000 0.00000
+ 423 15.35699 0.00000 15.35699 0.00000
+ 424 15.38873 0.00000 15.38873 0.00000
+ 425 15.42155 0.00000 15.42155 0.00000
+ 426 15.44451 0.00000 15.44451 0.00000
+ 427 15.51013 0.00000 15.51013 0.00000
+ 428 15.52698 0.00000 15.52698 0.00000
+ 429 15.61369 0.00000 15.61369 0.00000
+ 430 15.63580 0.00000 15.63580 0.00000
+ 431 15.64807 0.00000 15.64807 0.00000
+ 432 15.68099 0.00000 15.68099 0.00000
+ 433 15.86579 0.00000 15.86579 0.00000
+ 434 16.04928 0.00000 16.04928 0.00000
+ 435 16.21590 0.00000 16.21590 0.00000
+ 436 16.26050 0.00000 16.26050 0.00000
+ 437 16.29777 0.00000 16.29777 0.00000
+ 438 16.30291 0.00000 16.30291 0.00000
+ 439 16.37632 0.00000 16.37632 0.00000
+ 440 16.43845 0.00000 16.43845 0.00000
+ 441 16.48204 0.00000 16.48204 0.00000
+ 442 16.52636 0.00000 16.52636 0.00000
+ 443 16.62756 0.00000 16.62756 0.00000
+ 444 16.67920 0.00000 16.67920 0.00000
+ 445 16.75929 0.00000 16.75929 0.00000
+ 446 16.82188 0.00000 16.82188 0.00000
+ 447 16.88891 0.00000 16.88891 0.00000
+ 448 16.91576 0.00000 16.91576 0.00000
+ 449 16.94048 0.00000 16.94048 0.00000
+ 450 16.98825 0.00000 16.98825 0.00000
+ 451 16.99009 0.00000 16.99009 0.00000
+ 452 17.00469 0.00000 17.00469 0.00000
+ 453 17.01344 0.00000 17.01344 0.00000
+ 454 17.03121 0.00000 17.03121 0.00000
+ 455 17.07091 0.00000 17.07091 0.00000
+ 456 17.08419 0.00000 17.08419 0.00000
+ 457 17.12963 0.00000 17.12963 0.00000
+ 458 17.26776 0.00000 17.26776 0.00000
+ 459 17.37929 0.00000 17.37929 0.00000
+ 460 17.39769 0.00000 17.39769 0.00000
+ 461 17.48999 0.00000 17.48999 0.00000
+ 462 17.58676 0.00000 17.58676 0.00000
+ 463 17.67456 0.00000 17.67456 0.00000
+
+Fermi level: 8.65016
+
+Gap: 0.147 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01262 0.06128 0.08188
+ 1 Mg -0.03178 -0.00537 0.01754
+ 2 Mg -0.04595 -0.06692 -0.06348
+ 3 Mg -0.00237 -0.00040 0.00131
+ 4 Mg 0.02474 0.09577 -0.03906
+ 5 Mg 0.04352 0.09522 -0.01844
+ 6 Mg 0.00512 -0.05868 -0.06727
+ 7 Mg 0.05525 0.00934 -0.03050
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.03726 -0.06861 -0.09285
+ 10 Mg 0.06117 -0.07752 -0.03936
+ 11 Mg 0.00553 0.25012 -0.84006
+ 12 Mg 0.75967 0.12841 -0.41938
+ 13 Mg 0.00000 0.00000 -0.00000
+ 14 Mg -0.03805 0.09196 -0.04076
+ 15 Mg 0.27370 0.84899 -0.20518
+ 16 Mg 0.07812 0.08811 0.02916
+ 17 Mg -0.04339 -0.06688 -0.04049
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.04339 0.06688 0.04049
+ 20 Mg -0.26375 -0.59201 -0.65903
+ 21 Mg 0.52202 -0.71449 -0.23409
+ 22 Mg 0.06899 -0.07992 -0.01269
+ 23 Mg -0.76181 0.12041 -0.41645
+ 24 Mg 0.76181 -0.12041 0.41645
+ 25 Mg -0.06899 0.07992 0.01269
+ 26 Mg -0.52202 0.71449 0.23409
+ 27 Mg 0.26375 0.59201 0.65903
+ 28 Mg -0.05525 -0.00934 0.03050
+ 29 Mg -0.00512 0.05868 0.06727
+ 30 Mg 0.00000 -0.00000 0.00000
+ 31 Mg -0.07812 -0.08811 -0.02916
+ 32 Mg -0.27370 -0.84899 0.20518
+ 33 Mg 0.03805 -0.09196 0.04076
+ 34 Mg -0.75967 -0.12841 0.41938
+ 35 Mg -0.00553 -0.25012 0.84006
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg -0.06117 0.07752 0.03936
+ 38 Mg -0.03726 0.06861 0.09285
+ 39 Mg 0.03178 0.00537 -0.01754
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.04352 -0.09522 0.01844
+ 42 Mg -0.02474 -0.09577 0.03906
+ 43 Mg 0.00237 0.00040 -0.00131
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.04595 0.06692 0.06348
+ 46 Mg -0.01262 -0.06128 -0.08188
+ 47 O 0.00000 0.00000 0.00000
+ 48 O 0.12615 -0.10510 -0.06012
+ 49 O 0.07261 0.18438 -0.06526
+ 50 O 2.19680 1.43973 0.40411
+ 51 O 0.24843 -0.09054 -0.04405
+ 52 O -0.07261 -0.18438 0.06526
+ 53 O 0.01450 -0.03214 -0.02655
+ 54 O -0.12615 0.10510 0.06012
+ 55 O -0.02120 0.01661 0.01202
+ 56 O 0.02108 0.03816 0.00690
+ 57 O -0.24843 0.09054 0.04405
+ 58 O 0.13244 0.03748 -0.08260
+ 59 O -2.19680 -1.43973 -0.40411
+ 60 O -0.13353 0.01018 -0.07973
+ 61 O 0.14412 0.00927 -0.07008
+ 62 O -0.00447 -0.23139 -0.07894
+ 63 O -0.03345 -0.12374 -0.14644
+ 64 O -0.01634 -0.02296 0.00871
+ 65 O 0.08622 0.14099 -0.05711
+ 66 O -0.00425 0.00806 -0.00523
+ 67 O 0.07317 0.13045 0.12451
+ 68 O -1.10697 2.00808 -1.39034
+ 69 O -0.13610 0.02389 -0.06308
+ 70 O 0.00184 -0.03244 0.15243
+ 71 O 1.12880 -0.87760 -2.24002
+ 72 O -0.10692 -0.04159 -0.20642
+ 73 O -0.00976 -0.04855 0.14361
+ 74 O 0.13709 -0.14893 -0.05050
+ 75 O -0.07317 -0.13045 -0.12451
+ 76 O 0.00425 -0.00806 0.00523
+ 77 O 0.01634 0.02296 -0.00871
+ 78 O 0.03345 0.12374 0.14644
+ 79 O 0.00447 0.23139 0.07894
+ 80 O 0.13774 0.15582 -0.16914
+ 81 O 0.00976 0.04855 -0.14361
+ 82 O 0.10692 0.04159 0.20642
+ 83 O -0.00184 0.03244 -0.15243
+ 84 O 0.13610 -0.02389 0.06308
+ 85 O 1.10697 -2.00808 1.39034
+ 86 O -0.02108 -0.03816 -0.00690
+ 87 O 0.02120 -0.01661 -0.01202
+ 88 O -0.13709 0.14893 0.05050
+ 89 O -0.01450 0.03214 0.02655
+ 90 O -0.14412 -0.00927 0.07008
+ 91 O 0.13353 -0.01018 0.07973
+ 92 O -0.13774 -0.15582 0.16914
+ 93 O -0.13244 -0.03748 0.08260
+ 94 O -0.08622 -0.14099 0.05711
+ 95 O -1.12880 0.87760 2.24002
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg O OMg
+ MgO MgOMg OMg
+ OOMO O OMO
+ OMgMg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296380 0.151988 7.836607 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.581621 -2.179479 7.118149 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.161531 5.221756 7.821747 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437708 2.905133 7.116341 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.861204 0.155753 7.823612 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.713716 0.591220 6.403318 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.579040 -2.184505 7.108401 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.005378 -1.742196 5.689990 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.006585 5.220216 7.812896 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.571957 5.656792 6.399690 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.719228 2.929844 7.033777 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.784753 3.353564 5.651771 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.430766 0.595382 6.396864 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.886037 1.099629 4.961209 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.705383 1.465058 3.562022 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.150668 -1.749820 5.688728 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.005507 -0.864838 2.850711 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.552397 5.607472 6.340399 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.051005 6.031182 4.958587 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.571023 6.527658 3.557390 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.222055 3.352899 5.652085 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.784605 4.200559 2.887354 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 6.008474 1.025800 4.982049 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.386446 1.522275 3.580852 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.885054 1.945986 2.199040 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.150798 -0.872462 2.849449 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.577136 -0.430154 1.431037 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.142834 6.088400 4.977417 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.551414 6.453828 3.578230 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.006684 6.958076 2.142575 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.222204 4.199894 2.887668 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.718222 4.623614 1.505662 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.009407 1.896666 2.139749 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.430866 2.333242 0.726543 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.737797 -0.435179 1.421289 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.151167 6.962238 2.136121 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.576247 7.397705 0.715826 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.875159 4.648325 1.423098 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.598981 2.331702 0.717691 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.733831 7.401470 0.702831 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.309713 -0.156625 4.620983 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305367 7.717303 3.908410 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.632458 5.066880 4.662022 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.181798 2.605045 3.909602 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.867916 -0.163845 4.631028 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.876250 0.286805 3.199751 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.872262 7.710083 3.918456 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.872810 8.136394 2.491883 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.298649 8.574520 1.068211 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.744347 4.948413 4.629837 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.029279 5.379414 3.194407 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.195008 2.486577 3.877417 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.720442 3.050399 2.482075 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.170800 3.486168 1.059654 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718214 0.265910 3.193829 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.864636 0.713453 1.765157 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.873333 1.159550 0.356617 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.726058 8.149279 2.484047 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.859940 8.571418 1.066735 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.724337 6.404285 8.197334 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.760733 5.553291 3.078350 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.732811 5.814272 1.772585 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015736 6.243861 0.371927 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.677847 2.972178 2.291450 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.011446 3.481923 1.045383 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.577392 1.300911 8.198253 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.310356 0.711442 1.772350 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.713113 1.149172 0.342104 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.297391 -1.017961 7.472703 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.435882 6.393907 8.182822 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.302086 6.840004 6.774282 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.719237 7.287547 5.345610 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.451391 5.826653 1.761517 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.860058 6.252547 0.341185 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.448897 4.071535 7.494055 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.578285 1.309597 8.167512 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.170261 1.739186 6.766853 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.676718 2.000167 5.461089 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.861198 -1.021063 7.471228 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.435359 -0.582937 6.047555 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.872906 6.842015 6.767088 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.438799 7.266653 5.339688 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.733350 4.067290 7.479784 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.282991 4.503059 6.057364 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.013940 1.726805 6.777922 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.591828 2.174044 5.345032 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.711392 -0.595822 6.055392 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.759603 4.581279 6.247988 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:07:02 103.618044 -1.52 -0.0000
+iter: 2 16:07:07 104.014179 -2.65 -2.28 -0.0000
+iter: 3 16:07:12 104.503773 -2.85 -2.36 -0.0000
+iter: 4 16:07:17 104.698561 -2.57 -2.55 +0.0000
+iter: 5 16:07:22 104.715933c -3.44 -2.84 -0.0000
+iter: 6 16:07:27 104.705957c -4.18 -2.96 +0.0000
+iter: 7 16:07:33 104.723572c -4.08 -3.07 -0.0000
+iter: 8 16:07:38 104.723119c -4.71 -3.26 +0.0000
+iter: 9 16:07:43 104.725269c -5.02 -3.50 -0.0000
+iter: 10 16:07:48 104.725273c -5.52 -3.69 +0.0000
+iter: 11 16:07:53 104.725432c -5.59 -3.71 -0.0000
+iter: 12 16:07:58 104.725524c -6.02 -4.08c +0.0000
+iter: 13 16:08:03 104.725538c -6.97 -4.27c -0.0000
+iter: 14 16:08:08 104.725493c -6.19 -4.32c +0.0000
+iter: 15 16:08:14 104.725528c -6.85 -4.37c -0.0000
+iter: 16 16:08:19 104.725527c -7.68c -4.52c +0.0000
+
+Converged after 16 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.042259
+Potential: +1888.025361
+External: +0.000000
+XC: -529.971905
+Entropy (-ST): -0.380541
+Local: +10.904600
+SIC: +0.000000
+--------------------------
+Free energy: +104.535257
+Extrapolated: +104.725527
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.15781 1.00000 -67.15781 1.00000
+ 1 -67.15767 1.00000 -67.15767 1.00000
+ 2 -67.15230 1.00000 -67.15230 1.00000
+ 3 -67.15213 1.00000 -67.15213 1.00000
+ 4 -67.15053 1.00000 -67.15053 1.00000
+ 5 -67.15052 1.00000 -67.15052 1.00000
+ 6 -67.13235 1.00000 -67.13235 1.00000
+ 7 -67.13124 1.00000 -67.13124 1.00000
+ 8 -67.12977 1.00000 -67.12977 1.00000
+ 9 -67.12965 1.00000 -67.12965 1.00000
+ 10 -67.11915 1.00000 -67.11915 1.00000
+ 11 -67.11885 1.00000 -67.11885 1.00000
+ 12 -67.04921 1.00000 -67.04921 1.00000
+ 13 -67.02136 1.00000 -67.02136 1.00000
+ 14 -67.01219 1.00000 -67.01219 1.00000
+ 15 -67.01146 1.00000 -67.01146 1.00000
+ 16 -67.01081 1.00000 -67.01081 1.00000
+ 17 -67.00952 1.00000 -67.00952 1.00000
+ 18 -67.00917 1.00000 -67.00917 1.00000
+ 19 -67.00909 1.00000 -67.00909 1.00000
+ 20 -67.00260 1.00000 -67.00260 1.00000
+ 21 -67.00185 1.00000 -67.00185 1.00000
+ 22 -67.00125 1.00000 -67.00125 1.00000
+ 23 -67.00116 1.00000 -67.00116 1.00000
+ 24 -66.99627 1.00000 -66.99627 1.00000
+ 25 -66.99624 1.00000 -66.99624 1.00000
+ 26 -66.99585 1.00000 -66.99585 1.00000
+ 27 -66.99522 1.00000 -66.99522 1.00000
+ 28 -66.98514 1.00000 -66.98514 1.00000
+ 29 -66.98510 1.00000 -66.98510 1.00000
+ 30 -66.98498 1.00000 -66.98498 1.00000
+ 31 -66.98431 1.00000 -66.98431 1.00000
+ 32 -66.96689 1.00000 -66.96689 1.00000
+ 33 -66.96605 1.00000 -66.96605 1.00000
+ 34 -66.96050 1.00000 -66.96050 1.00000
+ 35 -66.96008 1.00000 -66.96008 1.00000
+ 36 -66.88677 1.00000 -66.88677 1.00000
+ 37 -66.88589 1.00000 -66.88589 1.00000
+ 38 -66.88530 1.00000 -66.88530 1.00000
+ 39 -66.83465 1.00000 -66.83465 1.00000
+ 40 -66.83393 1.00000 -66.83393 1.00000
+ 41 -66.58047 1.00000 -66.58047 1.00000
+ 42 -66.58034 1.00000 -66.58034 1.00000
+ 43 -66.58002 1.00000 -66.58002 1.00000
+ 44 -66.57932 1.00000 -66.57932 1.00000
+ 45 -66.56802 1.00000 -66.56802 1.00000
+ 46 -66.56768 1.00000 -66.56768 1.00000
+ 47 -33.93437 1.00000 -33.93437 1.00000
+ 48 -33.92613 1.00000 -33.92613 1.00000
+ 49 -33.91411 1.00000 -33.91411 1.00000
+ 50 -33.90937 1.00000 -33.90937 1.00000
+ 51 -33.90798 1.00000 -33.90798 1.00000
+ 52 -33.90638 1.00000 -33.90638 1.00000
+ 53 -33.90563 1.00000 -33.90563 1.00000
+ 54 -33.89949 1.00000 -33.89949 1.00000
+ 55 -33.89392 1.00000 -33.89392 1.00000
+ 56 -33.89345 1.00000 -33.89345 1.00000
+ 57 -33.89315 1.00000 -33.89315 1.00000
+ 58 -33.89237 1.00000 -33.89237 1.00000
+ 59 -33.89038 1.00000 -33.89038 1.00000
+ 60 -33.88028 1.00000 -33.88028 1.00000
+ 61 -33.87693 1.00000 -33.87693 1.00000
+ 62 -33.87522 1.00000 -33.87522 1.00000
+ 63 -33.87500 1.00000 -33.87500 1.00000
+ 64 -33.87481 1.00000 -33.87481 1.00000
+ 65 -33.87360 1.00000 -33.87360 1.00000
+ 66 -33.87230 1.00000 -33.87230 1.00000
+ 67 -33.86867 1.00000 -33.86867 1.00000
+ 68 -33.86832 1.00000 -33.86832 1.00000
+ 69 -33.86527 1.00000 -33.86527 1.00000
+ 70 -33.86401 1.00000 -33.86401 1.00000
+ 71 -33.85963 1.00000 -33.85963 1.00000
+ 72 -33.85708 1.00000 -33.85708 1.00000
+ 73 -33.85501 1.00000 -33.85501 1.00000
+ 74 -33.85145 1.00000 -33.85145 1.00000
+ 75 -33.85035 1.00000 -33.85035 1.00000
+ 76 -33.84907 1.00000 -33.84907 1.00000
+ 77 -33.84671 1.00000 -33.84671 1.00000
+ 78 -33.84331 1.00000 -33.84331 1.00000
+ 79 -33.84125 1.00000 -33.84125 1.00000
+ 80 -33.83916 1.00000 -33.83916 1.00000
+ 81 -33.83217 1.00000 -33.83217 1.00000
+ 82 -33.82648 1.00000 -33.82648 1.00000
+ 83 -33.79979 1.00000 -33.79979 1.00000
+ 84 -33.78579 1.00000 -33.78579 1.00000
+ 85 -33.78212 1.00000 -33.78212 1.00000
+ 86 -33.78015 1.00000 -33.78015 1.00000
+ 87 -33.77265 1.00000 -33.77265 1.00000
+ 88 -33.76848 1.00000 -33.76848 1.00000
+ 89 -33.76748 1.00000 -33.76748 1.00000
+ 90 -33.76593 1.00000 -33.76593 1.00000
+ 91 -33.76204 1.00000 -33.76204 1.00000
+ 92 -33.76007 1.00000 -33.76007 1.00000
+ 93 -33.75878 1.00000 -33.75878 1.00000
+ 94 -33.75870 1.00000 -33.75870 1.00000
+ 95 -33.75623 1.00000 -33.75623 1.00000
+ 96 -33.75588 1.00000 -33.75588 1.00000
+ 97 -33.75555 1.00000 -33.75555 1.00000
+ 98 -33.75327 1.00000 -33.75327 1.00000
+ 99 -33.75268 1.00000 -33.75268 1.00000
+ 100 -33.75042 1.00000 -33.75042 1.00000
+ 101 -33.74932 1.00000 -33.74932 1.00000
+ 102 -33.74880 1.00000 -33.74880 1.00000
+ 103 -33.74735 1.00000 -33.74735 1.00000
+ 104 -33.74507 1.00000 -33.74507 1.00000
+ 105 -33.74496 1.00000 -33.74496 1.00000
+ 106 -33.74475 1.00000 -33.74475 1.00000
+ 107 -33.74468 1.00000 -33.74468 1.00000
+ 108 -33.74378 1.00000 -33.74378 1.00000
+ 109 -33.74354 1.00000 -33.74354 1.00000
+ 110 -33.74285 1.00000 -33.74285 1.00000
+ 111 -33.74122 1.00000 -33.74122 1.00000
+ 112 -33.73962 1.00000 -33.73962 1.00000
+ 113 -33.73875 1.00000 -33.73875 1.00000
+ 114 -33.73842 1.00000 -33.73842 1.00000
+ 115 -33.73763 1.00000 -33.73763 1.00000
+ 116 -33.73734 1.00000 -33.73734 1.00000
+ 117 -33.73607 1.00000 -33.73607 1.00000
+ 118 -33.73138 1.00000 -33.73138 1.00000
+ 119 -33.73030 1.00000 -33.73030 1.00000
+ 120 -33.72976 1.00000 -33.72976 1.00000
+ 121 -33.72907 1.00000 -33.72907 1.00000
+ 122 -33.72860 1.00000 -33.72860 1.00000
+ 123 -33.72781 1.00000 -33.72781 1.00000
+ 124 -33.72536 1.00000 -33.72536 1.00000
+ 125 -33.72424 1.00000 -33.72424 1.00000
+ 126 -33.72369 1.00000 -33.72369 1.00000
+ 127 -33.72306 1.00000 -33.72306 1.00000
+ 128 -33.72256 1.00000 -33.72256 1.00000
+ 129 -33.72182 1.00000 -33.72182 1.00000
+ 130 -33.72177 1.00000 -33.72177 1.00000
+ 131 -33.72125 1.00000 -33.72125 1.00000
+ 132 -33.72115 1.00000 -33.72115 1.00000
+ 133 -33.71724 1.00000 -33.71724 1.00000
+ 134 -33.71624 1.00000 -33.71624 1.00000
+ 135 -33.71530 1.00000 -33.71530 1.00000
+ 136 -33.71490 1.00000 -33.71490 1.00000
+ 137 -33.71329 1.00000 -33.71329 1.00000
+ 138 -33.71293 1.00000 -33.71293 1.00000
+ 139 -33.71057 1.00000 -33.71057 1.00000
+ 140 -33.70690 1.00000 -33.70690 1.00000
+ 141 -33.70685 1.00000 -33.70685 1.00000
+ 142 -33.70299 1.00000 -33.70299 1.00000
+ 143 -33.70279 1.00000 -33.70279 1.00000
+ 144 -33.70251 1.00000 -33.70251 1.00000
+ 145 -33.69671 1.00000 -33.69671 1.00000
+ 146 -33.69376 1.00000 -33.69376 1.00000
+ 147 -33.69197 1.00000 -33.69197 1.00000
+ 148 -33.69040 1.00000 -33.69040 1.00000
+ 149 -33.68816 1.00000 -33.68816 1.00000
+ 150 -33.68733 1.00000 -33.68733 1.00000
+ 151 -33.68473 1.00000 -33.68473 1.00000
+ 152 -33.68404 1.00000 -33.68404 1.00000
+ 153 -33.68104 1.00000 -33.68104 1.00000
+ 154 -33.67703 1.00000 -33.67703 1.00000
+ 155 -33.62216 1.00000 -33.62216 1.00000
+ 156 -33.61907 1.00000 -33.61907 1.00000
+ 157 -33.61773 1.00000 -33.61773 1.00000
+ 158 -33.61767 1.00000 -33.61767 1.00000
+ 159 -33.61758 1.00000 -33.61758 1.00000
+ 160 -33.61459 1.00000 -33.61459 1.00000
+ 161 -33.61435 1.00000 -33.61435 1.00000
+ 162 -33.61045 1.00000 -33.61045 1.00000
+ 163 -33.61030 1.00000 -33.61030 1.00000
+ 164 -33.56778 1.00000 -33.56778 1.00000
+ 165 -33.56768 1.00000 -33.56768 1.00000
+ 166 -33.56588 1.00000 -33.56588 1.00000
+ 167 -33.56585 1.00000 -33.56585 1.00000
+ 168 -33.56501 1.00000 -33.56501 1.00000
+ 169 -33.56441 1.00000 -33.56441 1.00000
+ 170 -33.32041 1.00000 -33.32041 1.00000
+ 171 -33.31970 1.00000 -33.31970 1.00000
+ 172 -33.31936 1.00000 -33.31936 1.00000
+ 173 -33.31936 1.00000 -33.31936 1.00000
+ 174 -33.31917 1.00000 -33.31917 1.00000
+ 175 -33.31908 1.00000 -33.31908 1.00000
+ 176 -33.31885 1.00000 -33.31885 1.00000
+ 177 -33.31848 1.00000 -33.31848 1.00000
+ 178 -33.31329 1.00000 -33.31329 1.00000
+ 179 -33.31276 1.00000 -33.31276 1.00000
+ 180 -33.31197 1.00000 -33.31197 1.00000
+ 181 -33.31150 1.00000 -33.31150 1.00000
+ 182 -33.30881 1.00000 -33.30881 1.00000
+ 183 -33.30737 1.00000 -33.30737 1.00000
+ 184 -33.30719 1.00000 -33.30719 1.00000
+ 185 -33.30702 1.00000 -33.30702 1.00000
+ 186 -33.29986 1.00000 -33.29986 1.00000
+ 187 -33.29938 1.00000 -33.29938 1.00000
+ 188 -14.50781 1.00000 -14.50781 1.00000
+ 189 -14.02742 1.00000 -14.02742 1.00000
+ 190 -14.02027 1.00000 -14.02027 1.00000
+ 191 -13.97027 1.00000 -13.97027 1.00000
+ 192 -13.94226 1.00000 -13.94226 1.00000
+ 193 -13.92521 1.00000 -13.92521 1.00000
+ 194 -13.92336 1.00000 -13.92336 1.00000
+ 195 -13.90658 1.00000 -13.90658 1.00000
+ 196 -13.88728 1.00000 -13.88728 1.00000
+ 197 -13.85875 1.00000 -13.85875 1.00000
+ 198 -13.80866 1.00000 -13.80866 1.00000
+ 199 -13.75470 1.00000 -13.75470 1.00000
+ 200 -13.74109 1.00000 -13.74109 1.00000
+ 201 -13.66148 1.00000 -13.66148 1.00000
+ 202 -13.65030 1.00000 -13.65030 1.00000
+ 203 -13.62800 1.00000 -13.62800 1.00000
+ 204 -13.61120 1.00000 -13.61120 1.00000
+ 205 -13.59040 1.00000 -13.59040 1.00000
+ 206 -13.55425 1.00000 -13.55425 1.00000
+ 207 -13.50148 1.00000 -13.50148 1.00000
+ 208 -13.48368 1.00000 -13.48368 1.00000
+ 209 -13.46454 1.00000 -13.46454 1.00000
+ 210 -13.43854 1.00000 -13.43854 1.00000
+ 211 -13.42269 1.00000 -13.42269 1.00000
+ 212 -13.41135 1.00000 -13.41135 1.00000
+ 213 -13.40850 1.00000 -13.40850 1.00000
+ 214 -13.38353 1.00000 -13.38353 1.00000
+ 215 -13.37494 1.00000 -13.37494 1.00000
+ 216 -13.35902 1.00000 -13.35902 1.00000
+ 217 -13.34883 1.00000 -13.34883 1.00000
+ 218 -13.34286 1.00000 -13.34286 1.00000
+ 219 -13.33716 1.00000 -13.33716 1.00000
+ 220 -13.33303 1.00000 -13.33303 1.00000
+ 221 -13.32976 1.00000 -13.32976 1.00000
+ 222 -13.32883 1.00000 -13.32883 1.00000
+ 223 -13.30002 1.00000 -13.30002 1.00000
+ 224 -13.29659 1.00000 -13.29659 1.00000
+ 225 -13.29487 1.00000 -13.29487 1.00000
+ 226 -13.29014 1.00000 -13.29014 1.00000
+ 227 -13.25633 1.00000 -13.25633 1.00000
+ 228 -13.25414 1.00000 -13.25414 1.00000
+ 229 -13.25391 1.00000 -13.25391 1.00000
+ 230 -13.24437 1.00000 -13.24437 1.00000
+ 231 -13.21839 1.00000 -13.21839 1.00000
+ 232 -13.21425 1.00000 -13.21425 1.00000
+ 233 -13.20287 1.00000 -13.20287 1.00000
+ 234 -13.20163 1.00000 -13.20163 1.00000
+ 235 -13.19385 1.00000 -13.19385 1.00000
+ 236 -11.77499 1.00000 -11.77499 1.00000
+ 237 0.28767 1.00000 0.28767 1.00000
+ 238 0.28804 1.00000 0.28804 1.00000
+ 239 0.28898 1.00000 0.28898 1.00000
+ 240 0.49133 1.00000 0.49133 1.00000
+ 241 0.74435 1.00000 0.74435 1.00000
+ 242 0.74461 1.00000 0.74461 1.00000
+ 243 0.74814 1.00000 0.74814 1.00000
+ 244 1.17845 1.00000 1.17845 1.00000
+ 245 1.17944 1.00000 1.17944 1.00000
+ 246 1.20687 1.00000 1.20687 1.00000
+ 247 1.21134 1.00000 1.21134 1.00000
+ 248 1.27837 1.00000 1.27837 1.00000
+ 249 1.30205 1.00000 1.30205 1.00000
+ 250 1.40138 1.00000 1.40138 1.00000
+ 251 1.41643 1.00000 1.41643 1.00000
+ 252 1.41914 1.00000 1.41914 1.00000
+ 253 1.42297 1.00000 1.42297 1.00000
+ 254 1.45343 1.00000 1.45343 1.00000
+ 255 1.45534 1.00000 1.45534 1.00000
+ 256 1.48076 1.00000 1.48076 1.00000
+ 257 1.49129 1.00000 1.49129 1.00000
+ 258 1.51103 1.00000 1.51103 1.00000
+ 259 1.51673 1.00000 1.51673 1.00000
+ 260 1.52187 1.00000 1.52187 1.00000
+ 261 1.53096 1.00000 1.53096 1.00000
+ 262 1.53157 1.00000 1.53157 1.00000
+ 263 1.53717 1.00000 1.53717 1.00000
+ 264 1.58204 1.00000 1.58204 1.00000
+ 265 1.64762 1.00000 1.64762 1.00000
+ 266 1.67742 1.00000 1.67742 1.00000
+ 267 1.69165 1.00000 1.69165 1.00000
+ 268 1.73475 1.00000 1.73475 1.00000
+ 269 1.74274 1.00000 1.74274 1.00000
+ 270 1.79517 1.00000 1.79517 1.00000
+ 271 2.00744 1.00000 2.00744 1.00000
+ 272 2.00902 1.00000 2.00902 1.00000
+ 273 2.02352 1.00000 2.02352 1.00000
+ 274 2.09194 1.00000 2.09194 1.00000
+ 275 2.09715 1.00000 2.09715 1.00000
+ 276 2.12733 1.00000 2.12733 1.00000
+ 277 2.28699 1.00000 2.28699 1.00000
+ 278 2.32372 1.00000 2.32372 1.00000
+ 279 2.35016 1.00000 2.35016 1.00000
+ 280 2.38085 1.00000 2.38085 1.00000
+ 281 2.38388 1.00000 2.38388 1.00000
+ 282 2.39865 1.00000 2.39865 1.00000
+ 283 2.39870 1.00000 2.39870 1.00000
+ 284 2.43274 1.00000 2.43274 1.00000
+ 285 2.54198 1.00000 2.54198 1.00000
+ 286 2.54765 1.00000 2.54765 1.00000
+ 287 2.63124 1.00000 2.63124 1.00000
+ 288 2.63850 1.00000 2.63850 1.00000
+ 289 2.65100 1.00000 2.65100 1.00000
+ 290 2.65432 1.00000 2.65432 1.00000
+ 291 2.65521 1.00000 2.65521 1.00000
+ 292 2.75682 1.00000 2.75682 1.00000
+ 293 2.84130 1.00000 2.84130 1.00000
+ 294 2.87767 1.00000 2.87767 1.00000
+ 295 2.89555 1.00000 2.89555 1.00000
+ 296 2.92826 1.00000 2.92826 1.00000
+ 297 2.99062 1.00000 2.99062 1.00000
+ 298 3.10785 1.00000 3.10785 1.00000
+ 299 3.19209 1.00000 3.19209 1.00000
+ 300 3.22213 1.00000 3.22213 1.00000
+ 301 3.30702 1.00000 3.30702 1.00000
+ 302 3.33312 1.00000 3.33312 1.00000
+ 303 3.37648 1.00000 3.37648 1.00000
+ 304 3.47352 1.00000 3.47352 1.00000
+ 305 3.51834 1.00000 3.51834 1.00000
+ 306 3.53185 1.00000 3.53185 1.00000
+ 307 3.61497 1.00000 3.61497 1.00000
+ 308 3.81559 1.00000 3.81559 1.00000
+ 309 3.87192 1.00000 3.87192 1.00000
+ 310 3.95255 1.00000 3.95255 1.00000
+ 311 3.99251 1.00000 3.99251 1.00000
+ 312 3.99566 1.00000 3.99566 1.00000
+ 313 4.01626 1.00000 4.01626 1.00000
+ 314 4.05531 1.00000 4.05531 1.00000
+ 315 4.08624 1.00000 4.08624 1.00000
+ 316 4.09262 1.00000 4.09262 1.00000
+ 317 4.09842 1.00000 4.09842 1.00000
+ 318 4.12866 1.00000 4.12866 1.00000
+ 319 4.15851 1.00000 4.15851 1.00000
+ 320 4.16405 1.00000 4.16405 1.00000
+ 321 4.18995 1.00000 4.18995 1.00000
+ 322 4.19033 1.00000 4.19033 1.00000
+ 323 4.19415 1.00000 4.19415 1.00000
+ 324 4.20715 1.00000 4.20715 1.00000
+ 325 4.20790 1.00000 4.20790 1.00000
+ 326 4.20977 1.00000 4.20977 1.00000
+ 327 4.22181 1.00000 4.22181 1.00000
+ 328 4.25089 1.00000 4.25089 1.00000
+ 329 4.25655 1.00000 4.25655 1.00000
+ 330 4.26042 1.00000 4.26042 1.00000
+ 331 4.26639 1.00000 4.26639 1.00000
+ 332 4.26856 1.00000 4.26856 1.00000
+ 333 4.29509 1.00000 4.29509 1.00000
+ 334 4.29808 1.00000 4.29808 1.00000
+ 335 4.32468 1.00000 4.32468 1.00000
+ 336 4.32962 1.00000 4.32962 1.00000
+ 337 4.33754 1.00000 4.33754 1.00000
+ 338 4.36935 1.00000 4.36935 1.00000
+ 339 4.40580 1.00000 4.40580 1.00000
+ 340 4.41896 1.00000 4.41896 1.00000
+ 341 4.42007 1.00000 4.42007 1.00000
+ 342 4.49220 1.00000 4.49220 1.00000
+ 343 4.49569 1.00000 4.49569 1.00000
+ 344 4.54449 1.00000 4.54449 1.00000
+ 345 4.54849 1.00000 4.54849 1.00000
+ 346 4.56449 1.00000 4.56449 1.00000
+ 347 4.57077 1.00000 4.57077 1.00000
+ 348 4.61077 1.00000 4.61077 1.00000
+ 349 4.62151 1.00000 4.62151 1.00000
+ 350 4.62189 1.00000 4.62189 1.00000
+ 351 4.63319 1.00000 4.63319 1.00000
+ 352 4.64835 1.00000 4.64835 1.00000
+ 353 4.66600 1.00000 4.66600 1.00000
+ 354 4.68351 1.00000 4.68351 1.00000
+ 355 4.69345 1.00000 4.69345 1.00000
+ 356 4.70140 1.00000 4.70140 1.00000
+ 357 4.74371 1.00000 4.74371 1.00000
+ 358 4.75014 1.00000 4.75014 1.00000
+ 359 4.76761 1.00000 4.76761 1.00000
+ 360 4.82956 1.00000 4.82956 1.00000
+ 361 4.83631 1.00000 4.83631 1.00000
+ 362 4.83839 1.00000 4.83839 1.00000
+ 363 4.84126 1.00000 4.84126 1.00000
+ 364 4.85050 1.00000 4.85050 1.00000
+ 365 4.86103 1.00000 4.86103 1.00000
+ 366 4.86955 1.00000 4.86955 1.00000
+ 367 4.88909 1.00000 4.88909 1.00000
+ 368 4.97562 1.00000 4.97562 1.00000
+ 369 5.03979 1.00000 5.03979 1.00000
+ 370 5.04654 1.00000 5.04654 1.00000
+ 371 5.05358 1.00000 5.05358 1.00000
+ 372 5.13932 1.00000 5.13932 1.00000
+ 373 5.15472 1.00000 5.15472 1.00000
+ 374 5.18151 1.00000 5.18151 1.00000
+ 375 5.18256 1.00000 5.18256 1.00000
+ 376 5.24874 1.00000 5.24874 1.00000
+ 377 5.27919 1.00000 5.27919 1.00000
+ 378 5.27985 1.00000 5.27985 1.00000
+ 379 5.33949 1.00000 5.33949 1.00000
+ 380 5.35086 1.00000 5.35086 1.00000
+ 381 7.49403 0.70996 7.49403 0.70996
+ 382 7.51915 0.65567 7.51915 0.65567
+ 383 7.52846 0.63436 7.52846 0.63436
+ 384 8.81120 0.00000 8.81120 0.00000
+ 385 11.78609 0.00000 11.78609 0.00000
+ 386 11.80931 0.00000 11.80931 0.00000
+ 387 12.34744 0.00000 12.34744 0.00000
+ 388 12.55137 0.00000 12.55137 0.00000
+ 389 12.55238 0.00000 12.55238 0.00000
+ 390 12.55762 0.00000 12.55762 0.00000
+ 391 12.65648 0.00000 12.65648 0.00000
+ 392 12.66133 0.00000 12.66133 0.00000
+ 393 12.67657 0.00000 12.67657 0.00000
+ 394 12.68517 0.00000 12.68517 0.00000
+ 395 12.72172 0.00000 12.72172 0.00000
+ 396 12.80790 0.00000 12.80790 0.00000
+ 397 13.13280 0.00000 13.13280 0.00000
+ 398 13.18889 0.00000 13.18889 0.00000
+ 399 13.32320 0.00000 13.32320 0.00000
+ 400 13.34567 0.00000 13.34567 0.00000
+ 401 13.97482 0.00000 13.97482 0.00000
+ 402 13.99567 0.00000 13.99567 0.00000
+ 403 14.00386 0.00000 14.00386 0.00000
+ 404 14.07383 0.00000 14.07383 0.00000
+ 405 14.10144 0.00000 14.10144 0.00000
+ 406 14.18063 0.00000 14.18063 0.00000
+ 407 14.23160 0.00000 14.23160 0.00000
+ 408 14.51407 0.00000 14.51407 0.00000
+ 409 14.63322 0.00000 14.63322 0.00000
+ 410 14.64043 0.00000 14.64043 0.00000
+ 411 14.64234 0.00000 14.64234 0.00000
+ 412 14.65002 0.00000 14.65002 0.00000
+ 413 14.67382 0.00000 14.67382 0.00000
+ 414 14.68348 0.00000 14.68348 0.00000
+ 415 14.74412 0.00000 14.74412 0.00000
+ 416 14.98023 0.00000 14.98023 0.00000
+ 417 15.08924 0.00000 15.08924 0.00000
+ 418 15.13429 0.00000 15.13429 0.00000
+ 419 15.15071 0.00000 15.15071 0.00000
+ 420 15.16437 0.00000 15.16437 0.00000
+ 421 15.26209 0.00000 15.26209 0.00000
+ 422 15.29598 0.00000 15.29598 0.00000
+ 423 15.45809 0.00000 15.45809 0.00000
+ 424 15.46911 0.00000 15.46911 0.00000
+ 425 15.59083 0.00000 15.59083 0.00000
+ 426 15.61637 0.00000 15.61637 0.00000
+ 427 15.62965 0.00000 15.62965 0.00000
+ 428 15.65834 0.00000 15.65834 0.00000
+ 429 15.68599 0.00000 15.68599 0.00000
+ 430 15.71258 0.00000 15.71258 0.00000
+ 431 15.75804 0.00000 15.75804 0.00000
+ 432 15.79059 0.00000 15.79059 0.00000
+ 433 15.85890 0.00000 15.85890 0.00000
+ 434 15.90680 0.00000 15.90680 0.00000
+ 435 16.07980 0.00000 16.07980 0.00000
+ 436 16.17437 0.00000 16.17437 0.00000
+ 437 16.26682 0.00000 16.26682 0.00000
+ 438 16.28787 0.00000 16.28787 0.00000
+ 439 16.31102 0.00000 16.31102 0.00000
+ 440 16.43882 0.00000 16.43882 0.00000
+ 441 16.49399 0.00000 16.49399 0.00000
+ 442 16.56240 0.00000 16.56240 0.00000
+ 443 16.61916 0.00000 16.61916 0.00000
+ 444 16.66598 0.00000 16.66598 0.00000
+ 445 16.71702 0.00000 16.71702 0.00000
+ 446 16.91156 0.00000 16.91156 0.00000
+ 447 16.95898 0.00000 16.95898 0.00000
+ 448 16.96895 0.00000 16.96895 0.00000
+ 449 16.98146 0.00000 16.98146 0.00000
+ 450 17.03642 0.00000 17.03642 0.00000
+ 451 17.06723 0.00000 17.06723 0.00000
+ 452 17.07320 0.00000 17.07320 0.00000
+ 453 17.13779 0.00000 17.13779 0.00000
+ 454 17.14629 0.00000 17.14629 0.00000
+ 455 17.16936 0.00000 17.16936 0.00000
+ 456 17.23343 0.00000 17.23343 0.00000
+ 457 17.30053 0.00000 17.30053 0.00000
+ 458 17.33575 0.00000 17.33575 0.00000
+ 459 17.50944 0.00000 17.50944 0.00000
+ 460 17.53370 0.00000 17.53370 0.00000
+ 461 17.55306 0.00000 17.55306 0.00000
+ 462 17.61837 0.00000 17.61837 0.00000
+ 463 17.71974 0.00000 17.71974 0.00000
+
+Fermi level: 7.58355
+
+Gap: 1.283 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.11354 -0.12582 -0.12706
+ 1 Mg 0.06109 0.01033 -0.03373
+ 2 Mg 0.13008 0.16700 -0.00744
+ 3 Mg 0.00125 0.00021 -0.00069
+ 4 Mg 0.07921 -0.17924 0.05199
+ 5 Mg -0.11657 -0.14611 -0.08295
+ 6 Mg -0.07272 -0.00017 0.18946
+ 7 Mg -0.03540 -0.00598 0.01954
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.72803 0.65645 1.50487
+ 10 Mg -0.02665 0.12191 0.16201
+ 11 Mg -0.00677 -0.14976 0.44923
+ 12 Mg -0.43349 -0.07327 0.23931
+ 13 Mg -0.00000 -0.00000 -0.00000
+ 14 Mg 0.72793 -1.36133 0.90177
+ 15 Mg -0.13421 -0.41590 0.12408
+ 16 Mg -1.44373 -1.02354 -0.30595
+ 17 Mg 0.19329 0.04480 0.04261
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg -0.19329 -0.04480 -0.04261
+ 20 Mg 0.12659 0.27547 0.31365
+ 21 Mg -0.27530 0.34668 0.10199
+ 22 Mg -0.04889 0.18436 -0.06873
+ 23 Mg 0.41335 -0.07875 0.21730
+ 24 Mg -0.41335 0.07875 -0.21730
+ 25 Mg 0.04889 -0.18436 0.06873
+ 26 Mg 0.27530 -0.34668 -0.10199
+ 27 Mg -0.12659 -0.27547 -0.31365
+ 28 Mg 0.03540 0.00598 -0.01954
+ 29 Mg 0.07272 0.00017 -0.18946
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg 1.44373 1.02354 0.30595
+ 32 Mg 0.13421 0.41590 -0.12408
+ 33 Mg -0.72793 1.36133 -0.90177
+ 34 Mg 0.43349 0.07327 -0.23931
+ 35 Mg 0.00677 0.14976 -0.44923
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02665 -0.12191 -0.16201
+ 38 Mg 0.72803 -0.65645 -1.50487
+ 39 Mg -0.06109 -0.01033 0.03373
+ 40 Mg -0.00000 -0.00000 0.00000
+ 41 Mg 0.11657 0.14611 0.08295
+ 42 Mg -0.07921 0.17924 -0.05199
+ 43 Mg -0.00125 -0.00021 0.00069
+ 44 Mg 0.00000 -0.00000 0.00000
+ 45 Mg -0.13008 -0.16700 0.00744
+ 46 Mg -0.11354 0.12582 0.12706
+ 47 O -0.00000 0.00000 0.00000
+ 48 O -0.09237 0.10132 -0.13923
+ 49 O -0.18084 -0.12515 -0.07825
+ 50 O 0.14953 0.11997 -0.02672
+ 51 O -0.41251 0.16781 0.03444
+ 52 O 0.18084 0.12515 0.07825
+ 53 O -0.05688 0.08485 0.00179
+ 54 O 0.09237 -0.10132 0.13923
+ 55 O 0.02377 -0.04844 -0.01176
+ 56 O -0.00841 -0.09589 0.03426
+ 57 O 0.41251 -0.16781 -0.03444
+ 58 O -0.02226 -0.15350 -0.00030
+ 59 O -0.14953 -0.11997 0.02672
+ 60 O 0.06014 0.11582 0.12496
+ 61 O -0.04980 0.14131 0.04008
+ 62 O 0.01676 0.46758 0.17352
+ 63 O 0.22872 0.12915 0.01333
+ 64 O 0.00934 0.05403 -0.00652
+ 65 O 0.09480 -0.10091 0.13789
+ 66 O -0.00846 0.00540 -0.01366
+ 67 O 0.13607 -0.06748 -0.21471
+ 68 O -0.11981 0.20709 -0.15362
+ 69 O 0.08407 -0.17021 -0.03902
+ 70 O -0.04404 -0.11310 -0.13385
+ 71 O 0.12731 -0.07318 -0.12611
+ 72 O 0.22546 0.07349 0.43091
+ 73 O 0.03119 0.18969 -0.02461
+ 74 O -0.05735 0.08489 0.20975
+ 75 O -0.13607 0.06748 0.21471
+ 76 O 0.00846 -0.00540 0.01366
+ 77 O -0.00934 -0.05403 0.00652
+ 78 O -0.22872 -0.12915 -0.01333
+ 79 O -0.01676 -0.46758 -0.17352
+ 80 O -0.19222 -0.27003 0.29940
+ 81 O -0.03119 -0.18969 0.02461
+ 82 O -0.22546 -0.07349 -0.43091
+ 83 O 0.04404 0.11310 0.13385
+ 84 O -0.08407 0.17021 0.03902
+ 85 O 0.11981 -0.20709 0.15362
+ 86 O 0.00841 0.09589 -0.03426
+ 87 O -0.02377 0.04844 0.01176
+ 88 O 0.05735 -0.08489 -0.20975
+ 89 O 0.05688 -0.08485 -0.00179
+ 90 O 0.04980 -0.14131 -0.04008
+ 91 O -0.06014 -0.11582 -0.12496
+ 92 O 0.19222 0.27003 -0.29940
+ 93 O 0.02226 0.15350 0.00030
+ 94 O -0.09480 0.10091 -0.13789
+ 95 O -0.12731 0.07318 0.12611
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg O OMg
+ MgO MgOMg OMg
+ OOMO O OMO
+ OMgMg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.295119 0.150612 7.835245 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.580973 -2.179370 7.117792 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.160121 5.223583 7.821635 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437701 2.905134 7.116337 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.862091 0.153822 7.824146 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.714982 0.589647 6.402377 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578227 -2.184524 7.110464 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.004958 -1.742267 5.690222 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.002012 5.228010 7.830718 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.572210 5.658108 6.401469 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.719135 2.928168 7.038829 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.789654 3.352735 5.654476 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.439355 0.579285 6.407493 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.884498 1.094884 4.962629 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.722463 1.452923 3.558375 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.152788 -1.749343 5.689171 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.003388 -0.865315 2.850267 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.553848 5.610628 6.343993 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.047856 6.035135 4.959754 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.571512 6.529656 3.556635 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.226711 3.352025 5.654515 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.789260 4.201432 2.884923 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 6.008962 1.023802 4.982803 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.389595 1.518322 3.579685 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.883603 1.942830 2.195446 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.151217 -0.872391 2.849217 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.577949 -0.430135 1.428975 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.159914 6.100535 4.981064 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.552953 6.458574 3.576809 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.001904 6.974173 2.131946 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.227105 4.200722 2.884962 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.718316 4.625290 1.500610 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.009660 1.895350 2.137969 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.439463 2.325447 0.708721 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.737149 -0.435289 1.421647 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152433 6.963811 2.137061 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.575360 7.399636 0.715292 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.875151 4.648324 1.423102 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.597572 2.329874 0.717803 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.732570 7.402846 0.704194 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.308777 -0.155702 4.619497 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303486 7.715988 3.907586 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.630702 5.066093 4.661168 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.177022 2.606935 3.910012 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.866035 -0.162531 4.631852 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.875504 0.287720 3.199768 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.871326 7.709160 3.919941 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.873096 8.135857 2.491752 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.298494 8.573453 1.068691 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.739572 4.946523 4.629427 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.029321 5.377780 3.194388 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.193252 2.487365 3.878270 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.720897 3.051623 2.483407 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.170423 3.487744 1.059858 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718407 0.271233 3.195808 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.862254 0.714819 1.765327 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.873448 1.160156 0.356527 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.727054 8.148366 2.485499 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.860099 8.571596 1.066502 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.725734 6.403558 8.195079 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.760939 5.552728 3.078550 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.732050 5.812525 1.771943 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.015170 6.242619 0.370655 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.677477 2.972607 2.293478 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.008886 3.482780 1.050284 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.577861 1.302866 8.198216 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.309765 0.712339 1.774539 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.711717 1.149900 0.344360 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.297550 -1.018138 7.472936 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.435998 6.393302 8.182912 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.299705 6.838638 6.774112 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.719044 7.282225 5.343630 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.449143 5.823575 1.764984 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.859590 6.250592 0.341222 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.446336 4.070677 7.489155 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.577720 1.310839 8.168784 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.169501 1.740933 6.767495 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.676512 2.000729 5.460888 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.861043 -1.019995 7.470748 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.435645 -0.582399 6.047687 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.872314 6.841118 6.764900 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.438054 7.265737 5.339671 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.732972 4.065713 7.479581 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.283447 4.501835 6.056032 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.011692 1.729882 6.774455 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.591870 2.175677 5.345051 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.710396 -0.594909 6.053940 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.759974 4.580851 6.245961 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:08:28 104.468441 -3.27 +0.0000
+iter: 2 16:08:34 104.470637 -4.48 -3.13 +0.0000
+iter: 3 16:08:39 104.476977c -4.45 -3.17 -0.0000
+iter: 4 16:08:45 104.477361c -5.30 -3.44 -0.0000
+iter: 5 16:08:50 104.478064c -4.85 -3.51 -0.0000
+iter: 6 16:08:56 104.477712c -5.07 -3.89 -0.0000
+iter: 7 16:09:01 104.477914c -6.48 -3.92 +0.0000
+iter: 8 16:09:07 104.478128c -5.85 -4.01c +0.0000
+iter: 9 16:09:12 104.478153c -6.54 -4.16c +0.0000
+iter: 10 16:09:18 104.478162c -6.94 -4.46c +0.0000
+iter: 11 16:09:23 104.478163c -6.54 -4.54c -0.0000
+iter: 12 16:09:28 104.478168c -7.82c -4.69c -0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1266.533318
+Potential: +1889.897853
+External: +0.000000
+XC: -529.595919
+Entropy (-ST): -0.380541
+Local: +10.899822
+SIC: +0.000000
+--------------------------
+Free energy: +104.287897
+Extrapolated: +104.478168
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.08792 1.00000 -67.08792 1.00000
+ 1 -67.08790 1.00000 -67.08790 1.00000
+ 2 -67.08023 1.00000 -67.08023 1.00000
+ 3 -67.07983 1.00000 -67.07983 1.00000
+ 4 -67.07821 1.00000 -67.07821 1.00000
+ 5 -67.07818 1.00000 -67.07818 1.00000
+ 6 -67.05674 1.00000 -67.05674 1.00000
+ 7 -67.05574 1.00000 -67.05574 1.00000
+ 8 -67.05472 1.00000 -67.05472 1.00000
+ 9 -67.05331 1.00000 -67.05331 1.00000
+ 10 -67.05319 1.00000 -67.05319 1.00000
+ 11 -67.05166 1.00000 -67.05166 1.00000
+ 12 -67.05031 1.00000 -67.05031 1.00000
+ 13 -67.05010 1.00000 -67.05010 1.00000
+ 14 -67.04998 1.00000 -67.04998 1.00000
+ 15 -67.04363 1.00000 -67.04363 1.00000
+ 16 -67.04336 1.00000 -67.04336 1.00000
+ 17 -67.04247 1.00000 -67.04247 1.00000
+ 18 -67.04156 1.00000 -67.04156 1.00000
+ 19 -67.03576 1.00000 -67.03576 1.00000
+ 20 -67.03537 1.00000 -67.03537 1.00000
+ 21 -67.03431 1.00000 -67.03431 1.00000
+ 22 -67.03357 1.00000 -67.03357 1.00000
+ 23 -67.03301 1.00000 -67.03301 1.00000
+ 24 -67.03287 1.00000 -67.03287 1.00000
+ 25 -67.02730 1.00000 -67.02730 1.00000
+ 26 -67.02728 1.00000 -67.02728 1.00000
+ 27 -67.02687 1.00000 -67.02687 1.00000
+ 28 -67.02624 1.00000 -67.02624 1.00000
+ 29 -67.01784 1.00000 -67.01784 1.00000
+ 30 -67.01776 1.00000 -67.01776 1.00000
+ 31 -67.01761 1.00000 -67.01761 1.00000
+ 32 -67.01703 1.00000 -67.01703 1.00000
+ 33 -67.00848 1.00000 -67.00848 1.00000
+ 34 -67.00250 1.00000 -67.00250 1.00000
+ 35 -67.00195 1.00000 -67.00195 1.00000
+ 36 -66.92686 1.00000 -66.92686 1.00000
+ 37 -66.92602 1.00000 -66.92602 1.00000
+ 38 -66.92509 1.00000 -66.92509 1.00000
+ 39 -66.83261 1.00000 -66.83261 1.00000
+ 40 -66.83189 1.00000 -66.83189 1.00000
+ 41 -66.59463 1.00000 -66.59463 1.00000
+ 42 -66.59448 1.00000 -66.59448 1.00000
+ 43 -66.59418 1.00000 -66.59418 1.00000
+ 44 -66.59346 1.00000 -66.59346 1.00000
+ 45 -66.57106 1.00000 -66.57106 1.00000
+ 46 -66.57073 1.00000 -66.57073 1.00000
+ 47 -33.86777 1.00000 -33.86777 1.00000
+ 48 -33.85770 1.00000 -33.85770 1.00000
+ 49 -33.84360 1.00000 -33.84360 1.00000
+ 50 -33.83982 1.00000 -33.83982 1.00000
+ 51 -33.83859 1.00000 -33.83859 1.00000
+ 52 -33.83747 1.00000 -33.83747 1.00000
+ 53 -33.83731 1.00000 -33.83731 1.00000
+ 54 -33.83067 1.00000 -33.83067 1.00000
+ 55 -33.82643 1.00000 -33.82643 1.00000
+ 56 -33.82594 1.00000 -33.82594 1.00000
+ 57 -33.82583 1.00000 -33.82583 1.00000
+ 58 -33.82287 1.00000 -33.82287 1.00000
+ 59 -33.82203 1.00000 -33.82203 1.00000
+ 60 -33.82186 1.00000 -33.82186 1.00000
+ 61 -33.80852 1.00000 -33.80852 1.00000
+ 62 -33.80830 1.00000 -33.80830 1.00000
+ 63 -33.80820 1.00000 -33.80820 1.00000
+ 64 -33.80788 1.00000 -33.80788 1.00000
+ 65 -33.80718 1.00000 -33.80718 1.00000
+ 66 -33.80697 1.00000 -33.80697 1.00000
+ 67 -33.80453 1.00000 -33.80453 1.00000
+ 68 -33.80392 1.00000 -33.80392 1.00000
+ 69 -33.80391 1.00000 -33.80391 1.00000
+ 70 -33.80301 1.00000 -33.80301 1.00000
+ 71 -33.80239 1.00000 -33.80239 1.00000
+ 72 -33.80141 1.00000 -33.80141 1.00000
+ 73 -33.79917 1.00000 -33.79917 1.00000
+ 74 -33.79912 1.00000 -33.79912 1.00000
+ 75 -33.79722 1.00000 -33.79722 1.00000
+ 76 -33.79619 1.00000 -33.79619 1.00000
+ 77 -33.79574 1.00000 -33.79574 1.00000
+ 78 -33.79509 1.00000 -33.79509 1.00000
+ 79 -33.79385 1.00000 -33.79385 1.00000
+ 80 -33.79289 1.00000 -33.79289 1.00000
+ 81 -33.79277 1.00000 -33.79277 1.00000
+ 82 -33.79254 1.00000 -33.79254 1.00000
+ 83 -33.79235 1.00000 -33.79235 1.00000
+ 84 -33.79083 1.00000 -33.79083 1.00000
+ 85 -33.79066 1.00000 -33.79066 1.00000
+ 86 -33.78972 1.00000 -33.78972 1.00000
+ 87 -33.78907 1.00000 -33.78907 1.00000
+ 88 -33.78837 1.00000 -33.78837 1.00000
+ 89 -33.78663 1.00000 -33.78663 1.00000
+ 90 -33.78619 1.00000 -33.78619 1.00000
+ 91 -33.78612 1.00000 -33.78612 1.00000
+ 92 -33.78378 1.00000 -33.78378 1.00000
+ 93 -33.78218 1.00000 -33.78218 1.00000
+ 94 -33.78091 1.00000 -33.78091 1.00000
+ 95 -33.77919 1.00000 -33.77919 1.00000
+ 96 -33.77751 1.00000 -33.77751 1.00000
+ 97 -33.77711 1.00000 -33.77711 1.00000
+ 98 -33.77671 1.00000 -33.77671 1.00000
+ 99 -33.77624 1.00000 -33.77624 1.00000
+ 100 -33.77509 1.00000 -33.77509 1.00000
+ 101 -33.77489 1.00000 -33.77489 1.00000
+ 102 -33.77366 1.00000 -33.77366 1.00000
+ 103 -33.77326 1.00000 -33.77326 1.00000
+ 104 -33.77196 1.00000 -33.77196 1.00000
+ 105 -33.77038 1.00000 -33.77038 1.00000
+ 106 -33.77013 1.00000 -33.77013 1.00000
+ 107 -33.77007 1.00000 -33.77007 1.00000
+ 108 -33.76895 1.00000 -33.76895 1.00000
+ 109 -33.76879 1.00000 -33.76879 1.00000
+ 110 -33.76769 1.00000 -33.76769 1.00000
+ 111 -33.76618 1.00000 -33.76618 1.00000
+ 112 -33.76507 1.00000 -33.76507 1.00000
+ 113 -33.76401 1.00000 -33.76401 1.00000
+ 114 -33.76350 1.00000 -33.76350 1.00000
+ 115 -33.76294 1.00000 -33.76294 1.00000
+ 116 -33.76263 1.00000 -33.76263 1.00000
+ 117 -33.76242 1.00000 -33.76242 1.00000
+ 118 -33.75904 1.00000 -33.75904 1.00000
+ 119 -33.75892 1.00000 -33.75892 1.00000
+ 120 -33.75834 1.00000 -33.75834 1.00000
+ 121 -33.75777 1.00000 -33.75777 1.00000
+ 122 -33.75702 1.00000 -33.75702 1.00000
+ 123 -33.75540 1.00000 -33.75540 1.00000
+ 124 -33.75533 1.00000 -33.75533 1.00000
+ 125 -33.75514 1.00000 -33.75514 1.00000
+ 126 -33.75417 1.00000 -33.75417 1.00000
+ 127 -33.75336 1.00000 -33.75336 1.00000
+ 128 -33.75259 1.00000 -33.75259 1.00000
+ 129 -33.75203 1.00000 -33.75203 1.00000
+ 130 -33.75148 1.00000 -33.75148 1.00000
+ 131 -33.75061 1.00000 -33.75061 1.00000
+ 132 -33.74958 1.00000 -33.74958 1.00000
+ 133 -33.74882 1.00000 -33.74882 1.00000
+ 134 -33.74808 1.00000 -33.74808 1.00000
+ 135 -33.74645 1.00000 -33.74645 1.00000
+ 136 -33.74606 1.00000 -33.74606 1.00000
+ 137 -33.74551 1.00000 -33.74551 1.00000
+ 138 -33.74493 1.00000 -33.74493 1.00000
+ 139 -33.74290 1.00000 -33.74290 1.00000
+ 140 -33.74159 1.00000 -33.74159 1.00000
+ 141 -33.74106 1.00000 -33.74106 1.00000
+ 142 -33.73894 1.00000 -33.73894 1.00000
+ 143 -33.73804 1.00000 -33.73804 1.00000
+ 144 -33.73611 1.00000 -33.73611 1.00000
+ 145 -33.73488 1.00000 -33.73488 1.00000
+ 146 -33.73453 1.00000 -33.73453 1.00000
+ 147 -33.73285 1.00000 -33.73285 1.00000
+ 148 -33.73165 1.00000 -33.73165 1.00000
+ 149 -33.72999 1.00000 -33.72999 1.00000
+ 150 -33.72924 1.00000 -33.72924 1.00000
+ 151 -33.72570 1.00000 -33.72570 1.00000
+ 152 -33.72554 1.00000 -33.72554 1.00000
+ 153 -33.72156 1.00000 -33.72156 1.00000
+ 154 -33.72114 1.00000 -33.72114 1.00000
+ 155 -33.66270 1.00000 -33.66270 1.00000
+ 156 -33.65986 1.00000 -33.65986 1.00000
+ 157 -33.65781 1.00000 -33.65781 1.00000
+ 158 -33.65765 1.00000 -33.65765 1.00000
+ 159 -33.65743 1.00000 -33.65743 1.00000
+ 160 -33.65387 1.00000 -33.65387 1.00000
+ 161 -33.65361 1.00000 -33.65361 1.00000
+ 162 -33.65104 1.00000 -33.65104 1.00000
+ 163 -33.65088 1.00000 -33.65088 1.00000
+ 164 -33.56595 1.00000 -33.56595 1.00000
+ 165 -33.56570 1.00000 -33.56570 1.00000
+ 166 -33.56413 1.00000 -33.56413 1.00000
+ 167 -33.56378 1.00000 -33.56378 1.00000
+ 168 -33.56337 1.00000 -33.56337 1.00000
+ 169 -33.56298 1.00000 -33.56298 1.00000
+ 170 -33.33641 1.00000 -33.33641 1.00000
+ 171 -33.33587 1.00000 -33.33587 1.00000
+ 172 -33.33532 1.00000 -33.33532 1.00000
+ 173 -33.33528 1.00000 -33.33528 1.00000
+ 174 -33.33525 1.00000 -33.33525 1.00000
+ 175 -33.33511 1.00000 -33.33511 1.00000
+ 176 -33.33488 1.00000 -33.33488 1.00000
+ 177 -33.33472 1.00000 -33.33472 1.00000
+ 178 -33.32163 1.00000 -33.32163 1.00000
+ 179 -33.32117 1.00000 -33.32117 1.00000
+ 180 -33.32050 1.00000 -33.32050 1.00000
+ 181 -33.31996 1.00000 -33.31996 1.00000
+ 182 -33.31366 1.00000 -33.31366 1.00000
+ 183 -33.31256 1.00000 -33.31256 1.00000
+ 184 -33.31238 1.00000 -33.31238 1.00000
+ 185 -33.31181 1.00000 -33.31181 1.00000
+ 186 -33.29717 1.00000 -33.29717 1.00000
+ 187 -33.29663 1.00000 -33.29663 1.00000
+ 188 -14.51199 1.00000 -14.51199 1.00000
+ 189 -14.02956 1.00000 -14.02956 1.00000
+ 190 -14.01831 1.00000 -14.01831 1.00000
+ 191 -13.98464 1.00000 -13.98464 1.00000
+ 192 -13.93369 1.00000 -13.93369 1.00000
+ 193 -13.93235 1.00000 -13.93235 1.00000
+ 194 -13.93026 1.00000 -13.93026 1.00000
+ 195 -13.92074 1.00000 -13.92074 1.00000
+ 196 -13.89906 1.00000 -13.89906 1.00000
+ 197 -13.83566 1.00000 -13.83566 1.00000
+ 198 -13.83035 1.00000 -13.83035 1.00000
+ 199 -13.77269 1.00000 -13.77269 1.00000
+ 200 -13.72365 1.00000 -13.72365 1.00000
+ 201 -13.66656 1.00000 -13.66656 1.00000
+ 202 -13.64301 1.00000 -13.64301 1.00000
+ 203 -13.62788 1.00000 -13.62788 1.00000
+ 204 -13.61890 1.00000 -13.61890 1.00000
+ 205 -13.58881 1.00000 -13.58881 1.00000
+ 206 -13.52034 1.00000 -13.52034 1.00000
+ 207 -13.50983 1.00000 -13.50983 1.00000
+ 208 -13.48833 1.00000 -13.48833 1.00000
+ 209 -13.48771 1.00000 -13.48771 1.00000
+ 210 -13.45480 1.00000 -13.45480 1.00000
+ 211 -13.45460 1.00000 -13.45460 1.00000
+ 212 -13.44148 1.00000 -13.44148 1.00000
+ 213 -13.42540 1.00000 -13.42540 1.00000
+ 214 -13.40423 1.00000 -13.40423 1.00000
+ 215 -13.38663 1.00000 -13.38663 1.00000
+ 216 -13.37658 1.00000 -13.37658 1.00000
+ 217 -13.36527 1.00000 -13.36527 1.00000
+ 218 -13.36521 1.00000 -13.36521 1.00000
+ 219 -13.36283 1.00000 -13.36283 1.00000
+ 220 -13.36271 1.00000 -13.36271 1.00000
+ 221 -13.35887 1.00000 -13.35887 1.00000
+ 222 -13.34244 1.00000 -13.34244 1.00000
+ 223 -13.32730 1.00000 -13.32730 1.00000
+ 224 -13.31644 1.00000 -13.31644 1.00000
+ 225 -13.30034 1.00000 -13.30034 1.00000
+ 226 -13.28710 1.00000 -13.28710 1.00000
+ 227 -13.28098 1.00000 -13.28098 1.00000
+ 228 -13.27590 1.00000 -13.27590 1.00000
+ 229 -13.25843 1.00000 -13.25843 1.00000
+ 230 -13.24924 1.00000 -13.24924 1.00000
+ 231 -13.15065 1.00000 -13.15065 1.00000
+ 232 -13.13390 1.00000 -13.13390 1.00000
+ 233 -13.11321 1.00000 -13.11321 1.00000
+ 234 -13.10621 1.00000 -13.10621 1.00000
+ 235 -13.10159 1.00000 -13.10159 1.00000
+ 236 -11.64195 1.00000 -11.64195 1.00000
+ 237 0.28034 1.00000 0.28034 1.00000
+ 238 0.28091 1.00000 0.28091 1.00000
+ 239 0.28206 1.00000 0.28206 1.00000
+ 240 0.46194 1.00000 0.46194 1.00000
+ 241 0.73727 1.00000 0.73727 1.00000
+ 242 0.73929 1.00000 0.73929 1.00000
+ 243 0.73987 1.00000 0.73987 1.00000
+ 244 1.18126 1.00000 1.18126 1.00000
+ 245 1.18161 1.00000 1.18161 1.00000
+ 246 1.21029 1.00000 1.21029 1.00000
+ 247 1.21089 1.00000 1.21089 1.00000
+ 248 1.29025 1.00000 1.29025 1.00000
+ 249 1.29129 1.00000 1.29129 1.00000
+ 250 1.40316 1.00000 1.40316 1.00000
+ 251 1.41594 1.00000 1.41594 1.00000
+ 252 1.43741 1.00000 1.43741 1.00000
+ 253 1.44055 1.00000 1.44055 1.00000
+ 254 1.44603 1.00000 1.44603 1.00000
+ 255 1.45236 1.00000 1.45236 1.00000
+ 256 1.45513 1.00000 1.45513 1.00000
+ 257 1.46235 1.00000 1.46235 1.00000
+ 258 1.49462 1.00000 1.49462 1.00000
+ 259 1.50027 1.00000 1.50027 1.00000
+ 260 1.51382 1.00000 1.51382 1.00000
+ 261 1.52050 1.00000 1.52050 1.00000
+ 262 1.52456 1.00000 1.52456 1.00000
+ 263 1.54986 1.00000 1.54986 1.00000
+ 264 1.58184 1.00000 1.58184 1.00000
+ 265 1.64431 1.00000 1.64431 1.00000
+ 266 1.67153 1.00000 1.67153 1.00000
+ 267 1.67352 1.00000 1.67352 1.00000
+ 268 1.73307 1.00000 1.73307 1.00000
+ 269 1.74089 1.00000 1.74089 1.00000
+ 270 1.78951 1.00000 1.78951 1.00000
+ 271 2.01112 1.00000 2.01112 1.00000
+ 272 2.01932 1.00000 2.01932 1.00000
+ 273 2.04034 1.00000 2.04034 1.00000
+ 274 2.08286 1.00000 2.08286 1.00000
+ 275 2.09257 1.00000 2.09257 1.00000
+ 276 2.11542 1.00000 2.11542 1.00000
+ 277 2.27830 1.00000 2.27830 1.00000
+ 278 2.31189 1.00000 2.31189 1.00000
+ 279 2.34244 1.00000 2.34244 1.00000
+ 280 2.38159 1.00000 2.38159 1.00000
+ 281 2.38806 1.00000 2.38806 1.00000
+ 282 2.39526 1.00000 2.39526 1.00000
+ 283 2.41218 1.00000 2.41218 1.00000
+ 284 2.42662 1.00000 2.42662 1.00000
+ 285 2.53874 1.00000 2.53874 1.00000
+ 286 2.54890 1.00000 2.54890 1.00000
+ 287 2.63447 1.00000 2.63447 1.00000
+ 288 2.63859 1.00000 2.63859 1.00000
+ 289 2.64625 1.00000 2.64625 1.00000
+ 290 2.65803 1.00000 2.65803 1.00000
+ 291 2.68976 1.00000 2.68976 1.00000
+ 292 2.73895 1.00000 2.73895 1.00000
+ 293 2.85800 1.00000 2.85800 1.00000
+ 294 2.88292 1.00000 2.88292 1.00000
+ 295 2.89704 1.00000 2.89704 1.00000
+ 296 2.94748 1.00000 2.94748 1.00000
+ 297 3.01756 1.00000 3.01756 1.00000
+ 298 3.11542 1.00000 3.11542 1.00000
+ 299 3.22133 1.00000 3.22133 1.00000
+ 300 3.22709 1.00000 3.22709 1.00000
+ 301 3.31261 1.00000 3.31261 1.00000
+ 302 3.32755 1.00000 3.32755 1.00000
+ 303 3.38381 1.00000 3.38381 1.00000
+ 304 3.50475 1.00000 3.50475 1.00000
+ 305 3.50480 1.00000 3.50480 1.00000
+ 306 3.51038 1.00000 3.51038 1.00000
+ 307 3.63602 1.00000 3.63602 1.00000
+ 308 3.84926 1.00000 3.84926 1.00000
+ 309 3.89300 1.00000 3.89300 1.00000
+ 310 3.95629 1.00000 3.95629 1.00000
+ 311 3.98262 1.00000 3.98262 1.00000
+ 312 4.00365 1.00000 4.00365 1.00000
+ 313 4.00400 1.00000 4.00400 1.00000
+ 314 4.05048 1.00000 4.05048 1.00000
+ 315 4.06848 1.00000 4.06848 1.00000
+ 316 4.07703 1.00000 4.07703 1.00000
+ 317 4.09023 1.00000 4.09023 1.00000
+ 318 4.11173 1.00000 4.11173 1.00000
+ 319 4.14720 1.00000 4.14720 1.00000
+ 320 4.16378 1.00000 4.16378 1.00000
+ 321 4.16592 1.00000 4.16592 1.00000
+ 322 4.16769 1.00000 4.16769 1.00000
+ 323 4.19096 1.00000 4.19096 1.00000
+ 324 4.21029 1.00000 4.21029 1.00000
+ 325 4.21767 1.00000 4.21767 1.00000
+ 326 4.21905 1.00000 4.21905 1.00000
+ 327 4.22518 1.00000 4.22518 1.00000
+ 328 4.25328 1.00000 4.25328 1.00000
+ 329 4.25464 1.00000 4.25464 1.00000
+ 330 4.25655 1.00000 4.25655 1.00000
+ 331 4.26413 1.00000 4.26413 1.00000
+ 332 4.28021 1.00000 4.28021 1.00000
+ 333 4.29980 1.00000 4.29980 1.00000
+ 334 4.31142 1.00000 4.31142 1.00000
+ 335 4.32623 1.00000 4.32623 1.00000
+ 336 4.33105 1.00000 4.33105 1.00000
+ 337 4.36591 1.00000 4.36591 1.00000
+ 338 4.39280 1.00000 4.39280 1.00000
+ 339 4.40054 1.00000 4.40054 1.00000
+ 340 4.41248 1.00000 4.41248 1.00000
+ 341 4.42353 1.00000 4.42353 1.00000
+ 342 4.47634 1.00000 4.47634 1.00000
+ 343 4.49241 1.00000 4.49241 1.00000
+ 344 4.52257 1.00000 4.52257 1.00000
+ 345 4.53761 1.00000 4.53761 1.00000
+ 346 4.57677 1.00000 4.57677 1.00000
+ 347 4.57941 1.00000 4.57941 1.00000
+ 348 4.60334 1.00000 4.60334 1.00000
+ 349 4.60583 1.00000 4.60583 1.00000
+ 350 4.61483 1.00000 4.61483 1.00000
+ 351 4.63289 1.00000 4.63289 1.00000
+ 352 4.63347 1.00000 4.63347 1.00000
+ 353 4.67035 1.00000 4.67035 1.00000
+ 354 4.68709 1.00000 4.68709 1.00000
+ 355 4.71464 1.00000 4.71464 1.00000
+ 356 4.74200 1.00000 4.74200 1.00000
+ 357 4.74702 1.00000 4.74702 1.00000
+ 358 4.75360 1.00000 4.75360 1.00000
+ 359 4.76945 1.00000 4.76945 1.00000
+ 360 4.81460 1.00000 4.81460 1.00000
+ 361 4.81695 1.00000 4.81695 1.00000
+ 362 4.82984 1.00000 4.82984 1.00000
+ 363 4.83643 1.00000 4.83643 1.00000
+ 364 4.83848 1.00000 4.83848 1.00000
+ 365 4.85344 1.00000 4.85344 1.00000
+ 366 4.87301 1.00000 4.87301 1.00000
+ 367 4.90842 1.00000 4.90842 1.00000
+ 368 4.99089 1.00000 4.99089 1.00000
+ 369 5.03462 1.00000 5.03462 1.00000
+ 370 5.03791 1.00000 5.03791 1.00000
+ 371 5.06334 1.00000 5.06334 1.00000
+ 372 5.13622 1.00000 5.13622 1.00000
+ 373 5.15043 1.00000 5.15043 1.00000
+ 374 5.18962 1.00000 5.18962 1.00000
+ 375 5.19393 1.00000 5.19393 1.00000
+ 376 5.26531 1.00000 5.26531 1.00000
+ 377 5.26766 1.00000 5.26766 1.00000
+ 378 5.26993 1.00000 5.26993 1.00000
+ 379 5.30844 1.00000 5.30844 1.00000
+ 380 5.35756 1.00000 5.35756 1.00000
+ 381 7.62239 0.71021 7.62239 0.71021
+ 382 7.64731 0.65639 7.64731 0.65639
+ 383 7.65736 0.63338 7.65736 0.63338
+ 384 8.80765 0.00002 8.80765 0.00002
+ 385 11.77564 0.00000 11.77564 0.00000
+ 386 11.80851 0.00000 11.80851 0.00000
+ 387 12.35123 0.00000 12.35123 0.00000
+ 388 12.52891 0.00000 12.52891 0.00000
+ 389 12.53507 0.00000 12.53507 0.00000
+ 390 12.54302 0.00000 12.54302 0.00000
+ 391 12.64432 0.00000 12.64432 0.00000
+ 392 12.65315 0.00000 12.65315 0.00000
+ 393 12.67252 0.00000 12.67252 0.00000
+ 394 12.67596 0.00000 12.67596 0.00000
+ 395 12.74067 0.00000 12.74067 0.00000
+ 396 12.83169 0.00000 12.83169 0.00000
+ 397 13.15677 0.00000 13.15677 0.00000
+ 398 13.17073 0.00000 13.17073 0.00000
+ 399 13.31303 0.00000 13.31303 0.00000
+ 400 13.36691 0.00000 13.36691 0.00000
+ 401 13.99502 0.00000 13.99502 0.00000
+ 402 13.99723 0.00000 13.99723 0.00000
+ 403 14.00004 0.00000 14.00004 0.00000
+ 404 14.06851 0.00000 14.06851 0.00000
+ 405 14.12038 0.00000 14.12038 0.00000
+ 406 14.16754 0.00000 14.16754 0.00000
+ 407 14.23870 0.00000 14.23870 0.00000
+ 408 14.51094 0.00000 14.51094 0.00000
+ 409 14.61621 0.00000 14.61621 0.00000
+ 410 14.62232 0.00000 14.62232 0.00000
+ 411 14.64234 0.00000 14.64234 0.00000
+ 412 14.65242 0.00000 14.65242 0.00000
+ 413 14.69461 0.00000 14.69461 0.00000
+ 414 14.70746 0.00000 14.70746 0.00000
+ 415 14.74401 0.00000 14.74401 0.00000
+ 416 14.98042 0.00000 14.98042 0.00000
+ 417 15.06581 0.00000 15.06581 0.00000
+ 418 15.10783 0.00000 15.10783 0.00000
+ 419 15.17215 0.00000 15.17215 0.00000
+ 420 15.17949 0.00000 15.17949 0.00000
+ 421 15.27939 0.00000 15.27939 0.00000
+ 422 15.32994 0.00000 15.32994 0.00000
+ 423 15.44035 0.00000 15.44035 0.00000
+ 424 15.45253 0.00000 15.45253 0.00000
+ 425 15.57459 0.00000 15.57459 0.00000
+ 426 15.59191 0.00000 15.59191 0.00000
+ 427 15.64730 0.00000 15.64730 0.00000
+ 428 15.64972 0.00000 15.64972 0.00000
+ 429 15.67377 0.00000 15.67377 0.00000
+ 430 15.70265 0.00000 15.70265 0.00000
+ 431 15.75572 0.00000 15.75572 0.00000
+ 432 15.78887 0.00000 15.78887 0.00000
+ 433 15.89323 0.00000 15.89323 0.00000
+ 434 15.91235 0.00000 15.91235 0.00000
+ 435 16.13553 0.00000 16.13553 0.00000
+ 436 16.21451 0.00000 16.21451 0.00000
+ 437 16.30333 0.00000 16.30333 0.00000
+ 438 16.33802 0.00000 16.33802 0.00000
+ 439 16.36489 0.00000 16.36489 0.00000
+ 440 16.40002 0.00000 16.40002 0.00000
+ 441 16.48316 0.00000 16.48316 0.00000
+ 442 16.52104 0.00000 16.52104 0.00000
+ 443 16.65739 0.00000 16.65739 0.00000
+ 444 16.66626 0.00000 16.66626 0.00000
+ 445 16.70295 0.00000 16.70295 0.00000
+ 446 16.90324 0.00000 16.90324 0.00000
+ 447 16.91184 0.00000 16.91184 0.00000
+ 448 16.93377 0.00000 16.93377 0.00000
+ 449 16.95552 0.00000 16.95552 0.00000
+ 450 17.02303 0.00000 17.02303 0.00000
+ 451 17.04384 0.00000 17.04384 0.00000
+ 452 17.05679 0.00000 17.05679 0.00000
+ 453 17.11996 0.00000 17.11996 0.00000
+ 454 17.13670 0.00000 17.13670 0.00000
+ 455 17.15899 0.00000 17.15899 0.00000
+ 456 17.22509 0.00000 17.22509 0.00000
+ 457 17.31818 0.00000 17.31818 0.00000
+ 458 17.32850 0.00000 17.32850 0.00000
+ 459 17.48457 0.00000 17.48457 0.00000
+ 460 17.52590 0.00000 17.52590 0.00000
+ 461 17.52935 0.00000 17.52935 0.00000
+ 462 17.62523 0.00000 17.62523 0.00000
+ 463 17.69623 0.00000 17.69623 0.00000
+
+Fermi level: 7.71203
+
+Gap: 1.150 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.10708 -0.05566 -0.04873
+ 1 Mg 0.01635 0.00276 -0.00903
+ 2 Mg 0.07978 0.08725 -0.05442
+ 3 Mg -0.00209 -0.00035 0.00115
+ 4 Mg 0.08970 -0.07585 0.01658
+ 5 Mg -0.07517 -0.04605 -0.08427
+ 6 Mg -0.06169 -0.03846 0.10630
+ 7 Mg 0.00052 0.00009 -0.00029
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.51110 0.44031 1.04565
+ 10 Mg 0.02052 0.03682 0.11444
+ 11 Mg -0.00614 -0.10599 0.30845
+ 12 Mg -0.30769 -0.05201 0.16986
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.51246 -0.94890 0.63773
+ 15 Mg -0.08156 -0.26727 0.09143
+ 16 Mg -1.00979 -0.69739 -0.20604
+ 17 Mg 0.12862 -0.00629 0.00124
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.12862 0.00629 -0.00124
+ 20 Mg 0.07931 0.16740 0.19491
+ 21 Mg -0.18425 0.22234 0.05531
+ 22 Mg 0.01188 0.09302 -0.07266
+ 23 Mg 0.28537 -0.05672 0.14752
+ 24 Mg -0.28537 0.05672 -0.14752
+ 25 Mg -0.01188 -0.09302 0.07266
+ 26 Mg 0.18425 -0.22234 -0.05531
+ 27 Mg -0.07931 -0.16740 -0.19491
+ 28 Mg -0.00052 -0.00009 0.00029
+ 29 Mg 0.06169 0.03846 -0.10630
+ 30 Mg 0.00000 0.00000 -0.00000
+ 31 Mg 1.00979 0.69739 0.20604
+ 32 Mg 0.08156 0.26727 -0.09143
+ 33 Mg -0.51246 0.94890 -0.63773
+ 34 Mg 0.30769 0.05201 -0.16986
+ 35 Mg 0.00614 0.10599 -0.30845
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg -0.02052 -0.03682 -0.11444
+ 38 Mg 0.51110 -0.44031 -1.04565
+ 39 Mg -0.01635 -0.00276 0.00903
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.07517 0.04605 0.08427
+ 42 Mg -0.08970 0.07585 -0.01658
+ 43 Mg 0.00209 0.00035 -0.00115
+ 44 Mg -0.00000 -0.00000 0.00000
+ 45 Mg -0.07978 -0.08725 0.05442
+ 46 Mg -0.10708 0.05566 0.04873
+ 47 O -0.00000 0.00000 0.00000
+ 48 O -0.03034 0.03989 -0.11855
+ 49 O -0.10918 -0.04682 -0.07613
+ 50 O 0.40415 0.29049 0.03020
+ 51 O -0.30639 0.11001 0.01813
+ 52 O 0.10918 0.04682 0.07613
+ 53 O -0.10528 0.01022 -0.02314
+ 54 O 0.03034 -0.03989 0.11855
+ 55 O 0.00314 -0.01431 -0.00268
+ 56 O -0.03089 -0.03323 0.09831
+ 57 O 0.30639 -0.11001 -0.01813
+ 58 O 0.02910 -0.09462 -0.00318
+ 59 O -0.40415 -0.29049 -0.03020
+ 60 O 0.00349 0.06947 0.08839
+ 61 O -0.00680 0.09838 -0.00913
+ 62 O 0.00761 0.35142 0.12139
+ 63 O 0.16221 0.06399 -0.02567
+ 64 O 0.00016 0.01487 0.00086
+ 65 O 0.09311 -0.02928 0.08390
+ 66 O -0.04257 0.07596 -0.05386
+ 67 O 0.11859 -0.01653 -0.12934
+ 68 O -0.23115 0.42283 -0.28925
+ 69 O 0.03334 -0.10663 -0.06034
+ 70 O -0.05383 -0.07797 -0.06060
+ 71 O 0.25072 -0.17980 -0.39173
+ 72 O 0.17277 0.04017 0.32526
+ 73 O 0.03960 0.11896 0.02008
+ 74 O -0.00342 0.02779 0.13829
+ 75 O -0.11859 0.01653 0.12934
+ 76 O 0.04257 -0.07596 0.05386
+ 77 O -0.00016 -0.01487 -0.00086
+ 78 O -0.16221 -0.06399 0.02567
+ 79 O -0.00761 -0.35142 -0.12139
+ 80 O -0.14032 -0.18551 0.22847
+ 81 O -0.03960 -0.11896 -0.02008
+ 82 O -0.17277 -0.04017 -0.32526
+ 83 O 0.05383 0.07797 0.06060
+ 84 O -0.03334 0.10663 0.06034
+ 85 O 0.23115 -0.42283 0.28925
+ 86 O 0.03089 0.03323 -0.09831
+ 87 O -0.00314 0.01431 0.00268
+ 88 O 0.00342 -0.02779 -0.13829
+ 89 O 0.10528 -0.01022 0.02314
+ 90 O 0.00680 -0.09838 0.00913
+ 91 O -0.00349 -0.06947 -0.08839
+ 92 O 0.14032 0.18551 -0.22847
+ 93 O -0.02910 0.09462 0.00318
+ 94 O -0.09311 0.02928 -0.08390
+ 95 O -0.25072 0.17980 0.39173
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg O
+ O O O
+ MOOMg O O OMg
+ MgO MggMg OMg
+ OOMO O MO
+ OMgMg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.288207 0.147602 7.833144 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.580140 -2.179229 7.117332 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.155688 5.228511 7.817473 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437863 2.905106 7.116427 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.867990 0.150036 7.824605 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.719081 0.587666 6.396741 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.574380 -2.187684 7.116522 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.005540 -1.742169 5.689900 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.038489 5.259404 7.905545 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.570094 5.659754 6.408200 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718782 2.926730 7.040762 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.793284 3.352122 5.656480 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.475835 0.511781 6.452905 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.884766 1.095203 4.964194 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.794704 1.403153 3.543566 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160530 -1.750545 5.688832 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004354 -0.864114 2.850606 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.553569 5.609368 6.343103 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.046775 6.034678 4.958638 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.569902 6.534711 3.552031 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.228852 3.351009 5.655071 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.791401 4.202448 2.884367 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 6.007353 1.018747 4.987408 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.390675 1.518779 3.580800 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.883881 1.944090 2.196336 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.150636 -0.872489 2.849538 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.581796 -0.426975 1.422916 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.232155 6.150305 4.995873 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.552685 6.458254 3.575245 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.038385 7.041677 2.086534 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.230735 4.201336 2.882958 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.718669 4.626728 1.498677 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.007545 1.893704 2.131239 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.475939 2.294054 0.633894 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.736316 -0.435429 1.422107 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156531 6.965792 2.142697 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.569461 7.403422 0.714833 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.875314 4.648351 1.423012 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.593139 2.324946 0.721965 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.725658 7.405856 0.706295 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.309304 -0.155757 4.610868 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.298014 7.716519 3.901642 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.684212 5.103281 4.668533 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.161379 2.612619 3.910507 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.860563 -0.163061 4.637797 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.869636 0.288684 3.198139 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.871854 7.709215 3.928571 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.873248 8.134812 2.491711 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.297153 8.571271 1.074299 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.723928 4.940839 4.628932 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.034828 5.372295 3.192246 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.246762 2.450176 3.870906 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.717836 3.056522 2.487249 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.173559 3.494690 1.057228 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718953 0.289839 3.202494 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.852893 0.716559 1.761124 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.873293 1.161200 0.356569 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.734450 8.149760 2.489755 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.862564 8.575858 1.063341 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.734335 6.404854 8.189365 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.731056 5.606531 3.040893 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.733246 5.806292 1.766071 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.011701 6.236616 0.370418 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.707562 2.949548 2.239964 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.000310 3.485023 1.067628 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.580545 1.309350 8.203267 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.312086 0.711276 1.782223 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.703115 1.148604 0.350074 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.300015 -1.022400 7.476098 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.435842 6.392258 8.182870 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290344 6.836898 6.778314 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718497 7.263619 5.336944 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.442353 5.814099 1.776874 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.856905 6.244108 0.336172 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.437140 4.068435 7.471811 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.574250 1.316842 8.169020 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.170697 1.747165 6.773367 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.706395 1.946927 5.498546 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.859702 -1.017813 7.465139 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.435798 -0.581354 6.047727 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.874635 6.842181 6.757215 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.432186 7.264774 5.341300 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.736109 4.058767 7.482211 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.280386 4.496936 6.052190 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.004902 1.739358 6.762565 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.597377 2.181162 5.347193 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.703001 -0.596303 6.049684 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.729888 4.603909 6.299474 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:09:38 103.921212 -1.92 -0.0000
+iter: 2 16:09:43 103.935047 -3.06 -2.64 -0.0000
+iter: 3 16:09:48 104.008179c -3.36 -2.67 +0.0000
+iter: 4 16:09:53 104.009659c -4.39 -2.91 +0.0000
+iter: 5 16:09:58 104.021115c -3.72 -2.95 +0.0000
+iter: 6 16:10:03 104.016891c -3.93 -3.28 +0.0000
+iter: 7 16:10:08 104.021347c -5.25 -3.29 +0.0000
+iter: 8 16:10:13 104.023313c -4.93 -3.45 +0.0000
+iter: 9 16:10:18 104.023850c -4.86 -3.73 -0.0000
+iter: 10 16:10:23 104.023798c -6.26 -4.00c -0.0000
+iter: 11 16:10:27 104.023859c -5.61 -4.05c -0.0000
+iter: 12 16:10:33 104.023906c -6.63 -4.23c -0.0000
+iter: 13 16:10:38 104.023911c -7.17 -4.50c +0.0000
+iter: 14 16:10:43 104.023909c -7.27 -4.61c +0.0000
+iter: 15 16:10:48 104.023915c -7.58c -4.67c +0.0000
+
+Converged after 15 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1265.963040
+Potential: +1889.243253
+External: +0.000000
+XC: -529.562787
+Entropy (-ST): -0.380496
+Local: +10.496737
+SIC: +0.000000
+--------------------------
+Free energy: +103.833667
+Extrapolated: +104.023915
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.23331 1.00000 -67.23331 1.00000
+ 1 -67.23244 1.00000 -67.23244 1.00000
+ 2 -67.22424 1.00000 -67.22424 1.00000
+ 3 -67.22373 1.00000 -67.22373 1.00000
+ 4 -67.14887 1.00000 -67.14887 1.00000
+ 5 -67.14754 1.00000 -67.14754 1.00000
+ 6 -67.14745 1.00000 -67.14745 1.00000
+ 7 -67.14733 1.00000 -67.14733 1.00000
+ 8 -67.10741 1.00000 -67.10741 1.00000
+ 9 -67.10659 1.00000 -67.10659 1.00000
+ 10 -67.10618 1.00000 -67.10618 1.00000
+ 11 -67.10610 1.00000 -67.10610 1.00000
+ 12 -67.09545 1.00000 -67.09545 1.00000
+ 13 -67.09535 1.00000 -67.09535 1.00000
+ 14 -67.09499 1.00000 -67.09499 1.00000
+ 15 -67.09430 1.00000 -67.09430 1.00000
+ 16 -67.08333 1.00000 -67.08333 1.00000
+ 17 -67.08329 1.00000 -67.08329 1.00000
+ 18 -67.08313 1.00000 -67.08313 1.00000
+ 19 -67.08249 1.00000 -67.08249 1.00000
+ 20 -67.06228 1.00000 -67.06228 1.00000
+ 21 -66.97759 1.00000 -66.97759 1.00000
+ 22 -66.97742 1.00000 -66.97742 1.00000
+ 23 -66.96201 1.00000 -66.96201 1.00000
+ 24 -66.96151 1.00000 -66.96151 1.00000
+ 25 -66.95982 1.00000 -66.95982 1.00000
+ 26 -66.95978 1.00000 -66.95978 1.00000
+ 27 -66.95176 1.00000 -66.95176 1.00000
+ 28 -66.95104 1.00000 -66.95104 1.00000
+ 29 -66.94539 1.00000 -66.94539 1.00000
+ 30 -66.94478 1.00000 -66.94478 1.00000
+ 31 -66.94467 1.00000 -66.94467 1.00000
+ 32 -66.94271 1.00000 -66.94271 1.00000
+ 33 -66.93372 1.00000 -66.93372 1.00000
+ 34 -66.93270 1.00000 -66.93270 1.00000
+ 35 -66.93132 1.00000 -66.93132 1.00000
+ 36 -66.93124 1.00000 -66.93124 1.00000
+ 37 -66.91951 1.00000 -66.91951 1.00000
+ 38 -66.91917 1.00000 -66.91917 1.00000
+ 39 -66.74199 1.00000 -66.74199 1.00000
+ 40 -66.74126 1.00000 -66.74126 1.00000
+ 41 -66.59326 1.00000 -66.59326 1.00000
+ 42 -66.59310 1.00000 -66.59310 1.00000
+ 43 -66.59290 1.00000 -66.59290 1.00000
+ 44 -66.59217 1.00000 -66.59217 1.00000
+ 45 -66.53379 1.00000 -66.53379 1.00000
+ 46 -66.53369 1.00000 -66.53369 1.00000
+ 47 -33.99546 1.00000 -33.99546 1.00000
+ 48 -33.98052 1.00000 -33.98052 1.00000
+ 49 -33.97817 1.00000 -33.97817 1.00000
+ 50 -33.97536 1.00000 -33.97536 1.00000
+ 51 -33.97382 1.00000 -33.97382 1.00000
+ 52 -33.96778 1.00000 -33.96778 1.00000
+ 53 -33.96762 1.00000 -33.96762 1.00000
+ 54 -33.96408 1.00000 -33.96408 1.00000
+ 55 -33.95867 1.00000 -33.95867 1.00000
+ 56 -33.95588 1.00000 -33.95588 1.00000
+ 57 -33.94776 1.00000 -33.94776 1.00000
+ 58 -33.94511 1.00000 -33.94511 1.00000
+ 59 -33.90108 1.00000 -33.90108 1.00000
+ 60 -33.89704 1.00000 -33.89704 1.00000
+ 61 -33.89423 1.00000 -33.89423 1.00000
+ 62 -33.89244 1.00000 -33.89244 1.00000
+ 63 -33.88912 1.00000 -33.88912 1.00000
+ 64 -33.88818 1.00000 -33.88818 1.00000
+ 65 -33.88325 1.00000 -33.88325 1.00000
+ 66 -33.87989 1.00000 -33.87989 1.00000
+ 67 -33.87813 1.00000 -33.87813 1.00000
+ 68 -33.87650 1.00000 -33.87650 1.00000
+ 69 -33.87358 1.00000 -33.87358 1.00000
+ 70 -33.87106 1.00000 -33.87106 1.00000
+ 71 -33.86755 1.00000 -33.86755 1.00000
+ 72 -33.86600 1.00000 -33.86600 1.00000
+ 73 -33.85357 1.00000 -33.85357 1.00000
+ 74 -33.85260 1.00000 -33.85260 1.00000
+ 75 -33.84928 1.00000 -33.84928 1.00000
+ 76 -33.84885 1.00000 -33.84885 1.00000
+ 77 -33.84267 1.00000 -33.84267 1.00000
+ 78 -33.84257 1.00000 -33.84257 1.00000
+ 79 -33.84209 1.00000 -33.84209 1.00000
+ 80 -33.84087 1.00000 -33.84087 1.00000
+ 81 -33.83947 1.00000 -33.83947 1.00000
+ 82 -33.83858 1.00000 -33.83858 1.00000
+ 83 -33.83820 1.00000 -33.83820 1.00000
+ 84 -33.83815 1.00000 -33.83815 1.00000
+ 85 -33.83584 1.00000 -33.83584 1.00000
+ 86 -33.83394 1.00000 -33.83394 1.00000
+ 87 -33.83140 1.00000 -33.83140 1.00000
+ 88 -33.82993 1.00000 -33.82993 1.00000
+ 89 -33.82959 1.00000 -33.82959 1.00000
+ 90 -33.82795 1.00000 -33.82795 1.00000
+ 91 -33.82739 1.00000 -33.82739 1.00000
+ 92 -33.82436 1.00000 -33.82436 1.00000
+ 93 -33.82263 1.00000 -33.82263 1.00000
+ 94 -33.82123 1.00000 -33.82123 1.00000
+ 95 -33.81881 1.00000 -33.81881 1.00000
+ 96 -33.81857 1.00000 -33.81857 1.00000
+ 97 -33.81807 1.00000 -33.81807 1.00000
+ 98 -33.81620 1.00000 -33.81620 1.00000
+ 99 -33.81386 1.00000 -33.81386 1.00000
+ 100 -33.81322 1.00000 -33.81322 1.00000
+ 101 -33.81264 1.00000 -33.81264 1.00000
+ 102 -33.81201 1.00000 -33.81201 1.00000
+ 103 -33.80693 1.00000 -33.80693 1.00000
+ 104 -33.80653 1.00000 -33.80653 1.00000
+ 105 -33.80176 1.00000 -33.80176 1.00000
+ 106 -33.80150 1.00000 -33.80150 1.00000
+ 107 -33.79891 1.00000 -33.79891 1.00000
+ 108 -33.79766 1.00000 -33.79766 1.00000
+ 109 -33.79430 1.00000 -33.79430 1.00000
+ 110 -33.74099 1.00000 -33.74099 1.00000
+ 111 -33.73768 1.00000 -33.73768 1.00000
+ 112 -33.72687 1.00000 -33.72687 1.00000
+ 113 -33.72606 1.00000 -33.72606 1.00000
+ 114 -33.71598 1.00000 -33.71598 1.00000
+ 115 -33.71557 1.00000 -33.71557 1.00000
+ 116 -33.71491 1.00000 -33.71491 1.00000
+ 117 -33.71167 1.00000 -33.71167 1.00000
+ 118 -33.70751 1.00000 -33.70751 1.00000
+ 119 -33.70549 1.00000 -33.70549 1.00000
+ 120 -33.70507 1.00000 -33.70507 1.00000
+ 121 -33.70409 1.00000 -33.70409 1.00000
+ 122 -33.70386 1.00000 -33.70386 1.00000
+ 123 -33.69065 1.00000 -33.69065 1.00000
+ 124 -33.69059 1.00000 -33.69059 1.00000
+ 125 -33.69019 1.00000 -33.69019 1.00000
+ 126 -33.68844 1.00000 -33.68844 1.00000
+ 127 -33.68772 1.00000 -33.68772 1.00000
+ 128 -33.68696 1.00000 -33.68696 1.00000
+ 129 -33.68505 1.00000 -33.68505 1.00000
+ 130 -33.68461 1.00000 -33.68461 1.00000
+ 131 -33.68448 1.00000 -33.68448 1.00000
+ 132 -33.68362 1.00000 -33.68362 1.00000
+ 133 -33.68263 1.00000 -33.68263 1.00000
+ 134 -33.68136 1.00000 -33.68136 1.00000
+ 135 -33.68117 1.00000 -33.68117 1.00000
+ 136 -33.68024 1.00000 -33.68024 1.00000
+ 137 -33.67958 1.00000 -33.67958 1.00000
+ 138 -33.67866 1.00000 -33.67866 1.00000
+ 139 -33.67826 1.00000 -33.67826 1.00000
+ 140 -33.67783 1.00000 -33.67783 1.00000
+ 141 -33.67660 1.00000 -33.67660 1.00000
+ 142 -33.67555 1.00000 -33.67555 1.00000
+ 143 -33.67507 1.00000 -33.67507 1.00000
+ 144 -33.67217 1.00000 -33.67217 1.00000
+ 145 -33.67150 1.00000 -33.67150 1.00000
+ 146 -33.67048 1.00000 -33.67048 1.00000
+ 147 -33.66948 1.00000 -33.66948 1.00000
+ 148 -33.66612 1.00000 -33.66612 1.00000
+ 149 -33.66577 1.00000 -33.66577 1.00000
+ 150 -33.66317 1.00000 -33.66317 1.00000
+ 151 -33.66197 1.00000 -33.66197 1.00000
+ 152 -33.66130 1.00000 -33.66130 1.00000
+ 153 -33.65777 1.00000 -33.65777 1.00000
+ 154 -33.65296 1.00000 -33.65296 1.00000
+ 155 -33.65107 1.00000 -33.65107 1.00000
+ 156 -33.65075 1.00000 -33.65075 1.00000
+ 157 -33.64743 1.00000 -33.64743 1.00000
+ 158 -33.64200 1.00000 -33.64200 1.00000
+ 159 -33.64196 1.00000 -33.64196 1.00000
+ 160 -33.63644 1.00000 -33.63644 1.00000
+ 161 -33.62962 1.00000 -33.62962 1.00000
+ 162 -33.62150 1.00000 -33.62150 1.00000
+ 163 -33.62060 1.00000 -33.62060 1.00000
+ 164 -33.47656 1.00000 -33.47656 1.00000
+ 165 -33.47574 1.00000 -33.47574 1.00000
+ 166 -33.47533 1.00000 -33.47533 1.00000
+ 167 -33.47411 1.00000 -33.47411 1.00000
+ 168 -33.47375 1.00000 -33.47375 1.00000
+ 169 -33.47365 1.00000 -33.47365 1.00000
+ 170 -33.33770 1.00000 -33.33770 1.00000
+ 171 -33.33763 1.00000 -33.33763 1.00000
+ 172 -33.33708 1.00000 -33.33708 1.00000
+ 173 -33.33684 1.00000 -33.33684 1.00000
+ 174 -33.33664 1.00000 -33.33664 1.00000
+ 175 -33.33606 1.00000 -33.33606 1.00000
+ 176 -33.33587 1.00000 -33.33587 1.00000
+ 177 -33.33576 1.00000 -33.33576 1.00000
+ 178 -33.31466 1.00000 -33.31466 1.00000
+ 179 -33.31398 1.00000 -33.31398 1.00000
+ 180 -33.31351 1.00000 -33.31351 1.00000
+ 181 -33.31304 1.00000 -33.31304 1.00000
+ 182 -33.27918 1.00000 -33.27918 1.00000
+ 183 -33.27905 1.00000 -33.27905 1.00000
+ 184 -33.27864 1.00000 -33.27864 1.00000
+ 185 -33.27687 1.00000 -33.27687 1.00000
+ 186 -33.25379 1.00000 -33.25379 1.00000
+ 187 -33.25363 1.00000 -33.25363 1.00000
+ 188 -14.56951 1.00000 -14.56951 1.00000
+ 189 -14.11197 1.00000 -14.11197 1.00000
+ 190 -14.10244 1.00000 -14.10244 1.00000
+ 191 -14.09467 1.00000 -14.09467 1.00000
+ 192 -14.04776 1.00000 -14.04776 1.00000
+ 193 -14.00994 1.00000 -14.00994 1.00000
+ 194 -13.97493 1.00000 -13.97493 1.00000
+ 195 -13.96900 1.00000 -13.96900 1.00000
+ 196 -13.89384 1.00000 -13.89384 1.00000
+ 197 -13.86985 1.00000 -13.86985 1.00000
+ 198 -13.81163 1.00000 -13.81163 1.00000
+ 199 -13.80159 1.00000 -13.80159 1.00000
+ 200 -13.72992 1.00000 -13.72992 1.00000
+ 201 -13.70620 1.00000 -13.70620 1.00000
+ 202 -13.68313 1.00000 -13.68313 1.00000
+ 203 -13.68053 1.00000 -13.68053 1.00000
+ 204 -13.66756 1.00000 -13.66756 1.00000
+ 205 -13.63417 1.00000 -13.63417 1.00000
+ 206 -13.61183 1.00000 -13.61183 1.00000
+ 207 -13.59169 1.00000 -13.59169 1.00000
+ 208 -13.55561 1.00000 -13.55561 1.00000
+ 209 -13.53456 1.00000 -13.53456 1.00000
+ 210 -13.49725 1.00000 -13.49725 1.00000
+ 211 -13.49220 1.00000 -13.49220 1.00000
+ 212 -13.44421 1.00000 -13.44421 1.00000
+ 213 -13.41788 1.00000 -13.41788 1.00000
+ 214 -13.40785 1.00000 -13.40785 1.00000
+ 215 -13.39797 1.00000 -13.39797 1.00000
+ 216 -13.38625 1.00000 -13.38625 1.00000
+ 217 -13.37095 1.00000 -13.37095 1.00000
+ 218 -13.36972 1.00000 -13.36972 1.00000
+ 219 -13.35804 1.00000 -13.35804 1.00000
+ 220 -13.34907 1.00000 -13.34907 1.00000
+ 221 -13.33574 1.00000 -13.33574 1.00000
+ 222 -13.31875 1.00000 -13.31875 1.00000
+ 223 -13.31737 1.00000 -13.31737 1.00000
+ 224 -13.31311 1.00000 -13.31311 1.00000
+ 225 -13.26907 1.00000 -13.26907 1.00000
+ 226 -13.25181 1.00000 -13.25181 1.00000
+ 227 -13.24998 1.00000 -13.24998 1.00000
+ 228 -13.24732 1.00000 -13.24732 1.00000
+ 229 -13.21988 1.00000 -13.21988 1.00000
+ 230 -13.20664 1.00000 -13.20664 1.00000
+ 231 -12.96062 1.00000 -12.96062 1.00000
+ 232 -12.94384 1.00000 -12.94384 1.00000
+ 233 -12.92516 1.00000 -12.92516 1.00000
+ 234 -12.89146 1.00000 -12.89146 1.00000
+ 235 -12.89037 1.00000 -12.89037 1.00000
+ 236 -11.71040 1.00000 -11.71040 1.00000
+ 237 0.24884 1.00000 0.24884 1.00000
+ 238 0.24994 1.00000 0.24994 1.00000
+ 239 0.25785 1.00000 0.25785 1.00000
+ 240 0.41114 1.00000 0.41114 1.00000
+ 241 0.69080 1.00000 0.69080 1.00000
+ 242 0.69712 1.00000 0.69712 1.00000
+ 243 0.70166 1.00000 0.70166 1.00000
+ 244 1.18766 1.00000 1.18766 1.00000
+ 245 1.19420 1.00000 1.19420 1.00000
+ 246 1.21430 1.00000 1.21430 1.00000
+ 247 1.21601 1.00000 1.21601 1.00000
+ 248 1.27910 1.00000 1.27910 1.00000
+ 249 1.33534 1.00000 1.33534 1.00000
+ 250 1.33752 1.00000 1.33752 1.00000
+ 251 1.34209 1.00000 1.34209 1.00000
+ 252 1.37243 1.00000 1.37243 1.00000
+ 253 1.38048 1.00000 1.38048 1.00000
+ 254 1.39220 1.00000 1.39220 1.00000
+ 255 1.42552 1.00000 1.42552 1.00000
+ 256 1.43074 1.00000 1.43074 1.00000
+ 257 1.45317 1.00000 1.45317 1.00000
+ 258 1.45845 1.00000 1.45845 1.00000
+ 259 1.47920 1.00000 1.47920 1.00000
+ 260 1.49250 1.00000 1.49250 1.00000
+ 261 1.50447 1.00000 1.50447 1.00000
+ 262 1.54556 1.00000 1.54556 1.00000
+ 263 1.56038 1.00000 1.56038 1.00000
+ 264 1.58223 1.00000 1.58223 1.00000
+ 265 1.65152 1.00000 1.65152 1.00000
+ 266 1.66017 1.00000 1.66017 1.00000
+ 267 1.67016 1.00000 1.67016 1.00000
+ 268 1.70717 1.00000 1.70717 1.00000
+ 269 1.77520 1.00000 1.77520 1.00000
+ 270 1.81901 1.00000 1.81901 1.00000
+ 271 2.00095 1.00000 2.00095 1.00000
+ 272 2.03523 1.00000 2.03523 1.00000
+ 273 2.06355 1.00000 2.06355 1.00000
+ 274 2.07854 1.00000 2.07854 1.00000
+ 275 2.08814 1.00000 2.08814 1.00000
+ 276 2.08839 1.00000 2.08839 1.00000
+ 277 2.26662 1.00000 2.26662 1.00000
+ 278 2.28705 1.00000 2.28705 1.00000
+ 279 2.34484 1.00000 2.34484 1.00000
+ 280 2.37774 1.00000 2.37774 1.00000
+ 281 2.40297 1.00000 2.40297 1.00000
+ 282 2.40622 1.00000 2.40622 1.00000
+ 283 2.44147 1.00000 2.44147 1.00000
+ 284 2.46579 1.00000 2.46579 1.00000
+ 285 2.54174 1.00000 2.54174 1.00000
+ 286 2.54873 1.00000 2.54873 1.00000
+ 287 2.62407 1.00000 2.62407 1.00000
+ 288 2.64968 1.00000 2.64968 1.00000
+ 289 2.66118 1.00000 2.66118 1.00000
+ 290 2.67797 1.00000 2.67797 1.00000
+ 291 2.72868 1.00000 2.72868 1.00000
+ 292 2.77072 1.00000 2.77072 1.00000
+ 293 2.89013 1.00000 2.89013 1.00000
+ 294 2.89406 1.00000 2.89406 1.00000
+ 295 2.91252 1.00000 2.91252 1.00000
+ 296 2.96913 1.00000 2.96913 1.00000
+ 297 3.03857 1.00000 3.03857 1.00000
+ 298 3.09813 1.00000 3.09813 1.00000
+ 299 3.21949 1.00000 3.21949 1.00000
+ 300 3.24580 1.00000 3.24580 1.00000
+ 301 3.31886 1.00000 3.31886 1.00000
+ 302 3.32659 1.00000 3.32659 1.00000
+ 303 3.38336 1.00000 3.38336 1.00000
+ 304 3.44572 1.00000 3.44572 1.00000
+ 305 3.48480 1.00000 3.48480 1.00000
+ 306 3.51650 1.00000 3.51650 1.00000
+ 307 3.67568 1.00000 3.67568 1.00000
+ 308 3.85146 1.00000 3.85146 1.00000
+ 309 3.85509 1.00000 3.85509 1.00000
+ 310 3.90506 1.00000 3.90506 1.00000
+ 311 3.94505 1.00000 3.94505 1.00000
+ 312 3.95317 1.00000 3.95317 1.00000
+ 313 3.98399 1.00000 3.98399 1.00000
+ 314 3.99464 1.00000 3.99464 1.00000
+ 315 4.00864 1.00000 4.00864 1.00000
+ 316 4.04346 1.00000 4.04346 1.00000
+ 317 4.06311 1.00000 4.06311 1.00000
+ 318 4.09524 1.00000 4.09524 1.00000
+ 319 4.11026 1.00000 4.11026 1.00000
+ 320 4.11412 1.00000 4.11412 1.00000
+ 321 4.13300 1.00000 4.13300 1.00000
+ 322 4.15575 1.00000 4.15575 1.00000
+ 323 4.16592 1.00000 4.16592 1.00000
+ 324 4.17399 1.00000 4.17399 1.00000
+ 325 4.18339 1.00000 4.18339 1.00000
+ 326 4.21455 1.00000 4.21455 1.00000
+ 327 4.22744 1.00000 4.22744 1.00000
+ 328 4.22997 1.00000 4.22997 1.00000
+ 329 4.25304 1.00000 4.25304 1.00000
+ 330 4.26904 1.00000 4.26904 1.00000
+ 331 4.26945 1.00000 4.26945 1.00000
+ 332 4.27600 1.00000 4.27600 1.00000
+ 333 4.28689 1.00000 4.28689 1.00000
+ 334 4.31672 1.00000 4.31672 1.00000
+ 335 4.34068 1.00000 4.34068 1.00000
+ 336 4.34645 1.00000 4.34645 1.00000
+ 337 4.36446 1.00000 4.36446 1.00000
+ 338 4.38200 1.00000 4.38200 1.00000
+ 339 4.40247 1.00000 4.40247 1.00000
+ 340 4.40605 1.00000 4.40605 1.00000
+ 341 4.41862 1.00000 4.41862 1.00000
+ 342 4.44976 1.00000 4.44976 1.00000
+ 343 4.45006 1.00000 4.45006 1.00000
+ 344 4.50175 1.00000 4.50175 1.00000
+ 345 4.52446 1.00000 4.52446 1.00000
+ 346 4.58537 1.00000 4.58537 1.00000
+ 347 4.58860 1.00000 4.58860 1.00000
+ 348 4.60831 1.00000 4.60831 1.00000
+ 349 4.63122 1.00000 4.63122 1.00000
+ 350 4.63967 1.00000 4.63967 1.00000
+ 351 4.67186 1.00000 4.67186 1.00000
+ 352 4.67434 1.00000 4.67434 1.00000
+ 353 4.67810 1.00000 4.67810 1.00000
+ 354 4.71457 1.00000 4.71457 1.00000
+ 355 4.72299 1.00000 4.72299 1.00000
+ 356 4.74863 1.00000 4.74863 1.00000
+ 357 4.78087 1.00000 4.78087 1.00000
+ 358 4.80380 1.00000 4.80380 1.00000
+ 359 4.81797 1.00000 4.81797 1.00000
+ 360 4.82006 1.00000 4.82006 1.00000
+ 361 4.83314 1.00000 4.83314 1.00000
+ 362 4.85327 1.00000 4.85327 1.00000
+ 363 4.87558 1.00000 4.87558 1.00000
+ 364 4.88887 1.00000 4.88887 1.00000
+ 365 4.91864 1.00000 4.91864 1.00000
+ 366 4.92536 1.00000 4.92536 1.00000
+ 367 4.95956 1.00000 4.95956 1.00000
+ 368 4.99601 1.00000 4.99601 1.00000
+ 369 5.03141 1.00000 5.03141 1.00000
+ 370 5.03633 1.00000 5.03633 1.00000
+ 371 5.07385 1.00000 5.07385 1.00000
+ 372 5.10081 1.00000 5.10081 1.00000
+ 373 5.15087 1.00000 5.15087 1.00000
+ 374 5.24588 1.00000 5.24588 1.00000
+ 375 5.25510 1.00000 5.25510 1.00000
+ 376 5.25662 1.00000 5.25662 1.00000
+ 377 5.32766 1.00000 5.32766 1.00000
+ 378 5.33894 1.00000 5.33894 1.00000
+ 379 5.36187 1.00000 5.36187 1.00000
+ 380 5.38287 1.00000 5.38287 1.00000
+ 381 7.41402 0.71006 7.41402 0.71006
+ 382 7.43847 0.65728 7.43847 0.65728
+ 383 7.44922 0.63266 7.44922 0.63266
+ 384 8.79799 0.00000 8.79799 0.00000
+ 385 11.72587 0.00000 11.72587 0.00000
+ 386 11.81417 0.00000 11.81417 0.00000
+ 387 12.33874 0.00000 12.33874 0.00000
+ 388 12.45829 0.00000 12.45829 0.00000
+ 389 12.49173 0.00000 12.49173 0.00000
+ 390 12.50329 0.00000 12.50329 0.00000
+ 391 12.58100 0.00000 12.58100 0.00000
+ 392 12.62988 0.00000 12.62988 0.00000
+ 393 12.67558 0.00000 12.67558 0.00000
+ 394 12.68698 0.00000 12.68698 0.00000
+ 395 12.74299 0.00000 12.74299 0.00000
+ 396 12.84679 0.00000 12.84679 0.00000
+ 397 13.13073 0.00000 13.13073 0.00000
+ 398 13.18477 0.00000 13.18477 0.00000
+ 399 13.30243 0.00000 13.30243 0.00000
+ 400 13.39173 0.00000 13.39173 0.00000
+ 401 13.92249 0.00000 13.92249 0.00000
+ 402 13.96902 0.00000 13.96902 0.00000
+ 403 14.00999 0.00000 14.00999 0.00000
+ 404 14.04511 0.00000 14.04511 0.00000
+ 405 14.10738 0.00000 14.10738 0.00000
+ 406 14.13174 0.00000 14.13174 0.00000
+ 407 14.28828 0.00000 14.28828 0.00000
+ 408 14.50909 0.00000 14.50909 0.00000
+ 409 14.57146 0.00000 14.57146 0.00000
+ 410 14.57719 0.00000 14.57719 0.00000
+ 411 14.64315 0.00000 14.64315 0.00000
+ 412 14.64365 0.00000 14.64365 0.00000
+ 413 14.72210 0.00000 14.72210 0.00000
+ 414 14.74695 0.00000 14.74695 0.00000
+ 415 14.77838 0.00000 14.77838 0.00000
+ 416 14.98187 0.00000 14.98187 0.00000
+ 417 15.00068 0.00000 15.00068 0.00000
+ 418 15.07097 0.00000 15.07097 0.00000
+ 419 15.15681 0.00000 15.15681 0.00000
+ 420 15.19168 0.00000 15.19168 0.00000
+ 421 15.33243 0.00000 15.33243 0.00000
+ 422 15.33962 0.00000 15.33962 0.00000
+ 423 15.37798 0.00000 15.37798 0.00000
+ 424 15.43319 0.00000 15.43319 0.00000
+ 425 15.52524 0.00000 15.52524 0.00000
+ 426 15.53114 0.00000 15.53114 0.00000
+ 427 15.64081 0.00000 15.64081 0.00000
+ 428 15.64169 0.00000 15.64169 0.00000
+ 429 15.69488 0.00000 15.69488 0.00000
+ 430 15.72850 0.00000 15.72850 0.00000
+ 431 15.76762 0.00000 15.76762 0.00000
+ 432 15.84418 0.00000 15.84418 0.00000
+ 433 15.90195 0.00000 15.90195 0.00000
+ 434 15.92892 0.00000 15.92892 0.00000
+ 435 16.08376 0.00000 16.08376 0.00000
+ 436 16.16753 0.00000 16.16753 0.00000
+ 437 16.30377 0.00000 16.30377 0.00000
+ 438 16.33101 0.00000 16.33101 0.00000
+ 439 16.38252 0.00000 16.38252 0.00000
+ 440 16.42323 0.00000 16.42323 0.00000
+ 441 16.43744 0.00000 16.43744 0.00000
+ 442 16.46217 0.00000 16.46217 0.00000
+ 443 16.60875 0.00000 16.60875 0.00000
+ 444 16.65225 0.00000 16.65225 0.00000
+ 445 16.68266 0.00000 16.68266 0.00000
+ 446 16.79480 0.00000 16.79480 0.00000
+ 447 16.84903 0.00000 16.84903 0.00000
+ 448 16.87751 0.00000 16.87751 0.00000
+ 449 16.90067 0.00000 16.90067 0.00000
+ 450 16.98548 0.00000 16.98548 0.00000
+ 451 17.01890 0.00000 17.01890 0.00000
+ 452 17.04859 0.00000 17.04859 0.00000
+ 453 17.08966 0.00000 17.08966 0.00000
+ 454 17.12943 0.00000 17.12943 0.00000
+ 455 17.13920 0.00000 17.13920 0.00000
+ 456 17.24491 0.00000 17.24491 0.00000
+ 457 17.37064 0.00000 17.37064 0.00000
+ 458 17.40091 0.00000 17.40091 0.00000
+ 459 17.40470 0.00000 17.40470 0.00000
+ 460 17.48067 0.00000 17.48067 0.00000
+ 461 17.56945 0.00000 17.56945 0.00000
+ 462 17.64793 0.00000 17.64793 0.00000
+ 463 17.67771 0.00000 17.67772 0.00000
+
+Fermi level: 7.50359
+
+Gap: 1.349 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.11882 0.12688 0.18863
+ 1 Mg -0.11831 -0.02000 0.06531
+ 2 Mg -0.06462 -0.11772 -0.21855
+ 3 Mg -0.01326 -0.00224 0.00732
+ 4 Mg 0.14807 0.21215 -0.10390
+ 5 Mg 0.04209 0.23732 -0.12144
+ 6 Mg -0.04177 -0.17582 -0.12195
+ 7 Mg 0.09760 0.01650 -0.05388
+ 8 Mg 0.00000 -0.00000 0.00000
+ 9 Mg -0.01659 -0.04889 0.01157
+ 10 Mg 0.18178 -0.19948 -0.00215
+ 11 Mg -0.01073 -0.05383 0.15732
+ 12 Mg -0.18135 -0.03065 0.10012
+ 13 Mg -0.00000 0.00000 0.00000
+ 14 Mg 0.02856 -0.03592 0.04073
+ 15 Mg -0.00876 -0.10680 0.06346
+ 16 Mg -0.03027 0.04097 0.01430
+ 17 Mg -0.03552 -0.17477 -0.12540
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.03552 0.17477 0.12540
+ 20 Mg 0.02308 0.04387 0.05524
+ 21 Mg -0.08401 0.09112 -0.01225
+ 22 Mg 0.21386 -0.15097 -0.09591
+ 23 Mg 0.14929 -0.02679 0.06898
+ 24 Mg -0.14929 0.02679 -0.06898
+ 25 Mg -0.21386 0.15097 0.09591
+ 26 Mg 0.08401 -0.09112 0.01225
+ 27 Mg -0.02308 -0.04387 -0.05524
+ 28 Mg -0.09760 -0.01650 0.05388
+ 29 Mg 0.04177 0.17582 0.12195
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg 0.03027 -0.04097 -0.01430
+ 32 Mg 0.00876 0.10680 -0.06346
+ 33 Mg -0.02856 0.03592 -0.04073
+ 34 Mg 0.18135 0.03065 -0.10012
+ 35 Mg 0.01073 0.05383 -0.15732
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg -0.18178 0.19948 0.00215
+ 38 Mg 0.01659 0.04889 -0.01157
+ 39 Mg 0.11831 0.02000 -0.06531
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.04209 -0.23732 0.12144
+ 42 Mg -0.14807 -0.21215 0.10390
+ 43 Mg 0.01326 0.00224 -0.00732
+ 44 Mg 0.00000 -0.00000 0.00000
+ 45 Mg 0.06462 0.11772 0.21855
+ 46 Mg -0.11882 -0.12688 -0.18863
+ 47 O 0.00000 0.00000 0.00000
+ 48 O 0.14392 -0.16114 -0.04946
+ 49 O 0.09860 0.17135 -0.06850
+ 50 O -0.32878 -0.14572 -0.05099
+ 51 O -0.09564 -0.02124 -0.00833
+ 52 O -0.09860 -0.17135 0.06850
+ 53 O -0.31738 -0.21739 -0.09848
+ 54 O -0.14392 0.16114 0.04946
+ 55 O -0.04268 0.07599 0.01754
+ 56 O -0.13226 0.14139 0.34671
+ 57 O 0.09564 0.02124 0.00833
+ 58 O 0.21316 0.06462 -0.00572
+ 59 O 0.32878 0.14572 0.05099
+ 60 O -0.17489 -0.05613 -0.01605
+ 61 O 0.12770 -0.00700 -0.18245
+ 62 O -0.01467 0.08319 -0.00111
+ 63 O -0.03222 -0.11054 -0.12042
+ 64 O -0.01660 -0.08602 0.01519
+ 65 O 0.07206 0.19765 -0.06978
+ 66 O -0.16465 0.32117 -0.19991
+ 67 O 0.05558 0.11448 0.10752
+ 68 O 0.14902 -0.23188 0.19893
+ 69 O -0.13827 0.08591 -0.15720
+ 70 O -0.08839 0.01163 0.16139
+ 71 O -0.15911 0.06325 0.32034
+ 72 O 0.05570 -0.04253 0.08788
+ 73 O 0.08282 -0.09528 0.18781
+ 74 O 0.14948 -0.12942 -0.06845
+ 75 O -0.05558 -0.11448 -0.10752
+ 76 O 0.16465 -0.32117 0.19991
+ 77 O 0.01660 0.08602 -0.01519
+ 78 O 0.03222 0.11054 0.12042
+ 79 O 0.01467 -0.08319 0.00111
+ 80 O -0.04631 -0.00275 0.08669
+ 81 O -0.08282 0.09528 -0.18781
+ 82 O -0.05570 0.04253 -0.08788
+ 83 O 0.08839 -0.01163 -0.16139
+ 84 O 0.13827 -0.08591 0.15720
+ 85 O -0.14902 0.23188 -0.19893
+ 86 O 0.13226 -0.14139 -0.34671
+ 87 O 0.04268 -0.07599 -0.01754
+ 88 O -0.14948 0.12942 0.06845
+ 89 O 0.31738 0.21739 0.09848
+ 90 O -0.12770 0.00700 0.18245
+ 91 O 0.17489 0.05613 0.01605
+ 92 O 0.04631 0.00275 -0.08669
+ 93 O -0.21316 -0.06462 0.00572
+ 94 O -0.07206 -0.19765 0.06978
+ 95 O 0.15911 -0.06325 -0.32034
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg O
+ O O O
+ MOOMg O O OMg
+ MgO MggMg OMg
+ OOMO O MO
+ OMgMg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.286642 0.149182 7.835467 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.581678 -2.179489 7.118181 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156429 5.227071 7.814695 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438038 2.905077 7.116523 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.869926 0.152667 7.823322 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718648 0.590644 6.395165 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.573800 -2.189885 7.115037 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.006709 -1.741972 5.689255 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.038425 5.258563 7.905124 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.567818 5.657234 6.408280 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718620 2.925033 7.046129 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.798669 3.351211 5.659453 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.475939 0.511777 6.453092 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.883618 1.090536 4.965843 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.794538 1.404032 3.543859 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160148 -1.752713 5.687238 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003972 -0.861946 2.852201 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.554879 5.612190 6.346340 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.043652 6.038624 4.959347 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.567205 6.532863 3.550756 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.233808 3.350177 5.657614 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.796357 4.203280 2.881825 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 6.004656 1.020594 4.988682 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.393799 1.514834 3.580092 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.882571 1.941268 2.193099 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.149467 -0.872687 2.850183 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.582376 -0.424773 1.424401 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.231988 6.149425 4.995579 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.553833 6.462922 3.573595 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.038488 7.041681 2.086347 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.236120 4.202246 2.879985 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.718830 4.628424 1.493310 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.005268 1.896224 2.131159 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.475876 2.294895 0.634315 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.737854 -0.435170 1.421258 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156098 6.962814 2.144273 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.567525 7.400791 0.716116 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.875488 4.648381 1.422916 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.593880 2.326387 0.724744 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.724093 7.404276 0.703971 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.310807 -0.157532 4.610429 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.299107 7.718178 3.900954 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.672804 5.096716 4.666534 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.159233 2.612615 3.910537 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.861657 -0.164721 4.638484 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.865215 0.285749 3.196864 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.873357 7.710990 3.929010 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.872708 8.135836 2.491918 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.295254 8.573137 1.079063 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.721782 4.940842 4.628902 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.037167 5.373079 3.192512 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.235353 2.456742 3.872904 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.715989 3.055666 2.487344 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.174707 3.494496 1.055037 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718754 0.291774 3.202727 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.853215 0.715494 1.760013 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.873111 1.160054 0.356760 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.735115 8.151902 2.488997 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.864827 8.580282 1.060597 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.734824 6.405948 8.190384 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.736672 5.596914 3.048121 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.734570 5.807397 1.764222 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.010482 6.236953 0.372016 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.701848 2.953220 2.251415 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.001442 3.484554 1.069535 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.581695 1.308216 8.205212 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.313622 0.710061 1.781459 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.702626 1.147510 0.349055 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.302278 -1.026825 7.478842 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.435661 6.393404 8.182678 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290666 6.837964 6.779425 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718696 7.261684 5.336712 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.441254 5.813554 1.778635 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.855755 6.245241 0.334226 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.436008 4.068903 7.469903 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.573031 1.316504 8.167423 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.172020 1.746061 6.775217 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.700779 1.956543 5.491317 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.857804 -1.019680 7.460375 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.435257 -0.582378 6.047521 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.876172 6.843396 6.757980 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.427765 7.267709 5.342575 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.737257 4.058961 7.484402 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.278539 4.497791 6.052095 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.003803 1.739903 6.760803 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.599717 2.180379 5.346927 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.702336 -0.598445 6.050442 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.735602 4.600238 6.288024 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:10:57 103.967600 -3.69 +0.0000
+iter: 2 16:11:02 103.967554 -4.79 -3.53 +0.0000
+iter: 3 16:11:07 103.968071c -5.54 -3.56 -0.0000
+iter: 4 16:11:12 103.968292c -5.63 -3.71 -0.0000
+iter: 5 16:11:17 103.968324c -6.02 -3.93 -0.0000
+iter: 6 16:11:22 103.968372c -6.65 -4.12c -0.0000
+iter: 7 16:11:27 103.968376c -7.49c -4.34c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1267.055693
+Potential: +1890.077746
+External: +0.000000
+XC: -529.393547
+Entropy (-ST): -0.380440
+Local: +10.530090
+SIC: +0.000000
+--------------------------
+Free energy: +103.778156
+Extrapolated: +103.968376
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.21438 1.00000 -67.21438 1.00000
+ 1 -67.21351 1.00000 -67.21351 1.00000
+ 2 -67.20542 1.00000 -67.20542 1.00000
+ 3 -67.20491 1.00000 -67.20491 1.00000
+ 4 -67.14527 1.00000 -67.14527 1.00000
+ 5 -67.14395 1.00000 -67.14395 1.00000
+ 6 -67.14386 1.00000 -67.14386 1.00000
+ 7 -67.14373 1.00000 -67.14373 1.00000
+ 8 -67.11404 1.00000 -67.11404 1.00000
+ 9 -67.11323 1.00000 -67.11323 1.00000
+ 10 -67.11283 1.00000 -67.11283 1.00000
+ 11 -67.11275 1.00000 -67.11275 1.00000
+ 12 -67.10238 1.00000 -67.10238 1.00000
+ 13 -67.10230 1.00000 -67.10230 1.00000
+ 14 -67.10195 1.00000 -67.10195 1.00000
+ 15 -67.10127 1.00000 -67.10127 1.00000
+ 16 -67.08649 1.00000 -67.08649 1.00000
+ 17 -67.08647 1.00000 -67.08647 1.00000
+ 18 -67.08627 1.00000 -67.08627 1.00000
+ 19 -67.08564 1.00000 -67.08564 1.00000
+ 20 -67.07547 1.00000 -67.07547 1.00000
+ 21 -66.96935 1.00000 -66.96935 1.00000
+ 22 -66.96868 1.00000 -66.96868 1.00000
+ 23 -66.96673 1.00000 -66.96673 1.00000
+ 24 -66.95295 1.00000 -66.95295 1.00000
+ 25 -66.95283 1.00000 -66.95283 1.00000
+ 26 -66.94223 1.00000 -66.94223 1.00000
+ 27 -66.94174 1.00000 -66.94174 1.00000
+ 28 -66.94016 1.00000 -66.94016 1.00000
+ 29 -66.94015 1.00000 -66.94015 1.00000
+ 30 -66.92801 1.00000 -66.92801 1.00000
+ 31 -66.92739 1.00000 -66.92739 1.00000
+ 32 -66.92716 1.00000 -66.92716 1.00000
+ 33 -66.92638 1.00000 -66.92638 1.00000
+ 34 -66.92513 1.00000 -66.92513 1.00000
+ 35 -66.92509 1.00000 -66.92509 1.00000
+ 36 -66.92130 1.00000 -66.92130 1.00000
+ 37 -66.91449 1.00000 -66.91449 1.00000
+ 38 -66.91411 1.00000 -66.91411 1.00000
+ 39 -66.77058 1.00000 -66.77058 1.00000
+ 40 -66.76986 1.00000 -66.76986 1.00000
+ 41 -66.61988 1.00000 -66.61988 1.00000
+ 42 -66.61972 1.00000 -66.61972 1.00000
+ 43 -66.61952 1.00000 -66.61952 1.00000
+ 44 -66.61878 1.00000 -66.61878 1.00000
+ 45 -66.56869 1.00000 -66.56869 1.00000
+ 46 -66.56859 1.00000 -66.56859 1.00000
+ 47 -33.97740 1.00000 -33.97740 1.00000
+ 48 -33.96174 1.00000 -33.96174 1.00000
+ 49 -33.96046 1.00000 -33.96046 1.00000
+ 50 -33.95760 1.00000 -33.95760 1.00000
+ 51 -33.95555 1.00000 -33.95555 1.00000
+ 52 -33.94982 1.00000 -33.94982 1.00000
+ 53 -33.94958 1.00000 -33.94958 1.00000
+ 54 -33.94536 1.00000 -33.94536 1.00000
+ 55 -33.94113 1.00000 -33.94113 1.00000
+ 56 -33.93899 1.00000 -33.93899 1.00000
+ 57 -33.92913 1.00000 -33.92913 1.00000
+ 58 -33.92650 1.00000 -33.92650 1.00000
+ 59 -33.89736 1.00000 -33.89736 1.00000
+ 60 -33.89218 1.00000 -33.89218 1.00000
+ 61 -33.89158 1.00000 -33.89158 1.00000
+ 62 -33.89001 1.00000 -33.89001 1.00000
+ 63 -33.88680 1.00000 -33.88680 1.00000
+ 64 -33.88575 1.00000 -33.88575 1.00000
+ 65 -33.88017 1.00000 -33.88017 1.00000
+ 66 -33.87663 1.00000 -33.87663 1.00000
+ 67 -33.87492 1.00000 -33.87492 1.00000
+ 68 -33.87274 1.00000 -33.87274 1.00000
+ 69 -33.87256 1.00000 -33.87256 1.00000
+ 70 -33.87137 1.00000 -33.87137 1.00000
+ 71 -33.87018 1.00000 -33.87018 1.00000
+ 72 -33.86710 1.00000 -33.86710 1.00000
+ 73 -33.85928 1.00000 -33.85928 1.00000
+ 74 -33.85833 1.00000 -33.85833 1.00000
+ 75 -33.85525 1.00000 -33.85525 1.00000
+ 76 -33.85438 1.00000 -33.85438 1.00000
+ 77 -33.84844 1.00000 -33.84844 1.00000
+ 78 -33.84829 1.00000 -33.84829 1.00000
+ 79 -33.84770 1.00000 -33.84770 1.00000
+ 80 -33.84664 1.00000 -33.84664 1.00000
+ 81 -33.84555 1.00000 -33.84555 1.00000
+ 82 -33.84457 1.00000 -33.84457 1.00000
+ 83 -33.84454 1.00000 -33.84454 1.00000
+ 84 -33.84389 1.00000 -33.84389 1.00000
+ 85 -33.84192 1.00000 -33.84192 1.00000
+ 86 -33.83994 1.00000 -33.83994 1.00000
+ 87 -33.83749 1.00000 -33.83749 1.00000
+ 88 -33.83613 1.00000 -33.83613 1.00000
+ 89 -33.83552 1.00000 -33.83552 1.00000
+ 90 -33.83416 1.00000 -33.83416 1.00000
+ 91 -33.83310 1.00000 -33.83310 1.00000
+ 92 -33.83041 1.00000 -33.83041 1.00000
+ 93 -33.82834 1.00000 -33.82834 1.00000
+ 94 -33.82719 1.00000 -33.82719 1.00000
+ 95 -33.82242 1.00000 -33.82242 1.00000
+ 96 -33.82241 1.00000 -33.82241 1.00000
+ 97 -33.82161 1.00000 -33.82161 1.00000
+ 98 -33.82027 1.00000 -33.82027 1.00000
+ 99 -33.81809 1.00000 -33.81809 1.00000
+ 100 -33.81736 1.00000 -33.81736 1.00000
+ 101 -33.81601 1.00000 -33.81601 1.00000
+ 102 -33.81549 1.00000 -33.81549 1.00000
+ 103 -33.81154 1.00000 -33.81154 1.00000
+ 104 -33.81094 1.00000 -33.81094 1.00000
+ 105 -33.81056 1.00000 -33.81056 1.00000
+ 106 -33.80919 1.00000 -33.80919 1.00000
+ 107 -33.80594 1.00000 -33.80594 1.00000
+ 108 -33.80589 1.00000 -33.80589 1.00000
+ 109 -33.80573 1.00000 -33.80573 1.00000
+ 110 -33.72775 1.00000 -33.72775 1.00000
+ 111 -33.71590 1.00000 -33.71590 1.00000
+ 112 -33.71402 1.00000 -33.71402 1.00000
+ 113 -33.70954 1.00000 -33.70954 1.00000
+ 114 -33.70870 1.00000 -33.70870 1.00000
+ 115 -33.70702 1.00000 -33.70702 1.00000
+ 116 -33.70600 1.00000 -33.70600 1.00000
+ 117 -33.70486 1.00000 -33.70486 1.00000
+ 118 -33.70458 1.00000 -33.70458 1.00000
+ 119 -33.70346 1.00000 -33.70346 1.00000
+ 120 -33.70254 1.00000 -33.70254 1.00000
+ 121 -33.70081 1.00000 -33.70081 1.00000
+ 122 -33.70042 1.00000 -33.70042 1.00000
+ 123 -33.69914 1.00000 -33.69914 1.00000
+ 124 -33.69557 1.00000 -33.69557 1.00000
+ 125 -33.69313 1.00000 -33.69313 1.00000
+ 126 -33.69259 1.00000 -33.69259 1.00000
+ 127 -33.68616 1.00000 -33.68616 1.00000
+ 128 -33.68353 1.00000 -33.68353 1.00000
+ 129 -33.68338 1.00000 -33.68338 1.00000
+ 130 -33.68272 1.00000 -33.68272 1.00000
+ 131 -33.67469 1.00000 -33.67469 1.00000
+ 132 -33.67230 1.00000 -33.67230 1.00000
+ 133 -33.66866 1.00000 -33.66866 1.00000
+ 134 -33.66801 1.00000 -33.66801 1.00000
+ 135 -33.66765 1.00000 -33.66765 1.00000
+ 136 -33.66732 1.00000 -33.66732 1.00000
+ 137 -33.66604 1.00000 -33.66604 1.00000
+ 138 -33.66431 1.00000 -33.66431 1.00000
+ 139 -33.66239 1.00000 -33.66239 1.00000
+ 140 -33.66193 1.00000 -33.66193 1.00000
+ 141 -33.66125 1.00000 -33.66125 1.00000
+ 142 -33.66042 1.00000 -33.66042 1.00000
+ 143 -33.66028 1.00000 -33.66028 1.00000
+ 144 -33.66025 1.00000 -33.66025 1.00000
+ 145 -33.65981 1.00000 -33.65981 1.00000
+ 146 -33.65784 1.00000 -33.65784 1.00000
+ 147 -33.65347 1.00000 -33.65347 1.00000
+ 148 -33.65290 1.00000 -33.65290 1.00000
+ 149 -33.65273 1.00000 -33.65273 1.00000
+ 150 -33.65160 1.00000 -33.65160 1.00000
+ 151 -33.64892 1.00000 -33.64892 1.00000
+ 152 -33.64834 1.00000 -33.64834 1.00000
+ 153 -33.64708 1.00000 -33.64708 1.00000
+ 154 -33.64365 1.00000 -33.64365 1.00000
+ 155 -33.64350 1.00000 -33.64350 1.00000
+ 156 -33.63894 1.00000 -33.63894 1.00000
+ 157 -33.63777 1.00000 -33.63777 1.00000
+ 158 -33.63729 1.00000 -33.63729 1.00000
+ 159 -33.63536 1.00000 -33.63536 1.00000
+ 160 -33.63037 1.00000 -33.63037 1.00000
+ 161 -33.62505 1.00000 -33.62505 1.00000
+ 162 -33.61749 1.00000 -33.61749 1.00000
+ 163 -33.61528 1.00000 -33.61528 1.00000
+ 164 -33.50509 1.00000 -33.50509 1.00000
+ 165 -33.50429 1.00000 -33.50429 1.00000
+ 166 -33.50372 1.00000 -33.50372 1.00000
+ 167 -33.50269 1.00000 -33.50269 1.00000
+ 168 -33.50203 1.00000 -33.50203 1.00000
+ 169 -33.50177 1.00000 -33.50177 1.00000
+ 170 -33.36497 1.00000 -33.36497 1.00000
+ 171 -33.36490 1.00000 -33.36490 1.00000
+ 172 -33.36430 1.00000 -33.36430 1.00000
+ 173 -33.36400 1.00000 -33.36400 1.00000
+ 174 -33.36388 1.00000 -33.36388 1.00000
+ 175 -33.36317 1.00000 -33.36317 1.00000
+ 176 -33.36297 1.00000 -33.36297 1.00000
+ 177 -33.36286 1.00000 -33.36286 1.00000
+ 178 -33.33833 1.00000 -33.33833 1.00000
+ 179 -33.33758 1.00000 -33.33758 1.00000
+ 180 -33.33713 1.00000 -33.33713 1.00000
+ 181 -33.33661 1.00000 -33.33661 1.00000
+ 182 -33.31487 1.00000 -33.31487 1.00000
+ 183 -33.31473 1.00000 -33.31473 1.00000
+ 184 -33.31410 1.00000 -33.31410 1.00000
+ 185 -33.31229 1.00000 -33.31229 1.00000
+ 186 -33.28535 1.00000 -33.28535 1.00000
+ 187 -33.28520 1.00000 -33.28520 1.00000
+ 188 -14.56552 1.00000 -14.56552 1.00000
+ 189 -14.10299 1.00000 -14.10299 1.00000
+ 190 -14.08657 1.00000 -14.08657 1.00000
+ 191 -14.08575 1.00000 -14.08575 1.00000
+ 192 -14.03395 1.00000 -14.03395 1.00000
+ 193 -14.02147 1.00000 -14.02147 1.00000
+ 194 -13.96822 1.00000 -13.96822 1.00000
+ 195 -13.96468 1.00000 -13.96468 1.00000
+ 196 -13.89596 1.00000 -13.89596 1.00000
+ 197 -13.86722 1.00000 -13.86722 1.00000
+ 198 -13.81131 1.00000 -13.81131 1.00000
+ 199 -13.80509 1.00000 -13.80509 1.00000
+ 200 -13.72560 1.00000 -13.72560 1.00000
+ 201 -13.71776 1.00000 -13.71776 1.00000
+ 202 -13.67901 1.00000 -13.67901 1.00000
+ 203 -13.66433 1.00000 -13.66433 1.00000
+ 204 -13.66356 1.00000 -13.66356 1.00000
+ 205 -13.62933 1.00000 -13.62933 1.00000
+ 206 -13.61616 1.00000 -13.61616 1.00000
+ 207 -13.59087 1.00000 -13.59087 1.00000
+ 208 -13.56042 1.00000 -13.56042 1.00000
+ 209 -13.54179 1.00000 -13.54179 1.00000
+ 210 -13.50289 1.00000 -13.50289 1.00000
+ 211 -13.49694 1.00000 -13.49694 1.00000
+ 212 -13.45160 1.00000 -13.45160 1.00000
+ 213 -13.42592 1.00000 -13.42592 1.00000
+ 214 -13.41239 1.00000 -13.41239 1.00000
+ 215 -13.40612 1.00000 -13.40612 1.00000
+ 216 -13.39435 1.00000 -13.39435 1.00000
+ 217 -13.38778 1.00000 -13.38778 1.00000
+ 218 -13.38360 1.00000 -13.38360 1.00000
+ 219 -13.37537 1.00000 -13.37537 1.00000
+ 220 -13.36146 1.00000 -13.36146 1.00000
+ 221 -13.35932 1.00000 -13.35932 1.00000
+ 222 -13.33770 1.00000 -13.33770 1.00000
+ 223 -13.33693 1.00000 -13.33693 1.00000
+ 224 -13.32609 1.00000 -13.32609 1.00000
+ 225 -13.28870 1.00000 -13.28870 1.00000
+ 226 -13.27762 1.00000 -13.27762 1.00000
+ 227 -13.27600 1.00000 -13.27600 1.00000
+ 228 -13.24973 1.00000 -13.24973 1.00000
+ 229 -13.23737 1.00000 -13.23737 1.00000
+ 230 -13.22183 1.00000 -13.22183 1.00000
+ 231 -12.92300 1.00000 -12.92300 1.00000
+ 232 -12.90936 1.00000 -12.90936 1.00000
+ 233 -12.88481 1.00000 -12.88481 1.00000
+ 234 -12.85765 1.00000 -12.85765 1.00000
+ 235 -12.85289 1.00000 -12.85289 1.00000
+ 236 -11.60646 1.00000 -11.60646 1.00000
+ 237 0.24877 1.00000 0.24877 1.00000
+ 238 0.24977 1.00000 0.24977 1.00000
+ 239 0.25550 1.00000 0.25550 1.00000
+ 240 0.40440 1.00000 0.40440 1.00000
+ 241 0.69190 1.00000 0.69190 1.00000
+ 242 0.69905 1.00000 0.69905 1.00000
+ 243 0.70234 1.00000 0.70234 1.00000
+ 244 1.18395 1.00000 1.18395 1.00000
+ 245 1.18993 1.00000 1.18993 1.00000
+ 246 1.20695 1.00000 1.20695 1.00000
+ 247 1.20761 1.00000 1.20761 1.00000
+ 248 1.26545 1.00000 1.26545 1.00000
+ 249 1.33306 1.00000 1.33306 1.00000
+ 250 1.33685 1.00000 1.33685 1.00000
+ 251 1.34159 1.00000 1.34159 1.00000
+ 252 1.37742 1.00000 1.37742 1.00000
+ 253 1.37974 1.00000 1.37974 1.00000
+ 254 1.39360 1.00000 1.39360 1.00000
+ 255 1.42581 1.00000 1.42581 1.00000
+ 256 1.42943 1.00000 1.42943 1.00000
+ 257 1.44404 1.00000 1.44404 1.00000
+ 258 1.45390 1.00000 1.45390 1.00000
+ 259 1.47575 1.00000 1.47575 1.00000
+ 260 1.49451 1.00000 1.49451 1.00000
+ 261 1.50968 1.00000 1.50968 1.00000
+ 262 1.55375 1.00000 1.55375 1.00000
+ 263 1.55779 1.00000 1.55779 1.00000
+ 264 1.58241 1.00000 1.58241 1.00000
+ 265 1.65289 1.00000 1.65289 1.00000
+ 266 1.65672 1.00000 1.65672 1.00000
+ 267 1.67076 1.00000 1.67076 1.00000
+ 268 1.70437 1.00000 1.70437 1.00000
+ 269 1.77399 1.00000 1.77399 1.00000
+ 270 1.81396 1.00000 1.81396 1.00000
+ 271 1.99550 1.00000 1.99550 1.00000
+ 272 2.03059 1.00000 2.03059 1.00000
+ 273 2.07269 1.00000 2.07269 1.00000
+ 274 2.07278 1.00000 2.07278 1.00000
+ 275 2.08736 1.00000 2.08736 1.00000
+ 276 2.09596 1.00000 2.09596 1.00000
+ 277 2.25992 1.00000 2.25992 1.00000
+ 278 2.28488 1.00000 2.28488 1.00000
+ 279 2.33870 1.00000 2.33870 1.00000
+ 280 2.38357 1.00000 2.38357 1.00000
+ 281 2.39453 1.00000 2.39453 1.00000
+ 282 2.40554 1.00000 2.40554 1.00000
+ 283 2.43242 1.00000 2.43242 1.00000
+ 284 2.45753 1.00000 2.45753 1.00000
+ 285 2.53975 1.00000 2.53975 1.00000
+ 286 2.54839 1.00000 2.54839 1.00000
+ 287 2.61650 1.00000 2.61650 1.00000
+ 288 2.64643 1.00000 2.64643 1.00000
+ 289 2.65911 1.00000 2.65911 1.00000
+ 290 2.67364 1.00000 2.67364 1.00000
+ 291 2.72702 1.00000 2.72702 1.00000
+ 292 2.76869 1.00000 2.76869 1.00000
+ 293 2.89072 1.00000 2.89072 1.00000
+ 294 2.90691 1.00000 2.90691 1.00000
+ 295 2.91496 1.00000 2.91496 1.00000
+ 296 2.96841 1.00000 2.96841 1.00000
+ 297 3.04583 1.00000 3.04583 1.00000
+ 298 3.10604 1.00000 3.10604 1.00000
+ 299 3.22486 1.00000 3.22486 1.00000
+ 300 3.24570 1.00000 3.24570 1.00000
+ 301 3.31781 1.00000 3.31781 1.00000
+ 302 3.32415 1.00000 3.32415 1.00000
+ 303 3.40114 1.00000 3.40114 1.00000
+ 304 3.44253 1.00000 3.44253 1.00000
+ 305 3.47834 1.00000 3.47834 1.00000
+ 306 3.53406 1.00000 3.53406 1.00000
+ 307 3.67674 1.00000 3.67674 1.00000
+ 308 3.86529 1.00000 3.86529 1.00000
+ 309 3.86756 1.00000 3.86756 1.00000
+ 310 3.91340 1.00000 3.91340 1.00000
+ 311 3.94328 1.00000 3.94328 1.00000
+ 312 3.95424 1.00000 3.95424 1.00000
+ 313 3.99454 1.00000 3.99454 1.00000
+ 314 3.99722 1.00000 3.99722 1.00000
+ 315 4.00889 1.00000 4.00889 1.00000
+ 316 4.03569 1.00000 4.03569 1.00000
+ 317 4.05898 1.00000 4.05898 1.00000
+ 318 4.09644 1.00000 4.09644 1.00000
+ 319 4.10729 1.00000 4.10729 1.00000
+ 320 4.12487 1.00000 4.12487 1.00000
+ 321 4.12664 1.00000 4.12664 1.00000
+ 322 4.15860 1.00000 4.15860 1.00000
+ 323 4.16149 1.00000 4.16149 1.00000
+ 324 4.17324 1.00000 4.17324 1.00000
+ 325 4.17489 1.00000 4.17489 1.00000
+ 326 4.21559 1.00000 4.21559 1.00000
+ 327 4.21618 1.00000 4.21618 1.00000
+ 328 4.22473 1.00000 4.22473 1.00000
+ 329 4.24039 1.00000 4.24039 1.00000
+ 330 4.25745 1.00000 4.25745 1.00000
+ 331 4.26794 1.00000 4.26794 1.00000
+ 332 4.28007 1.00000 4.28007 1.00000
+ 333 4.29161 1.00000 4.29161 1.00000
+ 334 4.32599 1.00000 4.32599 1.00000
+ 335 4.33223 1.00000 4.33223 1.00000
+ 336 4.34184 1.00000 4.34184 1.00000
+ 337 4.36703 1.00000 4.36703 1.00000
+ 338 4.38599 1.00000 4.38599 1.00000
+ 339 4.39677 1.00000 4.39677 1.00000
+ 340 4.40288 1.00000 4.40288 1.00000
+ 341 4.42189 1.00000 4.42189 1.00000
+ 342 4.44139 1.00000 4.44139 1.00000
+ 343 4.45038 1.00000 4.45038 1.00000
+ 344 4.50197 1.00000 4.50197 1.00000
+ 345 4.52281 1.00000 4.52281 1.00000
+ 346 4.57901 1.00000 4.57901 1.00000
+ 347 4.58132 1.00000 4.58132 1.00000
+ 348 4.61213 1.00000 4.61213 1.00000
+ 349 4.62042 1.00000 4.62042 1.00000
+ 350 4.63246 1.00000 4.63246 1.00000
+ 351 4.66537 1.00000 4.66537 1.00000
+ 352 4.66847 1.00000 4.66847 1.00000
+ 353 4.68349 1.00000 4.68349 1.00000
+ 354 4.70412 1.00000 4.70412 1.00000
+ 355 4.72124 1.00000 4.72124 1.00000
+ 356 4.74907 1.00000 4.74907 1.00000
+ 357 4.77574 1.00000 4.77574 1.00000
+ 358 4.79707 1.00000 4.79707 1.00000
+ 359 4.80670 1.00000 4.80670 1.00000
+ 360 4.82338 1.00000 4.82338 1.00000
+ 361 4.82848 1.00000 4.82848 1.00000
+ 362 4.85527 1.00000 4.85527 1.00000
+ 363 4.88158 1.00000 4.88158 1.00000
+ 364 4.88392 1.00000 4.88392 1.00000
+ 365 4.92183 1.00000 4.92183 1.00000
+ 366 4.92800 1.00000 4.92800 1.00000
+ 367 4.95983 1.00000 4.95983 1.00000
+ 368 4.99597 1.00000 4.99597 1.00000
+ 369 5.02889 1.00000 5.02889 1.00000
+ 370 5.03478 1.00000 5.03478 1.00000
+ 371 5.07311 1.00000 5.07311 1.00000
+ 372 5.09864 1.00000 5.09864 1.00000
+ 373 5.16014 1.00000 5.16014 1.00000
+ 374 5.23876 1.00000 5.23876 1.00000
+ 375 5.25344 1.00000 5.25344 1.00000
+ 376 5.25957 1.00000 5.25957 1.00000
+ 377 5.32292 1.00000 5.32292 1.00000
+ 378 5.32905 1.00000 5.32905 1.00000
+ 379 5.36207 1.00000 5.36207 1.00000
+ 380 5.38668 1.00000 5.38668 1.00000
+ 381 7.54106 0.71073 7.54106 0.71073
+ 382 7.56536 0.65834 7.56536 0.65834
+ 383 7.57734 0.63092 7.57734 0.63092
+ 384 8.79704 0.00001 8.79704 0.00001
+ 385 11.72898 0.00000 11.72898 0.00000
+ 386 11.80943 0.00000 11.80943 0.00000
+ 387 12.33859 0.00000 12.33859 0.00000
+ 388 12.45421 0.00000 12.45421 0.00000
+ 389 12.48207 0.00000 12.48207 0.00000
+ 390 12.50558 0.00000 12.50558 0.00000
+ 391 12.58011 0.00000 12.58011 0.00000
+ 392 12.62052 0.00000 12.62052 0.00000
+ 393 12.68021 0.00000 12.68021 0.00000
+ 394 12.68571 0.00000 12.68571 0.00000
+ 395 12.75212 0.00000 12.75212 0.00000
+ 396 12.85511 0.00000 12.85511 0.00000
+ 397 13.12819 0.00000 13.12819 0.00000
+ 398 13.19257 0.00000 13.19257 0.00000
+ 399 13.29709 0.00000 13.29709 0.00000
+ 400 13.39784 0.00000 13.39784 0.00000
+ 401 13.92132 0.00000 13.92132 0.00000
+ 402 13.99018 0.00000 13.99018 0.00000
+ 403 14.01345 0.00000 14.01345 0.00000
+ 404 14.04034 0.00000 14.04034 0.00000
+ 405 14.12168 0.00000 14.12168 0.00000
+ 406 14.12847 0.00000 14.12847 0.00000
+ 407 14.27951 0.00000 14.27951 0.00000
+ 408 14.53129 0.00000 14.53129 0.00000
+ 409 14.56827 0.00000 14.56827 0.00000
+ 410 14.57462 0.00000 14.57462 0.00000
+ 411 14.64318 0.00000 14.64318 0.00000
+ 412 14.65824 0.00000 14.65824 0.00000
+ 413 14.72382 0.00000 14.72382 0.00000
+ 414 14.74689 0.00000 14.74689 0.00000
+ 415 14.76498 0.00000 14.76498 0.00000
+ 416 14.98580 0.00000 14.98580 0.00000
+ 417 15.00107 0.00000 15.00107 0.00000
+ 418 15.06706 0.00000 15.06706 0.00000
+ 419 15.16759 0.00000 15.16759 0.00000
+ 420 15.19614 0.00000 15.19614 0.00000
+ 421 15.32851 0.00000 15.32851 0.00000
+ 422 15.34319 0.00000 15.34319 0.00000
+ 423 15.39970 0.00000 15.39970 0.00000
+ 424 15.42598 0.00000 15.42598 0.00000
+ 425 15.52424 0.00000 15.52424 0.00000
+ 426 15.53064 0.00000 15.53064 0.00000
+ 427 15.63546 0.00000 15.63546 0.00000
+ 428 15.64429 0.00000 15.64429 0.00000
+ 429 15.68702 0.00000 15.68702 0.00000
+ 430 15.72579 0.00000 15.72579 0.00000
+ 431 15.75716 0.00000 15.75716 0.00000
+ 432 15.83597 0.00000 15.83597 0.00000
+ 433 15.90410 0.00000 15.90410 0.00000
+ 434 15.94259 0.00000 15.94259 0.00000
+ 435 16.12225 0.00000 16.12225 0.00000
+ 436 16.20425 0.00000 16.20425 0.00000
+ 437 16.30576 0.00000 16.30576 0.00000
+ 438 16.36228 0.00000 16.36228 0.00000
+ 439 16.37522 0.00000 16.37522 0.00000
+ 440 16.42766 0.00000 16.42766 0.00000
+ 441 16.43623 0.00000 16.43623 0.00000
+ 442 16.46438 0.00000 16.46438 0.00000
+ 443 16.62162 0.00000 16.62162 0.00000
+ 444 16.65580 0.00000 16.65580 0.00000
+ 445 16.68352 0.00000 16.68352 0.00000
+ 446 16.80950 0.00000 16.80950 0.00000
+ 447 16.86231 0.00000 16.86231 0.00000
+ 448 16.87825 0.00000 16.87825 0.00000
+ 449 16.89995 0.00000 16.89995 0.00000
+ 450 17.00082 0.00000 17.00082 0.00000
+ 451 17.00156 0.00000 17.00156 0.00000
+ 452 17.04840 0.00000 17.04840 0.00000
+ 453 17.07652 0.00000 17.07652 0.00000
+ 454 17.12736 0.00000 17.12736 0.00000
+ 455 17.13238 0.00000 17.13238 0.00000
+ 456 17.23807 0.00000 17.23807 0.00000
+ 457 17.33894 0.00000 17.33894 0.00000
+ 458 17.36824 0.00000 17.36824 0.00000
+ 459 17.40225 0.00000 17.40225 0.00000
+ 460 17.47259 0.00000 17.47259 0.00000
+ 461 17.47997 0.00000 17.47997 0.00000
+ 462 17.56434 0.00000 17.56434 0.00000
+ 463 17.66775 0.00000 17.66775 0.00000
+
+Fermi level: 7.63095
+
+Gap: 1.220 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.10205 0.07443 0.15400
+ 1 Mg -0.07951 -0.01344 0.04389
+ 2 Mg -0.05763 -0.06692 -0.17853
+ 3 Mg -0.00982 -0.00166 0.00542
+ 4 Mg 0.12191 0.14624 -0.09534
+ 5 Mg 0.03936 0.16652 -0.10923
+ 6 Mg -0.02956 -0.15149 -0.08942
+ 7 Mg 0.06735 0.01138 -0.03718
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.01414 -0.05389 -0.05003
+ 10 Mg 0.15235 -0.13411 0.00339
+ 11 Mg -0.00827 -0.01951 0.05331
+ 12 Mg -0.08268 -0.01398 0.04565
+ 13 Mg -0.00000 -0.00000 0.00000
+ 14 Mg -0.00968 0.01874 -0.01180
+ 15 Mg 0.01481 -0.03019 0.02653
+ 16 Mg 0.03483 0.06216 0.02299
+ 17 Mg -0.02086 -0.15002 -0.09422
+ 18 Mg 0.00000 0.00000 -0.00000
+ 19 Mg 0.02086 0.15002 0.09422
+ 20 Mg -0.00456 0.00006 -0.00825
+ 21 Mg -0.02222 0.02894 -0.02244
+ 22 Mg 0.17698 -0.09572 -0.06966
+ 23 Mg 0.05323 -0.00911 0.01936
+ 24 Mg -0.05323 0.00911 -0.01936
+ 25 Mg -0.17698 0.09572 0.06966
+ 26 Mg 0.02222 -0.02894 0.02244
+ 27 Mg 0.00456 -0.00006 0.00825
+ 28 Mg -0.06735 -0.01138 0.03718
+ 29 Mg 0.02956 0.15149 0.08942
+ 30 Mg -0.00000 0.00000 0.00000
+ 31 Mg -0.03483 -0.06216 -0.02299
+ 32 Mg -0.01481 0.03019 -0.02653
+ 33 Mg 0.00968 -0.01874 0.01180
+ 34 Mg 0.08268 0.01398 -0.04565
+ 35 Mg 0.00827 0.01951 -0.05331
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg -0.15235 0.13411 -0.00339
+ 38 Mg -0.01414 0.05389 0.05003
+ 39 Mg 0.07951 0.01344 -0.04389
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.03936 -0.16652 0.10923
+ 42 Mg -0.12191 -0.14624 0.09534
+ 43 Mg 0.00982 0.00166 -0.00542
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.05763 0.06692 0.17853
+ 46 Mg -0.10205 -0.07443 -0.15400
+ 47 O 0.00000 -0.00000 0.00000
+ 48 O 0.10724 -0.13455 -0.02129
+ 49 O 0.08424 0.11663 -0.05528
+ 50 O 0.03571 0.05681 0.00012
+ 51 O -0.03876 -0.01171 -0.00359
+ 52 O -0.08424 -0.11663 0.05528
+ 53 O -0.28910 -0.15927 -0.07427
+ 54 O -0.10724 0.13455 0.02129
+ 55 O -0.02566 0.04168 0.00811
+ 56 O -0.12343 0.08954 0.30201
+ 57 O 0.03876 0.01171 0.00359
+ 58 O 0.19245 0.03790 0.00478
+ 59 O -0.03571 -0.05681 -0.00012
+ 60 O -0.16191 -0.03879 0.00632
+ 61 O 0.10187 0.01185 -0.16726
+ 62 O -0.00421 0.03474 0.00301
+ 63 O -0.02573 -0.07281 -0.08539
+ 64 O -0.00898 -0.04754 0.01101
+ 65 O 0.03714 0.15895 -0.05841
+ 66 O -0.14230 0.26929 -0.17531
+ 67 O 0.03939 0.07512 0.07785
+ 68 O -0.03696 0.08437 -0.04113
+ 69 O -0.10649 0.07021 -0.15062
+ 70 O -0.09602 -0.00481 0.13607
+ 71 O 0.03216 -0.04533 -0.03759
+ 72 O 0.02659 -0.01511 0.04353
+ 73 O 0.08928 -0.07312 0.16012
+ 74 O 0.11747 -0.08254 -0.05607
+ 75 O -0.03939 -0.07512 -0.07785
+ 76 O 0.14230 -0.26929 0.17531
+ 77 O 0.00898 0.04754 -0.01101
+ 78 O 0.02573 0.07281 0.08539
+ 79 O 0.00421 -0.03474 -0.00301
+ 80 O -0.01938 0.00189 0.03569
+ 81 O -0.08928 0.07312 -0.16012
+ 82 O -0.02659 0.01511 -0.04353
+ 83 O 0.09602 0.00481 -0.13607
+ 84 O 0.10649 -0.07021 0.15062
+ 85 O 0.03696 -0.08437 0.04113
+ 86 O 0.12343 -0.08954 -0.30201
+ 87 O 0.02566 -0.04168 -0.00811
+ 88 O -0.11747 0.08254 0.05607
+ 89 O 0.28910 0.15927 0.07427
+ 90 O -0.10187 -0.01185 0.16726
+ 91 O 0.16191 0.03879 -0.00632
+ 92 O 0.01938 -0.00189 -0.03569
+ 93 O -0.19245 -0.03790 -0.00478
+ 94 O -0.03714 -0.15895 0.05841
+ 95 O -0.03216 0.04533 0.03759
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg O
+ O O O
+ MOOMg O O OMg
+ MgO MggMg OMg
+ OOMO O OMO
+ OMgMg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.282571 0.151690 7.840425 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.584484 -2.179963 7.119730 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157863 5.225008 7.808282 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438398 2.905016 7.116722 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.874613 0.157483 7.820277 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.717813 0.596332 6.391036 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.572368 -2.195193 7.112520 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.009120 -1.741564 5.687924 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.041452 5.259675 7.910660 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.562539 5.652579 6.409034 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718287 2.923340 7.051050 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.804445 3.350235 5.662642 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.479188 0.505904 6.457179 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.883249 1.086824 4.967686 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.800353 1.401425 3.543205 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160126 -1.757782 5.683942 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003950 -0.856876 2.855496 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.555597 5.613908 6.348166 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.041001 6.041825 4.959171 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.561118 6.529867 3.547854 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.238478 3.349330 5.659772 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.801028 4.204127 2.879666 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.998569 1.023590 4.991584 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.396450 1.511633 3.580267 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.881853 1.939550 2.191272 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.147056 -0.873094 2.851514 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.583808 -0.419466 1.426918 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.237803 6.152032 4.996234 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.554202 6.466633 3.571753 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.041738 7.047554 2.082259 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.241896 4.203222 2.876797 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.719163 4.630118 1.488389 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.999989 1.900879 2.130405 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.478902 2.293782 0.628779 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.740660 -0.434695 1.419709 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.155263 6.957125 2.148402 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.562838 7.395974 0.719161 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.875848 4.648442 1.422717 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.595314 2.328449 0.731157 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.720022 7.401768 0.699014 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.314375 -0.161874 4.608829 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.301298 7.722091 3.898644 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.670679 5.096920 4.665852 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.155491 2.612857 3.910518 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.863848 -0.168634 4.640795 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.854995 0.280170 3.194131 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.876924 7.715332 3.930609 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.871769 8.137390 2.492240 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.290992 8.576268 1.089791 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.718041 4.940600 4.628920 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.043733 5.373975 3.192578 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.233228 2.456537 3.873586 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.710694 3.054664 2.487878 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.178163 3.495294 1.049439 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718574 0.295537 3.203553 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.853166 0.713227 1.756868 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.872769 1.158283 0.357146 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.737122 8.157186 2.487519 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.869870 8.589882 1.054402 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.736879 6.408570 8.192368 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.736934 5.597190 3.048681 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.738084 5.809189 1.758936 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.007138 6.236495 0.376252 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.701402 2.952580 2.253517 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.003643 3.484086 1.073379 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.584770 1.306350 8.210741 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.317623 0.707195 1.780351 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.700571 1.144888 0.347071 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.307321 -1.036425 7.485037 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.435318 6.395175 8.182293 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290617 6.840230 6.782571 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718876 7.257921 5.335886 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.439460 5.812377 1.781709 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.852681 6.247108 0.328698 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.433807 4.069372 7.466060 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.569687 1.316962 8.163187 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.175534 1.744269 6.780503 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.700517 1.956268 5.490758 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.853542 -1.022811 7.449648 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.434318 -0.583933 6.047198 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.880173 6.846263 6.759088 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.417545 7.273288 5.345307 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.740712 4.058164 7.490000 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.273243 4.498794 6.051561 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.002009 1.741081 6.757729 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.606282 2.179482 5.346861 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.700328 -0.603729 6.051920 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.736048 4.600877 6.285922 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:11:36 103.908044 -3.37 -0.0000
+iter: 2 16:11:41 103.907905 -4.45 -3.40 -0.0000
+iter: 3 16:11:46 103.908713c -5.39 -3.43 +0.0000
+iter: 4 16:11:51 103.909162c -5.66 -3.55 +0.0000
+iter: 5 16:11:56 103.909296c -5.67 -3.72 -0.0000
+iter: 6 16:12:02 103.909378c -6.37 -3.97 -0.0000
+iter: 7 16:12:07 103.909381c -7.50c -4.23c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1267.266461
+Potential: +1890.240061
+External: +0.000000
+XC: -529.367271
+Entropy (-ST): -0.380262
+Local: +10.493184
+SIC: +0.000000
+--------------------------
+Free energy: +103.719250
+Extrapolated: +103.909381
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.17606 1.00000 -67.17606 1.00000
+ 1 -67.17519 1.00000 -67.17519 1.00000
+ 2 -67.16638 1.00000 -67.16638 1.00000
+ 3 -67.16583 1.00000 -67.16583 1.00000
+ 4 -67.13439 1.00000 -67.13439 1.00000
+ 5 -67.13308 1.00000 -67.13308 1.00000
+ 6 -67.13300 1.00000 -67.13300 1.00000
+ 7 -67.13288 1.00000 -67.13288 1.00000
+ 8 -67.11741 1.00000 -67.11741 1.00000
+ 9 -67.11664 1.00000 -67.11664 1.00000
+ 10 -67.11627 1.00000 -67.11627 1.00000
+ 11 -67.11619 1.00000 -67.11619 1.00000
+ 12 -67.10521 1.00000 -67.10521 1.00000
+ 13 -67.10517 1.00000 -67.10517 1.00000
+ 14 -67.10482 1.00000 -67.10482 1.00000
+ 15 -67.10416 1.00000 -67.10416 1.00000
+ 16 -67.09536 1.00000 -67.09536 1.00000
+ 17 -67.08116 1.00000 -67.08116 1.00000
+ 18 -67.08115 1.00000 -67.08115 1.00000
+ 19 -67.08092 1.00000 -67.08092 1.00000
+ 20 -67.08029 1.00000 -67.08029 1.00000
+ 21 -66.99453 1.00000 -66.99453 1.00000
+ 22 -66.99387 1.00000 -66.99387 1.00000
+ 23 -66.99155 1.00000 -66.99155 1.00000
+ 24 -66.94773 1.00000 -66.94773 1.00000
+ 25 -66.94623 1.00000 -66.94623 1.00000
+ 26 -66.94468 1.00000 -66.94468 1.00000
+ 27 -66.94456 1.00000 -66.94456 1.00000
+ 28 -66.94205 1.00000 -66.94205 1.00000
+ 29 -66.94168 1.00000 -66.94168 1.00000
+ 30 -66.93889 1.00000 -66.93889 1.00000
+ 31 -66.93806 1.00000 -66.93806 1.00000
+ 32 -66.93734 1.00000 -66.93734 1.00000
+ 33 -66.93701 1.00000 -66.93701 1.00000
+ 34 -66.93433 1.00000 -66.93433 1.00000
+ 35 -66.93388 1.00000 -66.93388 1.00000
+ 36 -66.85813 1.00000 -66.85813 1.00000
+ 37 -66.85739 1.00000 -66.85739 1.00000
+ 38 -66.85091 1.00000 -66.85091 1.00000
+ 39 -66.78798 1.00000 -66.78798 1.00000
+ 40 -66.78725 1.00000 -66.78725 1.00000
+ 41 -66.65286 1.00000 -66.65286 1.00000
+ 42 -66.65270 1.00000 -66.65270 1.00000
+ 43 -66.65251 1.00000 -66.65251 1.00000
+ 44 -66.65178 1.00000 -66.65178 1.00000
+ 45 -66.61179 1.00000 -66.61179 1.00000
+ 46 -66.61171 1.00000 -66.61171 1.00000
+ 47 -33.94172 1.00000 -33.94172 1.00000
+ 48 -33.92556 1.00000 -33.92556 1.00000
+ 49 -33.92358 1.00000 -33.92358 1.00000
+ 50 -33.92246 1.00000 -33.92246 1.00000
+ 51 -33.91935 1.00000 -33.91935 1.00000
+ 52 -33.91388 1.00000 -33.91388 1.00000
+ 53 -33.91296 1.00000 -33.91296 1.00000
+ 54 -33.90815 1.00000 -33.90815 1.00000
+ 55 -33.90614 1.00000 -33.90614 1.00000
+ 56 -33.90605 1.00000 -33.90605 1.00000
+ 57 -33.89121 1.00000 -33.89121 1.00000
+ 58 -33.88979 1.00000 -33.88979 1.00000
+ 59 -33.88632 1.00000 -33.88632 1.00000
+ 60 -33.88311 1.00000 -33.88311 1.00000
+ 61 -33.88220 1.00000 -33.88220 1.00000
+ 62 -33.87914 1.00000 -33.87914 1.00000
+ 63 -33.87781 1.00000 -33.87781 1.00000
+ 64 -33.87774 1.00000 -33.87774 1.00000
+ 65 -33.87492 1.00000 -33.87492 1.00000
+ 66 -33.87331 1.00000 -33.87331 1.00000
+ 67 -33.86610 1.00000 -33.86610 1.00000
+ 68 -33.86595 1.00000 -33.86595 1.00000
+ 69 -33.86362 1.00000 -33.86362 1.00000
+ 70 -33.86138 1.00000 -33.86138 1.00000
+ 71 -33.86022 1.00000 -33.86022 1.00000
+ 72 -33.86018 1.00000 -33.86018 1.00000
+ 73 -33.85931 1.00000 -33.85931 1.00000
+ 74 -33.85790 1.00000 -33.85790 1.00000
+ 75 -33.85624 1.00000 -33.85624 1.00000
+ 76 -33.85259 1.00000 -33.85259 1.00000
+ 77 -33.85018 1.00000 -33.85018 1.00000
+ 78 -33.84954 1.00000 -33.84954 1.00000
+ 79 -33.84906 1.00000 -33.84906 1.00000
+ 80 -33.84883 1.00000 -33.84883 1.00000
+ 81 -33.84766 1.00000 -33.84766 1.00000
+ 82 -33.84671 1.00000 -33.84671 1.00000
+ 83 -33.84571 1.00000 -33.84571 1.00000
+ 84 -33.84468 1.00000 -33.84468 1.00000
+ 85 -33.84376 1.00000 -33.84376 1.00000
+ 86 -33.84157 1.00000 -33.84157 1.00000
+ 87 -33.83970 1.00000 -33.83970 1.00000
+ 88 -33.83816 1.00000 -33.83816 1.00000
+ 89 -33.83679 1.00000 -33.83679 1.00000
+ 90 -33.83529 1.00000 -33.83529 1.00000
+ 91 -33.83385 1.00000 -33.83385 1.00000
+ 92 -33.83160 1.00000 -33.83160 1.00000
+ 93 -33.83107 1.00000 -33.83107 1.00000
+ 94 -33.82940 1.00000 -33.82940 1.00000
+ 95 -33.82866 1.00000 -33.82866 1.00000
+ 96 -33.82438 1.00000 -33.82438 1.00000
+ 97 -33.82253 1.00000 -33.82253 1.00000
+ 98 -33.81860 1.00000 -33.81860 1.00000
+ 99 -33.81848 1.00000 -33.81848 1.00000
+ 100 -33.81775 1.00000 -33.81775 1.00000
+ 101 -33.81685 1.00000 -33.81685 1.00000
+ 102 -33.81423 1.00000 -33.81423 1.00000
+ 103 -33.81335 1.00000 -33.81335 1.00000
+ 104 -33.81117 1.00000 -33.81117 1.00000
+ 105 -33.81072 1.00000 -33.81072 1.00000
+ 106 -33.80674 1.00000 -33.80674 1.00000
+ 107 -33.80603 1.00000 -33.80603 1.00000
+ 108 -33.80270 1.00000 -33.80270 1.00000
+ 109 -33.80263 1.00000 -33.80263 1.00000
+ 110 -33.74726 1.00000 -33.74726 1.00000
+ 111 -33.73462 1.00000 -33.73462 1.00000
+ 112 -33.73326 1.00000 -33.73326 1.00000
+ 113 -33.72868 1.00000 -33.72868 1.00000
+ 114 -33.72851 1.00000 -33.72851 1.00000
+ 115 -33.72810 1.00000 -33.72810 1.00000
+ 116 -33.72671 1.00000 -33.72671 1.00000
+ 117 -33.72662 1.00000 -33.72662 1.00000
+ 118 -33.72312 1.00000 -33.72312 1.00000
+ 119 -33.71526 1.00000 -33.71526 1.00000
+ 120 -33.71515 1.00000 -33.71515 1.00000
+ 121 -33.71022 1.00000 -33.71022 1.00000
+ 122 -33.71010 1.00000 -33.71010 1.00000
+ 123 -33.70072 1.00000 -33.70072 1.00000
+ 124 -33.70026 1.00000 -33.70026 1.00000
+ 125 -33.69759 1.00000 -33.69759 1.00000
+ 126 -33.69691 1.00000 -33.69691 1.00000
+ 127 -33.68489 1.00000 -33.68489 1.00000
+ 128 -33.68394 1.00000 -33.68394 1.00000
+ 129 -33.68355 1.00000 -33.68355 1.00000
+ 130 -33.68099 1.00000 -33.68099 1.00000
+ 131 -33.67967 1.00000 -33.67967 1.00000
+ 132 -33.67887 1.00000 -33.67887 1.00000
+ 133 -33.67845 1.00000 -33.67845 1.00000
+ 134 -33.67527 1.00000 -33.67527 1.00000
+ 135 -33.67393 1.00000 -33.67393 1.00000
+ 136 -33.67391 1.00000 -33.67391 1.00000
+ 137 -33.67193 1.00000 -33.67193 1.00000
+ 138 -33.67126 1.00000 -33.67126 1.00000
+ 139 -33.67114 1.00000 -33.67114 1.00000
+ 140 -33.67091 1.00000 -33.67091 1.00000
+ 141 -33.66921 1.00000 -33.66921 1.00000
+ 142 -33.66689 1.00000 -33.66689 1.00000
+ 143 -33.65448 1.00000 -33.65448 1.00000
+ 144 -33.65437 1.00000 -33.65437 1.00000
+ 145 -33.65417 1.00000 -33.65417 1.00000
+ 146 -33.65365 1.00000 -33.65365 1.00000
+ 147 -33.65078 1.00000 -33.65078 1.00000
+ 148 -33.64556 1.00000 -33.64556 1.00000
+ 149 -33.64538 1.00000 -33.64538 1.00000
+ 150 -33.64390 1.00000 -33.64390 1.00000
+ 151 -33.64188 1.00000 -33.64188 1.00000
+ 152 -33.63779 1.00000 -33.63779 1.00000
+ 153 -33.63546 1.00000 -33.63546 1.00000
+ 154 -33.62971 1.00000 -33.62971 1.00000
+ 155 -33.59421 1.00000 -33.59421 1.00000
+ 156 -33.59380 1.00000 -33.59380 1.00000
+ 157 -33.59309 1.00000 -33.59309 1.00000
+ 158 -33.59230 1.00000 -33.59230 1.00000
+ 159 -33.59225 1.00000 -33.59225 1.00000
+ 160 -33.58706 1.00000 -33.58706 1.00000
+ 161 -33.58673 1.00000 -33.58673 1.00000
+ 162 -33.58040 1.00000 -33.58040 1.00000
+ 163 -33.57976 1.00000 -33.57976 1.00000
+ 164 -33.52293 1.00000 -33.52293 1.00000
+ 165 -33.52215 1.00000 -33.52215 1.00000
+ 166 -33.52144 1.00000 -33.52144 1.00000
+ 167 -33.52062 1.00000 -33.52062 1.00000
+ 168 -33.51898 1.00000 -33.51898 1.00000
+ 169 -33.51853 1.00000 -33.51853 1.00000
+ 170 -33.39866 1.00000 -33.39866 1.00000
+ 171 -33.39864 1.00000 -33.39864 1.00000
+ 172 -33.39798 1.00000 -33.39798 1.00000
+ 173 -33.39760 1.00000 -33.39760 1.00000
+ 174 -33.39741 1.00000 -33.39741 1.00000
+ 175 -33.39644 1.00000 -33.39644 1.00000
+ 176 -33.39627 1.00000 -33.39627 1.00000
+ 177 -33.39610 1.00000 -33.39610 1.00000
+ 178 -33.36883 1.00000 -33.36883 1.00000
+ 179 -33.36798 1.00000 -33.36798 1.00000
+ 180 -33.36756 1.00000 -33.36756 1.00000
+ 181 -33.36704 1.00000 -33.36704 1.00000
+ 182 -33.35899 1.00000 -33.35899 1.00000
+ 183 -33.35884 1.00000 -33.35884 1.00000
+ 184 -33.35756 1.00000 -33.35756 1.00000
+ 185 -33.35571 1.00000 -33.35571 1.00000
+ 186 -33.32533 1.00000 -33.32533 1.00000
+ 187 -33.32526 1.00000 -33.32526 1.00000
+ 188 -14.55617 1.00000 -14.55617 1.00000
+ 189 -14.08452 1.00000 -14.08452 1.00000
+ 190 -14.06981 1.00000 -14.06981 1.00000
+ 191 -14.05710 1.00000 -14.05710 1.00000
+ 192 -14.03730 1.00000 -14.03730 1.00000
+ 193 -14.00668 1.00000 -14.00668 1.00000
+ 194 -13.96244 1.00000 -13.96244 1.00000
+ 195 -13.94866 1.00000 -13.94866 1.00000
+ 196 -13.89705 1.00000 -13.89705 1.00000
+ 197 -13.86327 1.00000 -13.86327 1.00000
+ 198 -13.81764 1.00000 -13.81764 1.00000
+ 199 -13.81033 1.00000 -13.81033 1.00000
+ 200 -13.73471 1.00000 -13.73471 1.00000
+ 201 -13.71653 1.00000 -13.71653 1.00000
+ 202 -13.66776 1.00000 -13.66776 1.00000
+ 203 -13.65626 1.00000 -13.65626 1.00000
+ 204 -13.64467 1.00000 -13.64467 1.00000
+ 205 -13.62718 1.00000 -13.62718 1.00000
+ 206 -13.58472 1.00000 -13.58472 1.00000
+ 207 -13.57991 1.00000 -13.57991 1.00000
+ 208 -13.57016 1.00000 -13.57016 1.00000
+ 209 -13.54466 1.00000 -13.54466 1.00000
+ 210 -13.50584 1.00000 -13.50584 1.00000
+ 211 -13.49527 1.00000 -13.49527 1.00000
+ 212 -13.46812 1.00000 -13.46812 1.00000
+ 213 -13.44289 1.00000 -13.44289 1.00000
+ 214 -13.41073 1.00000 -13.41073 1.00000
+ 215 -13.41062 1.00000 -13.41062 1.00000
+ 216 -13.39920 1.00000 -13.39920 1.00000
+ 217 -13.39785 1.00000 -13.39785 1.00000
+ 218 -13.39775 1.00000 -13.39775 1.00000
+ 219 -13.39391 1.00000 -13.39391 1.00000
+ 220 -13.38436 1.00000 -13.38436 1.00000
+ 221 -13.36746 1.00000 -13.36746 1.00000
+ 222 -13.36073 1.00000 -13.36073 1.00000
+ 223 -13.34985 1.00000 -13.34985 1.00000
+ 224 -13.33172 1.00000 -13.33172 1.00000
+ 225 -13.30750 1.00000 -13.30750 1.00000
+ 226 -13.30494 1.00000 -13.30494 1.00000
+ 227 -13.30429 1.00000 -13.30429 1.00000
+ 228 -13.28101 1.00000 -13.28101 1.00000
+ 229 -13.26861 1.00000 -13.26861 1.00000
+ 230 -13.20350 1.00000 -13.20350 1.00000
+ 231 -12.90384 1.00000 -12.90384 1.00000
+ 232 -12.89214 1.00000 -12.89214 1.00000
+ 233 -12.86488 1.00000 -12.86488 1.00000
+ 234 -12.83925 1.00000 -12.83925 1.00000
+ 235 -12.83273 1.00000 -12.83273 1.00000
+ 236 -11.57459 1.00000 -11.57459 1.00000
+ 237 0.25376 1.00000 0.25376 1.00000
+ 238 0.25477 1.00000 0.25477 1.00000
+ 239 0.25719 1.00000 0.25719 1.00000
+ 240 0.40466 1.00000 0.40466 1.00000
+ 241 0.70017 1.00000 0.70017 1.00000
+ 242 0.70932 1.00000 0.70932 1.00000
+ 243 0.71085 1.00000 0.71085 1.00000
+ 244 1.18054 1.00000 1.18054 1.00000
+ 245 1.18578 1.00000 1.18578 1.00000
+ 246 1.19615 1.00000 1.19615 1.00000
+ 247 1.19688 1.00000 1.19688 1.00000
+ 248 1.24931 1.00000 1.24931 1.00000
+ 249 1.32546 1.00000 1.32546 1.00000
+ 250 1.34363 1.00000 1.34363 1.00000
+ 251 1.34724 1.00000 1.34724 1.00000
+ 252 1.38474 1.00000 1.38474 1.00000
+ 253 1.39062 1.00000 1.39062 1.00000
+ 254 1.39795 1.00000 1.39795 1.00000
+ 255 1.42226 1.00000 1.42226 1.00000
+ 256 1.43351 1.00000 1.43351 1.00000
+ 257 1.43665 1.00000 1.43665 1.00000
+ 258 1.45270 1.00000 1.45270 1.00000
+ 259 1.47097 1.00000 1.47097 1.00000
+ 260 1.50301 1.00000 1.50301 1.00000
+ 261 1.52196 1.00000 1.52196 1.00000
+ 262 1.55467 1.00000 1.55467 1.00000
+ 263 1.56647 1.00000 1.56647 1.00000
+ 264 1.59176 1.00000 1.59176 1.00000
+ 265 1.65420 1.00000 1.65420 1.00000
+ 266 1.65997 1.00000 1.65997 1.00000
+ 267 1.67136 1.00000 1.67136 1.00000
+ 268 1.70512 1.00000 1.70512 1.00000
+ 269 1.77239 1.00000 1.77239 1.00000
+ 270 1.80896 1.00000 1.80896 1.00000
+ 271 1.99158 1.00000 1.99158 1.00000
+ 272 2.02879 1.00000 2.02879 1.00000
+ 273 2.06691 1.00000 2.06691 1.00000
+ 274 2.07976 1.00000 2.07976 1.00000
+ 275 2.09183 1.00000 2.09183 1.00000
+ 276 2.10550 1.00000 2.10550 1.00000
+ 277 2.25054 1.00000 2.25054 1.00000
+ 278 2.28645 1.00000 2.28645 1.00000
+ 279 2.33665 1.00000 2.33665 1.00000
+ 280 2.38105 1.00000 2.38105 1.00000
+ 281 2.39057 1.00000 2.39057 1.00000
+ 282 2.40299 1.00000 2.40299 1.00000
+ 283 2.42061 1.00000 2.42061 1.00000
+ 284 2.44172 1.00000 2.44172 1.00000
+ 285 2.53836 1.00000 2.53836 1.00000
+ 286 2.54573 1.00000 2.54573 1.00000
+ 287 2.61221 1.00000 2.61221 1.00000
+ 288 2.64001 1.00000 2.64001 1.00000
+ 289 2.65703 1.00000 2.65703 1.00000
+ 290 2.67190 1.00000 2.67190 1.00000
+ 291 2.72715 1.00000 2.72715 1.00000
+ 292 2.76456 1.00000 2.76456 1.00000
+ 293 2.89064 1.00000 2.89064 1.00000
+ 294 2.91392 1.00000 2.91392 1.00000
+ 295 2.91572 1.00000 2.91572 1.00000
+ 296 2.96612 1.00000 2.96612 1.00000
+ 297 3.04260 1.00000 3.04260 1.00000
+ 298 3.11331 1.00000 3.11331 1.00000
+ 299 3.23133 1.00000 3.23133 1.00000
+ 300 3.24898 1.00000 3.24898 1.00000
+ 301 3.32121 1.00000 3.32121 1.00000
+ 302 3.32372 1.00000 3.32372 1.00000
+ 303 3.40854 1.00000 3.40854 1.00000
+ 304 3.44265 1.00000 3.44265 1.00000
+ 305 3.47449 1.00000 3.47449 1.00000
+ 306 3.54546 1.00000 3.54546 1.00000
+ 307 3.67258 1.00000 3.67258 1.00000
+ 308 3.87425 1.00000 3.87425 1.00000
+ 309 3.87828 1.00000 3.87828 1.00000
+ 310 3.92671 1.00000 3.92671 1.00000
+ 311 3.94264 1.00000 3.94264 1.00000
+ 312 3.96134 1.00000 3.96134 1.00000
+ 313 3.99624 1.00000 3.99624 1.00000
+ 314 4.01421 1.00000 4.01421 1.00000
+ 315 4.01528 1.00000 4.01528 1.00000
+ 316 4.03069 1.00000 4.03069 1.00000
+ 317 4.05188 1.00000 4.05188 1.00000
+ 318 4.10617 1.00000 4.10617 1.00000
+ 319 4.10759 1.00000 4.10759 1.00000
+ 320 4.12031 1.00000 4.12031 1.00000
+ 321 4.13883 1.00000 4.13883 1.00000
+ 322 4.16467 1.00000 4.16467 1.00000
+ 323 4.16500 1.00000 4.16500 1.00000
+ 324 4.16733 1.00000 4.16733 1.00000
+ 325 4.18053 1.00000 4.18053 1.00000
+ 326 4.19887 1.00000 4.19887 1.00000
+ 327 4.22223 1.00000 4.22223 1.00000
+ 328 4.22234 1.00000 4.22234 1.00000
+ 329 4.22324 1.00000 4.22324 1.00000
+ 330 4.24470 1.00000 4.24470 1.00000
+ 331 4.26879 1.00000 4.26879 1.00000
+ 332 4.28397 1.00000 4.28397 1.00000
+ 333 4.28853 1.00000 4.28853 1.00000
+ 334 4.31966 1.00000 4.31966 1.00000
+ 335 4.33752 1.00000 4.33752 1.00000
+ 336 4.33790 1.00000 4.33790 1.00000
+ 337 4.36666 1.00000 4.36666 1.00000
+ 338 4.38711 1.00000 4.38711 1.00000
+ 339 4.38977 1.00000 4.38977 1.00000
+ 340 4.40238 1.00000 4.40238 1.00000
+ 341 4.42780 1.00000 4.42780 1.00000
+ 342 4.43883 1.00000 4.43883 1.00000
+ 343 4.45616 1.00000 4.45616 1.00000
+ 344 4.50196 1.00000 4.50196 1.00000
+ 345 4.51671 1.00000 4.51671 1.00000
+ 346 4.56466 1.00000 4.56466 1.00000
+ 347 4.56661 1.00000 4.56661 1.00000
+ 348 4.60604 1.00000 4.60604 1.00000
+ 349 4.60723 1.00000 4.60723 1.00000
+ 350 4.62663 1.00000 4.62663 1.00000
+ 351 4.65798 1.00000 4.65798 1.00000
+ 352 4.66186 1.00000 4.66186 1.00000
+ 353 4.68330 1.00000 4.68330 1.00000
+ 354 4.69672 1.00000 4.69672 1.00000
+ 355 4.72204 1.00000 4.72204 1.00000
+ 356 4.74675 1.00000 4.74675 1.00000
+ 357 4.77906 1.00000 4.77906 1.00000
+ 358 4.79411 1.00000 4.79411 1.00000
+ 359 4.79832 1.00000 4.79832 1.00000
+ 360 4.80952 1.00000 4.80952 1.00000
+ 361 4.83288 1.00000 4.83288 1.00000
+ 362 4.85376 1.00000 4.85376 1.00000
+ 363 4.87305 1.00000 4.87305 1.00000
+ 364 4.88947 1.00000 4.88947 1.00000
+ 365 4.91899 1.00000 4.91899 1.00000
+ 366 4.92835 1.00000 4.92835 1.00000
+ 367 4.95694 1.00000 4.95694 1.00000
+ 368 4.99161 1.00000 4.99161 1.00000
+ 369 5.02848 1.00000 5.02848 1.00000
+ 370 5.03256 1.00000 5.03256 1.00000
+ 371 5.08246 1.00000 5.08246 1.00000
+ 372 5.10537 1.00000 5.10537 1.00000
+ 373 5.16264 1.00000 5.16264 1.00000
+ 374 5.23395 1.00000 5.23395 1.00000
+ 375 5.24532 1.00000 5.24532 1.00000
+ 376 5.25686 1.00000 5.25686 1.00000
+ 377 5.31439 1.00000 5.31439 1.00000
+ 378 5.31551 1.00000 5.31551 1.00000
+ 379 5.36020 1.00000 5.36020 1.00000
+ 380 5.38666 1.00000 5.38666 1.00000
+ 381 7.57028 0.71290 7.57028 0.71290
+ 382 7.59524 0.65924 7.59524 0.65924
+ 383 7.60893 0.62785 7.60893 0.62785
+ 384 8.79784 0.00001 8.79784 0.00001
+ 385 11.73599 0.00000 11.73599 0.00000
+ 386 11.80337 0.00000 11.80337 0.00000
+ 387 12.33885 0.00000 12.33885 0.00000
+ 388 12.45433 0.00000 12.45433 0.00000
+ 389 12.47463 0.00000 12.47463 0.00000
+ 390 12.50737 0.00000 12.50737 0.00000
+ 391 12.58102 0.00000 12.58102 0.00000
+ 392 12.61365 0.00000 12.61365 0.00000
+ 393 12.67204 0.00000 12.67204 0.00000
+ 394 12.70695 0.00000 12.70695 0.00000
+ 395 12.75464 0.00000 12.75464 0.00000
+ 396 12.86025 0.00000 12.86025 0.00000
+ 397 13.12741 0.00000 13.12741 0.00000
+ 398 13.18655 0.00000 13.18655 0.00000
+ 399 13.29255 0.00000 13.29255 0.00000
+ 400 13.39775 0.00000 13.39775 0.00000
+ 401 13.91467 0.00000 13.91467 0.00000
+ 402 14.00795 0.00000 14.00795 0.00000
+ 403 14.01390 0.00000 14.01390 0.00000
+ 404 14.02923 0.00000 14.02923 0.00000
+ 405 14.13000 0.00000 14.13000 0.00000
+ 406 14.13792 0.00000 14.13792 0.00000
+ 407 14.28008 0.00000 14.28008 0.00000
+ 408 14.55348 0.00000 14.55348 0.00000
+ 409 14.56024 0.00000 14.56024 0.00000
+ 410 14.57013 0.00000 14.57013 0.00000
+ 411 14.64476 0.00000 14.64476 0.00000
+ 412 14.68153 0.00000 14.68153 0.00000
+ 413 14.71234 0.00000 14.71234 0.00000
+ 414 14.73651 0.00000 14.73651 0.00000
+ 415 14.75291 0.00000 14.75291 0.00000
+ 416 14.99174 0.00000 14.99174 0.00000
+ 417 15.00854 0.00000 15.00854 0.00000
+ 418 15.06871 0.00000 15.06871 0.00000
+ 419 15.16300 0.00000 15.16300 0.00000
+ 420 15.19119 0.00000 15.19119 0.00000
+ 421 15.31699 0.00000 15.31699 0.00000
+ 422 15.33803 0.00000 15.33803 0.00000
+ 423 15.42487 0.00000 15.42487 0.00000
+ 424 15.43285 0.00000 15.43285 0.00000
+ 425 15.52549 0.00000 15.52549 0.00000
+ 426 15.55331 0.00000 15.55331 0.00000
+ 427 15.64290 0.00000 15.64290 0.00000
+ 428 15.64762 0.00000 15.64762 0.00000
+ 429 15.66387 0.00000 15.66387 0.00000
+ 430 15.73174 0.00000 15.73174 0.00000
+ 431 15.74079 0.00000 15.74079 0.00000
+ 432 15.82921 0.00000 15.82921 0.00000
+ 433 15.89114 0.00000 15.89114 0.00000
+ 434 15.94699 0.00000 15.94699 0.00000
+ 435 16.12518 0.00000 16.12518 0.00000
+ 436 16.22000 0.00000 16.22000 0.00000
+ 437 16.32011 0.00000 16.32011 0.00000
+ 438 16.36389 0.00000 16.36389 0.00000
+ 439 16.37181 0.00000 16.37181 0.00000
+ 440 16.43126 0.00000 16.43126 0.00000
+ 441 16.44627 0.00000 16.44627 0.00000
+ 442 16.46249 0.00000 16.46249 0.00000
+ 443 16.62703 0.00000 16.62703 0.00000
+ 444 16.66917 0.00000 16.66917 0.00000
+ 445 16.67685 0.00000 16.67685 0.00000
+ 446 16.84576 0.00000 16.84576 0.00000
+ 447 16.87228 0.00000 16.87228 0.00000
+ 448 16.87571 0.00000 16.87571 0.00000
+ 449 16.88704 0.00000 16.88704 0.00000
+ 450 16.98299 0.00000 16.98299 0.00000
+ 451 17.02287 0.00000 17.02287 0.00000
+ 452 17.04661 0.00000 17.04661 0.00000
+ 453 17.06878 0.00000 17.06878 0.00000
+ 454 17.11640 0.00000 17.11640 0.00000
+ 455 17.14794 0.00000 17.14794 0.00000
+ 456 17.23492 0.00000 17.23492 0.00000
+ 457 17.23574 0.00000 17.23574 0.00000
+ 458 17.31277 0.00000 17.31277 0.00000
+ 459 17.33896 0.00000 17.33896 0.00000
+ 460 17.41357 0.00000 17.41357 0.00000
+ 461 17.48238 0.00000 17.48238 0.00000
+ 462 17.56248 0.00000 17.56248 0.00000
+ 463 17.65195 0.00000 17.65195 0.00000
+
+Fermi level: 7.66123
+
+Gap: 1.189 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.07637 -0.01207 0.09255
+ 1 Mg -0.00908 -0.00153 0.00501
+ 2 Mg -0.04151 0.01796 -0.11179
+ 3 Mg -0.00548 -0.00093 0.00303
+ 4 Mg 0.08430 0.03561 -0.07938
+ 5 Mg 0.02883 0.04986 -0.09040
+ 6 Mg -0.00928 -0.10738 -0.02637
+ 7 Mg 0.02281 0.00386 -0.01259
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.04093 -0.04632 -0.10038
+ 10 Mg 0.10191 -0.02776 0.01822
+ 11 Mg -0.00435 0.00978 -0.03270
+ 12 Mg 0.00166 0.00028 -0.00092
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.04077 0.05550 -0.05686
+ 15 Mg 0.02832 0.01551 -0.00642
+ 16 Mg 0.09185 0.06877 0.02709
+ 17 Mg 0.01003 -0.10412 -0.03703
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.01003 0.10412 0.03703
+ 20 Mg -0.02265 -0.01877 -0.04678
+ 21 Mg 0.02341 -0.00676 -0.02214
+ 22 Mg 0.11692 -0.00160 -0.03170
+ 23 Mg -0.02738 0.00588 -0.01998
+ 24 Mg 0.02738 -0.00588 0.01998
+ 25 Mg -0.11692 0.00160 0.03170
+ 26 Mg -0.02341 0.00676 0.02214
+ 27 Mg 0.02265 0.01877 0.04678
+ 28 Mg -0.02281 -0.00386 0.01259
+ 29 Mg 0.00928 0.10738 0.02637
+ 30 Mg 0.00000 0.00000 -0.00000
+ 31 Mg -0.09185 -0.06877 -0.02709
+ 32 Mg -0.02832 -0.01551 0.00642
+ 33 Mg 0.04077 -0.05550 0.05686
+ 34 Mg -0.00166 -0.00028 0.00092
+ 35 Mg 0.00435 -0.00978 0.03270
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg -0.10191 0.02776 -0.01822
+ 38 Mg -0.04093 0.04632 0.10038
+ 39 Mg 0.00908 0.00153 -0.00501
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.02883 -0.04986 0.09040
+ 42 Mg -0.08430 -0.03561 0.07938
+ 43 Mg 0.00548 0.00093 -0.00303
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.04151 -0.01796 0.11179
+ 46 Mg -0.07637 0.01207 -0.09255
+ 47 O 0.00000 -0.00000 0.00000
+ 48 O 0.05204 -0.10672 0.01969
+ 49 O 0.06420 0.03830 -0.03065
+ 50 O 0.14365 0.08605 0.00658
+ 51 O -0.01131 0.01512 0.01023
+ 52 O -0.06420 -0.03830 0.03065
+ 53 O -0.23584 -0.06590 -0.03427
+ 54 O -0.05204 0.10672 -0.01969
+ 55 O 0.00231 -0.00303 -0.00543
+ 56 O -0.10625 0.00808 0.22312
+ 57 O 0.01131 -0.01512 -0.01023
+ 58 O 0.16395 0.00214 0.01996
+ 59 O -0.14365 -0.08605 -0.00658
+ 60 O -0.14242 -0.01568 0.03406
+ 61 O 0.06599 0.03673 -0.14690
+ 62 O 0.01119 0.00639 0.02223
+ 63 O -0.01833 -0.01783 -0.02762
+ 64 O 0.00488 0.00425 0.00146
+ 65 O -0.01734 0.11258 -0.03884
+ 66 O -0.10253 0.18547 -0.12894
+ 67 O 0.00918 0.01629 0.03267
+ 68 O -0.09686 0.16415 -0.12520
+ 69 O -0.06968 0.05497 -0.14288
+ 70 O -0.10339 -0.02587 0.10164
+ 71 O 0.08819 -0.04686 -0.13457
+ 72 O 0.00846 0.02300 0.02238
+ 73 O 0.09741 -0.05029 0.12757
+ 74 O 0.06719 -0.01609 -0.04189
+ 75 O -0.00918 -0.01629 -0.03267
+ 76 O 0.10253 -0.18547 0.12894
+ 77 O -0.00488 -0.00425 -0.00146
+ 78 O 0.01833 0.01783 0.02762
+ 79 O -0.01119 -0.00639 -0.02223
+ 80 O -0.01030 -0.01877 0.00170
+ 81 O -0.09741 0.05029 -0.12757
+ 82 O -0.00846 -0.02300 -0.02238
+ 83 O 0.10339 0.02587 -0.10164
+ 84 O 0.06968 -0.05497 0.14288
+ 85 O 0.09686 -0.16415 0.12520
+ 86 O 0.10625 -0.00808 -0.22312
+ 87 O -0.00231 0.00303 0.00543
+ 88 O -0.06719 0.01609 0.04189
+ 89 O 0.23584 0.06590 0.03427
+ 90 O -0.06599 -0.03673 0.14690
+ 91 O 0.14242 0.01568 -0.03406
+ 92 O 0.01030 0.01877 -0.00170
+ 93 O -0.16395 -0.00214 -0.01996
+ 94 O 0.01734 -0.11258 0.03884
+ 95 O -0.08819 0.04686 0.13457
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg O OOMg
+ MgO MggMg Mg
+ OOMO O OMO O
+ OMgMg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.276079 0.153854 7.847908 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.587558 -2.180483 7.121427 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.160265 5.223536 7.798541 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438925 2.904927 7.117013 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.881927 0.163261 7.815053 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716351 0.603460 6.384162 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.570503 -2.203630 7.109489 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.012285 -1.741029 5.686177 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.045092 5.260948 7.917018 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.554309 5.647089 6.410557 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.717820 2.921911 7.054933 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.810125 3.349275 5.665777 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.483104 0.498309 6.461946 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.883761 1.083837 4.969406 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.807115 1.398395 3.542589 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160687 -1.765810 5.679572 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004511 -0.848849 2.859867 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.555613 5.614841 6.348481 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.039075 6.044573 4.958232 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.551670 6.526924 3.543825 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.242290 3.348624 5.661293 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.804839 4.204834 2.878145 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.989121 1.026534 4.995614 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.398376 1.508884 3.581207 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.881838 1.938616 2.190958 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.143890 -0.873629 2.853262 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.585673 -0.411028 1.429950 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.244566 6.155063 4.996849 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.553690 6.469621 3.570033 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.045653 7.055148 2.077493 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.247576 4.204183 2.873661 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.719630 4.631547 1.484505 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.991759 1.906369 2.128881 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.482543 2.292510 0.622421 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.743734 -0.434176 1.418012 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.153802 6.949997 2.155276 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.555523 7.390197 0.724386 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.876376 4.648531 1.422426 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.597716 2.329922 0.740898 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.713530 7.399604 0.691531 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.319559 -0.169308 4.607274 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.305087 7.727365 3.895175 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.673598 5.100443 4.665549 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.150662 2.613710 3.910783 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.867636 -0.173908 4.644264 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.838128 0.272733 3.190347 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.882108 7.722766 3.932165 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.870866 8.138916 2.492441 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.283807 8.579639 1.106854 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.713212 4.939748 4.628656 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.055147 5.374785 3.192982 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.236148 2.453015 3.873890 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.701269 3.053433 2.489342 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.183741 3.497356 1.039654 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718697 0.300308 3.205236 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.853259 0.710361 1.752608 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.872538 1.156566 0.357571 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.739117 8.165834 2.485111 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.877812 8.604760 1.044570 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.739633 6.411886 8.195159 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.733847 5.603264 3.044949 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.743788 5.812278 1.749451 ( 0.0000, 0.0000, 0.0000)
+ 70 O 6.000901 6.235079 0.383434 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.704007 2.949991 2.250770 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.006520 3.484232 1.078635 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.590555 1.303274 8.220181 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.323728 0.703593 1.778359 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.697818 1.141572 0.344280 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.315263 -1.051302 7.494868 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.435087 6.396892 8.181868 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290710 6.843097 6.786830 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718753 7.253150 5.334203 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.437043 5.810300 1.785446 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.846895 6.250184 0.319258 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.430930 4.069225 7.460803 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.563450 1.318379 8.156005 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.181238 1.741179 6.789988 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.703604 1.950193 5.494490 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.846356 -1.026181 7.432585 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.433415 -0.585458 6.046998 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.886277 6.849865 6.761080 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.400677 7.280724 5.349092 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.746290 4.056102 7.499784 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.263818 4.500025 6.050097 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.000408 1.743158 6.753993 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.617697 2.178672 5.346457 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.698333 -0.612376 6.054328 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.733444 4.603466 6.288668 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:12:15 103.853890 -3.02 -0.0000
+iter: 2 16:12:20 103.853263 -4.08 -3.28 -0.0000
+iter: 3 16:12:24 103.854602c -5.09 -3.30 -0.0000
+iter: 4 16:12:28 103.855425c -5.43 -3.40 -0.0000
+iter: 5 16:12:33 103.855727c -5.35 -3.55 -0.0000
+iter: 6 16:12:37 103.855885c -6.05 -3.79 -0.0000
+iter: 7 16:12:41 103.855882c -7.12 -4.10c +0.0000
+iter: 8 16:12:46 103.855898c -6.61 -4.15c +0.0000
+iter: 9 16:12:50 103.855901c -7.80c -4.55c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1266.570185
+Potential: +1889.692529
+External: +0.000000
+XC: -529.474706
+Entropy (-ST): -0.379889
+Local: +10.398208
+SIC: +0.000000
+--------------------------
+Free energy: +103.665956
+Extrapolated: +103.855901
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.12549 1.00000 -67.12549 1.00000
+ 1 -67.12437 1.00000 -67.12437 1.00000
+ 2 -67.11956 1.00000 -67.11956 1.00000
+ 3 -67.11751 1.00000 -67.11751 1.00000
+ 4 -67.11666 1.00000 -67.11666 1.00000
+ 5 -67.11660 1.00000 -67.11660 1.00000
+ 6 -67.11644 1.00000 -67.11644 1.00000
+ 7 -67.11348 1.00000 -67.11348 1.00000
+ 8 -67.11287 1.00000 -67.11287 1.00000
+ 9 -67.11260 1.00000 -67.11260 1.00000
+ 10 -67.11246 1.00000 -67.11246 1.00000
+ 11 -67.11245 1.00000 -67.11245 1.00000
+ 12 -67.11215 1.00000 -67.11215 1.00000
+ 13 -67.09983 1.00000 -67.09983 1.00000
+ 14 -67.09982 1.00000 -67.09982 1.00000
+ 15 -67.09946 1.00000 -67.09946 1.00000
+ 16 -67.09886 1.00000 -67.09886 1.00000
+ 17 -67.06499 1.00000 -67.06499 1.00000
+ 18 -67.06498 1.00000 -67.06498 1.00000
+ 19 -67.06472 1.00000 -67.06472 1.00000
+ 20 -67.06411 1.00000 -67.06411 1.00000
+ 21 -67.00898 1.00000 -67.00898 1.00000
+ 22 -67.00830 1.00000 -67.00830 1.00000
+ 23 -67.00518 1.00000 -67.00518 1.00000
+ 24 -66.98787 1.00000 -66.98787 1.00000
+ 25 -66.98661 1.00000 -66.98661 1.00000
+ 26 -66.98545 1.00000 -66.98545 1.00000
+ 27 -66.98538 1.00000 -66.98538 1.00000
+ 28 -66.97713 1.00000 -66.97713 1.00000
+ 29 -66.97665 1.00000 -66.97665 1.00000
+ 30 -66.95706 1.00000 -66.95706 1.00000
+ 31 -66.95655 1.00000 -66.95655 1.00000
+ 32 -66.95473 1.00000 -66.95473 1.00000
+ 33 -66.95456 1.00000 -66.95456 1.00000
+ 34 -66.94971 1.00000 -66.94971 1.00000
+ 35 -66.94934 1.00000 -66.94934 1.00000
+ 36 -66.79094 1.00000 -66.79094 1.00000
+ 37 -66.79022 1.00000 -66.79022 1.00000
+ 38 -66.75244 1.00000 -66.75244 1.00000
+ 39 -66.75171 1.00000 -66.75171 1.00000
+ 40 -66.74433 1.00000 -66.74433 1.00000
+ 41 -66.69507 1.00000 -66.69507 1.00000
+ 42 -66.69492 1.00000 -66.69492 1.00000
+ 43 -66.69474 1.00000 -66.69474 1.00000
+ 44 -66.69402 1.00000 -66.69402 1.00000
+ 45 -66.66344 1.00000 -66.66344 1.00000
+ 46 -66.66340 1.00000 -66.66340 1.00000
+ 47 -33.90179 1.00000 -33.90179 1.00000
+ 48 -33.88613 1.00000 -33.88613 1.00000
+ 49 -33.87823 1.00000 -33.87823 1.00000
+ 50 -33.87722 1.00000 -33.87722 1.00000
+ 51 -33.87539 1.00000 -33.87539 1.00000
+ 52 -33.87531 1.00000 -33.87531 1.00000
+ 53 -33.87478 1.00000 -33.87478 1.00000
+ 54 -33.87462 1.00000 -33.87462 1.00000
+ 55 -33.87103 1.00000 -33.87103 1.00000
+ 56 -33.87098 1.00000 -33.87098 1.00000
+ 57 -33.86976 1.00000 -33.86976 1.00000
+ 58 -33.86820 1.00000 -33.86820 1.00000
+ 59 -33.86733 1.00000 -33.86733 1.00000
+ 60 -33.86722 1.00000 -33.86722 1.00000
+ 61 -33.86551 1.00000 -33.86551 1.00000
+ 62 -33.86362 1.00000 -33.86362 1.00000
+ 63 -33.86284 1.00000 -33.86284 1.00000
+ 64 -33.86104 1.00000 -33.86104 1.00000
+ 65 -33.85633 1.00000 -33.85633 1.00000
+ 66 -33.85527 1.00000 -33.85527 1.00000
+ 67 -33.85241 1.00000 -33.85241 1.00000
+ 68 -33.85033 1.00000 -33.85033 1.00000
+ 69 -33.85009 1.00000 -33.85009 1.00000
+ 70 -33.84992 1.00000 -33.84992 1.00000
+ 71 -33.84699 1.00000 -33.84699 1.00000
+ 72 -33.84696 1.00000 -33.84696 1.00000
+ 73 -33.84597 1.00000 -33.84597 1.00000
+ 74 -33.84498 1.00000 -33.84498 1.00000
+ 75 -33.84479 1.00000 -33.84479 1.00000
+ 76 -33.84449 1.00000 -33.84449 1.00000
+ 77 -33.84196 1.00000 -33.84196 1.00000
+ 78 -33.84096 1.00000 -33.84096 1.00000
+ 79 -33.83970 1.00000 -33.83970 1.00000
+ 80 -33.83937 1.00000 -33.83937 1.00000
+ 81 -33.83711 1.00000 -33.83711 1.00000
+ 82 -33.83652 1.00000 -33.83652 1.00000
+ 83 -33.83587 1.00000 -33.83587 1.00000
+ 84 -33.83457 1.00000 -33.83457 1.00000
+ 85 -33.83323 1.00000 -33.83323 1.00000
+ 86 -33.83212 1.00000 -33.83212 1.00000
+ 87 -33.83096 1.00000 -33.83096 1.00000
+ 88 -33.83087 1.00000 -33.83087 1.00000
+ 89 -33.83039 1.00000 -33.83039 1.00000
+ 90 -33.82762 1.00000 -33.82762 1.00000
+ 91 -33.82686 1.00000 -33.82686 1.00000
+ 92 -33.82638 1.00000 -33.82638 1.00000
+ 93 -33.82434 1.00000 -33.82434 1.00000
+ 94 -33.82406 1.00000 -33.82406 1.00000
+ 95 -33.82320 1.00000 -33.82320 1.00000
+ 96 -33.82190 1.00000 -33.82190 1.00000
+ 97 -33.82105 1.00000 -33.82105 1.00000
+ 98 -33.80521 1.00000 -33.80521 1.00000
+ 99 -33.80450 1.00000 -33.80450 1.00000
+ 100 -33.80388 1.00000 -33.80388 1.00000
+ 101 -33.80289 1.00000 -33.80289 1.00000
+ 102 -33.79974 1.00000 -33.79974 1.00000
+ 103 -33.79784 1.00000 -33.79784 1.00000
+ 104 -33.79601 1.00000 -33.79601 1.00000
+ 105 -33.79538 1.00000 -33.79538 1.00000
+ 106 -33.79070 1.00000 -33.79070 1.00000
+ 107 -33.79020 1.00000 -33.79020 1.00000
+ 108 -33.78802 1.00000 -33.78802 1.00000
+ 109 -33.78800 1.00000 -33.78800 1.00000
+ 110 -33.77236 1.00000 -33.77236 1.00000
+ 111 -33.75267 1.00000 -33.75267 1.00000
+ 112 -33.75181 1.00000 -33.75181 1.00000
+ 113 -33.75002 1.00000 -33.75002 1.00000
+ 114 -33.74647 1.00000 -33.74647 1.00000
+ 115 -33.74614 1.00000 -33.74614 1.00000
+ 116 -33.74551 1.00000 -33.74551 1.00000
+ 117 -33.74074 1.00000 -33.74074 1.00000
+ 118 -33.74010 1.00000 -33.74010 1.00000
+ 119 -33.73984 1.00000 -33.73984 1.00000
+ 120 -33.73769 1.00000 -33.73769 1.00000
+ 121 -33.73686 1.00000 -33.73686 1.00000
+ 122 -33.73597 1.00000 -33.73597 1.00000
+ 123 -33.72888 1.00000 -33.72888 1.00000
+ 124 -33.72849 1.00000 -33.72849 1.00000
+ 125 -33.72168 1.00000 -33.72168 1.00000
+ 126 -33.72078 1.00000 -33.72078 1.00000
+ 127 -33.71875 1.00000 -33.71875 1.00000
+ 128 -33.71743 1.00000 -33.71743 1.00000
+ 129 -33.71643 1.00000 -33.71643 1.00000
+ 130 -33.71605 1.00000 -33.71605 1.00000
+ 131 -33.71511 1.00000 -33.71511 1.00000
+ 132 -33.70903 1.00000 -33.70903 1.00000
+ 133 -33.70662 1.00000 -33.70662 1.00000
+ 134 -33.70599 1.00000 -33.70599 1.00000
+ 135 -33.70478 1.00000 -33.70478 1.00000
+ 136 -33.69537 1.00000 -33.69537 1.00000
+ 137 -33.69260 1.00000 -33.69260 1.00000
+ 138 -33.69198 1.00000 -33.69198 1.00000
+ 139 -33.69084 1.00000 -33.69084 1.00000
+ 140 -33.68906 1.00000 -33.68906 1.00000
+ 141 -33.68902 1.00000 -33.68902 1.00000
+ 142 -33.68651 1.00000 -33.68651 1.00000
+ 143 -33.68379 1.00000 -33.68379 1.00000
+ 144 -33.68356 1.00000 -33.68356 1.00000
+ 145 -33.68290 1.00000 -33.68290 1.00000
+ 146 -33.68043 1.00000 -33.68043 1.00000
+ 147 -33.68025 1.00000 -33.68025 1.00000
+ 148 -33.68025 1.00000 -33.68025 1.00000
+ 149 -33.66452 1.00000 -33.66452 1.00000
+ 150 -33.66312 1.00000 -33.66312 1.00000
+ 151 -33.66244 1.00000 -33.66244 1.00000
+ 152 -33.66237 1.00000 -33.66237 1.00000
+ 153 -33.65327 1.00000 -33.65327 1.00000
+ 154 -33.65074 1.00000 -33.65074 1.00000
+ 155 -33.52681 1.00000 -33.52681 1.00000
+ 156 -33.52601 1.00000 -33.52601 1.00000
+ 157 -33.52526 1.00000 -33.52526 1.00000
+ 158 -33.52449 1.00000 -33.52449 1.00000
+ 159 -33.52125 1.00000 -33.52125 1.00000
+ 160 -33.52061 1.00000 -33.52061 1.00000
+ 161 -33.48902 1.00000 -33.48902 1.00000
+ 162 -33.48837 1.00000 -33.48837 1.00000
+ 163 -33.48803 1.00000 -33.48803 1.00000
+ 164 -33.48736 1.00000 -33.48736 1.00000
+ 165 -33.48479 1.00000 -33.48479 1.00000
+ 166 -33.48461 1.00000 -33.48461 1.00000
+ 167 -33.48367 1.00000 -33.48367 1.00000
+ 168 -33.47805 1.00000 -33.47805 1.00000
+ 169 -33.47541 1.00000 -33.47541 1.00000
+ 170 -33.44155 1.00000 -33.44155 1.00000
+ 171 -33.44149 1.00000 -33.44149 1.00000
+ 172 -33.44075 1.00000 -33.44075 1.00000
+ 173 -33.44049 1.00000 -33.44049 1.00000
+ 174 -33.43959 1.00000 -33.43959 1.00000
+ 175 -33.43838 1.00000 -33.43838 1.00000
+ 176 -33.43832 1.00000 -33.43832 1.00000
+ 177 -33.43798 1.00000 -33.43798 1.00000
+ 178 -33.41194 1.00000 -33.41194 1.00000
+ 179 -33.41194 1.00000 -33.41194 1.00000
+ 180 -33.40927 1.00000 -33.40927 1.00000
+ 181 -33.40911 1.00000 -33.40911 1.00000
+ 182 -33.40812 1.00000 -33.40812 1.00000
+ 183 -33.40793 1.00000 -33.40793 1.00000
+ 184 -33.40741 1.00000 -33.40741 1.00000
+ 185 -33.40713 1.00000 -33.40713 1.00000
+ 186 -33.37434 1.00000 -33.37434 1.00000
+ 187 -33.37433 1.00000 -33.37433 1.00000
+ 188 -14.54454 1.00000 -14.54454 1.00000
+ 189 -14.06089 1.00000 -14.06089 1.00000
+ 190 -14.05502 1.00000 -14.05502 1.00000
+ 191 -14.04774 1.00000 -14.04774 1.00000
+ 192 -14.01912 1.00000 -14.01912 1.00000
+ 193 -13.97498 1.00000 -13.97498 1.00000
+ 194 -13.95735 1.00000 -13.95735 1.00000
+ 195 -13.93279 1.00000 -13.93279 1.00000
+ 196 -13.89859 1.00000 -13.89859 1.00000
+ 197 -13.86052 1.00000 -13.86052 1.00000
+ 198 -13.83186 1.00000 -13.83186 1.00000
+ 199 -13.81419 1.00000 -13.81419 1.00000
+ 200 -13.75261 1.00000 -13.75261 1.00000
+ 201 -13.69921 1.00000 -13.69921 1.00000
+ 202 -13.65602 1.00000 -13.65602 1.00000
+ 203 -13.64824 1.00000 -13.64824 1.00000
+ 204 -13.64692 1.00000 -13.64692 1.00000
+ 205 -13.60059 1.00000 -13.60059 1.00000
+ 206 -13.56667 1.00000 -13.56667 1.00000
+ 207 -13.55461 1.00000 -13.55461 1.00000
+ 208 -13.54440 1.00000 -13.54440 1.00000
+ 209 -13.54063 1.00000 -13.54063 1.00000
+ 210 -13.50587 1.00000 -13.50587 1.00000
+ 211 -13.48843 1.00000 -13.48843 1.00000
+ 212 -13.47473 1.00000 -13.47473 1.00000
+ 213 -13.46152 1.00000 -13.46152 1.00000
+ 214 -13.41463 1.00000 -13.41463 1.00000
+ 215 -13.41216 1.00000 -13.41216 1.00000
+ 216 -13.40880 1.00000 -13.40880 1.00000
+ 217 -13.40752 1.00000 -13.40752 1.00000
+ 218 -13.40620 1.00000 -13.40620 1.00000
+ 219 -13.40256 1.00000 -13.40256 1.00000
+ 220 -13.40038 1.00000 -13.40038 1.00000
+ 221 -13.37501 1.00000 -13.37501 1.00000
+ 222 -13.36999 1.00000 -13.36999 1.00000
+ 223 -13.35386 1.00000 -13.35386 1.00000
+ 224 -13.34235 1.00000 -13.34235 1.00000
+ 225 -13.33283 1.00000 -13.33283 1.00000
+ 226 -13.31730 1.00000 -13.31730 1.00000
+ 227 -13.31185 1.00000 -13.31185 1.00000
+ 228 -13.30718 1.00000 -13.30718 1.00000
+ 229 -13.29391 1.00000 -13.29391 1.00000
+ 230 -13.20321 1.00000 -13.20321 1.00000
+ 231 -12.90961 1.00000 -12.90961 1.00000
+ 232 -12.89874 1.00000 -12.89874 1.00000
+ 233 -12.87118 1.00000 -12.87118 1.00000
+ 234 -12.83952 1.00000 -12.83952 1.00000
+ 235 -12.83513 1.00000 -12.83513 1.00000
+ 236 -11.59811 1.00000 -11.59811 1.00000
+ 237 0.26127 1.00000 0.26127 1.00000
+ 238 0.26338 1.00000 0.26338 1.00000
+ 239 0.26356 1.00000 0.26356 1.00000
+ 240 0.41071 1.00000 0.41071 1.00000
+ 241 0.71489 1.00000 0.71489 1.00000
+ 242 0.72543 1.00000 0.72543 1.00000
+ 243 0.72573 1.00000 0.72573 1.00000
+ 244 1.18020 1.00000 1.18020 1.00000
+ 245 1.18390 1.00000 1.18390 1.00000
+ 246 1.18438 1.00000 1.18438 1.00000
+ 247 1.18607 1.00000 1.18607 1.00000
+ 248 1.23470 1.00000 1.23470 1.00000
+ 249 1.32063 1.00000 1.32063 1.00000
+ 250 1.35295 1.00000 1.35295 1.00000
+ 251 1.35517 1.00000 1.35517 1.00000
+ 252 1.39778 1.00000 1.39778 1.00000
+ 253 1.40231 1.00000 1.40231 1.00000
+ 254 1.40412 1.00000 1.40412 1.00000
+ 255 1.41934 1.00000 1.41934 1.00000
+ 256 1.43668 1.00000 1.43668 1.00000
+ 257 1.44094 1.00000 1.44094 1.00000
+ 258 1.45404 1.00000 1.45404 1.00000
+ 259 1.46292 1.00000 1.46292 1.00000
+ 260 1.51667 1.00000 1.51667 1.00000
+ 261 1.54286 1.00000 1.54286 1.00000
+ 262 1.55127 1.00000 1.55127 1.00000
+ 263 1.58059 1.00000 1.58059 1.00000
+ 264 1.60584 1.00000 1.60584 1.00000
+ 265 1.65783 1.00000 1.65783 1.00000
+ 266 1.66864 1.00000 1.66864 1.00000
+ 267 1.67109 1.00000 1.67109 1.00000
+ 268 1.70639 1.00000 1.70639 1.00000
+ 269 1.77298 1.00000 1.77298 1.00000
+ 270 1.80324 1.00000 1.80324 1.00000
+ 271 1.98927 1.00000 1.98927 1.00000
+ 272 2.02947 1.00000 2.02947 1.00000
+ 273 2.06126 1.00000 2.06126 1.00000
+ 274 2.08380 1.00000 2.08380 1.00000
+ 275 2.09962 1.00000 2.09962 1.00000
+ 276 2.11277 1.00000 2.11277 1.00000
+ 277 2.24474 1.00000 2.24474 1.00000
+ 278 2.28883 1.00000 2.28883 1.00000
+ 279 2.34364 1.00000 2.34364 1.00000
+ 280 2.36802 1.00000 2.36802 1.00000
+ 281 2.39727 1.00000 2.39727 1.00000
+ 282 2.39800 1.00000 2.39800 1.00000
+ 283 2.40690 1.00000 2.40690 1.00000
+ 284 2.41992 1.00000 2.41992 1.00000
+ 285 2.53800 1.00000 2.53800 1.00000
+ 286 2.53811 1.00000 2.53811 1.00000
+ 287 2.61371 1.00000 2.61371 1.00000
+ 288 2.63107 1.00000 2.63107 1.00000
+ 289 2.65781 1.00000 2.65781 1.00000
+ 290 2.67519 1.00000 2.67519 1.00000
+ 291 2.73012 1.00000 2.73012 1.00000
+ 292 2.75726 1.00000 2.75726 1.00000
+ 293 2.89062 1.00000 2.89062 1.00000
+ 294 2.91458 1.00000 2.91458 1.00000
+ 295 2.91458 1.00000 2.91458 1.00000
+ 296 2.96281 1.00000 2.96281 1.00000
+ 297 3.02975 1.00000 3.02975 1.00000
+ 298 3.11942 1.00000 3.11942 1.00000
+ 299 3.23691 1.00000 3.23691 1.00000
+ 300 3.25478 1.00000 3.25478 1.00000
+ 301 3.32398 1.00000 3.32398 1.00000
+ 302 3.32726 1.00000 3.32726 1.00000
+ 303 3.40743 1.00000 3.40743 1.00000
+ 304 3.44909 1.00000 3.44909 1.00000
+ 305 3.47361 1.00000 3.47361 1.00000
+ 306 3.54837 1.00000 3.54837 1.00000
+ 307 3.66249 1.00000 3.66249 1.00000
+ 308 3.87140 1.00000 3.87140 1.00000
+ 309 3.88920 1.00000 3.88920 1.00000
+ 310 3.94088 1.00000 3.94088 1.00000
+ 311 3.94744 1.00000 3.94744 1.00000
+ 312 3.96891 1.00000 3.96891 1.00000
+ 313 3.99221 1.00000 3.99221 1.00000
+ 314 4.02366 1.00000 4.02366 1.00000
+ 315 4.02959 1.00000 4.02959 1.00000
+ 316 4.04031 1.00000 4.04031 1.00000
+ 317 4.04442 1.00000 4.04442 1.00000
+ 318 4.11391 1.00000 4.11391 1.00000
+ 319 4.11472 1.00000 4.11472 1.00000
+ 320 4.12293 1.00000 4.12293 1.00000
+ 321 4.14741 1.00000 4.14741 1.00000
+ 322 4.15830 1.00000 4.15830 1.00000
+ 323 4.17140 1.00000 4.17140 1.00000
+ 324 4.17887 1.00000 4.17887 1.00000
+ 325 4.18325 1.00000 4.18325 1.00000
+ 326 4.19617 1.00000 4.19617 1.00000
+ 327 4.20237 1.00000 4.20237 1.00000
+ 328 4.21872 1.00000 4.21872 1.00000
+ 329 4.22965 1.00000 4.22965 1.00000
+ 330 4.23228 1.00000 4.23228 1.00000
+ 331 4.26681 1.00000 4.26681 1.00000
+ 332 4.27242 1.00000 4.27242 1.00000
+ 333 4.30042 1.00000 4.30042 1.00000
+ 334 4.30570 1.00000 4.30570 1.00000
+ 335 4.33600 1.00000 4.33600 1.00000
+ 336 4.35174 1.00000 4.35174 1.00000
+ 337 4.35288 1.00000 4.35288 1.00000
+ 338 4.38819 1.00000 4.38819 1.00000
+ 339 4.39308 1.00000 4.39308 1.00000
+ 340 4.40338 1.00000 4.40338 1.00000
+ 341 4.41131 1.00000 4.41131 1.00000
+ 342 4.46525 1.00000 4.46525 1.00000
+ 343 4.46736 1.00000 4.46736 1.00000
+ 344 4.50203 1.00000 4.50203 1.00000
+ 345 4.51103 1.00000 4.51103 1.00000
+ 346 4.54553 1.00000 4.54553 1.00000
+ 347 4.55279 1.00000 4.55279 1.00000
+ 348 4.59151 1.00000 4.59151 1.00000
+ 349 4.59319 1.00000 4.59319 1.00000
+ 350 4.62576 1.00000 4.62576 1.00000
+ 351 4.64822 1.00000 4.64822 1.00000
+ 352 4.66460 1.00000 4.66460 1.00000
+ 353 4.67383 1.00000 4.67383 1.00000
+ 354 4.70320 1.00000 4.70320 1.00000
+ 355 4.72580 1.00000 4.72580 1.00000
+ 356 4.73707 1.00000 4.73707 1.00000
+ 357 4.78925 1.00000 4.78925 1.00000
+ 358 4.78945 1.00000 4.78945 1.00000
+ 359 4.79253 1.00000 4.79253 1.00000
+ 360 4.80138 1.00000 4.80138 1.00000
+ 361 4.83019 1.00000 4.83019 1.00000
+ 362 4.84328 1.00000 4.84328 1.00000
+ 363 4.86404 1.00000 4.86404 1.00000
+ 364 4.88644 1.00000 4.88644 1.00000
+ 365 4.90660 1.00000 4.90660 1.00000
+ 366 4.92042 1.00000 4.92042 1.00000
+ 367 4.94893 1.00000 4.94893 1.00000
+ 368 4.98492 1.00000 4.98492 1.00000
+ 369 5.02878 1.00000 5.02878 1.00000
+ 370 5.03011 1.00000 5.03011 1.00000
+ 371 5.09965 1.00000 5.09965 1.00000
+ 372 5.11781 1.00000 5.11781 1.00000
+ 373 5.15517 1.00000 5.15517 1.00000
+ 374 5.23114 1.00000 5.23114 1.00000
+ 375 5.23568 1.00000 5.23568 1.00000
+ 376 5.24330 1.00000 5.24330 1.00000
+ 377 5.30028 1.00000 5.30028 1.00000
+ 378 5.30339 1.00000 5.30339 1.00000
+ 379 5.35162 1.00000 5.35162 1.00000
+ 380 5.37817 1.00000 5.37817 1.00000
+ 381 7.53003 0.71719 7.53003 0.71719
+ 382 7.55690 0.65969 7.55690 0.65969
+ 383 7.57281 0.62311 7.57281 0.62311
+ 384 8.79960 0.00001 8.79960 0.00001
+ 385 11.74430 0.00000 11.74430 0.00000
+ 386 11.79568 0.00000 11.79568 0.00000
+ 387 12.34020 0.00000 12.34020 0.00000
+ 388 12.45585 0.00000 12.45585 0.00000
+ 389 12.46946 0.00000 12.46946 0.00000
+ 390 12.50828 0.00000 12.50828 0.00000
+ 391 12.58277 0.00000 12.58277 0.00000
+ 392 12.60914 0.00000 12.60914 0.00000
+ 393 12.66438 0.00000 12.66438 0.00000
+ 394 12.73289 0.00000 12.73289 0.00000
+ 395 12.74901 0.00000 12.74901 0.00000
+ 396 12.85923 0.00000 12.85923 0.00000
+ 397 13.13005 0.00000 13.13005 0.00000
+ 398 13.16960 0.00000 13.16960 0.00000
+ 399 13.28721 0.00000 13.28721 0.00000
+ 400 13.39011 0.00000 13.39011 0.00000
+ 401 13.90375 0.00000 13.90375 0.00000
+ 402 14.01074 0.00000 14.01074 0.00000
+ 403 14.01313 0.00000 14.01313 0.00000
+ 404 14.02660 0.00000 14.02660 0.00000
+ 405 14.13791 0.00000 14.13791 0.00000
+ 406 14.15194 0.00000 14.15194 0.00000
+ 407 14.28097 0.00000 14.28097 0.00000
+ 408 14.54759 0.00000 14.54759 0.00000
+ 409 14.56307 0.00000 14.56307 0.00000
+ 410 14.57447 0.00000 14.57447 0.00000
+ 411 14.64707 0.00000 14.64707 0.00000
+ 412 14.69457 0.00000 14.69457 0.00000
+ 413 14.71285 0.00000 14.71285 0.00000
+ 414 14.72054 0.00000 14.72054 0.00000
+ 415 14.74100 0.00000 14.74100 0.00000
+ 416 14.99424 0.00000 14.99424 0.00000
+ 417 15.02385 0.00000 15.02385 0.00000
+ 418 15.07119 0.00000 15.07119 0.00000
+ 419 15.14481 0.00000 15.14481 0.00000
+ 420 15.17650 0.00000 15.17650 0.00000
+ 421 15.30514 0.00000 15.30514 0.00000
+ 422 15.32041 0.00000 15.32041 0.00000
+ 423 15.41848 0.00000 15.41848 0.00000
+ 424 15.47051 0.00000 15.47051 0.00000
+ 425 15.53635 0.00000 15.53635 0.00000
+ 426 15.59304 0.00000 15.59304 0.00000
+ 427 15.62378 0.00000 15.62378 0.00000
+ 428 15.65378 0.00000 15.65378 0.00000
+ 429 15.66703 0.00000 15.66703 0.00000
+ 430 15.72281 0.00000 15.72281 0.00000
+ 431 15.73437 0.00000 15.73437 0.00000
+ 432 15.82266 0.00000 15.82266 0.00000
+ 433 15.87164 0.00000 15.87164 0.00000
+ 434 15.93979 0.00000 15.93979 0.00000
+ 435 16.10047 0.00000 16.10047 0.00000
+ 436 16.22034 0.00000 16.22034 0.00000
+ 437 16.34080 0.00000 16.34080 0.00000
+ 438 16.34676 0.00000 16.34676 0.00000
+ 439 16.36554 0.00000 16.36554 0.00000
+ 440 16.41907 0.00000 16.41907 0.00000
+ 441 16.46357 0.00000 16.46357 0.00000
+ 442 16.46440 0.00000 16.46440 0.00000
+ 443 16.62566 0.00000 16.62566 0.00000
+ 444 16.66336 0.00000 16.66336 0.00000
+ 445 16.68809 0.00000 16.68809 0.00000
+ 446 16.86455 0.00000 16.86455 0.00000
+ 447 16.86592 0.00000 16.86592 0.00000
+ 448 16.88635 0.00000 16.88635 0.00000
+ 449 16.89765 0.00000 16.89765 0.00000
+ 450 16.96832 0.00000 16.96832 0.00000
+ 451 17.03146 0.00000 17.03146 0.00000
+ 452 17.04152 0.00000 17.04152 0.00000
+ 453 17.08161 0.00000 17.08161 0.00000
+ 454 17.10612 0.00000 17.10612 0.00000
+ 455 17.15380 0.00000 17.15380 0.00000
+ 456 17.17731 0.00000 17.17731 0.00000
+ 457 17.22674 0.00000 17.22674 0.00000
+ 458 17.29900 0.00000 17.29900 0.00000
+ 459 17.31061 0.00000 17.31061 0.00000
+ 460 17.42280 0.00000 17.42280 0.00000
+ 461 17.51067 0.00000 17.51067 0.00000
+ 462 17.56225 0.00000 17.56225 0.00000
+ 463 17.59802 0.00000 17.59803 0.00000
+
+Fermi level: 7.62309
+
+Gap: 1.227 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.04178 -0.11023 0.00415
+ 1 Mg 0.09012 0.01523 -0.04975
+ 2 Mg -0.01049 0.11552 -0.02142
+ 3 Mg -0.00086 -0.00015 0.00048
+ 4 Mg 0.03734 -0.10004 -0.04631
+ 5 Mg 0.00543 -0.08990 -0.05848
+ 6 Mg 0.01750 -0.04070 0.06429
+ 7 Mg -0.02719 -0.00460 0.01501
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.02508 -0.01209 -0.06560
+ 10 Mg 0.02835 0.09561 0.03983
+ 11 Mg 0.00236 0.02572 -0.08610
+ 12 Mg 0.05977 0.01010 -0.03299
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.02674 0.01862 -0.04273
+ 15 Mg 0.02986 0.03446 -0.02601
+ 16 Mg 0.06380 0.02712 0.01654
+ 17 Mg 0.05481 -0.03439 0.04370
+ 18 Mg 0.00000 0.00000 -0.00000
+ 19 Mg -0.05481 0.03439 -0.04370
+ 20 Mg -0.02785 -0.02207 -0.05720
+ 21 Mg 0.04521 -0.02178 -0.01543
+ 22 Mg 0.03165 0.11170 0.00823
+ 23 Mg -0.07900 0.01197 -0.04119
+ 24 Mg 0.07900 -0.01197 0.04119
+ 25 Mg -0.03165 -0.11170 -0.00823
+ 26 Mg -0.04521 0.02178 0.01543
+ 27 Mg 0.02785 0.02207 0.05720
+ 28 Mg 0.02719 0.00460 -0.01501
+ 29 Mg -0.01750 0.04070 -0.06429
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg -0.06380 -0.02712 -0.01654
+ 32 Mg -0.02986 -0.03446 0.02601
+ 33 Mg 0.02674 -0.01862 0.04273
+ 34 Mg -0.05977 -0.01010 0.03299
+ 35 Mg -0.00236 -0.02572 0.08610
+ 36 Mg -0.00000 0.00000 0.00000
+ 37 Mg -0.02835 -0.09561 -0.03983
+ 38 Mg -0.02508 0.01209 0.06560
+ 39 Mg -0.09012 -0.01523 0.04975
+ 40 Mg -0.00000 0.00000 -0.00000
+ 41 Mg -0.00543 0.08990 0.05848
+ 42 Mg -0.03734 0.10004 0.04631
+ 43 Mg 0.00086 0.00015 -0.00048
+ 44 Mg 0.00000 -0.00000 0.00000
+ 45 Mg 0.01049 -0.11552 0.02142
+ 46 Mg -0.04178 0.11023 -0.00415
+ 47 O 0.00000 -0.00000 0.00000
+ 48 O -0.02686 -0.08046 0.05800
+ 49 O 0.02423 -0.05814 0.00285
+ 50 O 0.13521 0.04130 -0.00885
+ 51 O -0.01483 0.04634 0.02650
+ 52 O -0.02423 0.05814 -0.00285
+ 53 O -0.16521 0.04966 0.01587
+ 54 O 0.02686 0.08046 -0.05800
+ 55 O 0.03948 -0.04645 -0.02022
+ 56 O -0.08315 -0.09164 0.12124
+ 57 O 0.01483 -0.04634 -0.02650
+ 58 O 0.12267 -0.03676 0.04392
+ 59 O -0.13521 -0.04130 0.00885
+ 60 O -0.10870 0.00688 0.07032
+ 61 O 0.01564 0.06014 -0.12027
+ 62 O 0.03019 0.00053 0.05485
+ 63 O 0.00707 0.04891 0.04753
+ 64 O 0.02471 0.05730 -0.01522
+ 65 O -0.08186 0.06208 0.00202
+ 66 O -0.05322 0.08983 -0.06889
+ 67 O -0.02342 -0.05168 -0.03850
+ 68 O -0.10254 0.14137 -0.14246
+ 69 O -0.01776 0.03940 -0.13068
+ 70 O -0.11084 -0.04399 0.05088
+ 71 O 0.08540 -0.00401 -0.11294
+ 72 O 0.00425 0.05944 0.02590
+ 73 O 0.10932 -0.02392 0.08013
+ 74 O -0.00498 0.06139 -0.01347
+ 75 O 0.02342 0.05168 0.03850
+ 76 O 0.05322 -0.08983 0.06889
+ 77 O -0.02471 -0.05730 0.01522
+ 78 O -0.00707 -0.04891 -0.04753
+ 79 O -0.03019 -0.00053 -0.05485
+ 80 O -0.01761 -0.05183 -0.00859
+ 81 O -0.10932 0.02392 -0.08013
+ 82 O -0.00425 -0.05944 -0.02590
+ 83 O 0.11084 0.04399 -0.05088
+ 84 O 0.01776 -0.03940 0.13068
+ 85 O 0.10254 -0.14137 0.14246
+ 86 O 0.08315 0.09164 -0.12124
+ 87 O -0.03948 0.04645 0.02022
+ 88 O 0.00498 -0.06139 0.01347
+ 89 O 0.16521 -0.04966 -0.01587
+ 90 O -0.01564 -0.06014 0.12027
+ 91 O 0.10870 -0.00688 -0.07032
+ 92 O 0.01761 0.05183 0.00859
+ 93 O -0.12267 0.03676 -0.04392
+ 94 O 0.08186 -0.06208 -0.00202
+ 95 O -0.08540 0.00401 0.11294
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg O OOMg
+ MgO MggMg Mg
+ OMO O MO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.270687 0.153289 7.852972 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.587924 -2.180545 7.121629 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.161906 5.224735 7.791406 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.439311 2.904862 7.117226 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.887786 0.165288 7.810722 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715429 0.606666 6.378274 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.569441 -2.210171 7.108844 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.014024 -1.740735 5.685217 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.048635 5.262804 7.923265 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.548158 5.645078 6.412541 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.717546 2.921398 7.055863 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.812820 3.348819 5.667265 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.486837 0.490691 6.466376 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.884737 1.082730 4.970154 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.813590 1.394845 3.541872 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.162343 -1.771891 5.677426 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006167 -0.842768 2.862012 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.555052 5.614804 6.347454 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.038662 6.045776 4.957172 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.544640 6.527075 3.541040 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.243327 3.348333 5.661499 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.805876 4.205125 2.877939 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.982091 1.026383 4.998399 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.398788 1.507682 3.582266 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.882399 1.938653 2.191985 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.142152 -0.873923 2.854222 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.586735 -0.404487 1.430594 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.251040 6.158613 4.997566 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.552714 6.470728 3.569284 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.049386 7.062767 2.073062 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.250271 4.204638 2.872173 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.719905 4.632060 1.483576 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.985609 1.908379 2.126897 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.486086 2.290654 0.616173 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.744100 -0.434114 1.417810 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152879 6.946791 2.161165 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.549664 7.388170 0.728716 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.876762 4.648596 1.422213 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.599356 2.328723 0.748033 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.708138 7.400169 0.686467 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.322655 -0.175966 4.606874 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.307902 7.730064 3.892649 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.679394 5.104647 4.665399 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.146461 2.615275 3.911441 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.870451 -0.176607 4.646789 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.823550 0.268615 3.188005 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.885204 7.729424 3.932565 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.870981 8.139154 2.492228 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.277413 8.580213 1.120773 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.709010 4.938183 4.627998 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.065389 5.374546 3.193933 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.241944 2.448811 3.874039 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.692740 3.052865 2.491664 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.188013 3.500048 1.030690 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.719343 0.304243 3.207610 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.852840 0.709256 1.750357 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.872832 1.156397 0.357558 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.739309 8.173048 2.483696 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.884234 8.616649 1.036578 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.741426 6.413365 8.196188 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.729073 5.611438 3.038804 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.748133 5.814933 1.740403 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.994569 6.233135 0.389315 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.708094 2.947458 2.245464 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.008922 3.485398 1.083342 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.596548 1.300897 8.228319 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.327911 0.702077 1.777021 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.696024 1.140092 0.343251 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.321685 -1.063192 7.502861 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.435382 6.397060 8.181880 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290290 6.844202 6.789081 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.718108 7.249214 5.331828 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.434794 5.807645 1.788348 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.840902 6.252560 0.311120 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.428529 4.068060 7.456097 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.557118 1.320323 8.150124 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.185584 1.738524 6.799036 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.708377 1.942020 5.500634 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.839962 -1.026755 7.418666 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.433530 -0.585696 6.047211 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.890460 6.851381 6.762418 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.386099 7.284843 5.351433 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.750563 4.053409 7.508749 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.255289 4.500592 6.047774 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.002657 1.745813 6.751090 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.627939 2.178911 5.345505 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.698142 -0.619590 6.055743 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.729356 4.605999 6.293975 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:12:58 103.832475 -3.14 +0.0000
+iter: 2 16:13:02 103.832034 -4.17 -3.39 +0.0000
+iter: 3 16:13:07 103.833109c -5.21 -3.40 +0.0000
+iter: 4 16:13:11 103.833626c -5.66 -3.50 +0.0000
+iter: 5 16:13:15 103.833812c -5.53 -3.62 +0.0000
+iter: 6 16:13:20 103.833960c -6.14 -3.84 -0.0000
+iter: 7 16:13:24 103.833954c -7.18 -4.18c -0.0000
+iter: 8 16:13:28 103.833961c -6.47 -4.24c -0.0000
+iter: 9 16:13:33 103.833966c -7.77c -4.64c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1265.560567
+Potential: +1888.922350
+External: +0.000000
+XC: -529.611819
+Entropy (-ST): -0.379404
+Local: +10.273703
+SIC: +0.000000
+--------------------------
+Free energy: +103.644264
+Extrapolated: +103.833966
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.12782 1.00000 -67.12782 1.00000
+ 1 -67.11895 1.00000 -67.11895 1.00000
+ 2 -67.11778 1.00000 -67.11778 1.00000
+ 3 -67.11537 1.00000 -67.11537 1.00000
+ 4 -67.11447 1.00000 -67.11447 1.00000
+ 5 -67.11444 1.00000 -67.11444 1.00000
+ 6 -67.11423 1.00000 -67.11423 1.00000
+ 7 -67.10890 1.00000 -67.10890 1.00000
+ 8 -67.10831 1.00000 -67.10831 1.00000
+ 9 -67.10804 1.00000 -67.10804 1.00000
+ 10 -67.10792 1.00000 -67.10792 1.00000
+ 11 -67.10209 1.00000 -67.10209 1.00000
+ 12 -67.10165 1.00000 -67.10165 1.00000
+ 13 -67.09333 1.00000 -67.09333 1.00000
+ 14 -67.09329 1.00000 -67.09329 1.00000
+ 15 -67.09295 1.00000 -67.09295 1.00000
+ 16 -67.09238 1.00000 -67.09238 1.00000
+ 17 -67.05305 1.00000 -67.05305 1.00000
+ 18 -67.05302 1.00000 -67.05302 1.00000
+ 19 -67.05276 1.00000 -67.05276 1.00000
+ 20 -67.05216 1.00000 -67.05216 1.00000
+ 21 -67.00980 1.00000 -67.00980 1.00000
+ 22 -67.00837 1.00000 -67.00837 1.00000
+ 23 -67.00727 1.00000 -67.00727 1.00000
+ 24 -67.00718 1.00000 -67.00718 1.00000
+ 25 -67.00024 1.00000 -67.00024 1.00000
+ 26 -66.99970 1.00000 -66.99970 1.00000
+ 27 -66.98929 1.00000 -66.98929 1.00000
+ 28 -66.98876 1.00000 -66.98876 1.00000
+ 29 -66.98406 1.00000 -66.98406 1.00000
+ 30 -66.97445 1.00000 -66.97445 1.00000
+ 31 -66.97392 1.00000 -66.97392 1.00000
+ 32 -66.97218 1.00000 -66.97218 1.00000
+ 33 -66.97202 1.00000 -66.97202 1.00000
+ 34 -66.96373 1.00000 -66.96373 1.00000
+ 35 -66.96337 1.00000 -66.96337 1.00000
+ 36 -66.76892 1.00000 -66.76892 1.00000
+ 37 -66.76819 1.00000 -66.76819 1.00000
+ 38 -66.72559 1.00000 -66.72559 1.00000
+ 39 -66.72544 1.00000 -66.72544 1.00000
+ 40 -66.72527 1.00000 -66.72527 1.00000
+ 41 -66.72456 1.00000 -66.72456 1.00000
+ 42 -66.68951 1.00000 -66.68951 1.00000
+ 43 -66.68949 1.00000 -66.68949 1.00000
+ 44 -66.68745 1.00000 -66.68745 1.00000
+ 45 -66.68675 1.00000 -66.68675 1.00000
+ 46 -66.67809 1.00000 -66.67809 1.00000
+ 47 -33.89914 1.00000 -33.89914 1.00000
+ 48 -33.88100 1.00000 -33.88100 1.00000
+ 49 -33.87438 1.00000 -33.87438 1.00000
+ 50 -33.87409 1.00000 -33.87409 1.00000
+ 51 -33.87209 1.00000 -33.87209 1.00000
+ 52 -33.87155 1.00000 -33.87155 1.00000
+ 53 -33.87143 1.00000 -33.87143 1.00000
+ 54 -33.87139 1.00000 -33.87139 1.00000
+ 55 -33.86815 1.00000 -33.86815 1.00000
+ 56 -33.86591 1.00000 -33.86591 1.00000
+ 57 -33.86562 1.00000 -33.86562 1.00000
+ 58 -33.86543 1.00000 -33.86543 1.00000
+ 59 -33.86381 1.00000 -33.86381 1.00000
+ 60 -33.86339 1.00000 -33.86339 1.00000
+ 61 -33.86208 1.00000 -33.86208 1.00000
+ 62 -33.86041 1.00000 -33.86041 1.00000
+ 63 -33.85734 1.00000 -33.85734 1.00000
+ 64 -33.85601 1.00000 -33.85601 1.00000
+ 65 -33.85515 1.00000 -33.85515 1.00000
+ 66 -33.85303 1.00000 -33.85303 1.00000
+ 67 -33.84943 1.00000 -33.84943 1.00000
+ 68 -33.84828 1.00000 -33.84828 1.00000
+ 69 -33.84625 1.00000 -33.84625 1.00000
+ 70 -33.84526 1.00000 -33.84526 1.00000
+ 71 -33.84256 1.00000 -33.84256 1.00000
+ 72 -33.84209 1.00000 -33.84209 1.00000
+ 73 -33.84100 1.00000 -33.84100 1.00000
+ 74 -33.84059 1.00000 -33.84059 1.00000
+ 75 -33.83962 1.00000 -33.83962 1.00000
+ 76 -33.83957 1.00000 -33.83957 1.00000
+ 77 -33.83682 1.00000 -33.83682 1.00000
+ 78 -33.83638 1.00000 -33.83638 1.00000
+ 79 -33.83480 1.00000 -33.83480 1.00000
+ 80 -33.83396 1.00000 -33.83396 1.00000
+ 81 -33.83292 1.00000 -33.83292 1.00000
+ 82 -33.83188 1.00000 -33.83188 1.00000
+ 83 -33.83074 1.00000 -33.83074 1.00000
+ 84 -33.83010 1.00000 -33.83010 1.00000
+ 85 -33.82789 1.00000 -33.82789 1.00000
+ 86 -33.82773 1.00000 -33.82773 1.00000
+ 87 -33.82506 1.00000 -33.82506 1.00000
+ 88 -33.82459 1.00000 -33.82459 1.00000
+ 89 -33.82243 1.00000 -33.82243 1.00000
+ 90 -33.82127 1.00000 -33.82127 1.00000
+ 91 -33.82075 1.00000 -33.82075 1.00000
+ 92 -33.81977 1.00000 -33.81977 1.00000
+ 93 -33.81730 1.00000 -33.81730 1.00000
+ 94 -33.81628 1.00000 -33.81628 1.00000
+ 95 -33.81625 1.00000 -33.81625 1.00000
+ 96 -33.81529 1.00000 -33.81529 1.00000
+ 97 -33.81309 1.00000 -33.81309 1.00000
+ 98 -33.79819 1.00000 -33.79819 1.00000
+ 99 -33.79544 1.00000 -33.79544 1.00000
+ 100 -33.79487 1.00000 -33.79487 1.00000
+ 101 -33.79326 1.00000 -33.79326 1.00000
+ 102 -33.78948 1.00000 -33.78948 1.00000
+ 103 -33.78650 1.00000 -33.78650 1.00000
+ 104 -33.78632 1.00000 -33.78632 1.00000
+ 105 -33.78434 1.00000 -33.78434 1.00000
+ 106 -33.77987 1.00000 -33.77987 1.00000
+ 107 -33.77833 1.00000 -33.77833 1.00000
+ 108 -33.77802 1.00000 -33.77802 1.00000
+ 109 -33.77655 1.00000 -33.77655 1.00000
+ 110 -33.77617 1.00000 -33.77617 1.00000
+ 111 -33.76953 1.00000 -33.76953 1.00000
+ 112 -33.76461 1.00000 -33.76461 1.00000
+ 113 -33.76118 1.00000 -33.76118 1.00000
+ 114 -33.76004 1.00000 -33.76004 1.00000
+ 115 -33.75824 1.00000 -33.75824 1.00000
+ 116 -33.75099 1.00000 -33.75099 1.00000
+ 117 -33.74727 1.00000 -33.74727 1.00000
+ 118 -33.74321 1.00000 -33.74321 1.00000
+ 119 -33.74274 1.00000 -33.74274 1.00000
+ 120 -33.73862 1.00000 -33.73862 1.00000
+ 121 -33.73830 1.00000 -33.73830 1.00000
+ 122 -33.73704 1.00000 -33.73704 1.00000
+ 123 -33.73653 1.00000 -33.73653 1.00000
+ 124 -33.73211 1.00000 -33.73211 1.00000
+ 125 -33.73079 1.00000 -33.73079 1.00000
+ 126 -33.72694 1.00000 -33.72694 1.00000
+ 127 -33.72690 1.00000 -33.72690 1.00000
+ 128 -33.72505 1.00000 -33.72505 1.00000
+ 129 -33.72213 1.00000 -33.72213 1.00000
+ 130 -33.72121 1.00000 -33.72121 1.00000
+ 131 -33.72037 1.00000 -33.72037 1.00000
+ 132 -33.71654 1.00000 -33.71654 1.00000
+ 133 -33.71594 1.00000 -33.71594 1.00000
+ 134 -33.71068 1.00000 -33.71068 1.00000
+ 135 -33.71031 1.00000 -33.71031 1.00000
+ 136 -33.70928 1.00000 -33.70928 1.00000
+ 137 -33.70876 1.00000 -33.70876 1.00000
+ 138 -33.70823 1.00000 -33.70823 1.00000
+ 139 -33.70600 1.00000 -33.70600 1.00000
+ 140 -33.70508 1.00000 -33.70508 1.00000
+ 141 -33.70413 1.00000 -33.70413 1.00000
+ 142 -33.70387 1.00000 -33.70387 1.00000
+ 143 -33.70282 1.00000 -33.70282 1.00000
+ 144 -33.70075 1.00000 -33.70075 1.00000
+ 145 -33.70029 1.00000 -33.70029 1.00000
+ 146 -33.69816 1.00000 -33.69816 1.00000
+ 147 -33.69743 1.00000 -33.69743 1.00000
+ 148 -33.69643 1.00000 -33.69643 1.00000
+ 149 -33.68134 1.00000 -33.68134 1.00000
+ 150 -33.68042 1.00000 -33.68042 1.00000
+ 151 -33.67841 1.00000 -33.67841 1.00000
+ 152 -33.67831 1.00000 -33.67831 1.00000
+ 153 -33.66855 1.00000 -33.66855 1.00000
+ 154 -33.66666 1.00000 -33.66666 1.00000
+ 155 -33.50555 1.00000 -33.50555 1.00000
+ 156 -33.50470 1.00000 -33.50470 1.00000
+ 157 -33.50393 1.00000 -33.50393 1.00000
+ 158 -33.50310 1.00000 -33.50310 1.00000
+ 159 -33.49872 1.00000 -33.49872 1.00000
+ 160 -33.49812 1.00000 -33.49812 1.00000
+ 161 -33.47233 1.00000 -33.47233 1.00000
+ 162 -33.47218 1.00000 -33.47218 1.00000
+ 163 -33.47140 1.00000 -33.47140 1.00000
+ 164 -33.47126 1.00000 -33.47126 1.00000
+ 165 -33.46959 1.00000 -33.46959 1.00000
+ 166 -33.46826 1.00000 -33.46826 1.00000
+ 167 -33.46810 1.00000 -33.46810 1.00000
+ 168 -33.46765 1.00000 -33.46765 1.00000
+ 169 -33.43919 1.00000 -33.43919 1.00000
+ 170 -33.43919 1.00000 -33.43919 1.00000
+ 171 -33.43889 1.00000 -33.43889 1.00000
+ 172 -33.43777 1.00000 -33.43777 1.00000
+ 173 -33.43763 1.00000 -33.43763 1.00000
+ 174 -33.43730 1.00000 -33.43730 1.00000
+ 175 -33.43458 1.00000 -33.43458 1.00000
+ 176 -33.43248 1.00000 -33.43248 1.00000
+ 177 -33.42417 1.00000 -33.42417 1.00000
+ 178 -33.42409 1.00000 -33.42409 1.00000
+ 179 -33.42371 1.00000 -33.42371 1.00000
+ 180 -33.42340 1.00000 -33.42340 1.00000
+ 181 -33.42075 1.00000 -33.42075 1.00000
+ 182 -33.42013 1.00000 -33.42013 1.00000
+ 183 -33.41674 1.00000 -33.41674 1.00000
+ 184 -33.41417 1.00000 -33.41417 1.00000
+ 185 -33.41086 1.00000 -33.41086 1.00000
+ 186 -33.39921 1.00000 -33.39921 1.00000
+ 187 -33.39918 1.00000 -33.39918 1.00000
+ 188 -14.54134 1.00000 -14.54134 1.00000
+ 189 -14.05969 1.00000 -14.05969 1.00000
+ 190 -14.05067 1.00000 -14.05067 1.00000
+ 191 -14.04153 1.00000 -14.04153 1.00000
+ 192 -14.00943 1.00000 -14.00943 1.00000
+ 193 -13.96452 1.00000 -13.96452 1.00000
+ 194 -13.95581 1.00000 -13.95581 1.00000
+ 195 -13.93109 1.00000 -13.93109 1.00000
+ 196 -13.90251 1.00000 -13.90251 1.00000
+ 197 -13.85851 1.00000 -13.85851 1.00000
+ 198 -13.83548 1.00000 -13.83548 1.00000
+ 199 -13.81017 1.00000 -13.81017 1.00000
+ 200 -13.75861 1.00000 -13.75861 1.00000
+ 201 -13.69167 1.00000 -13.69167 1.00000
+ 202 -13.65963 1.00000 -13.65963 1.00000
+ 203 -13.64459 1.00000 -13.64459 1.00000
+ 204 -13.63950 1.00000 -13.63950 1.00000
+ 205 -13.60227 1.00000 -13.60227 1.00000
+ 206 -13.55491 1.00000 -13.55491 1.00000
+ 207 -13.54433 1.00000 -13.54433 1.00000
+ 208 -13.53709 1.00000 -13.53709 1.00000
+ 209 -13.53428 1.00000 -13.53428 1.00000
+ 210 -13.50635 1.00000 -13.50635 1.00000
+ 211 -13.48725 1.00000 -13.48725 1.00000
+ 212 -13.46238 1.00000 -13.46238 1.00000
+ 213 -13.46148 1.00000 -13.46148 1.00000
+ 214 -13.41687 1.00000 -13.41687 1.00000
+ 215 -13.41683 1.00000 -13.41683 1.00000
+ 216 -13.41322 1.00000 -13.41322 1.00000
+ 217 -13.40828 1.00000 -13.40828 1.00000
+ 218 -13.40618 1.00000 -13.40618 1.00000
+ 219 -13.40233 1.00000 -13.40233 1.00000
+ 220 -13.40200 1.00000 -13.40200 1.00000
+ 221 -13.37696 1.00000 -13.37696 1.00000
+ 222 -13.37170 1.00000 -13.37170 1.00000
+ 223 -13.35157 1.00000 -13.35157 1.00000
+ 224 -13.34374 1.00000 -13.34374 1.00000
+ 225 -13.33662 1.00000 -13.33662 1.00000
+ 226 -13.32085 1.00000 -13.32085 1.00000
+ 227 -13.31770 1.00000 -13.31770 1.00000
+ 228 -13.30737 1.00000 -13.30737 1.00000
+ 229 -13.29312 1.00000 -13.29312 1.00000
+ 230 -13.20575 1.00000 -13.20575 1.00000
+ 231 -12.92104 1.00000 -12.92104 1.00000
+ 232 -12.90971 1.00000 -12.90971 1.00000
+ 233 -12.88407 1.00000 -12.88407 1.00000
+ 234 -12.83981 1.00000 -12.83981 1.00000
+ 235 -12.83923 1.00000 -12.83923 1.00000
+ 236 -11.63945 1.00000 -11.63945 1.00000
+ 237 0.26438 1.00000 0.26438 1.00000
+ 238 0.26768 1.00000 0.26768 1.00000
+ 239 0.26775 1.00000 0.26775 1.00000
+ 240 0.41390 1.00000 0.41390 1.00000
+ 241 0.72165 1.00000 0.72165 1.00000
+ 242 0.73480 1.00000 0.73480 1.00000
+ 243 0.73545 1.00000 0.73545 1.00000
+ 244 1.18060 1.00000 1.18060 1.00000
+ 245 1.18242 1.00000 1.18242 1.00000
+ 246 1.18299 1.00000 1.18299 1.00000
+ 247 1.18550 1.00000 1.18550 1.00000
+ 248 1.23140 1.00000 1.23140 1.00000
+ 249 1.32480 1.00000 1.32480 1.00000
+ 250 1.35371 1.00000 1.35371 1.00000
+ 251 1.35926 1.00000 1.35926 1.00000
+ 252 1.40342 1.00000 1.40342 1.00000
+ 253 1.40431 1.00000 1.40431 1.00000
+ 254 1.40556 1.00000 1.40556 1.00000
+ 255 1.41795 1.00000 1.41795 1.00000
+ 256 1.43682 1.00000 1.43682 1.00000
+ 257 1.44648 1.00000 1.44648 1.00000
+ 258 1.45538 1.00000 1.45538 1.00000
+ 259 1.46070 1.00000 1.46070 1.00000
+ 260 1.52445 1.00000 1.52445 1.00000
+ 261 1.54845 1.00000 1.54845 1.00000
+ 262 1.55458 1.00000 1.55458 1.00000
+ 263 1.58367 1.00000 1.58367 1.00000
+ 264 1.61488 1.00000 1.61488 1.00000
+ 265 1.66199 1.00000 1.66199 1.00000
+ 266 1.66956 1.00000 1.66956 1.00000
+ 267 1.67462 1.00000 1.67462 1.00000
+ 268 1.70312 1.00000 1.70312 1.00000
+ 269 1.77865 1.00000 1.77865 1.00000
+ 270 1.80028 1.00000 1.80028 1.00000
+ 271 1.98971 1.00000 1.98971 1.00000
+ 272 2.03468 1.00000 2.03468 1.00000
+ 273 2.05794 1.00000 2.05794 1.00000
+ 274 2.08156 1.00000 2.08156 1.00000
+ 275 2.10362 1.00000 2.10362 1.00000
+ 276 2.11705 1.00000 2.11705 1.00000
+ 277 2.24205 1.00000 2.24205 1.00000
+ 278 2.28915 1.00000 2.28915 1.00000
+ 279 2.35208 1.00000 2.35208 1.00000
+ 280 2.36343 1.00000 2.36343 1.00000
+ 281 2.39477 1.00000 2.39477 1.00000
+ 282 2.39676 1.00000 2.39676 1.00000
+ 283 2.40071 1.00000 2.40071 1.00000
+ 284 2.41533 1.00000 2.41533 1.00000
+ 285 2.53093 1.00000 2.53093 1.00000
+ 286 2.53881 1.00000 2.53881 1.00000
+ 287 2.61773 1.00000 2.61773 1.00000
+ 288 2.62619 1.00000 2.62619 1.00000
+ 289 2.66392 1.00000 2.66392 1.00000
+ 290 2.68163 1.00000 2.68163 1.00000
+ 291 2.73477 1.00000 2.73477 1.00000
+ 292 2.75541 1.00000 2.75541 1.00000
+ 293 2.89194 1.00000 2.89194 1.00000
+ 294 2.91316 1.00000 2.91316 1.00000
+ 295 2.91550 1.00000 2.91550 1.00000
+ 296 2.96219 1.00000 2.96219 1.00000
+ 297 3.02006 1.00000 3.02006 1.00000
+ 298 3.12178 1.00000 3.12178 1.00000
+ 299 3.23813 1.00000 3.23813 1.00000
+ 300 3.25929 1.00000 3.25929 1.00000
+ 301 3.32505 1.00000 3.32505 1.00000
+ 302 3.33016 1.00000 3.33016 1.00000
+ 303 3.40578 1.00000 3.40578 1.00000
+ 304 3.45365 1.00000 3.45365 1.00000
+ 305 3.47407 1.00000 3.47407 1.00000
+ 306 3.54274 1.00000 3.54274 1.00000
+ 307 3.65565 1.00000 3.65565 1.00000
+ 308 3.86318 1.00000 3.86318 1.00000
+ 309 3.89051 1.00000 3.89051 1.00000
+ 310 3.94334 1.00000 3.94334 1.00000
+ 311 3.95112 1.00000 3.95112 1.00000
+ 312 3.97136 1.00000 3.97136 1.00000
+ 313 3.98863 1.00000 3.98863 1.00000
+ 314 4.02428 1.00000 4.02428 1.00000
+ 315 4.02761 1.00000 4.02761 1.00000
+ 316 4.04010 1.00000 4.04010 1.00000
+ 317 4.04796 1.00000 4.04796 1.00000
+ 318 4.11494 1.00000 4.11494 1.00000
+ 319 4.11885 1.00000 4.11885 1.00000
+ 320 4.13231 1.00000 4.13231 1.00000
+ 321 4.14672 1.00000 4.14672 1.00000
+ 322 4.16069 1.00000 4.16069 1.00000
+ 323 4.17067 1.00000 4.17067 1.00000
+ 324 4.17985 1.00000 4.17985 1.00000
+ 325 4.18096 1.00000 4.18096 1.00000
+ 326 4.19856 1.00000 4.19856 1.00000
+ 327 4.19982 1.00000 4.19982 1.00000
+ 328 4.21717 1.00000 4.21717 1.00000
+ 329 4.22547 1.00000 4.22547 1.00000
+ 330 4.23782 1.00000 4.23782 1.00000
+ 331 4.25386 1.00000 4.25386 1.00000
+ 332 4.27557 1.00000 4.27557 1.00000
+ 333 4.30102 1.00000 4.30102 1.00000
+ 334 4.30591 1.00000 4.30591 1.00000
+ 335 4.33403 1.00000 4.33403 1.00000
+ 336 4.34525 1.00000 4.34525 1.00000
+ 337 4.35368 1.00000 4.35368 1.00000
+ 338 4.38953 1.00000 4.38953 1.00000
+ 339 4.39554 1.00000 4.39554 1.00000
+ 340 4.40190 1.00000 4.40190 1.00000
+ 341 4.40687 1.00000 4.40687 1.00000
+ 342 4.47005 1.00000 4.47005 1.00000
+ 343 4.47410 1.00000 4.47410 1.00000
+ 344 4.49955 1.00000 4.49955 1.00000
+ 345 4.50900 1.00000 4.50900 1.00000
+ 346 4.53856 1.00000 4.53856 1.00000
+ 347 4.54517 1.00000 4.54517 1.00000
+ 348 4.58617 1.00000 4.58617 1.00000
+ 349 4.58742 1.00000 4.58742 1.00000
+ 350 4.62588 1.00000 4.62588 1.00000
+ 351 4.64564 1.00000 4.64564 1.00000
+ 352 4.66808 1.00000 4.66808 1.00000
+ 353 4.66995 1.00000 4.66995 1.00000
+ 354 4.71143 1.00000 4.71143 1.00000
+ 355 4.72739 1.00000 4.72739 1.00000
+ 356 4.73282 1.00000 4.73282 1.00000
+ 357 4.78357 1.00000 4.78357 1.00000
+ 358 4.79237 1.00000 4.79237 1.00000
+ 359 4.79268 1.00000 4.79268 1.00000
+ 360 4.80085 1.00000 4.80085 1.00000
+ 361 4.83151 1.00000 4.83151 1.00000
+ 362 4.83814 1.00000 4.83814 1.00000
+ 363 4.86451 1.00000 4.86451 1.00000
+ 364 4.88610 1.00000 4.88610 1.00000
+ 365 4.90040 1.00000 4.90040 1.00000
+ 366 4.91312 1.00000 4.91312 1.00000
+ 367 4.94328 1.00000 4.94328 1.00000
+ 368 4.98127 1.00000 4.98127 1.00000
+ 369 5.03045 1.00000 5.03045 1.00000
+ 370 5.03117 1.00000 5.03117 1.00000
+ 371 5.10402 1.00000 5.10402 1.00000
+ 372 5.12092 1.00000 5.12092 1.00000
+ 373 5.15079 1.00000 5.15079 1.00000
+ 374 5.22658 1.00000 5.22658 1.00000
+ 375 5.23621 1.00000 5.23621 1.00000
+ 376 5.24036 1.00000 5.24036 1.00000
+ 377 5.30006 1.00000 5.30006 1.00000
+ 378 5.30245 1.00000 5.30245 1.00000
+ 379 5.34846 1.00000 5.34846 1.00000
+ 380 5.36914 1.00000 5.36914 1.00000
+ 381 7.46554 0.72280 7.46554 0.72280
+ 382 7.49559 0.65879 7.49559 0.65879
+ 383 7.51311 0.61840 7.51311 0.61840
+ 384 8.79979 0.00000 8.79979 0.00000
+ 385 11.74377 0.00000 11.74377 0.00000
+ 386 11.79056 0.00000 11.79056 0.00000
+ 387 12.34019 0.00000 12.34019 0.00000
+ 388 12.45360 0.00000 12.45360 0.00000
+ 389 12.46632 0.00000 12.46632 0.00000
+ 390 12.50668 0.00000 12.50668 0.00000
+ 391 12.58006 0.00000 12.58006 0.00000
+ 392 12.60661 0.00000 12.60661 0.00000
+ 393 12.66185 0.00000 12.66185 0.00000
+ 394 12.74015 0.00000 12.74015 0.00000
+ 395 12.74530 0.00000 12.74530 0.00000
+ 396 12.85373 0.00000 12.85373 0.00000
+ 397 13.12811 0.00000 13.12811 0.00000
+ 398 13.15905 0.00000 13.15905 0.00000
+ 399 13.28046 0.00000 13.28046 0.00000
+ 400 13.38077 0.00000 13.38077 0.00000
+ 401 13.88928 0.00000 13.88928 0.00000
+ 402 14.00083 0.00000 14.00083 0.00000
+ 403 14.00686 0.00000 14.00686 0.00000
+ 404 14.03416 0.00000 14.03416 0.00000
+ 405 14.14001 0.00000 14.14001 0.00000
+ 406 14.15704 0.00000 14.15704 0.00000
+ 407 14.27974 0.00000 14.27974 0.00000
+ 408 14.53507 0.00000 14.53507 0.00000
+ 409 14.55484 0.00000 14.55484 0.00000
+ 410 14.58328 0.00000 14.58328 0.00000
+ 411 14.64632 0.00000 14.64632 0.00000
+ 412 14.68751 0.00000 14.68751 0.00000
+ 413 14.71408 0.00000 14.71408 0.00000
+ 414 14.73118 0.00000 14.73118 0.00000
+ 415 14.73666 0.00000 14.73666 0.00000
+ 416 14.99216 0.00000 14.99216 0.00000
+ 417 15.02972 0.00000 15.02972 0.00000
+ 418 15.06556 0.00000 15.06556 0.00000
+ 419 15.12632 0.00000 15.12632 0.00000
+ 420 15.16600 0.00000 15.16600 0.00000
+ 421 15.30343 0.00000 15.30343 0.00000
+ 422 15.30673 0.00000 15.30673 0.00000
+ 423 15.40343 0.00000 15.40343 0.00000
+ 424 15.48706 0.00000 15.48706 0.00000
+ 425 15.54434 0.00000 15.54434 0.00000
+ 426 15.59710 0.00000 15.59710 0.00000
+ 427 15.61850 0.00000 15.61850 0.00000
+ 428 15.65738 0.00000 15.65738 0.00000
+ 429 15.68936 0.00000 15.68936 0.00000
+ 430 15.71666 0.00000 15.71666 0.00000
+ 431 15.73259 0.00000 15.73259 0.00000
+ 432 15.82079 0.00000 15.82079 0.00000
+ 433 15.86318 0.00000 15.86318 0.00000
+ 434 15.93175 0.00000 15.93175 0.00000
+ 435 16.07228 0.00000 16.07228 0.00000
+ 436 16.21261 0.00000 16.21261 0.00000
+ 437 16.32355 0.00000 16.32355 0.00000
+ 438 16.35636 0.00000 16.35636 0.00000
+ 439 16.36024 0.00000 16.36024 0.00000
+ 440 16.40227 0.00000 16.40227 0.00000
+ 441 16.46475 0.00000 16.46475 0.00000
+ 442 16.46481 0.00000 16.46481 0.00000
+ 443 16.62223 0.00000 16.62223 0.00000
+ 444 16.64782 0.00000 16.64782 0.00000
+ 445 16.69920 0.00000 16.69920 0.00000
+ 446 16.85091 0.00000 16.85091 0.00000
+ 447 16.86031 0.00000 16.86031 0.00000
+ 448 16.88420 0.00000 16.88420 0.00000
+ 449 16.91859 0.00000 16.91859 0.00000
+ 450 16.96611 0.00000 16.96611 0.00000
+ 451 17.01700 0.00000 17.01700 0.00000
+ 452 17.04337 0.00000 17.04337 0.00000
+ 453 17.09835 0.00000 17.09835 0.00000
+ 454 17.10041 0.00000 17.10041 0.00000
+ 455 17.15062 0.00000 17.15062 0.00000
+ 456 17.19261 0.00000 17.19261 0.00000
+ 457 17.22598 0.00000 17.22598 0.00000
+ 458 17.29753 0.00000 17.29753 0.00000
+ 459 17.30326 0.00000 17.30326 0.00000
+ 460 17.42157 0.00000 17.42157 0.00000
+ 461 17.52226 0.00000 17.52226 0.00000
+ 462 17.52982 0.00000 17.52982 0.00000
+ 463 17.56626 0.00000 17.56626 0.00000
+
+Fermi level: 7.56139
+
+Gap: 1.287 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01314 -0.12778 -0.03506
+ 1 Mg 0.13866 0.02344 -0.07655
+ 2 Mg 0.00320 0.13054 0.02604
+ 3 Mg -0.00033 -0.00006 0.00018
+ 4 Mg 0.01508 -0.13628 -0.02449
+ 5 Mg -0.00959 -0.12434 -0.02759
+ 6 Mg 0.03914 0.00461 0.09711
+ 7 Mg -0.02392 -0.00404 0.01320
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.00874 -0.02203 -0.04151
+ 10 Mg -0.01348 0.12044 0.04032
+ 11 Mg 0.00809 0.02083 -0.08555
+ 12 Mg 0.06352 0.01074 -0.03507
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.00829 0.00256 -0.01423
+ 15 Mg 0.02947 0.03965 -0.01953
+ 16 Mg 0.03316 0.02911 0.01838
+ 17 Mg 0.05968 0.00808 0.08577
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.05968 -0.00808 -0.08577
+ 20 Mg -0.02576 -0.02974 -0.05578
+ 21 Mg 0.04096 -0.02775 -0.01935
+ 22 Mg -0.00673 0.13769 0.01988
+ 23 Mg -0.08017 0.00591 -0.03683
+ 24 Mg 0.08017 -0.00591 0.03683
+ 25 Mg 0.00673 -0.13769 -0.01988
+ 26 Mg -0.04096 0.02775 0.01935
+ 27 Mg 0.02576 0.02974 0.05578
+ 28 Mg 0.02392 0.00404 -0.01320
+ 29 Mg -0.03914 -0.00461 -0.09711
+ 30 Mg 0.00000 -0.00000 0.00000
+ 31 Mg -0.03316 -0.02911 -0.01838
+ 32 Mg -0.02947 -0.03965 0.01953
+ 33 Mg 0.00829 -0.00256 0.01423
+ 34 Mg -0.06352 -0.01074 0.03507
+ 35 Mg -0.00809 -0.02083 0.08555
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.01348 -0.12044 -0.04032
+ 38 Mg -0.00874 0.02203 0.04151
+ 39 Mg -0.13866 -0.02344 0.07655
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00959 0.12434 0.02759
+ 42 Mg -0.01508 0.13628 0.02449
+ 43 Mg 0.00033 0.00006 -0.00018
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.00320 -0.13054 -0.02604
+ 46 Mg -0.01314 0.12778 0.03506
+ 47 O 0.00000 -0.00000 0.00000
+ 48 O -0.07867 -0.06446 0.08231
+ 49 O -0.00246 -0.10911 0.04384
+ 50 O 0.04687 -0.02987 -0.02247
+ 51 O -0.01476 0.04604 0.02996
+ 52 O 0.00246 0.10911 -0.04384
+ 53 O -0.07319 0.11519 0.05383
+ 54 O 0.07867 0.06446 -0.08231
+ 55 O 0.05118 -0.04740 -0.02363
+ 56 O -0.05196 -0.13635 0.01527
+ 57 O 0.01476 -0.04604 -0.02996
+ 58 O 0.06560 -0.03420 0.06242
+ 59 O -0.04687 0.02987 0.02247
+ 60 O -0.06299 -0.00459 0.08179
+ 61 O -0.02756 0.04063 -0.08342
+ 62 O 0.03431 -0.01685 0.05700
+ 63 O 0.00978 0.07475 0.09515
+ 64 O 0.03314 0.06166 -0.02292
+ 65 O -0.12384 0.03023 0.02949
+ 66 O -0.00550 0.01113 -0.00655
+ 67 O -0.05495 -0.08238 -0.07021
+ 68 O -0.05932 0.05712 -0.08997
+ 69 O 0.01827 0.04882 -0.09550
+ 70 O -0.10039 -0.02302 0.00840
+ 71 O 0.03447 0.04362 -0.02243
+ 72 O 0.00007 0.05982 0.01844
+ 73 O 0.10060 -0.02873 0.02988
+ 74 O -0.06520 0.09768 -0.00649
+ 75 O 0.05495 0.08238 0.07021
+ 76 O 0.00550 -0.01113 0.00655
+ 77 O -0.03314 -0.06166 0.02292
+ 78 O -0.00978 -0.07475 -0.09515
+ 79 O -0.03431 0.01685 -0.05700
+ 80 O -0.02052 -0.05200 -0.01049
+ 81 O -0.10060 0.02873 -0.02988
+ 82 O -0.00007 -0.05982 -0.01844
+ 83 O 0.10039 0.02302 -0.00840
+ 84 O -0.01827 -0.04882 0.09550
+ 85 O 0.05932 -0.05712 0.08997
+ 86 O 0.05196 0.13635 -0.01527
+ 87 O -0.05118 0.04740 0.02363
+ 88 O 0.06520 -0.09768 0.00649
+ 89 O 0.07319 -0.11519 -0.05383
+ 90 O 0.02756 -0.04063 0.08342
+ 91 O 0.06299 0.00459 -0.08179
+ 92 O 0.02052 0.05200 0.01049
+ 93 O -0.06560 0.03420 -0.06242
+ 94 O 0.12384 -0.03023 -0.02949
+ 95 O -0.03447 -0.04362 0.02243
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg O OOMg
+ MgO Mg MggMg Mg
+ OMO O MO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.268473 0.150993 7.854348 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.585696 -2.180168 7.120399 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.162520 5.227301 7.789146 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.439468 2.904835 7.117312 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.890249 0.163849 7.808653 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715208 0.605877 6.375621 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.569751 -2.212556 7.110183 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.014355 -1.740679 5.685034 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.049670 5.262901 7.924569 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.546052 5.646261 6.413909 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.717591 2.921672 7.054354 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.812386 3.348893 5.667026 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.487961 0.488185 6.467646 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.885750 1.083424 4.970025 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.815162 1.394307 3.542008 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.163900 -1.774065 5.678077 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007724 -0.840593 2.861362 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.554274 5.613964 6.345787 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.039452 6.045386 4.956306 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.542060 6.529366 3.540325 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.241986 3.348372 5.660756 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.804535 4.205085 2.878683 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.979511 1.024091 4.999113 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.397999 1.508071 3.583132 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.883177 1.939494 2.193652 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.141821 -0.873979 2.854404 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.586424 -0.402102 1.429256 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.252613 6.159151 4.997431 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.551701 6.470034 3.569413 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.050511 7.065272 2.071793 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.249837 4.204565 2.872413 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.719859 4.631786 1.485084 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.983502 1.907197 2.125530 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.487121 2.290556 0.614869 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.741872 -0.434490 1.419040 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152659 6.947580 2.163817 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.547201 7.389609 0.730786 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.876918 4.648623 1.422126 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.599971 2.326157 0.750293 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.705923 7.402465 0.685090 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.322520 -0.179667 4.608153 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.308981 7.729317 3.892490 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.682814 5.106017 4.665075 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.144810 2.616547 3.912170 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.871531 -0.175859 4.646949 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.816917 0.269024 3.188062 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.885069 7.733125 3.931285 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.871882 8.138491 2.491756 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.274153 8.578131 1.126177 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.707359 4.936910 4.627268 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.070381 5.373968 3.195343 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.245364 2.447440 3.874364 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.688420 3.052504 2.493864 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.189195 3.501671 1.025872 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.720162 0.305207 3.209389 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.852599 0.710021 1.751100 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.873505 1.157326 0.357160 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.737243 8.176376 2.483631 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.886707 8.621274 1.033514 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.741126 6.412589 8.195478 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.726048 5.615897 3.034689 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.749526 5.816867 1.735380 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.990496 6.232078 0.391749 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.710420 2.947059 2.242616 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.009732 3.486790 1.085236 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.600502 1.299397 8.231929 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.328393 0.703088 1.776318 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.696325 1.140868 0.343960 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.324158 -1.067816 7.505924 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.436055 6.396132 8.182278 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290050 6.843436 6.788339 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.717289 7.248251 5.330050 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.433687 5.805906 1.789141 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.836949 6.254061 0.307510 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.427718 4.066667 7.454202 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.553045 1.321380 8.147690 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.186977 1.736591 6.804059 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.711403 1.937561 5.504749 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.836703 -1.024674 7.413262 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.434431 -0.585034 6.047682 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.890942 6.850369 6.763120 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.379467 7.284434 5.351377 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.751744 4.051787 7.513567 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.250969 4.500954 6.045575 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.003764 1.747552 6.750297 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.632930 2.179490 5.344095 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.700207 -0.622919 6.055807 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.727030 4.606399 6.296823 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:13:40 103.819472 -3.74 -0.0000
+iter: 2 16:13:45 103.819461 -4.76 -3.63 -0.0000
+iter: 3 16:13:49 103.819904c -5.76 -3.66 +0.0000
+iter: 4 16:13:53 103.820066c -6.17 -3.78 +0.0000
+iter: 5 16:13:58 103.820082c -5.87 -3.92 +0.0000
+iter: 6 16:14:02 103.820133c -6.90 -4.21c +0.0000
+iter: 7 16:14:07 103.820124c -7.13 -4.50c +0.0000
+iter: 8 16:14:11 103.820119c -7.67c -4.69c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1265.017417
+Potential: +1888.511069
+External: +0.000000
+XC: -529.691844
+Entropy (-ST): -0.378991
+Local: +10.207806
+SIC: +0.000000
+--------------------------
+Free energy: +103.630624
+Extrapolated: +103.820119
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.13970 1.00000 -67.13970 1.00000
+ 1 -67.13885 1.00000 -67.13885 1.00000
+ 2 -67.12092 1.00000 -67.12092 1.00000
+ 3 -67.11970 1.00000 -67.11970 1.00000
+ 4 -67.11803 1.00000 -67.11803 1.00000
+ 5 -67.11706 1.00000 -67.11706 1.00000
+ 6 -67.11702 1.00000 -67.11702 1.00000
+ 7 -67.11692 1.00000 -67.11692 1.00000
+ 8 -67.11595 1.00000 -67.11595 1.00000
+ 9 -67.10434 1.00000 -67.10434 1.00000
+ 10 -67.10366 1.00000 -67.10366 1.00000
+ 11 -67.10340 1.00000 -67.10340 1.00000
+ 12 -67.10333 1.00000 -67.10333 1.00000
+ 13 -67.08775 1.00000 -67.08775 1.00000
+ 14 -67.08773 1.00000 -67.08773 1.00000
+ 15 -67.08740 1.00000 -67.08740 1.00000
+ 16 -67.08680 1.00000 -67.08680 1.00000
+ 17 -67.04810 1.00000 -67.04810 1.00000
+ 18 -67.04806 1.00000 -67.04806 1.00000
+ 19 -67.04781 1.00000 -67.04781 1.00000
+ 20 -67.04720 1.00000 -67.04720 1.00000
+ 21 -67.01312 1.00000 -67.01312 1.00000
+ 22 -67.01171 1.00000 -67.01171 1.00000
+ 23 -67.01059 1.00000 -67.01059 1.00000
+ 24 -67.01049 1.00000 -67.01049 1.00000
+ 25 -67.00393 1.00000 -67.00393 1.00000
+ 26 -67.00341 1.00000 -67.00341 1.00000
+ 27 -66.98551 1.00000 -66.98551 1.00000
+ 28 -66.98501 1.00000 -66.98501 1.00000
+ 29 -66.98320 1.00000 -66.98320 1.00000
+ 30 -66.98302 1.00000 -66.98302 1.00000
+ 31 -66.97653 1.00000 -66.97653 1.00000
+ 32 -66.97617 1.00000 -66.97617 1.00000
+ 33 -66.95887 1.00000 -66.95887 1.00000
+ 34 -66.95828 1.00000 -66.95828 1.00000
+ 35 -66.95289 1.00000 -66.95289 1.00000
+ 36 -66.74850 1.00000 -66.74850 1.00000
+ 37 -66.74777 1.00000 -66.74777 1.00000
+ 38 -66.73262 1.00000 -66.73262 1.00000
+ 39 -66.73248 1.00000 -66.73248 1.00000
+ 40 -66.73231 1.00000 -66.73231 1.00000
+ 41 -66.73161 1.00000 -66.73161 1.00000
+ 42 -66.68645 1.00000 -66.68645 1.00000
+ 43 -66.68643 1.00000 -66.68643 1.00000
+ 44 -66.67990 1.00000 -66.67990 1.00000
+ 45 -66.67919 1.00000 -66.67919 1.00000
+ 46 -66.66965 1.00000 -66.66965 1.00000
+ 47 -33.90926 1.00000 -33.90926 1.00000
+ 48 -33.89324 1.00000 -33.89324 1.00000
+ 49 -33.89279 1.00000 -33.89279 1.00000
+ 50 -33.88446 1.00000 -33.88446 1.00000
+ 51 -33.88309 1.00000 -33.88309 1.00000
+ 52 -33.87833 1.00000 -33.87833 1.00000
+ 53 -33.87629 1.00000 -33.87629 1.00000
+ 54 -33.87579 1.00000 -33.87579 1.00000
+ 55 -33.87355 1.00000 -33.87355 1.00000
+ 56 -33.87082 1.00000 -33.87082 1.00000
+ 57 -33.86937 1.00000 -33.86937 1.00000
+ 58 -33.86905 1.00000 -33.86905 1.00000
+ 59 -33.86531 1.00000 -33.86531 1.00000
+ 60 -33.86520 1.00000 -33.86520 1.00000
+ 61 -33.86455 1.00000 -33.86455 1.00000
+ 62 -33.86336 1.00000 -33.86336 1.00000
+ 63 -33.85902 1.00000 -33.85902 1.00000
+ 64 -33.85769 1.00000 -33.85769 1.00000
+ 65 -33.85546 1.00000 -33.85546 1.00000
+ 66 -33.85400 1.00000 -33.85400 1.00000
+ 67 -33.84797 1.00000 -33.84797 1.00000
+ 68 -33.84660 1.00000 -33.84660 1.00000
+ 69 -33.84643 1.00000 -33.84643 1.00000
+ 70 -33.84581 1.00000 -33.84581 1.00000
+ 71 -33.84507 1.00000 -33.84507 1.00000
+ 72 -33.84247 1.00000 -33.84247 1.00000
+ 73 -33.84235 1.00000 -33.84235 1.00000
+ 74 -33.84208 1.00000 -33.84208 1.00000
+ 75 -33.84044 1.00000 -33.84044 1.00000
+ 76 -33.83881 1.00000 -33.83881 1.00000
+ 77 -33.83638 1.00000 -33.83638 1.00000
+ 78 -33.83524 1.00000 -33.83524 1.00000
+ 79 -33.83516 1.00000 -33.83516 1.00000
+ 80 -33.83367 1.00000 -33.83367 1.00000
+ 81 -33.83296 1.00000 -33.83296 1.00000
+ 82 -33.83295 1.00000 -33.83295 1.00000
+ 83 -33.83193 1.00000 -33.83193 1.00000
+ 84 -33.83076 1.00000 -33.83076 1.00000
+ 85 -33.82914 1.00000 -33.82914 1.00000
+ 86 -33.82773 1.00000 -33.82773 1.00000
+ 87 -33.82644 1.00000 -33.82644 1.00000
+ 88 -33.82625 1.00000 -33.82625 1.00000
+ 89 -33.82426 1.00000 -33.82426 1.00000
+ 90 -33.82198 1.00000 -33.82198 1.00000
+ 91 -33.82054 1.00000 -33.82054 1.00000
+ 92 -33.81913 1.00000 -33.81913 1.00000
+ 93 -33.81648 1.00000 -33.81648 1.00000
+ 94 -33.81454 1.00000 -33.81454 1.00000
+ 95 -33.81211 1.00000 -33.81211 1.00000
+ 96 -33.81020 1.00000 -33.81020 1.00000
+ 97 -33.80918 1.00000 -33.80918 1.00000
+ 98 -33.79601 1.00000 -33.79601 1.00000
+ 99 -33.79291 1.00000 -33.79291 1.00000
+ 100 -33.79127 1.00000 -33.79127 1.00000
+ 101 -33.78950 1.00000 -33.78950 1.00000
+ 102 -33.78492 1.00000 -33.78492 1.00000
+ 103 -33.78313 1.00000 -33.78313 1.00000
+ 104 -33.78231 1.00000 -33.78231 1.00000
+ 105 -33.77974 1.00000 -33.77974 1.00000
+ 106 -33.77826 1.00000 -33.77826 1.00000
+ 107 -33.77320 1.00000 -33.77320 1.00000
+ 108 -33.77314 1.00000 -33.77314 1.00000
+ 109 -33.77274 1.00000 -33.77274 1.00000
+ 110 -33.77179 1.00000 -33.77179 1.00000
+ 111 -33.77134 1.00000 -33.77134 1.00000
+ 112 -33.76725 1.00000 -33.76725 1.00000
+ 113 -33.76382 1.00000 -33.76382 1.00000
+ 114 -33.76299 1.00000 -33.76299 1.00000
+ 115 -33.76286 1.00000 -33.76286 1.00000
+ 116 -33.75076 1.00000 -33.75076 1.00000
+ 117 -33.74884 1.00000 -33.74884 1.00000
+ 118 -33.74694 1.00000 -33.74694 1.00000
+ 119 -33.74690 1.00000 -33.74690 1.00000
+ 120 -33.74513 1.00000 -33.74513 1.00000
+ 121 -33.74207 1.00000 -33.74207 1.00000
+ 122 -33.74040 1.00000 -33.74040 1.00000
+ 123 -33.73995 1.00000 -33.73995 1.00000
+ 124 -33.73966 1.00000 -33.73966 1.00000
+ 125 -33.73221 1.00000 -33.73221 1.00000
+ 126 -33.73087 1.00000 -33.73087 1.00000
+ 127 -33.72644 1.00000 -33.72644 1.00000
+ 128 -33.72233 1.00000 -33.72233 1.00000
+ 129 -33.72049 1.00000 -33.72049 1.00000
+ 130 -33.71929 1.00000 -33.71929 1.00000
+ 131 -33.71814 1.00000 -33.71814 1.00000
+ 132 -33.71511 1.00000 -33.71511 1.00000
+ 133 -33.71451 1.00000 -33.71451 1.00000
+ 134 -33.71447 1.00000 -33.71447 1.00000
+ 135 -33.71052 1.00000 -33.71052 1.00000
+ 136 -33.70988 1.00000 -33.70988 1.00000
+ 137 -33.70986 1.00000 -33.70986 1.00000
+ 138 -33.70733 1.00000 -33.70733 1.00000
+ 139 -33.70641 1.00000 -33.70641 1.00000
+ 140 -33.69401 1.00000 -33.69401 1.00000
+ 141 -33.69369 1.00000 -33.69369 1.00000
+ 142 -33.69217 1.00000 -33.69217 1.00000
+ 143 -33.69196 1.00000 -33.69196 1.00000
+ 144 -33.69137 1.00000 -33.69137 1.00000
+ 145 -33.69048 1.00000 -33.69048 1.00000
+ 146 -33.68920 1.00000 -33.68920 1.00000
+ 147 -33.68867 1.00000 -33.68867 1.00000
+ 148 -33.68734 1.00000 -33.68734 1.00000
+ 149 -33.68416 1.00000 -33.68416 1.00000
+ 150 -33.68337 1.00000 -33.68337 1.00000
+ 151 -33.68106 1.00000 -33.68106 1.00000
+ 152 -33.68054 1.00000 -33.68054 1.00000
+ 153 -33.67819 1.00000 -33.67819 1.00000
+ 154 -33.67784 1.00000 -33.67784 1.00000
+ 155 -33.48544 1.00000 -33.48544 1.00000
+ 156 -33.48452 1.00000 -33.48452 1.00000
+ 157 -33.48367 1.00000 -33.48367 1.00000
+ 158 -33.48275 1.00000 -33.48275 1.00000
+ 159 -33.47926 1.00000 -33.47926 1.00000
+ 160 -33.47903 1.00000 -33.47903 1.00000
+ 161 -33.47847 1.00000 -33.47847 1.00000
+ 162 -33.47835 1.00000 -33.47835 1.00000
+ 163 -33.47809 1.00000 -33.47809 1.00000
+ 164 -33.47733 1.00000 -33.47733 1.00000
+ 165 -33.47603 1.00000 -33.47603 1.00000
+ 166 -33.47465 1.00000 -33.47465 1.00000
+ 167 -33.47432 1.00000 -33.47432 1.00000
+ 168 -33.47383 1.00000 -33.47383 1.00000
+ 169 -33.44687 1.00000 -33.44687 1.00000
+ 170 -33.44585 1.00000 -33.44585 1.00000
+ 171 -33.44553 1.00000 -33.44553 1.00000
+ 172 -33.44509 1.00000 -33.44509 1.00000
+ 173 -33.43611 1.00000 -33.43611 1.00000
+ 174 -33.43596 1.00000 -33.43596 1.00000
+ 175 -33.43084 1.00000 -33.43084 1.00000
+ 176 -33.42860 1.00000 -33.42860 1.00000
+ 177 -33.41688 1.00000 -33.41688 1.00000
+ 178 -33.41649 1.00000 -33.41649 1.00000
+ 179 -33.41629 1.00000 -33.41629 1.00000
+ 180 -33.41603 1.00000 -33.41603 1.00000
+ 181 -33.41327 1.00000 -33.41327 1.00000
+ 182 -33.41277 1.00000 -33.41277 1.00000
+ 183 -33.40736 1.00000 -33.40736 1.00000
+ 184 -33.40645 1.00000 -33.40645 1.00000
+ 185 -33.40319 1.00000 -33.40319 1.00000
+ 186 -33.39660 1.00000 -33.39660 1.00000
+ 187 -33.39659 1.00000 -33.39659 1.00000
+ 188 -14.54171 1.00000 -14.54171 1.00000
+ 189 -14.05585 1.00000 -14.05585 1.00000
+ 190 -14.04877 1.00000 -14.04877 1.00000
+ 191 -14.04072 1.00000 -14.04072 1.00000
+ 192 -14.01289 1.00000 -14.01289 1.00000
+ 193 -13.96330 1.00000 -13.96330 1.00000
+ 194 -13.95497 1.00000 -13.95497 1.00000
+ 195 -13.93431 1.00000 -13.93431 1.00000
+ 196 -13.90649 1.00000 -13.90649 1.00000
+ 197 -13.85839 1.00000 -13.85839 1.00000
+ 198 -13.83015 1.00000 -13.83015 1.00000
+ 199 -13.80388 1.00000 -13.80388 1.00000
+ 200 -13.75582 1.00000 -13.75582 1.00000
+ 201 -13.69088 1.00000 -13.69088 1.00000
+ 202 -13.65606 1.00000 -13.65606 1.00000
+ 203 -13.64334 1.00000 -13.64334 1.00000
+ 204 -13.63873 1.00000 -13.63873 1.00000
+ 205 -13.60127 1.00000 -13.60127 1.00000
+ 206 -13.55644 1.00000 -13.55644 1.00000
+ 207 -13.54246 1.00000 -13.54246 1.00000
+ 208 -13.53563 1.00000 -13.53563 1.00000
+ 209 -13.53495 1.00000 -13.53495 1.00000
+ 210 -13.50807 1.00000 -13.50807 1.00000
+ 211 -13.49054 1.00000 -13.49054 1.00000
+ 212 -13.46478 1.00000 -13.46478 1.00000
+ 213 -13.45513 1.00000 -13.45513 1.00000
+ 214 -13.42118 1.00000 -13.42118 1.00000
+ 215 -13.41249 1.00000 -13.41249 1.00000
+ 216 -13.41101 1.00000 -13.41101 1.00000
+ 217 -13.40667 1.00000 -13.40667 1.00000
+ 218 -13.40388 1.00000 -13.40388 1.00000
+ 219 -13.39879 1.00000 -13.39879 1.00000
+ 220 -13.39610 1.00000 -13.39610 1.00000
+ 221 -13.37556 1.00000 -13.37556 1.00000
+ 222 -13.36948 1.00000 -13.36948 1.00000
+ 223 -13.35126 1.00000 -13.35126 1.00000
+ 224 -13.33818 1.00000 -13.33818 1.00000
+ 225 -13.32729 1.00000 -13.32729 1.00000
+ 226 -13.32085 1.00000 -13.32085 1.00000
+ 227 -13.32054 1.00000 -13.32054 1.00000
+ 228 -13.29346 1.00000 -13.29346 1.00000
+ 229 -13.27780 1.00000 -13.27780 1.00000
+ 230 -13.21429 1.00000 -13.21429 1.00000
+ 231 -12.93522 1.00000 -12.93522 1.00000
+ 232 -12.92285 1.00000 -12.92285 1.00000
+ 233 -12.89948 1.00000 -12.89948 1.00000
+ 234 -12.84754 1.00000 -12.84754 1.00000
+ 235 -12.84252 1.00000 -12.84252 1.00000
+ 236 -11.67173 1.00000 -11.67173 1.00000
+ 237 0.26541 1.00000 0.26541 1.00000
+ 238 0.26883 1.00000 0.26883 1.00000
+ 239 0.26886 1.00000 0.26886 1.00000
+ 240 0.41492 1.00000 0.41492 1.00000
+ 241 0.72155 1.00000 0.72155 1.00000
+ 242 0.73766 1.00000 0.73766 1.00000
+ 243 0.73903 1.00000 0.73903 1.00000
+ 244 1.18355 1.00000 1.18355 1.00000
+ 245 1.18556 1.00000 1.18556 1.00000
+ 246 1.18625 1.00000 1.18625 1.00000
+ 247 1.18863 1.00000 1.18863 1.00000
+ 248 1.23609 1.00000 1.23609 1.00000
+ 249 1.33120 1.00000 1.33120 1.00000
+ 250 1.35390 1.00000 1.35390 1.00000
+ 251 1.35979 1.00000 1.35979 1.00000
+ 252 1.40263 1.00000 1.40263 1.00000
+ 253 1.40706 1.00000 1.40706 1.00000
+ 254 1.40762 1.00000 1.40762 1.00000
+ 255 1.41899 1.00000 1.41899 1.00000
+ 256 1.43804 1.00000 1.43804 1.00000
+ 257 1.44507 1.00000 1.44507 1.00000
+ 258 1.45659 1.00000 1.45659 1.00000
+ 259 1.46095 1.00000 1.46095 1.00000
+ 260 1.52570 1.00000 1.52570 1.00000
+ 261 1.54795 1.00000 1.54795 1.00000
+ 262 1.55604 1.00000 1.55604 1.00000
+ 263 1.57809 1.00000 1.57809 1.00000
+ 264 1.61831 1.00000 1.61831 1.00000
+ 265 1.66373 1.00000 1.66373 1.00000
+ 266 1.66829 1.00000 1.66829 1.00000
+ 267 1.67481 1.00000 1.67481 1.00000
+ 268 1.70018 1.00000 1.70018 1.00000
+ 269 1.78287 1.00000 1.78287 1.00000
+ 270 1.79905 1.00000 1.79905 1.00000
+ 271 1.99274 1.00000 1.99274 1.00000
+ 272 2.04066 1.00000 2.04066 1.00000
+ 273 2.05871 1.00000 2.05871 1.00000
+ 274 2.07749 1.00000 2.07749 1.00000
+ 275 2.10460 1.00000 2.10460 1.00000
+ 276 2.11670 1.00000 2.11670 1.00000
+ 277 2.24241 1.00000 2.24241 1.00000
+ 278 2.28826 1.00000 2.28826 1.00000
+ 279 2.35570 1.00000 2.35570 1.00000
+ 280 2.36464 1.00000 2.36464 1.00000
+ 281 2.39401 1.00000 2.39401 1.00000
+ 282 2.39767 1.00000 2.39767 1.00000
+ 283 2.40064 1.00000 2.40064 1.00000
+ 284 2.41601 1.00000 2.41601 1.00000
+ 285 2.52847 1.00000 2.52847 1.00000
+ 286 2.53963 1.00000 2.53963 1.00000
+ 287 2.62089 1.00000 2.62089 1.00000
+ 288 2.62505 1.00000 2.62505 1.00000
+ 289 2.66906 1.00000 2.66906 1.00000
+ 290 2.68666 1.00000 2.68666 1.00000
+ 291 2.73680 1.00000 2.73680 1.00000
+ 292 2.75600 1.00000 2.75600 1.00000
+ 293 2.89308 1.00000 2.89308 1.00000
+ 294 2.90923 1.00000 2.90923 1.00000
+ 295 2.91682 1.00000 2.91682 1.00000
+ 296 2.96284 1.00000 2.96284 1.00000
+ 297 3.01707 1.00000 3.01707 1.00000
+ 298 3.12148 1.00000 3.12148 1.00000
+ 299 3.23635 1.00000 3.23635 1.00000
+ 300 3.26107 1.00000 3.26107 1.00000
+ 301 3.32605 1.00000 3.32605 1.00000
+ 302 3.32961 1.00000 3.32961 1.00000
+ 303 3.40512 1.00000 3.40512 1.00000
+ 304 3.45602 1.00000 3.45602 1.00000
+ 305 3.47569 1.00000 3.47569 1.00000
+ 306 3.53508 1.00000 3.53508 1.00000
+ 307 3.65355 1.00000 3.65355 1.00000
+ 308 3.85733 1.00000 3.85733 1.00000
+ 309 3.88816 1.00000 3.88816 1.00000
+ 310 3.94237 1.00000 3.94237 1.00000
+ 311 3.95135 1.00000 3.95135 1.00000
+ 312 3.97314 1.00000 3.97314 1.00000
+ 313 3.98783 1.00000 3.98783 1.00000
+ 314 4.02002 1.00000 4.02002 1.00000
+ 315 4.02727 1.00000 4.02727 1.00000
+ 316 4.04018 1.00000 4.04018 1.00000
+ 317 4.04567 1.00000 4.04567 1.00000
+ 318 4.11667 1.00000 4.11667 1.00000
+ 319 4.11992 1.00000 4.11992 1.00000
+ 320 4.13132 1.00000 4.13132 1.00000
+ 321 4.14468 1.00000 4.14468 1.00000
+ 322 4.16446 1.00000 4.16446 1.00000
+ 323 4.16830 1.00000 4.16830 1.00000
+ 324 4.18300 1.00000 4.18300 1.00000
+ 325 4.18390 1.00000 4.18390 1.00000
+ 326 4.19671 1.00000 4.19671 1.00000
+ 327 4.20376 1.00000 4.20376 1.00000
+ 328 4.21767 1.00000 4.21767 1.00000
+ 329 4.22943 1.00000 4.22943 1.00000
+ 330 4.23923 1.00000 4.23923 1.00000
+ 331 4.25015 1.00000 4.25015 1.00000
+ 332 4.27723 1.00000 4.27723 1.00000
+ 333 4.30294 1.00000 4.30294 1.00000
+ 334 4.30743 1.00000 4.30743 1.00000
+ 335 4.33135 1.00000 4.33135 1.00000
+ 336 4.34774 1.00000 4.34774 1.00000
+ 337 4.34782 1.00000 4.34782 1.00000
+ 338 4.38905 1.00000 4.38905 1.00000
+ 339 4.39507 1.00000 4.39507 1.00000
+ 340 4.39950 1.00000 4.39950 1.00000
+ 341 4.41086 1.00000 4.41086 1.00000
+ 342 4.46767 1.00000 4.46767 1.00000
+ 343 4.46930 1.00000 4.46930 1.00000
+ 344 4.49770 1.00000 4.49770 1.00000
+ 345 4.50821 1.00000 4.50821 1.00000
+ 346 4.54182 1.00000 4.54182 1.00000
+ 347 4.54465 1.00000 4.54465 1.00000
+ 348 4.58546 1.00000 4.58546 1.00000
+ 349 4.59037 1.00000 4.59037 1.00000
+ 350 4.62433 1.00000 4.62433 1.00000
+ 351 4.64678 1.00000 4.64678 1.00000
+ 352 4.66418 1.00000 4.66418 1.00000
+ 353 4.67283 1.00000 4.67283 1.00000
+ 354 4.71543 1.00000 4.71543 1.00000
+ 355 4.72729 1.00000 4.72729 1.00000
+ 356 4.73176 1.00000 4.73176 1.00000
+ 357 4.78357 1.00000 4.78357 1.00000
+ 358 4.79001 1.00000 4.79001 1.00000
+ 359 4.79472 1.00000 4.79472 1.00000
+ 360 4.79924 1.00000 4.79924 1.00000
+ 361 4.83208 1.00000 4.83208 1.00000
+ 362 4.83781 1.00000 4.83781 1.00000
+ 363 4.86733 1.00000 4.86733 1.00000
+ 364 4.88451 1.00000 4.88451 1.00000
+ 365 4.89785 1.00000 4.89785 1.00000
+ 366 4.90836 1.00000 4.90836 1.00000
+ 367 4.94010 1.00000 4.94010 1.00000
+ 368 4.98070 1.00000 4.98070 1.00000
+ 369 5.03139 1.00000 5.03139 1.00000
+ 370 5.03150 1.00000 5.03150 1.00000
+ 371 5.10000 1.00000 5.10000 1.00000
+ 372 5.11885 1.00000 5.11885 1.00000
+ 373 5.14819 1.00000 5.14819 1.00000
+ 374 5.22755 1.00000 5.22755 1.00000
+ 375 5.23460 1.00000 5.23460 1.00000
+ 376 5.24415 1.00000 5.24415 1.00000
+ 377 5.30450 1.00000 5.30450 1.00000
+ 378 5.30552 1.00000 5.30552 1.00000
+ 379 5.34820 1.00000 5.34820 1.00000
+ 380 5.36352 1.00000 5.36352 1.00000
+ 381 7.42138 0.72738 7.42138 0.72738
+ 382 7.45428 0.65757 7.45428 0.65757
+ 383 7.47266 0.61505 7.47266 0.61505
+ 384 8.79978 0.00000 8.79978 0.00000
+ 385 11.74076 0.00000 11.74076 0.00000
+ 386 11.79033 0.00000 11.79033 0.00000
+ 387 12.34004 0.00000 12.34004 0.00000
+ 388 12.45386 0.00000 12.45386 0.00000
+ 389 12.46864 0.00000 12.46864 0.00000
+ 390 12.50803 0.00000 12.50803 0.00000
+ 391 12.57937 0.00000 12.57937 0.00000
+ 392 12.60785 0.00000 12.60785 0.00000
+ 393 12.66425 0.00000 12.66425 0.00000
+ 394 12.73609 0.00000 12.73609 0.00000
+ 395 12.74519 0.00000 12.74519 0.00000
+ 396 12.85034 0.00000 12.85034 0.00000
+ 397 13.12549 0.00000 13.12549 0.00000
+ 398 13.15765 0.00000 13.15765 0.00000
+ 399 13.27700 0.00000 13.27700 0.00000
+ 400 13.37570 0.00000 13.37570 0.00000
+ 401 13.88311 0.00000 13.88311 0.00000
+ 402 13.99971 0.00000 13.99971 0.00000
+ 403 14.00482 0.00000 14.00482 0.00000
+ 404 14.03232 0.00000 14.03232 0.00000
+ 405 14.13798 0.00000 14.13798 0.00000
+ 406 14.15685 0.00000 14.15685 0.00000
+ 407 14.27826 0.00000 14.27826 0.00000
+ 408 14.53150 0.00000 14.53150 0.00000
+ 409 14.55241 0.00000 14.55241 0.00000
+ 410 14.58196 0.00000 14.58196 0.00000
+ 411 14.64515 0.00000 14.64515 0.00000
+ 412 14.68883 0.00000 14.68883 0.00000
+ 413 14.71568 0.00000 14.71568 0.00000
+ 414 14.73365 0.00000 14.73365 0.00000
+ 415 14.73921 0.00000 14.73921 0.00000
+ 416 14.99147 0.00000 14.99147 0.00000
+ 417 15.02662 0.00000 15.02662 0.00000
+ 418 15.05969 0.00000 15.05969 0.00000
+ 419 15.11940 0.00000 15.11940 0.00000
+ 420 15.16829 0.00000 15.16829 0.00000
+ 421 15.30409 0.00000 15.30409 0.00000
+ 422 15.30846 0.00000 15.30846 0.00000
+ 423 15.39637 0.00000 15.39637 0.00000
+ 424 15.48928 0.00000 15.48928 0.00000
+ 425 15.54675 0.00000 15.54675 0.00000
+ 426 15.59084 0.00000 15.59084 0.00000
+ 427 15.62551 0.00000 15.62551 0.00000
+ 428 15.65987 0.00000 15.65987 0.00000
+ 429 15.69877 0.00000 15.69877 0.00000
+ 430 15.71920 0.00000 15.71920 0.00000
+ 431 15.72973 0.00000 15.72973 0.00000
+ 432 15.81934 0.00000 15.81934 0.00000
+ 433 15.86503 0.00000 15.86503 0.00000
+ 434 15.92792 0.00000 15.92792 0.00000
+ 435 16.05862 0.00000 16.05862 0.00000
+ 436 16.20608 0.00000 16.20608 0.00000
+ 437 16.31845 0.00000 16.31845 0.00000
+ 438 16.35094 0.00000 16.35094 0.00000
+ 439 16.36165 0.00000 16.36165 0.00000
+ 440 16.39621 0.00000 16.39621 0.00000
+ 441 16.45659 0.00000 16.45659 0.00000
+ 442 16.46019 0.00000 16.46019 0.00000
+ 443 16.62332 0.00000 16.62332 0.00000
+ 444 16.64096 0.00000 16.64096 0.00000
+ 445 16.70434 0.00000 16.70434 0.00000
+ 446 16.84689 0.00000 16.84689 0.00000
+ 447 16.85951 0.00000 16.85951 0.00000
+ 448 16.87846 0.00000 16.87846 0.00000
+ 449 16.91555 0.00000 16.91555 0.00000
+ 450 16.97599 0.00000 16.97599 0.00000
+ 451 17.01484 0.00000 17.01484 0.00000
+ 452 17.03747 0.00000 17.03747 0.00000
+ 453 17.10268 0.00000 17.10268 0.00000
+ 454 17.10629 0.00000 17.10629 0.00000
+ 455 17.15190 0.00000 17.15190 0.00000
+ 456 17.19334 0.00000 17.19334 0.00000
+ 457 17.23340 0.00000 17.23340 0.00000
+ 458 17.29898 0.00000 17.29898 0.00000
+ 459 17.31062 0.00000 17.31062 0.00000
+ 460 17.41881 0.00000 17.41881 0.00000
+ 461 17.48354 0.00000 17.48354 0.00000
+ 462 17.53289 0.00000 17.53289 0.00000
+ 463 17.56705 0.00000 17.56705 0.00000
+
+Fermi level: 7.51952
+
+Gap: 1.327 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00233 -0.08949 -0.02887
+ 1 Mg 0.13012 0.02199 -0.07183
+ 2 Mg 0.00238 0.09029 0.02627
+ 3 Mg -0.00206 -0.00035 0.00114
+ 4 Mg 0.01707 -0.09734 -0.01730
+ 5 Mg -0.01341 -0.08103 -0.01188
+ 6 Mg 0.04537 0.01596 0.07934
+ 7 Mg 0.00708 0.00120 -0.00391
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg -0.01183 -0.03724 -0.00842
+ 10 Mg -0.01741 0.07582 0.02890
+ 11 Mg 0.01090 0.00318 -0.04790
+ 12 Mg 0.02985 0.00505 -0.01648
+ 13 Mg -0.00000 -0.00000 0.00000
+ 14 Mg 0.01621 -0.01937 0.02344
+ 15 Mg 0.02636 0.02955 -0.00149
+ 16 Mg -0.00839 0.03382 0.01958
+ 17 Mg 0.03897 0.01488 0.08288
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg -0.03897 -0.01488 -0.08288
+ 20 Mg -0.01941 -0.03169 -0.04486
+ 21 Mg 0.02190 -0.02139 -0.02516
+ 22 Mg -0.00182 0.09991 0.00887
+ 23 Mg -0.04592 -0.00643 -0.01653
+ 24 Mg 0.04592 0.00643 0.01653
+ 25 Mg 0.00182 -0.09991 -0.00887
+ 26 Mg -0.02190 0.02139 0.02516
+ 27 Mg 0.01941 0.03169 0.04486
+ 28 Mg -0.00708 -0.00120 0.00391
+ 29 Mg -0.04537 -0.01596 -0.07934
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg 0.00839 -0.03382 -0.01958
+ 32 Mg -0.02636 -0.02955 0.00149
+ 33 Mg -0.01621 0.01937 -0.02344
+ 34 Mg -0.02985 -0.00505 0.01648
+ 35 Mg -0.01090 -0.00318 0.04790
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.01741 -0.07582 -0.02890
+ 38 Mg 0.01183 0.03724 0.00842
+ 39 Mg -0.13012 -0.02199 0.07183
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.01341 0.08103 0.01188
+ 42 Mg -0.01707 0.09734 0.01730
+ 43 Mg 0.00206 0.00035 -0.00114
+ 44 Mg 0.00000 0.00000 -0.00000
+ 45 Mg -0.00238 -0.09029 -0.02627
+ 46 Mg -0.00233 0.08949 0.02887
+ 47 O 0.00000 -0.00000 0.00000
+ 48 O -0.08248 -0.06064 0.07682
+ 49 O -0.01247 -0.09704 0.05941
+ 50 O -0.03660 -0.07420 -0.02879
+ 51 O -0.02153 0.02676 0.02402
+ 52 O 0.01247 0.09704 -0.05941
+ 53 O -0.02459 0.10721 0.06065
+ 54 O 0.08248 0.06064 -0.07682
+ 55 O 0.03969 -0.02110 -0.01748
+ 56 O -0.03534 -0.11734 -0.02757
+ 57 O 0.02153 -0.02676 -0.02402
+ 58 O 0.02867 -0.00885 0.06161
+ 59 O 0.03660 0.07420 0.02879
+ 60 O -0.03150 -0.02537 0.06804
+ 61 O -0.03893 0.00712 -0.05595
+ 62 O 0.02642 -0.01656 0.04279
+ 63 O 0.00317 0.05853 0.09169
+ 64 O 0.02897 0.03270 -0.02042
+ 65 O -0.12023 0.02637 0.03509
+ 66 O 0.01167 -0.01038 0.01796
+ 67 O -0.05950 -0.06805 -0.06059
+ 68 O -0.01426 -0.01142 -0.02932
+ 69 O 0.02394 0.06177 -0.06323
+ 70 O -0.07852 0.00677 -0.00730
+ 71 O -0.01328 0.06577 0.05632
+ 72 O 0.00325 0.03684 0.01716
+ 73 O 0.07999 -0.04420 0.00585
+ 74 O -0.08004 0.08140 -0.00834
+ 75 O 0.05950 0.06805 0.06059
+ 76 O -0.01167 0.01038 -0.01796
+ 77 O -0.02897 -0.03270 0.02042
+ 78 O -0.00317 -0.05853 -0.09169
+ 79 O -0.02642 0.01656 -0.04279
+ 80 O -0.02388 -0.03443 0.00104
+ 81 O -0.07999 0.04420 -0.00585
+ 82 O -0.00325 -0.03684 -0.01716
+ 83 O 0.07852 -0.00677 0.00730
+ 84 O -0.02394 -0.06177 0.06323
+ 85 O 0.01426 0.01142 0.02932
+ 86 O 0.03534 0.11734 0.02757
+ 87 O -0.03969 0.02110 0.01748
+ 88 O 0.08004 -0.08140 0.00834
+ 89 O 0.02459 -0.10721 -0.06065
+ 90 O 0.03893 -0.00712 0.05595
+ 91 O 0.03150 0.02537 -0.06804
+ 92 O 0.02388 0.03443 -0.00104
+ 93 O -0.02867 0.00885 -0.06161
+ 94 O 0.12023 -0.02637 -0.03509
+ 95 O 0.01328 -0.06577 -0.05632
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg O OOMg
+ Mg OMg MggMg Mg
+ OMO O MO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOg OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.266131 0.146158 7.855156 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.579730 -2.179160 7.117105 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.163244 5.232409 7.787446 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.439696 2.904796 7.117438 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.893317 0.159774 7.805886 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715240 0.602938 6.372515 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.571433 -2.214678 7.113636 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.014970 -1.740575 5.684695 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.050322 5.261228 7.924082 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.544240 5.649501 6.416033 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.717955 2.922064 7.051373 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.811047 3.349119 5.666286 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.488833 0.486430 6.468687 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.887597 1.085010 4.969823 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.815509 1.395811 3.543046 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.166457 -1.776039 5.681047 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.010281 -0.838620 2.858392 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.552880 5.612168 6.342712 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.040945 6.044365 4.954665 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.539268 6.534432 3.539857 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.239236 3.348239 5.659494 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.801785 4.205219 2.879945 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.976719 1.019025 4.999582 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.396506 1.509093 3.584774 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.884570 1.941290 2.196726 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.141205 -0.874083 2.854744 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.584742 -0.399981 1.425803 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.252960 6.157646 4.996392 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.549854 6.468448 3.569616 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.051382 7.067028 2.070752 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.248497 4.204338 2.873152 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.719496 4.631393 1.488065 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.981691 1.903956 2.123405 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.487773 2.292230 0.615357 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.735906 -0.435499 1.422333 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152690 6.950520 2.166924 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.544133 7.393684 0.733553 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.877147 4.648661 1.422000 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.600695 2.321048 0.751993 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.703582 7.407300 0.684283 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.320107 -0.185387 4.611847 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.309929 7.725858 3.894084 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.684884 5.104984 4.663846 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.142773 2.618508 3.913607 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.872478 -0.172400 4.645355 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.809090 0.272333 3.189821 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.882657 7.738845 3.927592 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.873923 8.137258 2.490772 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.269622 8.572734 1.131240 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.705322 4.934950 4.625832 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.076480 5.373259 3.198629 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.247433 2.448473 3.875593 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.682918 3.051262 2.498051 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.189344 3.503436 1.019138 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.721758 0.305401 3.212340 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.852464 0.712393 1.754491 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.875028 1.159161 0.356177 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.731528 8.180723 2.484425 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.889059 8.625999 1.030701 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.738987 6.409880 8.193193 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.722747 5.619762 3.029893 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.750360 5.820846 1.728297 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.983963 6.231285 0.394205 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.712211 2.948745 2.241714 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.010505 3.489246 1.087387 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.606959 1.296368 8.235907 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.326670 0.706416 1.775153 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.698464 1.143578 0.346245 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.326510 -1.072542 7.508737 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.437578 6.394297 8.183261 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.289914 6.841065 6.784947 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.715693 7.248057 5.327098 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.431976 5.803312 1.789774 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.830492 6.257089 0.303531 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.426946 4.064212 7.452051 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.546513 1.322172 8.145233 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.187811 1.732612 6.811142 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.714704 1.933695 5.509546 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.832171 -1.019276 7.408198 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.436472 -0.583801 6.048666 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.889219 6.847041 6.764286 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.371640 7.281125 5.349617 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.751893 4.050022 7.520301 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.245468 4.502196 6.041388 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.005475 1.750146 6.749665 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.639029 2.180199 5.340810 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.705922 -0.627265 6.055014 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.725239 4.604713 6.297725 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:14:19 103.799871 -3.40 +0.0000
+iter: 2 16:14:23 103.799914 -4.41 -3.42 +0.0000
+iter: 3 16:14:27 103.801042c -5.33 -3.45 -0.0000
+iter: 4 16:14:32 103.801400c -5.76 -3.60 -0.0000
+iter: 5 16:14:36 103.801473c -5.45 -3.74 -0.0000
+iter: 6 16:14:40 103.801569c -6.50 -4.05c -0.0000
+iter: 7 16:14:45 103.801554c -6.58 -4.29c -0.0000
+iter: 8 16:14:49 103.801541c -7.46c -4.50c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.518871
+Potential: +1888.153285
+External: +0.000000
+XC: -529.771834
+Entropy (-ST): -0.378107
+Local: +10.128015
+SIC: +0.000000
+--------------------------
+Free energy: +103.612488
+Extrapolated: +103.801541
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.19182 1.00000 -67.19182 1.00000
+ 1 -67.19103 1.00000 -67.19103 1.00000
+ 2 -67.16706 1.00000 -67.16706 1.00000
+ 3 -67.16645 1.00000 -67.16645 1.00000
+ 4 -67.12209 1.00000 -67.12209 1.00000
+ 5 -67.12082 1.00000 -67.12082 1.00000
+ 6 -67.12082 1.00000 -67.12082 1.00000
+ 7 -67.12070 1.00000 -67.12070 1.00000
+ 8 -67.09839 1.00000 -67.09839 1.00000
+ 9 -67.09767 1.00000 -67.09767 1.00000
+ 10 -67.09743 1.00000 -67.09743 1.00000
+ 11 -67.09737 1.00000 -67.09737 1.00000
+ 12 -67.08145 1.00000 -67.08145 1.00000
+ 13 -67.08144 1.00000 -67.08144 1.00000
+ 14 -67.08111 1.00000 -67.08111 1.00000
+ 15 -67.08050 1.00000 -67.08050 1.00000
+ 16 -67.07995 1.00000 -67.07995 1.00000
+ 17 -67.04569 1.00000 -67.04569 1.00000
+ 18 -67.04566 1.00000 -67.04566 1.00000
+ 19 -67.04541 1.00000 -67.04541 1.00000
+ 20 -67.04479 1.00000 -67.04479 1.00000
+ 21 -67.00720 1.00000 -67.00720 1.00000
+ 22 -67.00572 1.00000 -67.00572 1.00000
+ 23 -67.00449 1.00000 -67.00449 1.00000
+ 24 -67.00434 1.00000 -67.00434 1.00000
+ 25 -66.99833 1.00000 -66.99833 1.00000
+ 26 -66.99758 1.00000 -66.99758 1.00000
+ 27 -66.99502 1.00000 -66.99502 1.00000
+ 28 -66.99497 1.00000 -66.99497 1.00000
+ 29 -66.99279 1.00000 -66.99279 1.00000
+ 30 -66.99242 1.00000 -66.99242 1.00000
+ 31 -66.99110 1.00000 -66.99110 1.00000
+ 32 -66.99078 1.00000 -66.99078 1.00000
+ 33 -66.90487 1.00000 -66.90487 1.00000
+ 34 -66.90427 1.00000 -66.90427 1.00000
+ 35 -66.89849 1.00000 -66.89849 1.00000
+ 36 -66.73383 1.00000 -66.73383 1.00000
+ 37 -66.73367 1.00000 -66.73367 1.00000
+ 38 -66.73351 1.00000 -66.73351 1.00000
+ 39 -66.73280 1.00000 -66.73280 1.00000
+ 40 -66.72630 1.00000 -66.72630 1.00000
+ 41 -66.72559 1.00000 -66.72559 1.00000
+ 42 -66.69899 1.00000 -66.69899 1.00000
+ 43 -66.69828 1.00000 -66.69828 1.00000
+ 44 -66.68688 1.00000 -66.68688 1.00000
+ 45 -66.66809 1.00000 -66.66809 1.00000
+ 46 -66.66808 1.00000 -66.66808 1.00000
+ 47 -33.95338 1.00000 -33.95338 1.00000
+ 48 -33.94239 1.00000 -33.94239 1.00000
+ 49 -33.93724 1.00000 -33.93724 1.00000
+ 50 -33.93028 1.00000 -33.93028 1.00000
+ 51 -33.92999 1.00000 -33.92999 1.00000
+ 52 -33.91829 1.00000 -33.91829 1.00000
+ 53 -33.91611 1.00000 -33.91611 1.00000
+ 54 -33.91411 1.00000 -33.91411 1.00000
+ 55 -33.90698 1.00000 -33.90698 1.00000
+ 56 -33.90391 1.00000 -33.90391 1.00000
+ 57 -33.89004 1.00000 -33.89004 1.00000
+ 58 -33.88914 1.00000 -33.88914 1.00000
+ 59 -33.87540 1.00000 -33.87540 1.00000
+ 60 -33.87157 1.00000 -33.87157 1.00000
+ 61 -33.86936 1.00000 -33.86936 1.00000
+ 62 -33.86932 1.00000 -33.86932 1.00000
+ 63 -33.86667 1.00000 -33.86667 1.00000
+ 64 -33.86565 1.00000 -33.86565 1.00000
+ 65 -33.85592 1.00000 -33.85592 1.00000
+ 66 -33.85425 1.00000 -33.85425 1.00000
+ 67 -33.85406 1.00000 -33.85406 1.00000
+ 68 -33.85162 1.00000 -33.85162 1.00000
+ 69 -33.85099 1.00000 -33.85099 1.00000
+ 70 -33.84944 1.00000 -33.84944 1.00000
+ 71 -33.84464 1.00000 -33.84464 1.00000
+ 72 -33.84304 1.00000 -33.84304 1.00000
+ 73 -33.84226 1.00000 -33.84226 1.00000
+ 74 -33.84194 1.00000 -33.84194 1.00000
+ 75 -33.83850 1.00000 -33.83850 1.00000
+ 76 -33.83814 1.00000 -33.83814 1.00000
+ 77 -33.83088 1.00000 -33.83088 1.00000
+ 78 -33.83086 1.00000 -33.83086 1.00000
+ 79 -33.83011 1.00000 -33.83011 1.00000
+ 80 -33.82975 1.00000 -33.82975 1.00000
+ 81 -33.82891 1.00000 -33.82891 1.00000
+ 82 -33.82719 1.00000 -33.82719 1.00000
+ 83 -33.82670 1.00000 -33.82670 1.00000
+ 84 -33.82639 1.00000 -33.82639 1.00000
+ 85 -33.82420 1.00000 -33.82420 1.00000
+ 86 -33.82218 1.00000 -33.82218 1.00000
+ 87 -33.82031 1.00000 -33.82031 1.00000
+ 88 -33.81616 1.00000 -33.81616 1.00000
+ 89 -33.81474 1.00000 -33.81474 1.00000
+ 90 -33.81341 1.00000 -33.81341 1.00000
+ 91 -33.81113 1.00000 -33.81113 1.00000
+ 92 -33.81006 1.00000 -33.81006 1.00000
+ 93 -33.80832 1.00000 -33.80832 1.00000
+ 94 -33.80656 1.00000 -33.80656 1.00000
+ 95 -33.80613 1.00000 -33.80613 1.00000
+ 96 -33.80429 1.00000 -33.80429 1.00000
+ 97 -33.80322 1.00000 -33.80322 1.00000
+ 98 -33.79359 1.00000 -33.79359 1.00000
+ 99 -33.79110 1.00000 -33.79110 1.00000
+ 100 -33.78979 1.00000 -33.78979 1.00000
+ 101 -33.78754 1.00000 -33.78754 1.00000
+ 102 -33.78191 1.00000 -33.78191 1.00000
+ 103 -33.78002 1.00000 -33.78002 1.00000
+ 104 -33.77842 1.00000 -33.77842 1.00000
+ 105 -33.77695 1.00000 -33.77695 1.00000
+ 106 -33.77480 1.00000 -33.77480 1.00000
+ 107 -33.77045 1.00000 -33.77045 1.00000
+ 108 -33.77007 1.00000 -33.77007 1.00000
+ 109 -33.76988 1.00000 -33.76988 1.00000
+ 110 -33.76884 1.00000 -33.76884 1.00000
+ 111 -33.76840 1.00000 -33.76840 1.00000
+ 112 -33.76348 1.00000 -33.76348 1.00000
+ 113 -33.76229 1.00000 -33.76229 1.00000
+ 114 -33.76013 1.00000 -33.76013 1.00000
+ 115 -33.75923 1.00000 -33.75923 1.00000
+ 116 -33.75479 1.00000 -33.75479 1.00000
+ 117 -33.75479 1.00000 -33.75479 1.00000
+ 118 -33.74555 1.00000 -33.74555 1.00000
+ 119 -33.74280 1.00000 -33.74280 1.00000
+ 120 -33.74263 1.00000 -33.74263 1.00000
+ 121 -33.73964 1.00000 -33.73964 1.00000
+ 122 -33.73862 1.00000 -33.73862 1.00000
+ 123 -33.73516 1.00000 -33.73516 1.00000
+ 124 -33.73484 1.00000 -33.73484 1.00000
+ 125 -33.73297 1.00000 -33.73297 1.00000
+ 126 -33.73157 1.00000 -33.73157 1.00000
+ 127 -33.72839 1.00000 -33.72839 1.00000
+ 128 -33.72836 1.00000 -33.72836 1.00000
+ 129 -33.72724 1.00000 -33.72724 1.00000
+ 130 -33.72629 1.00000 -33.72629 1.00000
+ 131 -33.72591 1.00000 -33.72591 1.00000
+ 132 -33.72505 1.00000 -33.72505 1.00000
+ 133 -33.72384 1.00000 -33.72384 1.00000
+ 134 -33.71388 1.00000 -33.71388 1.00000
+ 135 -33.71264 1.00000 -33.71264 1.00000
+ 136 -33.71123 1.00000 -33.71123 1.00000
+ 137 -33.71069 1.00000 -33.71069 1.00000
+ 138 -33.71023 1.00000 -33.71023 1.00000
+ 139 -33.70235 1.00000 -33.70235 1.00000
+ 140 -33.70085 1.00000 -33.70085 1.00000
+ 141 -33.69901 1.00000 -33.69901 1.00000
+ 142 -33.69863 1.00000 -33.69863 1.00000
+ 143 -33.69708 1.00000 -33.69708 1.00000
+ 144 -33.69170 1.00000 -33.69170 1.00000
+ 145 -33.68653 1.00000 -33.68653 1.00000
+ 146 -33.64458 1.00000 -33.64458 1.00000
+ 147 -33.64315 1.00000 -33.64315 1.00000
+ 148 -33.63961 1.00000 -33.63961 1.00000
+ 149 -33.63762 1.00000 -33.63762 1.00000
+ 150 -33.63688 1.00000 -33.63688 1.00000
+ 151 -33.63305 1.00000 -33.63305 1.00000
+ 152 -33.63159 1.00000 -33.63159 1.00000
+ 153 -33.63000 1.00000 -33.63000 1.00000
+ 154 -33.62607 1.00000 -33.62607 1.00000
+ 155 -33.48021 1.00000 -33.48021 1.00000
+ 156 -33.47989 1.00000 -33.47989 1.00000
+ 157 -33.47921 1.00000 -33.47921 1.00000
+ 158 -33.47920 1.00000 -33.47920 1.00000
+ 159 -33.47620 1.00000 -33.47620 1.00000
+ 160 -33.47482 1.00000 -33.47482 1.00000
+ 161 -33.47400 1.00000 -33.47400 1.00000
+ 162 -33.47351 1.00000 -33.47351 1.00000
+ 163 -33.46346 1.00000 -33.46346 1.00000
+ 164 -33.46245 1.00000 -33.46245 1.00000
+ 165 -33.46125 1.00000 -33.46125 1.00000
+ 166 -33.46014 1.00000 -33.46014 1.00000
+ 167 -33.45576 1.00000 -33.45576 1.00000
+ 168 -33.45517 1.00000 -33.45517 1.00000
+ 169 -33.44950 1.00000 -33.44950 1.00000
+ 170 -33.44854 1.00000 -33.44854 1.00000
+ 171 -33.44830 1.00000 -33.44830 1.00000
+ 172 -33.44783 1.00000 -33.44783 1.00000
+ 173 -33.43614 1.00000 -33.43614 1.00000
+ 174 -33.43572 1.00000 -33.43572 1.00000
+ 175 -33.43526 1.00000 -33.43526 1.00000
+ 176 -33.43468 1.00000 -33.43468 1.00000
+ 177 -33.43204 1.00000 -33.43204 1.00000
+ 178 -33.43174 1.00000 -33.43174 1.00000
+ 179 -33.42412 1.00000 -33.42412 1.00000
+ 180 -33.42317 1.00000 -33.42317 1.00000
+ 181 -33.42125 1.00000 -33.42125 1.00000
+ 182 -33.41828 1.00000 -33.41828 1.00000
+ 183 -33.41816 1.00000 -33.41816 1.00000
+ 184 -33.41125 1.00000 -33.41125 1.00000
+ 185 -33.40877 1.00000 -33.40877 1.00000
+ 186 -33.37946 1.00000 -33.37946 1.00000
+ 187 -33.37938 1.00000 -33.37938 1.00000
+ 188 -14.54580 1.00000 -14.54580 1.00000
+ 189 -14.05218 1.00000 -14.05218 1.00000
+ 190 -14.05181 1.00000 -14.05181 1.00000
+ 191 -14.03866 1.00000 -14.03866 1.00000
+ 192 -14.02624 1.00000 -14.02624 1.00000
+ 193 -13.97075 1.00000 -13.97075 1.00000
+ 194 -13.95890 1.00000 -13.95890 1.00000
+ 195 -13.94081 1.00000 -13.94081 1.00000
+ 196 -13.91178 1.00000 -13.91178 1.00000
+ 197 -13.85896 1.00000 -13.85896 1.00000
+ 198 -13.81825 1.00000 -13.81825 1.00000
+ 199 -13.79517 1.00000 -13.79517 1.00000
+ 200 -13.74791 1.00000 -13.74791 1.00000
+ 201 -13.69311 1.00000 -13.69311 1.00000
+ 202 -13.64610 1.00000 -13.64610 1.00000
+ 203 -13.64353 1.00000 -13.64353 1.00000
+ 204 -13.64330 1.00000 -13.64330 1.00000
+ 205 -13.60221 1.00000 -13.60221 1.00000
+ 206 -13.56863 1.00000 -13.56863 1.00000
+ 207 -13.54564 1.00000 -13.54564 1.00000
+ 208 -13.54515 1.00000 -13.54515 1.00000
+ 209 -13.53750 1.00000 -13.53750 1.00000
+ 210 -13.51372 1.00000 -13.51372 1.00000
+ 211 -13.49919 1.00000 -13.49919 1.00000
+ 212 -13.47264 1.00000 -13.47264 1.00000
+ 213 -13.45022 1.00000 -13.45022 1.00000
+ 214 -13.42482 1.00000 -13.42482 1.00000
+ 215 -13.41362 1.00000 -13.41362 1.00000
+ 216 -13.41128 1.00000 -13.41128 1.00000
+ 217 -13.40802 1.00000 -13.40802 1.00000
+ 218 -13.40493 1.00000 -13.40493 1.00000
+ 219 -13.38773 1.00000 -13.38773 1.00000
+ 220 -13.37695 1.00000 -13.37695 1.00000
+ 221 -13.36432 1.00000 -13.36432 1.00000
+ 222 -13.36331 1.00000 -13.36331 1.00000
+ 223 -13.35832 1.00000 -13.35832 1.00000
+ 224 -13.34325 1.00000 -13.34325 1.00000
+ 225 -13.31608 1.00000 -13.31608 1.00000
+ 226 -13.30809 1.00000 -13.30809 1.00000
+ 227 -13.30326 1.00000 -13.30326 1.00000
+ 228 -13.26760 1.00000 -13.26760 1.00000
+ 229 -13.24900 1.00000 -13.24900 1.00000
+ 230 -13.22324 1.00000 -13.22324 1.00000
+ 231 -12.95046 1.00000 -12.95046 1.00000
+ 232 -12.93642 1.00000 -12.93642 1.00000
+ 233 -12.91622 1.00000 -12.91622 1.00000
+ 234 -12.85062 1.00000 -12.85062 1.00000
+ 235 -12.83925 1.00000 -12.83925 1.00000
+ 236 -11.69749 1.00000 -11.69749 1.00000
+ 237 0.26466 1.00000 0.26466 1.00000
+ 238 0.26777 1.00000 0.26777 1.00000
+ 239 0.26790 1.00000 0.26790 1.00000
+ 240 0.41269 1.00000 0.41269 1.00000
+ 241 0.71694 1.00000 0.71694 1.00000
+ 242 0.73651 1.00000 0.73651 1.00000
+ 243 0.73956 1.00000 0.73956 1.00000
+ 244 1.19111 1.00000 1.19111 1.00000
+ 245 1.19206 1.00000 1.19206 1.00000
+ 246 1.19373 1.00000 1.19373 1.00000
+ 247 1.19481 1.00000 1.19481 1.00000
+ 248 1.24477 1.00000 1.24477 1.00000
+ 249 1.34015 1.00000 1.34015 1.00000
+ 250 1.35149 1.00000 1.35149 1.00000
+ 251 1.35647 1.00000 1.35647 1.00000
+ 252 1.39640 1.00000 1.39640 1.00000
+ 253 1.40373 1.00000 1.40373 1.00000
+ 254 1.41117 1.00000 1.41117 1.00000
+ 255 1.42224 1.00000 1.42224 1.00000
+ 256 1.43710 1.00000 1.43710 1.00000
+ 257 1.44056 1.00000 1.44056 1.00000
+ 258 1.45899 1.00000 1.45899 1.00000
+ 259 1.46209 1.00000 1.46209 1.00000
+ 260 1.52399 1.00000 1.52399 1.00000
+ 261 1.54926 1.00000 1.54926 1.00000
+ 262 1.55342 1.00000 1.55342 1.00000
+ 263 1.56520 1.00000 1.56520 1.00000
+ 264 1.62013 1.00000 1.62013 1.00000
+ 265 1.66591 1.00000 1.66591 1.00000
+ 266 1.66737 1.00000 1.66737 1.00000
+ 267 1.67079 1.00000 1.67079 1.00000
+ 268 1.69459 1.00000 1.69459 1.00000
+ 269 1.79001 1.00000 1.79001 1.00000
+ 270 1.79895 1.00000 1.79895 1.00000
+ 271 1.99556 1.00000 1.99556 1.00000
+ 272 2.05016 1.00000 2.05016 1.00000
+ 273 2.06081 1.00000 2.06081 1.00000
+ 274 2.07251 1.00000 2.07251 1.00000
+ 275 2.10310 1.00000 2.10310 1.00000
+ 276 2.11613 1.00000 2.11613 1.00000
+ 277 2.24410 1.00000 2.24410 1.00000
+ 278 2.28641 1.00000 2.28641 1.00000
+ 279 2.35628 1.00000 2.35628 1.00000
+ 280 2.36807 1.00000 2.36807 1.00000
+ 281 2.39710 1.00000 2.39710 1.00000
+ 282 2.40151 1.00000 2.40151 1.00000
+ 283 2.40381 1.00000 2.40381 1.00000
+ 284 2.41624 1.00000 2.41624 1.00000
+ 285 2.52725 1.00000 2.52725 1.00000
+ 286 2.54001 1.00000 2.54001 1.00000
+ 287 2.62463 1.00000 2.62463 1.00000
+ 288 2.62465 1.00000 2.62465 1.00000
+ 289 2.67773 1.00000 2.67773 1.00000
+ 290 2.69292 1.00000 2.69292 1.00000
+ 291 2.73785 1.00000 2.73785 1.00000
+ 292 2.75819 1.00000 2.75819 1.00000
+ 293 2.89474 1.00000 2.89474 1.00000
+ 294 2.90440 1.00000 2.90440 1.00000
+ 295 2.92014 1.00000 2.92014 1.00000
+ 296 2.96440 1.00000 2.96440 1.00000
+ 297 3.01842 1.00000 3.01842 1.00000
+ 298 3.12018 1.00000 3.12018 1.00000
+ 299 3.23164 1.00000 3.23164 1.00000
+ 300 3.26231 1.00000 3.26231 1.00000
+ 301 3.32486 1.00000 3.32486 1.00000
+ 302 3.32707 1.00000 3.32707 1.00000
+ 303 3.40916 1.00000 3.40916 1.00000
+ 304 3.45691 1.00000 3.45691 1.00000
+ 305 3.47750 1.00000 3.47750 1.00000
+ 306 3.52334 1.00000 3.52334 1.00000
+ 307 3.65266 1.00000 3.65266 1.00000
+ 308 3.85092 1.00000 3.85092 1.00000
+ 309 3.88438 1.00000 3.88438 1.00000
+ 310 3.93688 1.00000 3.93688 1.00000
+ 311 3.94930 1.00000 3.94930 1.00000
+ 312 3.97187 1.00000 3.97187 1.00000
+ 313 3.98760 1.00000 3.98760 1.00000
+ 314 4.00846 1.00000 4.00846 1.00000
+ 315 4.02503 1.00000 4.02503 1.00000
+ 316 4.03511 1.00000 4.03511 1.00000
+ 317 4.04040 1.00000 4.04040 1.00000
+ 318 4.11855 1.00000 4.11855 1.00000
+ 319 4.11922 1.00000 4.11922 1.00000
+ 320 4.12521 1.00000 4.12521 1.00000
+ 321 4.14020 1.00000 4.14020 1.00000
+ 322 4.16253 1.00000 4.16253 1.00000
+ 323 4.17137 1.00000 4.17137 1.00000
+ 324 4.18219 1.00000 4.18219 1.00000
+ 325 4.19257 1.00000 4.19257 1.00000
+ 326 4.19373 1.00000 4.19373 1.00000
+ 327 4.21368 1.00000 4.21368 1.00000
+ 328 4.21572 1.00000 4.21572 1.00000
+ 329 4.23757 1.00000 4.23757 1.00000
+ 330 4.23802 1.00000 4.23802 1.00000
+ 331 4.25038 1.00000 4.25038 1.00000
+ 332 4.27841 1.00000 4.27841 1.00000
+ 333 4.30673 1.00000 4.30673 1.00000
+ 334 4.30683 1.00000 4.30683 1.00000
+ 335 4.32889 1.00000 4.32889 1.00000
+ 336 4.33607 1.00000 4.33607 1.00000
+ 337 4.35458 1.00000 4.35458 1.00000
+ 338 4.38838 1.00000 4.38838 1.00000
+ 339 4.39331 1.00000 4.39331 1.00000
+ 340 4.39356 1.00000 4.39356 1.00000
+ 341 4.42158 1.00000 4.42158 1.00000
+ 342 4.45359 1.00000 4.45359 1.00000
+ 343 4.46217 1.00000 4.46217 1.00000
+ 344 4.49665 1.00000 4.49665 1.00000
+ 345 4.50972 1.00000 4.50972 1.00000
+ 346 4.54823 1.00000 4.54823 1.00000
+ 347 4.55017 1.00000 4.55017 1.00000
+ 348 4.58592 1.00000 4.58592 1.00000
+ 349 4.59697 1.00000 4.59697 1.00000
+ 350 4.62163 1.00000 4.62163 1.00000
+ 351 4.65070 1.00000 4.65070 1.00000
+ 352 4.66172 1.00000 4.66172 1.00000
+ 353 4.67390 1.00000 4.67390 1.00000
+ 354 4.71665 1.00000 4.71665 1.00000
+ 355 4.72546 1.00000 4.72546 1.00000
+ 356 4.73453 1.00000 4.73453 1.00000
+ 357 4.78140 1.00000 4.78140 1.00000
+ 358 4.78416 1.00000 4.78416 1.00000
+ 359 4.79777 1.00000 4.79777 1.00000
+ 360 4.80100 1.00000 4.80100 1.00000
+ 361 4.83579 1.00000 4.83579 1.00000
+ 362 4.84012 1.00000 4.84012 1.00000
+ 363 4.87419 1.00000 4.87419 1.00000
+ 364 4.88463 1.00000 4.88463 1.00000
+ 365 4.89889 1.00000 4.89889 1.00000
+ 366 4.90345 1.00000 4.90345 1.00000
+ 367 4.93786 1.00000 4.93786 1.00000
+ 368 4.98166 1.00000 4.98166 1.00000
+ 369 5.03185 1.00000 5.03185 1.00000
+ 370 5.03212 1.00000 5.03212 1.00000
+ 371 5.08839 1.00000 5.08839 1.00000
+ 372 5.11186 1.00000 5.11186 1.00000
+ 373 5.14841 1.00000 5.14841 1.00000
+ 374 5.23362 1.00000 5.23362 1.00000
+ 375 5.23927 1.00000 5.23927 1.00000
+ 376 5.24752 1.00000 5.24752 1.00000
+ 377 5.31098 1.00000 5.31098 1.00000
+ 378 5.31839 1.00000 5.31839 1.00000
+ 379 5.35324 1.00000 5.35324 1.00000
+ 380 5.35929 1.00000 5.35929 1.00000
+ 381 7.38586 0.73627 7.38586 0.73627
+ 382 7.42436 0.65512 7.42436 0.65512
+ 383 7.44438 0.60860 7.44438 0.60860
+ 384 8.79906 0.00000 8.79906 0.00000
+ 385 11.73411 0.00000 11.73411 0.00000
+ 386 11.79098 0.00000 11.79098 0.00000
+ 387 12.33895 0.00000 12.33895 0.00000
+ 388 12.45157 0.00000 12.45157 0.00000
+ 389 12.47324 0.00000 12.47324 0.00000
+ 390 12.51188 0.00000 12.51188 0.00000
+ 391 12.57689 0.00000 12.57689 0.00000
+ 392 12.60768 0.00000 12.60768 0.00000
+ 393 12.67052 0.00000 12.67052 0.00000
+ 394 12.73479 0.00000 12.73479 0.00000
+ 395 12.74057 0.00000 12.74057 0.00000
+ 396 12.84931 0.00000 12.84931 0.00000
+ 397 13.11987 0.00000 13.11987 0.00000
+ 398 13.16220 0.00000 13.16220 0.00000
+ 399 13.27152 0.00000 13.27152 0.00000
+ 400 13.37147 0.00000 13.37147 0.00000
+ 401 13.87701 0.00000 13.87701 0.00000
+ 402 14.00101 0.00000 14.00101 0.00000
+ 403 14.00493 0.00000 14.00493 0.00000
+ 404 14.02569 0.00000 14.02569 0.00000
+ 405 14.13048 0.00000 14.13048 0.00000
+ 406 14.15607 0.00000 14.15607 0.00000
+ 407 14.27249 0.00000 14.27249 0.00000
+ 408 14.53022 0.00000 14.53022 0.00000
+ 409 14.54967 0.00000 14.54967 0.00000
+ 410 14.57638 0.00000 14.57638 0.00000
+ 411 14.64058 0.00000 14.64058 0.00000
+ 412 14.69530 0.00000 14.69530 0.00000
+ 413 14.72324 0.00000 14.72324 0.00000
+ 414 14.72926 0.00000 14.72926 0.00000
+ 415 14.74562 0.00000 14.74562 0.00000
+ 416 14.99184 0.00000 14.99184 0.00000
+ 417 15.01452 0.00000 15.01452 0.00000
+ 418 15.04692 0.00000 15.04692 0.00000
+ 419 15.12023 0.00000 15.12023 0.00000
+ 420 15.18177 0.00000 15.18177 0.00000
+ 421 15.30971 0.00000 15.30971 0.00000
+ 422 15.32025 0.00000 15.32025 0.00000
+ 423 15.38919 0.00000 15.38919 0.00000
+ 424 15.48732 0.00000 15.48732 0.00000
+ 425 15.54625 0.00000 15.54625 0.00000
+ 426 15.59143 0.00000 15.59143 0.00000
+ 427 15.62333 0.00000 15.62333 0.00000
+ 428 15.66326 0.00000 15.66326 0.00000
+ 429 15.70688 0.00000 15.70688 0.00000
+ 430 15.72232 0.00000 15.72232 0.00000
+ 431 15.72446 0.00000 15.72446 0.00000
+ 432 15.81380 0.00000 15.81380 0.00000
+ 433 15.87204 0.00000 15.87204 0.00000
+ 434 15.93139 0.00000 15.93139 0.00000
+ 435 16.05360 0.00000 16.05360 0.00000
+ 436 16.20363 0.00000 16.20363 0.00000
+ 437 16.31677 0.00000 16.31677 0.00000
+ 438 16.35050 0.00000 16.35050 0.00000
+ 439 16.35603 0.00000 16.35603 0.00000
+ 440 16.39437 0.00000 16.39437 0.00000
+ 441 16.43303 0.00000 16.43303 0.00000
+ 442 16.44993 0.00000 16.44993 0.00000
+ 443 16.63039 0.00000 16.63039 0.00000
+ 444 16.63487 0.00000 16.63487 0.00000
+ 445 16.70547 0.00000 16.70547 0.00000
+ 446 16.84633 0.00000 16.84633 0.00000
+ 447 16.86383 0.00000 16.86383 0.00000
+ 448 16.86780 0.00000 16.86780 0.00000
+ 449 16.89642 0.00000 16.89642 0.00000
+ 450 16.99816 0.00000 16.99816 0.00000
+ 451 17.02049 0.00000 17.02049 0.00000
+ 452 17.02372 0.00000 17.02372 0.00000
+ 453 17.10953 0.00000 17.10953 0.00000
+ 454 17.10960 0.00000 17.10960 0.00000
+ 455 17.15329 0.00000 17.15329 0.00000
+ 456 17.19179 0.00000 17.19179 0.00000
+ 457 17.24535 0.00000 17.24535 0.00000
+ 458 17.30764 0.00000 17.30764 0.00000
+ 459 17.31729 0.00000 17.31729 0.00000
+ 460 17.41395 0.00000 17.41395 0.00000
+ 461 17.47069 0.00000 17.47069 0.00000
+ 462 17.53388 0.00000 17.53388 0.00000
+ 463 17.56796 0.00000 17.56796 0.00000
+
+Fermi level: 7.48853
+
+Gap: 1.355 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00704 -0.00455 0.00294
+ 1 Mg 0.08112 0.01371 -0.04479
+ 2 Mg -0.00711 0.00216 0.00487
+ 3 Mg -0.00487 -0.00082 0.00269
+ 4 Mg 0.02800 -0.00120 -0.01169
+ 5 Mg -0.01035 0.02075 0.00666
+ 6 Mg 0.04594 0.01574 0.02080
+ 7 Mg 0.06645 0.01123 -0.03668
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.03674 -0.06019 0.03280
+ 10 Mg -0.00542 -0.02342 0.00205
+ 11 Mg 0.01449 -0.02613 0.01461
+ 12 Mg -0.02591 -0.00438 0.01431
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.04720 -0.04482 0.07178
+ 15 Mg 0.02395 0.01616 0.02331
+ 16 Mg -0.06079 0.04370 0.02104
+ 17 Mg -0.00973 0.00633 0.05154
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.00973 -0.00633 -0.05154
+ 20 Mg -0.01157 -0.03509 -0.03170
+ 21 Mg -0.00323 -0.01266 -0.03475
+ 22 Mg 0.02337 0.00989 -0.01667
+ 23 Mg 0.01148 -0.02663 0.01627
+ 24 Mg -0.01148 0.02663 -0.01627
+ 25 Mg -0.02337 -0.00989 0.01667
+ 26 Mg 0.00323 0.01266 0.03475
+ 27 Mg 0.01157 0.03509 0.03170
+ 28 Mg -0.06645 -0.01123 0.03668
+ 29 Mg -0.04594 -0.01574 -0.02080
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg 0.06079 -0.04370 -0.02104
+ 32 Mg -0.02395 -0.01616 -0.02331
+ 33 Mg -0.04720 0.04482 -0.07178
+ 34 Mg 0.02591 0.00438 -0.01431
+ 35 Mg -0.01449 0.02613 -0.01461
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.00542 0.02342 -0.00205
+ 38 Mg 0.03674 0.06019 -0.03280
+ 39 Mg -0.08112 -0.01371 0.04479
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.01035 -0.02075 -0.00666
+ 42 Mg -0.02800 0.00120 0.01169
+ 43 Mg 0.00487 0.00082 -0.00269
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.00711 -0.00216 -0.00487
+ 46 Mg 0.00704 0.00455 -0.00294
+ 47 O 0.00000 0.00000 0.00000
+ 48 O -0.06555 -0.05946 0.06393
+ 49 O -0.01723 -0.05457 0.07176
+ 50 O -0.10081 -0.09509 -0.02921
+ 51 O -0.03334 -0.00912 0.01126
+ 52 O 0.01723 0.05457 -0.07176
+ 53 O 0.02135 0.06082 0.05754
+ 54 O 0.06555 0.05946 -0.06393
+ 55 O 0.01090 0.02834 -0.00543
+ 56 O -0.02155 -0.06086 -0.05743
+ 57 O 0.03334 0.00912 -0.01126
+ 58 O -0.01114 0.03811 0.04566
+ 59 O 0.10081 0.09509 0.02921
+ 60 O 0.00663 -0.05672 0.03313
+ 61 O -0.03371 -0.04569 -0.02090
+ 62 O 0.00878 -0.00205 0.01527
+ 63 O -0.01705 0.01827 0.06670
+ 64 O 0.01713 -0.02360 -0.01004
+ 65 O -0.10079 0.03134 0.02790
+ 66 O 0.01953 -0.01527 0.03071
+ 67 O -0.05913 -0.03114 -0.02465
+ 68 O 0.02283 -0.05369 0.02491
+ 69 O 0.01523 0.08224 -0.02014
+ 70 O -0.03850 0.05133 -0.01553
+ 71 O -0.05032 0.06954 0.11265
+ 72 O 0.01236 -0.00660 0.02037
+ 73 O 0.04514 -0.07203 -0.01319
+ 74 O -0.08187 0.03781 -0.01705
+ 75 O 0.05913 0.03114 0.02465
+ 76 O -0.01953 0.01527 -0.03071
+ 77 O -0.01713 0.02360 0.01004
+ 78 O 0.01705 -0.01827 -0.06670
+ 79 O -0.00878 0.00205 -0.01527
+ 80 O -0.02830 -0.00130 0.02277
+ 81 O -0.04514 0.07203 0.01319
+ 82 O -0.01236 0.00660 -0.02037
+ 83 O 0.03850 -0.05133 0.01553
+ 84 O -0.01523 -0.08224 0.02014
+ 85 O -0.02283 0.05369 -0.02491
+ 86 O 0.02155 0.06086 0.05743
+ 87 O -0.01090 -0.02834 0.00543
+ 88 O 0.08187 -0.03781 0.01705
+ 89 O -0.02135 -0.06082 -0.05754
+ 90 O 0.03371 0.04569 0.02090
+ 91 O -0.00663 0.05672 -0.03313
+ 92 O 0.02830 0.00130 -0.02277
+ 93 O 0.01114 -0.03811 -0.04566
+ 94 O 0.10079 -0.03134 -0.02790
+ 95 O 0.05032 -0.06954 -0.11265
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg O OOMg
+ Mg OMg MggMg Mg
+ OMO O MO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOgO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.264303 0.142581 7.856146 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.573967 -2.178185 7.113924 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.164057 5.236158 7.785895 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.439973 2.904750 7.117591 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.896374 0.156990 7.803389 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715353 0.601446 6.370085 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.573485 -2.216300 7.116374 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.016783 -1.740269 5.683694 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.051221 5.258603 7.923737 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.542663 5.651241 6.417655 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718481 2.921693 7.049989 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.811115 3.349108 5.666324 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.490093 0.484725 6.470447 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.889315 1.085939 4.970234 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.816338 1.398145 3.544345 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.168110 -1.777728 5.684006 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.011934 -0.836930 2.855433 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.551746 5.610534 6.340157 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.041699 6.043853 4.952889 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.536378 6.538221 3.539071 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.237921 3.347556 5.659126 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.800470 4.205902 2.880312 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.973829 1.015237 5.000367 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.395752 1.509605 3.586550 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.885705 1.942924 2.199282 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.139393 -0.874390 2.855745 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.582691 -0.398359 1.423064 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.253789 6.155313 4.995093 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.548136 6.467518 3.569204 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.052642 7.068733 2.068991 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.248565 4.204350 2.873115 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.718969 4.631765 1.489450 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.980114 1.902217 2.121784 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.488671 2.294855 0.615702 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.730142 -0.436473 1.425515 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152804 6.952012 2.169353 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.541077 7.396468 0.736049 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.877424 4.648708 1.421847 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.601507 2.317300 0.753544 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.701753 7.410877 0.683293 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.317253 -0.190999 4.615875 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.310497 7.722373 3.896534 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.683931 5.102036 4.662206 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.140474 2.619828 3.914915 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.873046 -0.168915 4.642905 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.802873 0.275565 3.192058 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.879802 7.744456 3.923563 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.875596 8.136929 2.489936 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.265480 8.567751 1.134722 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.703024 4.933630 4.624523 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.081209 5.373503 3.201986 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.246480 2.451422 3.877232 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.678627 3.049189 2.501860 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.188991 3.503931 1.013364 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.723108 0.305697 3.214877 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.852776 0.714438 1.758189 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.876474 1.160017 0.355292 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.725342 8.184806 2.485387 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.890819 8.629895 1.028706 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.736287 6.407325 8.191158 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.720984 5.621161 3.027128 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.750857 5.825512 1.722305 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.978138 6.231648 0.395981 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.712345 2.951554 2.243806 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.011404 3.490970 1.089545 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.612855 1.292615 8.238918 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.324041 0.709553 1.773840 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.701164 1.146132 0.348280 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.328269 -1.076437 7.510733 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.439023 6.393441 8.184146 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.290227 6.839020 6.781249 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.714342 7.247760 5.324562 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.430077 5.801282 1.790782 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.824596 6.260843 0.300520 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.426046 4.062488 7.449894 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.540687 1.321810 8.143458 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.188308 1.727946 6.817133 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.716467 1.932296 5.512311 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.828030 -1.014293 7.404717 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.438145 -0.583472 6.049503 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.886591 6.843905 6.765599 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.365422 7.277893 5.347380 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.751540 4.049527 7.526074 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.241177 4.504269 6.037578 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.007373 1.752175 6.748657 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.643758 2.179954 5.337453 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.712108 -0.631348 6.054052 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.725106 4.601903 6.295633 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:14:57 103.789463 -3.51 -0.0000
+iter: 2 16:15:01 103.789486 -4.49 -3.52 -0.0000
+iter: 3 16:15:06 103.790357c -5.47 -3.55 +0.0000
+iter: 4 16:15:10 103.790629c -6.12 -3.68 +0.0000
+iter: 5 16:15:14 103.790712c -5.79 -3.81 +0.0000
+iter: 6 16:15:19 103.790780c -6.88 -4.16c +0.0000
+iter: 7 16:15:23 103.790732c -6.86 -4.38c +0.0000
+iter: 8 16:15:27 103.790723c -7.78c -4.61c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.308449
+Potential: +1888.031480
+External: +0.000000
+XC: -529.807384
+Entropy (-ST): -0.377025
+Local: +10.063587
+SIC: +0.000000
+--------------------------
+Free energy: +103.602210
+Extrapolated: +103.790723
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.23022 1.00000 -67.23022 1.00000
+ 1 -67.22944 1.00000 -67.22944 1.00000
+ 2 -67.20099 1.00000 -67.20099 1.00000
+ 3 -67.20040 1.00000 -67.20040 1.00000
+ 4 -67.11791 1.00000 -67.11791 1.00000
+ 5 -67.11664 1.00000 -67.11664 1.00000
+ 6 -67.11663 1.00000 -67.11663 1.00000
+ 7 -67.11651 1.00000 -67.11651 1.00000
+ 8 -67.09575 1.00000 -67.09575 1.00000
+ 9 -67.09505 1.00000 -67.09505 1.00000
+ 10 -67.09481 1.00000 -67.09481 1.00000
+ 11 -67.09476 1.00000 -67.09476 1.00000
+ 12 -67.08006 1.00000 -67.08006 1.00000
+ 13 -67.08004 1.00000 -67.08004 1.00000
+ 14 -67.07974 1.00000 -67.07974 1.00000
+ 15 -67.07914 1.00000 -67.07914 1.00000
+ 16 -67.04725 1.00000 -67.04725 1.00000
+ 17 -67.04721 1.00000 -67.04721 1.00000
+ 18 -67.04696 1.00000 -67.04696 1.00000
+ 19 -67.04635 1.00000 -67.04635 1.00000
+ 20 -67.04072 1.00000 -67.04072 1.00000
+ 21 -67.00271 1.00000 -67.00271 1.00000
+ 22 -67.00100 1.00000 -67.00100 1.00000
+ 23 -66.99958 1.00000 -66.99958 1.00000
+ 24 -66.99938 1.00000 -66.99938 1.00000
+ 25 -66.99718 1.00000 -66.99718 1.00000
+ 26 -66.99690 1.00000 -66.99690 1.00000
+ 27 -66.99488 1.00000 -66.99488 1.00000
+ 28 -66.99412 1.00000 -66.99412 1.00000
+ 29 -66.99400 1.00000 -66.99400 1.00000
+ 30 -66.99353 1.00000 -66.99353 1.00000
+ 31 -66.99225 1.00000 -66.99225 1.00000
+ 32 -66.99172 1.00000 -66.99172 1.00000
+ 33 -66.87301 1.00000 -66.87301 1.00000
+ 34 -66.87241 1.00000 -66.87241 1.00000
+ 35 -66.86661 1.00000 -66.86661 1.00000
+ 36 -66.73245 1.00000 -66.73245 1.00000
+ 37 -66.73229 1.00000 -66.73229 1.00000
+ 38 -66.73213 1.00000 -66.73213 1.00000
+ 39 -66.73142 1.00000 -66.73142 1.00000
+ 40 -66.72844 1.00000 -66.72844 1.00000
+ 41 -66.72774 1.00000 -66.72774 1.00000
+ 42 -66.71881 1.00000 -66.71881 1.00000
+ 43 -66.71810 1.00000 -66.71810 1.00000
+ 44 -66.70412 1.00000 -66.70412 1.00000
+ 45 -66.65216 1.00000 -66.65216 1.00000
+ 46 -66.65214 1.00000 -66.65214 1.00000
+ 47 -33.98942 1.00000 -33.98942 1.00000
+ 48 -33.97982 1.00000 -33.97982 1.00000
+ 49 -33.97320 1.00000 -33.97320 1.00000
+ 50 -33.96640 1.00000 -33.96640 1.00000
+ 51 -33.96633 1.00000 -33.96633 1.00000
+ 52 -33.95559 1.00000 -33.95559 1.00000
+ 53 -33.94899 1.00000 -33.94899 1.00000
+ 54 -33.94787 1.00000 -33.94787 1.00000
+ 55 -33.93809 1.00000 -33.93809 1.00000
+ 56 -33.93306 1.00000 -33.93306 1.00000
+ 57 -33.92302 1.00000 -33.92302 1.00000
+ 58 -33.92220 1.00000 -33.92220 1.00000
+ 59 -33.87175 1.00000 -33.87175 1.00000
+ 60 -33.86857 1.00000 -33.86857 1.00000
+ 61 -33.86829 1.00000 -33.86829 1.00000
+ 62 -33.86593 1.00000 -33.86593 1.00000
+ 63 -33.86320 1.00000 -33.86320 1.00000
+ 64 -33.86207 1.00000 -33.86207 1.00000
+ 65 -33.85325 1.00000 -33.85325 1.00000
+ 66 -33.85191 1.00000 -33.85191 1.00000
+ 67 -33.84984 1.00000 -33.84984 1.00000
+ 68 -33.84874 1.00000 -33.84874 1.00000
+ 69 -33.84795 1.00000 -33.84795 1.00000
+ 70 -33.84596 1.00000 -33.84596 1.00000
+ 71 -33.84122 1.00000 -33.84122 1.00000
+ 72 -33.84015 1.00000 -33.84015 1.00000
+ 73 -33.84000 1.00000 -33.84000 1.00000
+ 74 -33.83970 1.00000 -33.83970 1.00000
+ 75 -33.83584 1.00000 -33.83584 1.00000
+ 76 -33.83566 1.00000 -33.83566 1.00000
+ 77 -33.82961 1.00000 -33.82961 1.00000
+ 78 -33.82918 1.00000 -33.82918 1.00000
+ 79 -33.82893 1.00000 -33.82893 1.00000
+ 80 -33.82722 1.00000 -33.82722 1.00000
+ 81 -33.82712 1.00000 -33.82712 1.00000
+ 82 -33.82643 1.00000 -33.82643 1.00000
+ 83 -33.82626 1.00000 -33.82626 1.00000
+ 84 -33.82423 1.00000 -33.82423 1.00000
+ 85 -33.82183 1.00000 -33.82183 1.00000
+ 86 -33.82002 1.00000 -33.82002 1.00000
+ 87 -33.81399 1.00000 -33.81399 1.00000
+ 88 -33.81256 1.00000 -33.81256 1.00000
+ 89 -33.81124 1.00000 -33.81124 1.00000
+ 90 -33.80921 1.00000 -33.80921 1.00000
+ 91 -33.80707 1.00000 -33.80707 1.00000
+ 92 -33.80451 1.00000 -33.80451 1.00000
+ 93 -33.80277 1.00000 -33.80277 1.00000
+ 94 -33.80159 1.00000 -33.80159 1.00000
+ 95 -33.79658 1.00000 -33.79658 1.00000
+ 96 -33.79221 1.00000 -33.79221 1.00000
+ 97 -33.79146 1.00000 -33.79146 1.00000
+ 98 -33.78911 1.00000 -33.78911 1.00000
+ 99 -33.78538 1.00000 -33.78538 1.00000
+ 100 -33.78264 1.00000 -33.78264 1.00000
+ 101 -33.78113 1.00000 -33.78113 1.00000
+ 102 -33.77823 1.00000 -33.77823 1.00000
+ 103 -33.77799 1.00000 -33.77799 1.00000
+ 104 -33.77411 1.00000 -33.77411 1.00000
+ 105 -33.77283 1.00000 -33.77283 1.00000
+ 106 -33.77156 1.00000 -33.77156 1.00000
+ 107 -33.77111 1.00000 -33.77111 1.00000
+ 108 -33.77057 1.00000 -33.77057 1.00000
+ 109 -33.77019 1.00000 -33.77019 1.00000
+ 110 -33.76964 1.00000 -33.76964 1.00000
+ 111 -33.76527 1.00000 -33.76527 1.00000
+ 112 -33.76180 1.00000 -33.76180 1.00000
+ 113 -33.76019 1.00000 -33.76019 1.00000
+ 114 -33.75685 1.00000 -33.75685 1.00000
+ 115 -33.75566 1.00000 -33.75566 1.00000
+ 116 -33.75487 1.00000 -33.75487 1.00000
+ 117 -33.75484 1.00000 -33.75484 1.00000
+ 118 -33.74245 1.00000 -33.74245 1.00000
+ 119 -33.74057 1.00000 -33.74057 1.00000
+ 120 -33.73986 1.00000 -33.73986 1.00000
+ 121 -33.73624 1.00000 -33.73624 1.00000
+ 122 -33.73562 1.00000 -33.73562 1.00000
+ 123 -33.73179 1.00000 -33.73179 1.00000
+ 124 -33.73137 1.00000 -33.73137 1.00000
+ 125 -33.73095 1.00000 -33.73095 1.00000
+ 126 -33.72915 1.00000 -33.72915 1.00000
+ 127 -33.72884 1.00000 -33.72884 1.00000
+ 128 -33.72802 1.00000 -33.72802 1.00000
+ 129 -33.72757 1.00000 -33.72757 1.00000
+ 130 -33.72743 1.00000 -33.72743 1.00000
+ 131 -33.72702 1.00000 -33.72702 1.00000
+ 132 -33.72346 1.00000 -33.72346 1.00000
+ 133 -33.72289 1.00000 -33.72289 1.00000
+ 134 -33.71073 1.00000 -33.71073 1.00000
+ 135 -33.71053 1.00000 -33.71053 1.00000
+ 136 -33.70905 1.00000 -33.70905 1.00000
+ 137 -33.70895 1.00000 -33.70895 1.00000
+ 138 -33.70821 1.00000 -33.70821 1.00000
+ 139 -33.70081 1.00000 -33.70081 1.00000
+ 140 -33.69969 1.00000 -33.69969 1.00000
+ 141 -33.69884 1.00000 -33.69884 1.00000
+ 142 -33.69829 1.00000 -33.69829 1.00000
+ 143 -33.69462 1.00000 -33.69462 1.00000
+ 144 -33.69290 1.00000 -33.69290 1.00000
+ 145 -33.68582 1.00000 -33.68582 1.00000
+ 146 -33.61444 1.00000 -33.61444 1.00000
+ 147 -33.61287 1.00000 -33.61287 1.00000
+ 148 -33.60885 1.00000 -33.60885 1.00000
+ 149 -33.60633 1.00000 -33.60633 1.00000
+ 150 -33.60595 1.00000 -33.60595 1.00000
+ 151 -33.60252 1.00000 -33.60252 1.00000
+ 152 -33.60077 1.00000 -33.60077 1.00000
+ 153 -33.59850 1.00000 -33.59850 1.00000
+ 154 -33.59510 1.00000 -33.59510 1.00000
+ 155 -33.47879 1.00000 -33.47879 1.00000
+ 156 -33.47843 1.00000 -33.47843 1.00000
+ 157 -33.47781 1.00000 -33.47781 1.00000
+ 158 -33.47780 1.00000 -33.47780 1.00000
+ 159 -33.47413 1.00000 -33.47413 1.00000
+ 160 -33.47272 1.00000 -33.47272 1.00000
+ 161 -33.47146 1.00000 -33.47146 1.00000
+ 162 -33.47095 1.00000 -33.47095 1.00000
+ 163 -33.46573 1.00000 -33.46573 1.00000
+ 164 -33.46460 1.00000 -33.46460 1.00000
+ 165 -33.46284 1.00000 -33.46284 1.00000
+ 166 -33.46151 1.00000 -33.46151 1.00000
+ 167 -33.45819 1.00000 -33.45819 1.00000
+ 168 -33.45696 1.00000 -33.45696 1.00000
+ 169 -33.45586 1.00000 -33.45586 1.00000
+ 170 -33.45545 1.00000 -33.45545 1.00000
+ 171 -33.45484 1.00000 -33.45484 1.00000
+ 172 -33.45404 1.00000 -33.45404 1.00000
+ 173 -33.45138 1.00000 -33.45138 1.00000
+ 174 -33.45112 1.00000 -33.45112 1.00000
+ 175 -33.44886 1.00000 -33.44886 1.00000
+ 176 -33.44799 1.00000 -33.44799 1.00000
+ 177 -33.44783 1.00000 -33.44783 1.00000
+ 178 -33.44719 1.00000 -33.44719 1.00000
+ 179 -33.44162 1.00000 -33.44162 1.00000
+ 180 -33.43928 1.00000 -33.43928 1.00000
+ 181 -33.43899 1.00000 -33.43899 1.00000
+ 182 -33.40313 1.00000 -33.40313 1.00000
+ 183 -33.40301 1.00000 -33.40301 1.00000
+ 184 -33.39445 1.00000 -33.39445 1.00000
+ 185 -33.39180 1.00000 -33.39180 1.00000
+ 186 -33.36389 1.00000 -33.36389 1.00000
+ 187 -33.36379 1.00000 -33.36379 1.00000
+ 188 -14.54927 1.00000 -14.54927 1.00000
+ 189 -14.05721 1.00000 -14.05721 1.00000
+ 190 -14.05495 1.00000 -14.05495 1.00000
+ 191 -14.03515 1.00000 -14.03515 1.00000
+ 192 -14.03418 1.00000 -14.03418 1.00000
+ 193 -13.97927 1.00000 -13.97927 1.00000
+ 194 -13.96388 1.00000 -13.96388 1.00000
+ 195 -13.94315 1.00000 -13.94315 1.00000
+ 196 -13.91209 1.00000 -13.91209 1.00000
+ 197 -13.86054 1.00000 -13.86054 1.00000
+ 198 -13.81217 1.00000 -13.81217 1.00000
+ 199 -13.79279 1.00000 -13.79279 1.00000
+ 200 -13.74420 1.00000 -13.74420 1.00000
+ 201 -13.69333 1.00000 -13.69333 1.00000
+ 202 -13.64821 1.00000 -13.64821 1.00000
+ 203 -13.64405 1.00000 -13.64405 1.00000
+ 204 -13.64039 1.00000 -13.64039 1.00000
+ 205 -13.60651 1.00000 -13.60651 1.00000
+ 206 -13.57766 1.00000 -13.57766 1.00000
+ 207 -13.55408 1.00000 -13.55408 1.00000
+ 208 -13.54927 1.00000 -13.54927 1.00000
+ 209 -13.54025 1.00000 -13.54025 1.00000
+ 210 -13.51702 1.00000 -13.51702 1.00000
+ 211 -13.50355 1.00000 -13.50355 1.00000
+ 212 -13.47342 1.00000 -13.47342 1.00000
+ 213 -13.45181 1.00000 -13.45181 1.00000
+ 214 -13.42440 1.00000 -13.42440 1.00000
+ 215 -13.41844 1.00000 -13.41844 1.00000
+ 216 -13.41088 1.00000 -13.41088 1.00000
+ 217 -13.40712 1.00000 -13.40712 1.00000
+ 218 -13.40661 1.00000 -13.40661 1.00000
+ 219 -13.38512 1.00000 -13.38512 1.00000
+ 220 -13.36840 1.00000 -13.36840 1.00000
+ 221 -13.36583 1.00000 -13.36583 1.00000
+ 222 -13.35723 1.00000 -13.35723 1.00000
+ 223 -13.35620 1.00000 -13.35620 1.00000
+ 224 -13.34671 1.00000 -13.34671 1.00000
+ 225 -13.31203 1.00000 -13.31203 1.00000
+ 226 -13.30101 1.00000 -13.30101 1.00000
+ 227 -13.29448 1.00000 -13.29448 1.00000
+ 228 -13.25703 1.00000 -13.25703 1.00000
+ 229 -13.23620 1.00000 -13.23620 1.00000
+ 230 -13.22283 1.00000 -13.22283 1.00000
+ 231 -12.95361 1.00000 -12.95361 1.00000
+ 232 -12.93908 1.00000 -12.93908 1.00000
+ 233 -12.91995 1.00000 -12.91995 1.00000
+ 234 -12.84162 1.00000 -12.84162 1.00000
+ 235 -12.82618 1.00000 -12.82618 1.00000
+ 236 -11.69553 1.00000 -11.69553 1.00000
+ 237 0.26321 1.00000 0.26321 1.00000
+ 238 0.26650 1.00000 0.26650 1.00000
+ 239 0.26668 1.00000 0.26668 1.00000
+ 240 0.40903 1.00000 0.40903 1.00000
+ 241 0.71424 1.00000 0.71424 1.00000
+ 242 0.73388 1.00000 0.73388 1.00000
+ 243 0.73903 1.00000 0.73903 1.00000
+ 244 1.19488 1.00000 1.19488 1.00000
+ 245 1.19527 1.00000 1.19527 1.00000
+ 246 1.19796 1.00000 1.19796 1.00000
+ 247 1.19857 1.00000 1.19857 1.00000
+ 248 1.24668 1.00000 1.24668 1.00000
+ 249 1.34247 1.00000 1.34247 1.00000
+ 250 1.34798 1.00000 1.34798 1.00000
+ 251 1.35261 1.00000 1.35261 1.00000
+ 252 1.39099 1.00000 1.39099 1.00000
+ 253 1.39850 1.00000 1.39850 1.00000
+ 254 1.41020 1.00000 1.41020 1.00000
+ 255 1.42303 1.00000 1.42303 1.00000
+ 256 1.43123 1.00000 1.43123 1.00000
+ 257 1.44293 1.00000 1.44293 1.00000
+ 258 1.46158 1.00000 1.46158 1.00000
+ 259 1.46286 1.00000 1.46286 1.00000
+ 260 1.52323 1.00000 1.52323 1.00000
+ 261 1.55190 1.00000 1.55190 1.00000
+ 262 1.55293 1.00000 1.55293 1.00000
+ 263 1.55782 1.00000 1.55782 1.00000
+ 264 1.62102 1.00000 1.62102 1.00000
+ 265 1.66754 1.00000 1.66754 1.00000
+ 266 1.66832 1.00000 1.66832 1.00000
+ 267 1.66857 1.00000 1.66857 1.00000
+ 268 1.69056 1.00000 1.69056 1.00000
+ 269 1.79487 1.00000 1.79487 1.00000
+ 270 1.79918 1.00000 1.79918 1.00000
+ 271 1.99311 1.00000 1.99311 1.00000
+ 272 2.05576 1.00000 2.05576 1.00000
+ 273 2.06255 1.00000 2.06255 1.00000
+ 274 2.07311 1.00000 2.07311 1.00000
+ 275 2.10127 1.00000 2.10127 1.00000
+ 276 2.11799 1.00000 2.11799 1.00000
+ 277 2.24479 1.00000 2.24479 1.00000
+ 278 2.28581 1.00000 2.28581 1.00000
+ 279 2.35199 1.00000 2.35199 1.00000
+ 280 2.36843 1.00000 2.36843 1.00000
+ 281 2.39995 1.00000 2.39995 1.00000
+ 282 2.40547 1.00000 2.40547 1.00000
+ 283 2.40553 1.00000 2.40553 1.00000
+ 284 2.41514 1.00000 2.41514 1.00000
+ 285 2.52800 1.00000 2.52800 1.00000
+ 286 2.53830 1.00000 2.53830 1.00000
+ 287 2.62406 1.00000 2.62406 1.00000
+ 288 2.62547 1.00000 2.62547 1.00000
+ 289 2.68435 1.00000 2.68435 1.00000
+ 290 2.69519 1.00000 2.69519 1.00000
+ 291 2.73794 1.00000 2.73794 1.00000
+ 292 2.75964 1.00000 2.75964 1.00000
+ 293 2.89611 1.00000 2.89611 1.00000
+ 294 2.90368 1.00000 2.90368 1.00000
+ 295 2.92332 1.00000 2.92332 1.00000
+ 296 2.96533 1.00000 2.96533 1.00000
+ 297 3.02272 1.00000 3.02272 1.00000
+ 298 3.11967 1.00000 3.11967 1.00000
+ 299 3.22786 1.00000 3.22786 1.00000
+ 300 3.26312 1.00000 3.26312 1.00000
+ 301 3.31970 1.00000 3.31970 1.00000
+ 302 3.32769 1.00000 3.32769 1.00000
+ 303 3.41672 1.00000 3.41672 1.00000
+ 304 3.45521 1.00000 3.45521 1.00000
+ 305 3.47712 1.00000 3.47712 1.00000
+ 306 3.51656 1.00000 3.51656 1.00000
+ 307 3.65251 1.00000 3.65251 1.00000
+ 308 3.84795 1.00000 3.84795 1.00000
+ 309 3.88309 1.00000 3.88309 1.00000
+ 310 3.93146 1.00000 3.93146 1.00000
+ 311 3.94787 1.00000 3.94787 1.00000
+ 312 3.96890 1.00000 3.96890 1.00000
+ 313 3.98765 1.00000 3.98765 1.00000
+ 314 4.00006 1.00000 4.00006 1.00000
+ 315 4.02253 1.00000 4.02253 1.00000
+ 316 4.02689 1.00000 4.02689 1.00000
+ 317 4.03884 1.00000 4.03884 1.00000
+ 318 4.11620 1.00000 4.11620 1.00000
+ 319 4.11924 1.00000 4.11924 1.00000
+ 320 4.12255 1.00000 4.12255 1.00000
+ 321 4.13690 1.00000 4.13690 1.00000
+ 322 4.15842 1.00000 4.15842 1.00000
+ 323 4.17416 1.00000 4.17416 1.00000
+ 324 4.17921 1.00000 4.17921 1.00000
+ 325 4.18825 1.00000 4.18825 1.00000
+ 326 4.19868 1.00000 4.19868 1.00000
+ 327 4.21446 1.00000 4.21446 1.00000
+ 328 4.21817 1.00000 4.21817 1.00000
+ 329 4.23705 1.00000 4.23705 1.00000
+ 330 4.24202 1.00000 4.24202 1.00000
+ 331 4.25286 1.00000 4.25286 1.00000
+ 332 4.27972 1.00000 4.27972 1.00000
+ 333 4.30615 1.00000 4.30615 1.00000
+ 334 4.30693 1.00000 4.30693 1.00000
+ 335 4.32821 1.00000 4.32821 1.00000
+ 336 4.33047 1.00000 4.33047 1.00000
+ 337 4.35756 1.00000 4.35756 1.00000
+ 338 4.38807 1.00000 4.38807 1.00000
+ 339 4.38925 1.00000 4.38925 1.00000
+ 340 4.39249 1.00000 4.39249 1.00000
+ 341 4.42830 1.00000 4.42830 1.00000
+ 342 4.44348 1.00000 4.44348 1.00000
+ 343 4.45961 1.00000 4.45961 1.00000
+ 344 4.49877 1.00000 4.49877 1.00000
+ 345 4.51201 1.00000 4.51201 1.00000
+ 346 4.55067 1.00000 4.55067 1.00000
+ 347 4.55201 1.00000 4.55201 1.00000
+ 348 4.58620 1.00000 4.58620 1.00000
+ 349 4.59835 1.00000 4.59835 1.00000
+ 350 4.62038 1.00000 4.62038 1.00000
+ 351 4.65266 1.00000 4.65266 1.00000
+ 352 4.66233 1.00000 4.66233 1.00000
+ 353 4.67197 1.00000 4.67197 1.00000
+ 354 4.71350 1.00000 4.71350 1.00000
+ 355 4.72338 1.00000 4.72338 1.00000
+ 356 4.73871 1.00000 4.73871 1.00000
+ 357 4.77874 1.00000 4.77874 1.00000
+ 358 4.78154 1.00000 4.78154 1.00000
+ 359 4.79811 1.00000 4.79811 1.00000
+ 360 4.80323 1.00000 4.80323 1.00000
+ 361 4.84105 1.00000 4.84105 1.00000
+ 362 4.84161 1.00000 4.84161 1.00000
+ 363 4.87923 1.00000 4.87923 1.00000
+ 364 4.88767 1.00000 4.88767 1.00000
+ 365 4.90220 1.00000 4.90220 1.00000
+ 366 4.90273 1.00000 4.90273 1.00000
+ 367 4.93807 1.00000 4.93807 1.00000
+ 368 4.98215 1.00000 4.98215 1.00000
+ 369 5.03098 1.00000 5.03098 1.00000
+ 370 5.03281 1.00000 5.03281 1.00000
+ 371 5.08184 1.00000 5.08184 1.00000
+ 372 5.10857 1.00000 5.10857 1.00000
+ 373 5.15199 1.00000 5.15199 1.00000
+ 374 5.23774 1.00000 5.23774 1.00000
+ 375 5.24568 1.00000 5.24568 1.00000
+ 376 5.24709 1.00000 5.24709 1.00000
+ 377 5.31544 1.00000 5.31544 1.00000
+ 378 5.32604 1.00000 5.32604 1.00000
+ 379 5.35956 1.00000 5.35956 1.00000
+ 380 5.35956 1.00000 5.35956 1.00000
+ 381 7.38512 0.74578 7.38512 0.74578
+ 382 7.42969 0.65261 7.42969 0.65261
+ 383 7.45152 0.60161 7.45152 0.60161
+ 384 8.79799 0.00000 8.79799 0.00000
+ 385 11.72964 0.00000 11.72964 0.00000
+ 386 11.78944 0.00000 11.78944 0.00000
+ 387 12.33754 0.00000 12.33754 0.00000
+ 388 12.44537 0.00000 12.44537 0.00000
+ 389 12.47457 0.00000 12.47457 0.00000
+ 390 12.51466 0.00000 12.51466 0.00000
+ 391 12.57329 0.00000 12.57329 0.00000
+ 392 12.60280 0.00000 12.60280 0.00000
+ 393 12.67459 0.00000 12.67459 0.00000
+ 394 12.73756 0.00000 12.73756 0.00000
+ 395 12.73797 0.00000 12.73797 0.00000
+ 396 12.85428 0.00000 12.85428 0.00000
+ 397 13.11393 0.00000 13.11393 0.00000
+ 398 13.16731 0.00000 13.16731 0.00000
+ 399 13.26582 0.00000 13.26582 0.00000
+ 400 13.37032 0.00000 13.37032 0.00000
+ 401 13.87448 0.00000 13.87448 0.00000
+ 402 13.99491 0.00000 13.99491 0.00000
+ 403 14.01229 0.00000 14.01229 0.00000
+ 404 14.02084 0.00000 14.02084 0.00000
+ 405 14.12464 0.00000 14.12464 0.00000
+ 406 14.15752 0.00000 14.15752 0.00000
+ 407 14.26590 0.00000 14.26590 0.00000
+ 408 14.53034 0.00000 14.53034 0.00000
+ 409 14.54764 0.00000 14.54764 0.00000
+ 410 14.57160 0.00000 14.57160 0.00000
+ 411 14.63179 0.00000 14.63179 0.00000
+ 412 14.70015 0.00000 14.70015 0.00000
+ 413 14.72233 0.00000 14.72233 0.00000
+ 414 14.72965 0.00000 14.72965 0.00000
+ 415 14.74984 0.00000 14.74984 0.00000
+ 416 14.99220 0.00000 14.99220 0.00000
+ 417 15.00281 0.00000 15.00281 0.00000
+ 418 15.03371 0.00000 15.03371 0.00000
+ 419 15.12759 0.00000 15.12759 0.00000
+ 420 15.19726 0.00000 15.19726 0.00000
+ 421 15.31813 0.00000 15.31813 0.00000
+ 422 15.32986 0.00000 15.32986 0.00000
+ 423 15.38672 0.00000 15.38672 0.00000
+ 424 15.48774 0.00000 15.48774 0.00000
+ 425 15.54492 0.00000 15.54492 0.00000
+ 426 15.59396 0.00000 15.59396 0.00000
+ 427 15.61437 0.00000 15.61437 0.00000
+ 428 15.66596 0.00000 15.66596 0.00000
+ 429 15.71050 0.00000 15.71050 0.00000
+ 430 15.71637 0.00000 15.71637 0.00000
+ 431 15.72470 0.00000 15.72470 0.00000
+ 432 15.80501 0.00000 15.80501 0.00000
+ 433 15.87518 0.00000 15.87518 0.00000
+ 434 15.94204 0.00000 15.94204 0.00000
+ 435 16.06070 0.00000 16.06070 0.00000
+ 436 16.20973 0.00000 16.20973 0.00000
+ 437 16.31687 0.00000 16.31687 0.00000
+ 438 16.35014 0.00000 16.35014 0.00000
+ 439 16.35620 0.00000 16.35620 0.00000
+ 440 16.39618 0.00000 16.39618 0.00000
+ 441 16.41072 0.00000 16.41072 0.00000
+ 442 16.44355 0.00000 16.44355 0.00000
+ 443 16.63176 0.00000 16.63176 0.00000
+ 444 16.63813 0.00000 16.63813 0.00000
+ 445 16.70042 0.00000 16.70042 0.00000
+ 446 16.84909 0.00000 16.84909 0.00000
+ 447 16.85844 0.00000 16.85844 0.00000
+ 448 16.87162 0.00000 16.87162 0.00000
+ 449 16.87944 0.00000 16.87944 0.00000
+ 450 17.01145 0.00000 17.01145 0.00000
+ 451 17.01445 0.00000 17.01445 0.00000
+ 452 17.02979 0.00000 17.02979 0.00000
+ 453 17.10239 0.00000 17.10239 0.00000
+ 454 17.11521 0.00000 17.11521 0.00000
+ 455 17.15457 0.00000 17.15457 0.00000
+ 456 17.19201 0.00000 17.19201 0.00000
+ 457 17.25083 0.00000 17.25083 0.00000
+ 458 17.31335 0.00000 17.31335 0.00000
+ 459 17.31500 0.00000 17.31500 0.00000
+ 460 17.41028 0.00000 17.41028 0.00000
+ 461 17.46753 0.00000 17.46753 0.00000
+ 462 17.53077 0.00000 17.53077 0.00000
+ 463 17.56283 0.00000 17.56283 0.00000
+
+Fermi level: 7.49274
+
+Gap: 1.346 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00953 0.04402 0.02757
+ 1 Mg 0.03515 0.00594 -0.01940
+ 2 Mg -0.01643 -0.04841 -0.01323
+ 3 Mg -0.00564 -0.00095 0.00312
+ 4 Mg 0.03376 0.05741 -0.01047
+ 5 Mg -0.00189 0.07916 0.01432
+ 6 Mg 0.04102 0.00755 -0.02572
+ 7 Mg 0.10063 0.01701 -0.05556
+ 8 Mg 0.00000 -0.00000 -0.00000
+ 9 Mg -0.03949 -0.06464 0.03966
+ 10 Mg 0.00727 -0.07826 -0.01729
+ 11 Mg 0.01701 -0.03994 0.04121
+ 12 Mg -0.04743 -0.00802 0.02619
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.05249 -0.04756 0.08051
+ 15 Mg 0.02626 0.01240 0.02795
+ 16 Mg -0.06897 0.04631 0.02022
+ 17 Mg -0.04372 -0.00678 0.02107
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg 0.04372 0.00678 -0.02107
+ 20 Mg -0.01059 -0.03532 -0.03000
+ 21 Mg -0.00687 -0.00913 -0.03866
+ 22 Mg 0.04010 -0.04492 -0.03031
+ 23 Mg 0.03575 -0.03677 0.03087
+ 24 Mg -0.03575 0.03677 -0.03087
+ 25 Mg -0.04010 0.04492 0.03031
+ 26 Mg 0.00687 0.00913 0.03866
+ 27 Mg 0.01059 0.03532 0.03000
+ 28 Mg -0.10063 -0.01701 0.05556
+ 29 Mg -0.04102 -0.00755 0.02572
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg 0.06897 -0.04631 -0.02022
+ 32 Mg -0.02626 -0.01240 -0.02795
+ 33 Mg -0.05249 0.04756 -0.08051
+ 34 Mg 0.04743 0.00802 -0.02619
+ 35 Mg -0.01701 0.03994 -0.04121
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg -0.00727 0.07826 0.01729
+ 38 Mg 0.03949 0.06464 -0.03966
+ 39 Mg -0.03515 -0.00594 0.01940
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00189 -0.07916 -0.01432
+ 42 Mg -0.03376 -0.05741 0.01047
+ 43 Mg 0.00564 0.00095 -0.00312
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.01643 0.04841 0.01323
+ 46 Mg 0.00953 -0.04402 -0.02757
+ 47 O 0.00000 0.00000 0.00000
+ 48 O -0.04627 -0.04724 0.05909
+ 49 O -0.01928 -0.02244 0.07013
+ 50 O -0.07904 -0.07346 -0.02052
+ 51 O -0.02497 -0.03055 0.00291
+ 52 O 0.01928 0.02244 -0.07013
+ 53 O 0.04441 0.02576 0.05216
+ 54 O 0.04627 0.04724 -0.05909
+ 55 O -0.01024 0.05178 0.00099
+ 56 O -0.01446 -0.02069 -0.06869
+ 57 O 0.02497 0.03055 -0.00291
+ 58 O -0.03290 0.06171 0.02148
+ 59 O 0.07904 0.07346 0.02052
+ 60 O 0.02974 -0.06268 0.00184
+ 61 O -0.01859 -0.07042 0.00695
+ 62 O -0.00451 0.00817 -0.00567
+ 63 O -0.03331 -0.00717 0.04159
+ 64 O 0.00719 -0.05229 0.00070
+ 65 O -0.08404 0.02522 0.01285
+ 66 O 0.02213 -0.02566 0.03223
+ 67 O -0.05291 -0.00741 0.00600
+ 68 O 0.01583 -0.03043 0.01935
+ 69 O 0.00222 0.08397 0.00733
+ 70 O -0.00255 0.06728 -0.01685
+ 71 O -0.04115 0.05315 0.08687
+ 72 O 0.01173 -0.03002 0.01206
+ 73 O 0.01633 -0.08084 -0.01757
+ 74 O -0.07340 0.00677 -0.01897
+ 75 O 0.05291 0.00741 -0.00600
+ 76 O -0.02213 0.02566 -0.03223
+ 77 O -0.00719 0.05229 -0.00070
+ 78 O 0.03331 0.00717 -0.04159
+ 79 O 0.00451 -0.00817 0.00567
+ 80 O -0.02264 0.02250 0.02337
+ 81 O -0.01633 0.08084 0.01757
+ 82 O -0.01173 0.03002 -0.01206
+ 83 O 0.00255 -0.06728 0.01685
+ 84 O -0.00222 -0.08397 -0.00733
+ 85 O -0.01583 0.03043 -0.01935
+ 86 O 0.01446 0.02069 0.06869
+ 87 O 0.01024 -0.05178 -0.00099
+ 88 O 0.07340 -0.00677 0.01897
+ 89 O -0.04441 -0.02576 -0.05216
+ 90 O 0.01859 0.07042 -0.00695
+ 91 O -0.02974 0.06268 -0.00184
+ 92 O 0.02264 -0.02250 -0.02337
+ 93 O 0.03290 -0.06171 -0.02148
+ 94 O 0.08404 -0.02522 -0.01285
+ 95 O 0.04115 -0.05315 -0.08687
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg O OOMg
+ Mg OMg MggMg Mg
+ OMO O MO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOgO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.262642 0.139940 7.857709 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.567957 -2.177169 7.110606 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.165190 5.238888 7.784040 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.440338 2.904688 7.117793 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.899982 0.155417 7.800736 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715429 0.601495 6.367928 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.576152 -2.217857 7.118403 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.020379 -1.739661 5.681709 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.052654 5.254923 7.923865 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.540902 5.651476 6.418882 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.719299 2.920537 7.049636 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.812252 3.348916 5.666952 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.492103 0.482398 6.473375 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.891399 1.086788 4.971129 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.818094 1.401285 3.545978 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.168851 -1.779611 5.687097 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.012675 -0.835048 2.852342 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.550510 5.608537 6.337307 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.042215 6.043444 4.950558 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.532776 6.541013 3.537743 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.237512 3.346193 5.659450 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.800062 4.207265 2.879989 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.970227 1.012445 5.001695 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.395235 1.510014 3.588880 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.886941 1.944921 2.202132 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.135797 -0.874997 2.857730 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.580024 -0.396801 1.421036 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.255544 6.152172 4.993460 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.546051 6.466669 3.568309 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.054652 7.071060 2.066063 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.249703 4.204542 2.872487 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.718152 4.632921 1.489803 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.978353 1.901982 2.120557 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.490105 2.298535 0.615574 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.724132 -0.437489 1.428833 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152880 6.951962 2.171511 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.537468 7.398041 0.738702 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.877789 4.648770 1.421646 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.602641 2.314570 0.755398 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.700092 7.413517 0.681730 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.313739 -0.197199 4.620896 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.310720 7.718634 3.900100 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.681705 5.097889 4.660231 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.137832 2.620570 3.916239 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.873269 -0.165176 4.639339 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.797462 0.279007 3.195110 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.876288 7.750656 3.918542 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.876977 8.137521 2.489138 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.261120 8.562657 1.137064 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.700381 4.932887 4.623199 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.085239 5.374833 3.205524 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.244255 2.455569 3.879208 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.675001 3.046129 2.505521 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.188413 3.503184 1.007921 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.724304 0.306259 3.217215 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.853731 0.716286 1.762447 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.877975 1.159913 0.354499 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.717855 8.189146 2.486439 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.892219 8.633278 1.027205 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.732751 6.404718 8.189379 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.719507 5.622043 3.024723 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.751358 5.831485 1.716617 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.972518 6.233145 0.397425 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.711816 2.955236 2.247302 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.012489 3.492117 1.091861 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.618829 1.287567 8.241585 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.320252 0.712689 1.772243 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.704699 1.148739 0.350060 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.329670 -1.079821 7.512234 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.440525 6.393545 8.184939 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.291182 6.837172 6.776991 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.713147 7.247199 5.322224 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.427848 5.799716 1.792148 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.818621 6.265891 0.297854 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.424962 4.061340 7.447578 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.535067 1.320313 8.142014 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.188808 1.721973 6.822822 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.717944 1.931414 5.514715 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.823670 -1.009199 7.402375 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.439526 -0.584063 6.050301 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.882801 6.840769 6.767196 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.360012 7.274450 5.344328 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.750963 4.050274 7.531518 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.237550 4.507329 6.033918 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.009602 1.753741 6.747291 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.647788 2.178624 5.333915 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.719595 -0.635689 6.053000 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.725634 4.598222 6.292137 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:15:35 103.779373 -3.48 +0.0000
+iter: 2 16:15:39 103.779622 -4.46 -3.51 +0.0000
+iter: 3 16:15:44 103.780837c -5.48 -3.54 -0.0000
+iter: 4 16:15:48 103.781086c -6.35 -3.68 -0.0000
+iter: 5 16:15:52 103.781244c -5.98 -3.79 -0.0000
+iter: 6 16:15:57 103.781305c -7.14 -4.18c -0.0000
+iter: 7 16:16:01 103.781221c -7.17 -4.31c -0.0000
+iter: 8 16:16:05 103.781207c -7.57c -4.63c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.216315
+Potential: +1888.008386
+External: +0.000000
+XC: -529.827288
+Entropy (-ST): -0.375435
+Local: +10.004141
+SIC: +0.000000
+--------------------------
+Free energy: +103.593489
+Extrapolated: +103.781207
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.25561 1.00000 -67.25561 1.00000
+ 1 -67.25484 1.00000 -67.25484 1.00000
+ 2 -67.22251 1.00000 -67.22251 1.00000
+ 3 -67.22192 1.00000 -67.22192 1.00000
+ 4 -67.10454 1.00000 -67.10454 1.00000
+ 5 -67.10325 1.00000 -67.10325 1.00000
+ 6 -67.10320 1.00000 -67.10320 1.00000
+ 7 -67.10308 1.00000 -67.10308 1.00000
+ 8 -67.09371 1.00000 -67.09371 1.00000
+ 9 -67.09302 1.00000 -67.09302 1.00000
+ 10 -67.09279 1.00000 -67.09279 1.00000
+ 11 -67.09273 1.00000 -67.09273 1.00000
+ 12 -67.08142 1.00000 -67.08142 1.00000
+ 13 -67.08136 1.00000 -67.08136 1.00000
+ 14 -67.08110 1.00000 -67.08110 1.00000
+ 15 -67.08052 1.00000 -67.08052 1.00000
+ 16 -67.05075 1.00000 -67.05075 1.00000
+ 17 -67.05072 1.00000 -67.05072 1.00000
+ 18 -67.05047 1.00000 -67.05047 1.00000
+ 19 -67.04986 1.00000 -67.04986 1.00000
+ 20 -67.00223 1.00000 -67.00223 1.00000
+ 21 -67.00056 1.00000 -67.00056 1.00000
+ 22 -66.99903 1.00000 -66.99903 1.00000
+ 23 -66.99886 1.00000 -66.99886 1.00000
+ 24 -66.99684 1.00000 -66.99684 1.00000
+ 25 -66.99642 1.00000 -66.99642 1.00000
+ 26 -66.99587 1.00000 -66.99587 1.00000
+ 27 -66.99342 1.00000 -66.99342 1.00000
+ 28 -66.99232 1.00000 -66.99232 1.00000
+ 29 -66.99220 1.00000 -66.99220 1.00000
+ 30 -66.99107 1.00000 -66.99107 1.00000
+ 31 -66.99099 1.00000 -66.99099 1.00000
+ 32 -66.99011 1.00000 -66.99011 1.00000
+ 33 -66.85970 1.00000 -66.85970 1.00000
+ 34 -66.85908 1.00000 -66.85908 1.00000
+ 35 -66.85347 1.00000 -66.85347 1.00000
+ 36 -66.75142 1.00000 -66.75142 1.00000
+ 37 -66.75070 1.00000 -66.75070 1.00000
+ 38 -66.73945 1.00000 -66.73945 1.00000
+ 39 -66.73875 1.00000 -66.73875 1.00000
+ 40 -66.72659 1.00000 -66.72659 1.00000
+ 41 -66.72644 1.00000 -66.72644 1.00000
+ 42 -66.72628 1.00000 -66.72628 1.00000
+ 43 -66.72557 1.00000 -66.72557 1.00000
+ 44 -66.72119 1.00000 -66.72119 1.00000
+ 45 -66.63433 1.00000 -66.63433 1.00000
+ 46 -66.63429 1.00000 -66.63429 1.00000
+ 47 -34.01341 1.00000 -34.01341 1.00000
+ 48 -34.00458 1.00000 -34.00458 1.00000
+ 49 -33.99720 1.00000 -33.99720 1.00000
+ 50 -33.99061 1.00000 -33.99061 1.00000
+ 51 -33.99036 1.00000 -33.99036 1.00000
+ 52 -33.98081 1.00000 -33.98081 1.00000
+ 53 -33.97005 1.00000 -33.97005 1.00000
+ 54 -33.96960 1.00000 -33.96960 1.00000
+ 55 -33.95852 1.00000 -33.95852 1.00000
+ 56 -33.95304 1.00000 -33.95304 1.00000
+ 57 -33.94440 1.00000 -33.94440 1.00000
+ 58 -33.94348 1.00000 -33.94348 1.00000
+ 59 -33.85993 1.00000 -33.85993 1.00000
+ 60 -33.85925 1.00000 -33.85925 1.00000
+ 61 -33.85705 1.00000 -33.85705 1.00000
+ 62 -33.85650 1.00000 -33.85650 1.00000
+ 63 -33.85387 1.00000 -33.85387 1.00000
+ 64 -33.85254 1.00000 -33.85254 1.00000
+ 65 -33.85056 1.00000 -33.85056 1.00000
+ 66 -33.85017 1.00000 -33.85017 1.00000
+ 67 -33.83835 1.00000 -33.83835 1.00000
+ 68 -33.83744 1.00000 -33.83744 1.00000
+ 69 -33.83720 1.00000 -33.83720 1.00000
+ 70 -33.83636 1.00000 -33.83636 1.00000
+ 71 -33.83469 1.00000 -33.83469 1.00000
+ 72 -33.83387 1.00000 -33.83387 1.00000
+ 73 -33.83373 1.00000 -33.83373 1.00000
+ 74 -33.83255 1.00000 -33.83255 1.00000
+ 75 -33.83140 1.00000 -33.83140 1.00000
+ 76 -33.83119 1.00000 -33.83119 1.00000
+ 77 -33.83000 1.00000 -33.83000 1.00000
+ 78 -33.82800 1.00000 -33.82800 1.00000
+ 79 -33.82746 1.00000 -33.82746 1.00000
+ 80 -33.82725 1.00000 -33.82725 1.00000
+ 81 -33.82561 1.00000 -33.82561 1.00000
+ 82 -33.82553 1.00000 -33.82553 1.00000
+ 83 -33.82494 1.00000 -33.82494 1.00000
+ 84 -33.82180 1.00000 -33.82180 1.00000
+ 85 -33.81891 1.00000 -33.81891 1.00000
+ 86 -33.81806 1.00000 -33.81806 1.00000
+ 87 -33.81316 1.00000 -33.81316 1.00000
+ 88 -33.81156 1.00000 -33.81156 1.00000
+ 89 -33.81022 1.00000 -33.81022 1.00000
+ 90 -33.80820 1.00000 -33.80820 1.00000
+ 91 -33.80733 1.00000 -33.80733 1.00000
+ 92 -33.80486 1.00000 -33.80486 1.00000
+ 93 -33.80330 1.00000 -33.80330 1.00000
+ 94 -33.80201 1.00000 -33.80201 1.00000
+ 95 -33.79811 1.00000 -33.79811 1.00000
+ 96 -33.79525 1.00000 -33.79525 1.00000
+ 97 -33.79481 1.00000 -33.79481 1.00000
+ 98 -33.79248 1.00000 -33.79248 1.00000
+ 99 -33.78527 1.00000 -33.78527 1.00000
+ 100 -33.78399 1.00000 -33.78399 1.00000
+ 101 -33.78134 1.00000 -33.78134 1.00000
+ 102 -33.78103 1.00000 -33.78103 1.00000
+ 103 -33.77457 1.00000 -33.77457 1.00000
+ 104 -33.77394 1.00000 -33.77394 1.00000
+ 105 -33.77393 1.00000 -33.77393 1.00000
+ 106 -33.77304 1.00000 -33.77304 1.00000
+ 107 -33.77229 1.00000 -33.77229 1.00000
+ 108 -33.76452 1.00000 -33.76452 1.00000
+ 109 -33.76061 1.00000 -33.76061 1.00000
+ 110 -33.75919 1.00000 -33.75919 1.00000
+ 111 -33.75910 1.00000 -33.75910 1.00000
+ 112 -33.75612 1.00000 -33.75612 1.00000
+ 113 -33.75490 1.00000 -33.75490 1.00000
+ 114 -33.75433 1.00000 -33.75433 1.00000
+ 115 -33.74916 1.00000 -33.74916 1.00000
+ 116 -33.74190 1.00000 -33.74190 1.00000
+ 117 -33.73961 1.00000 -33.73961 1.00000
+ 118 -33.73908 1.00000 -33.73908 1.00000
+ 119 -33.73559 1.00000 -33.73559 1.00000
+ 120 -33.73496 1.00000 -33.73496 1.00000
+ 121 -33.73080 1.00000 -33.73080 1.00000
+ 122 -33.73066 1.00000 -33.73066 1.00000
+ 123 -33.72941 1.00000 -33.72941 1.00000
+ 124 -33.72923 1.00000 -33.72923 1.00000
+ 125 -33.72837 1.00000 -33.72837 1.00000
+ 126 -33.72798 1.00000 -33.72798 1.00000
+ 127 -33.72786 1.00000 -33.72786 1.00000
+ 128 -33.72657 1.00000 -33.72657 1.00000
+ 129 -33.72571 1.00000 -33.72571 1.00000
+ 130 -33.72568 1.00000 -33.72568 1.00000
+ 131 -33.72440 1.00000 -33.72440 1.00000
+ 132 -33.71978 1.00000 -33.71978 1.00000
+ 133 -33.71702 1.00000 -33.71702 1.00000
+ 134 -33.70997 1.00000 -33.70997 1.00000
+ 135 -33.70805 1.00000 -33.70805 1.00000
+ 136 -33.70803 1.00000 -33.70803 1.00000
+ 137 -33.70743 1.00000 -33.70743 1.00000
+ 138 -33.70590 1.00000 -33.70590 1.00000
+ 139 -33.69894 1.00000 -33.69894 1.00000
+ 140 -33.69887 1.00000 -33.69887 1.00000
+ 141 -33.69762 1.00000 -33.69762 1.00000
+ 142 -33.69722 1.00000 -33.69722 1.00000
+ 143 -33.69233 1.00000 -33.69233 1.00000
+ 144 -33.69014 1.00000 -33.69014 1.00000
+ 145 -33.68432 1.00000 -33.68432 1.00000
+ 146 -33.60208 1.00000 -33.60208 1.00000
+ 147 -33.60042 1.00000 -33.60042 1.00000
+ 148 -33.59628 1.00000 -33.59628 1.00000
+ 149 -33.59295 1.00000 -33.59295 1.00000
+ 150 -33.59273 1.00000 -33.59273 1.00000
+ 151 -33.59075 1.00000 -33.59075 1.00000
+ 152 -33.58864 1.00000 -33.58864 1.00000
+ 153 -33.58506 1.00000 -33.58506 1.00000
+ 154 -33.58290 1.00000 -33.58290 1.00000
+ 155 -33.48878 1.00000 -33.48878 1.00000
+ 156 -33.48749 1.00000 -33.48749 1.00000
+ 157 -33.48473 1.00000 -33.48473 1.00000
+ 158 -33.48308 1.00000 -33.48308 1.00000
+ 159 -33.48003 1.00000 -33.48003 1.00000
+ 160 -33.47917 1.00000 -33.47917 1.00000
+ 161 -33.47672 1.00000 -33.47672 1.00000
+ 162 -33.47654 1.00000 -33.47654 1.00000
+ 163 -33.47518 1.00000 -33.47518 1.00000
+ 164 -33.47413 1.00000 -33.47413 1.00000
+ 165 -33.47303 1.00000 -33.47303 1.00000
+ 166 -33.47272 1.00000 -33.47272 1.00000
+ 167 -33.47218 1.00000 -33.47218 1.00000
+ 168 -33.47207 1.00000 -33.47207 1.00000
+ 169 -33.47137 1.00000 -33.47137 1.00000
+ 170 -33.47109 1.00000 -33.47109 1.00000
+ 171 -33.46781 1.00000 -33.46781 1.00000
+ 172 -33.46627 1.00000 -33.46627 1.00000
+ 173 -33.46494 1.00000 -33.46494 1.00000
+ 174 -33.46439 1.00000 -33.46439 1.00000
+ 175 -33.45889 1.00000 -33.45889 1.00000
+ 176 -33.45630 1.00000 -33.45630 1.00000
+ 177 -33.45536 1.00000 -33.45536 1.00000
+ 178 -33.44356 1.00000 -33.44356 1.00000
+ 179 -33.44267 1.00000 -33.44267 1.00000
+ 180 -33.44260 1.00000 -33.44260 1.00000
+ 181 -33.44203 1.00000 -33.44203 1.00000
+ 182 -33.38638 1.00000 -33.38638 1.00000
+ 183 -33.38627 1.00000 -33.38627 1.00000
+ 184 -33.37599 1.00000 -33.37599 1.00000
+ 185 -33.37330 1.00000 -33.37330 1.00000
+ 186 -33.34593 1.00000 -33.34593 1.00000
+ 187 -33.34579 1.00000 -33.34579 1.00000
+ 188 -14.55044 1.00000 -14.55044 1.00000
+ 189 -14.06166 1.00000 -14.06166 1.00000
+ 190 -14.05686 1.00000 -14.05686 1.00000
+ 191 -14.03691 1.00000 -14.03691 1.00000
+ 192 -14.03313 1.00000 -14.03313 1.00000
+ 193 -13.98418 1.00000 -13.98418 1.00000
+ 194 -13.96622 1.00000 -13.96622 1.00000
+ 195 -13.94201 1.00000 -13.94201 1.00000
+ 196 -13.90846 1.00000 -13.90846 1.00000
+ 197 -13.86314 1.00000 -13.86314 1.00000
+ 198 -13.81065 1.00000 -13.81065 1.00000
+ 199 -13.79427 1.00000 -13.79427 1.00000
+ 200 -13.74459 1.00000 -13.74459 1.00000
+ 201 -13.69145 1.00000 -13.69145 1.00000
+ 202 -13.65006 1.00000 -13.65006 1.00000
+ 203 -13.64509 1.00000 -13.64509 1.00000
+ 204 -13.63950 1.00000 -13.63950 1.00000
+ 205 -13.60828 1.00000 -13.60828 1.00000
+ 206 -13.58220 1.00000 -13.58220 1.00000
+ 207 -13.55878 1.00000 -13.55878 1.00000
+ 208 -13.55087 1.00000 -13.55087 1.00000
+ 209 -13.54215 1.00000 -13.54215 1.00000
+ 210 -13.51657 1.00000 -13.51657 1.00000
+ 211 -13.50232 1.00000 -13.50232 1.00000
+ 212 -13.47297 1.00000 -13.47297 1.00000
+ 213 -13.45089 1.00000 -13.45089 1.00000
+ 214 -13.42458 1.00000 -13.42458 1.00000
+ 215 -13.41846 1.00000 -13.41846 1.00000
+ 216 -13.40887 1.00000 -13.40887 1.00000
+ 217 -13.40795 1.00000 -13.40795 1.00000
+ 218 -13.40774 1.00000 -13.40774 1.00000
+ 219 -13.38776 1.00000 -13.38776 1.00000
+ 220 -13.36986 1.00000 -13.36986 1.00000
+ 221 -13.36673 1.00000 -13.36673 1.00000
+ 222 -13.35785 1.00000 -13.35785 1.00000
+ 223 -13.35598 1.00000 -13.35598 1.00000
+ 224 -13.34659 1.00000 -13.34659 1.00000
+ 225 -13.31219 1.00000 -13.31219 1.00000
+ 226 -13.30490 1.00000 -13.30490 1.00000
+ 227 -13.29721 1.00000 -13.29721 1.00000
+ 228 -13.25927 1.00000 -13.25927 1.00000
+ 229 -13.23707 1.00000 -13.23707 1.00000
+ 230 -13.21856 1.00000 -13.21856 1.00000
+ 231 -12.95176 1.00000 -12.95176 1.00000
+ 232 -12.93772 1.00000 -12.93772 1.00000
+ 233 -12.91804 1.00000 -12.91804 1.00000
+ 234 -12.82685 1.00000 -12.82685 1.00000
+ 235 -12.80854 1.00000 -12.80854 1.00000
+ 236 -11.68090 1.00000 -11.68090 1.00000
+ 237 0.26246 1.00000 0.26246 1.00000
+ 238 0.26636 1.00000 0.26636 1.00000
+ 239 0.26658 1.00000 0.26658 1.00000
+ 240 0.40567 1.00000 0.40567 1.00000
+ 241 0.71492 1.00000 0.71492 1.00000
+ 242 0.73220 1.00000 0.73220 1.00000
+ 243 0.74027 1.00000 0.74027 1.00000
+ 244 1.19422 1.00000 1.19422 1.00000
+ 245 1.19630 1.00000 1.19630 1.00000
+ 246 1.19761 1.00000 1.19761 1.00000
+ 247 1.20049 1.00000 1.20049 1.00000
+ 248 1.24314 1.00000 1.24314 1.00000
+ 249 1.33931 1.00000 1.33931 1.00000
+ 250 1.34470 1.00000 1.34470 1.00000
+ 251 1.35053 1.00000 1.35053 1.00000
+ 252 1.38764 1.00000 1.38764 1.00000
+ 253 1.39435 1.00000 1.39435 1.00000
+ 254 1.40803 1.00000 1.40803 1.00000
+ 255 1.42259 1.00000 1.42259 1.00000
+ 256 1.42832 1.00000 1.42832 1.00000
+ 257 1.44544 1.00000 1.44544 1.00000
+ 258 1.46318 1.00000 1.46318 1.00000
+ 259 1.46471 1.00000 1.46471 1.00000
+ 260 1.52448 1.00000 1.52448 1.00000
+ 261 1.55245 1.00000 1.55245 1.00000
+ 262 1.55540 1.00000 1.55540 1.00000
+ 263 1.55876 1.00000 1.55876 1.00000
+ 264 1.62301 1.00000 1.62301 1.00000
+ 265 1.66608 1.00000 1.66608 1.00000
+ 266 1.67076 1.00000 1.67076 1.00000
+ 267 1.67172 1.00000 1.67172 1.00000
+ 268 1.68853 1.00000 1.68853 1.00000
+ 269 1.79698 1.00000 1.79698 1.00000
+ 270 1.79842 1.00000 1.79842 1.00000
+ 271 1.98740 1.00000 1.98740 1.00000
+ 272 2.05852 1.00000 2.05852 1.00000
+ 273 2.06524 1.00000 2.06524 1.00000
+ 274 2.07822 1.00000 2.07822 1.00000
+ 275 2.10054 1.00000 2.10054 1.00000
+ 276 2.12153 1.00000 2.12153 1.00000
+ 277 2.24454 1.00000 2.24454 1.00000
+ 278 2.28595 1.00000 2.28595 1.00000
+ 279 2.34361 1.00000 2.34361 1.00000
+ 280 2.36557 1.00000 2.36557 1.00000
+ 281 2.40143 1.00000 2.40143 1.00000
+ 282 2.40521 1.00000 2.40521 1.00000
+ 283 2.40890 1.00000 2.40890 1.00000
+ 284 2.41250 1.00000 2.41250 1.00000
+ 285 2.53075 1.00000 2.53075 1.00000
+ 286 2.53442 1.00000 2.53442 1.00000
+ 287 2.62297 1.00000 2.62297 1.00000
+ 288 2.62405 1.00000 2.62405 1.00000
+ 289 2.68900 1.00000 2.68900 1.00000
+ 290 2.69420 1.00000 2.69420 1.00000
+ 291 2.73761 1.00000 2.73761 1.00000
+ 292 2.76010 1.00000 2.76010 1.00000
+ 293 2.89769 1.00000 2.89769 1.00000
+ 294 2.90514 1.00000 2.90514 1.00000
+ 295 2.92599 1.00000 2.92599 1.00000
+ 296 2.96573 1.00000 2.96573 1.00000
+ 297 3.02799 1.00000 3.02799 1.00000
+ 298 3.11952 1.00000 3.11952 1.00000
+ 299 3.22474 1.00000 3.22474 1.00000
+ 300 3.26411 1.00000 3.26411 1.00000
+ 301 3.31518 1.00000 3.31518 1.00000
+ 302 3.32849 1.00000 3.32849 1.00000
+ 303 3.42556 1.00000 3.42556 1.00000
+ 304 3.45213 1.00000 3.45213 1.00000
+ 305 3.47574 1.00000 3.47574 1.00000
+ 306 3.51279 1.00000 3.51279 1.00000
+ 307 3.65249 1.00000 3.65249 1.00000
+ 308 3.84669 1.00000 3.84669 1.00000
+ 309 3.88288 1.00000 3.88288 1.00000
+ 310 3.92902 1.00000 3.92902 1.00000
+ 311 3.94698 1.00000 3.94698 1.00000
+ 312 3.96802 1.00000 3.96802 1.00000
+ 313 3.98825 1.00000 3.98825 1.00000
+ 314 3.99620 1.00000 3.99620 1.00000
+ 315 4.01955 1.00000 4.01955 1.00000
+ 316 4.02239 1.00000 4.02239 1.00000
+ 317 4.03610 1.00000 4.03610 1.00000
+ 318 4.11362 1.00000 4.11362 1.00000
+ 319 4.11761 1.00000 4.11761 1.00000
+ 320 4.12288 1.00000 4.12288 1.00000
+ 321 4.13519 1.00000 4.13519 1.00000
+ 322 4.15715 1.00000 4.15715 1.00000
+ 323 4.17340 1.00000 4.17340 1.00000
+ 324 4.17734 1.00000 4.17734 1.00000
+ 325 4.18438 1.00000 4.18438 1.00000
+ 326 4.19931 1.00000 4.19931 1.00000
+ 327 4.21595 1.00000 4.21595 1.00000
+ 328 4.21676 1.00000 4.21676 1.00000
+ 329 4.23756 1.00000 4.23756 1.00000
+ 330 4.24506 1.00000 4.24506 1.00000
+ 331 4.25542 1.00000 4.25542 1.00000
+ 332 4.28219 1.00000 4.28219 1.00000
+ 333 4.30456 1.00000 4.30456 1.00000
+ 334 4.30699 1.00000 4.30699 1.00000
+ 335 4.32694 1.00000 4.32694 1.00000
+ 336 4.33024 1.00000 4.33024 1.00000
+ 337 4.35798 1.00000 4.35798 1.00000
+ 338 4.38747 1.00000 4.38747 1.00000
+ 339 4.38788 1.00000 4.38788 1.00000
+ 340 4.39221 1.00000 4.39221 1.00000
+ 341 4.43105 1.00000 4.43105 1.00000
+ 342 4.44029 1.00000 4.44029 1.00000
+ 343 4.45953 1.00000 4.45953 1.00000
+ 344 4.50257 1.00000 4.50257 1.00000
+ 345 4.51283 1.00000 4.51283 1.00000
+ 346 4.54727 1.00000 4.54727 1.00000
+ 347 4.55048 1.00000 4.55048 1.00000
+ 348 4.58653 1.00000 4.58653 1.00000
+ 349 4.59478 1.00000 4.59478 1.00000
+ 350 4.61910 1.00000 4.61910 1.00000
+ 351 4.65213 1.00000 4.65213 1.00000
+ 352 4.66312 1.00000 4.66312 1.00000
+ 353 4.66843 1.00000 4.66843 1.00000
+ 354 4.70771 1.00000 4.70771 1.00000
+ 355 4.72199 1.00000 4.72199 1.00000
+ 356 4.74257 1.00000 4.74257 1.00000
+ 357 4.77821 1.00000 4.77821 1.00000
+ 358 4.78230 1.00000 4.78230 1.00000
+ 359 4.79656 1.00000 4.79656 1.00000
+ 360 4.80209 1.00000 4.80209 1.00000
+ 361 4.84158 1.00000 4.84158 1.00000
+ 362 4.84636 1.00000 4.84636 1.00000
+ 363 4.88155 1.00000 4.88155 1.00000
+ 364 4.89017 1.00000 4.89017 1.00000
+ 365 4.90345 1.00000 4.90345 1.00000
+ 366 4.90747 1.00000 4.90747 1.00000
+ 367 4.93895 1.00000 4.93895 1.00000
+ 368 4.98158 1.00000 4.98158 1.00000
+ 369 5.02944 1.00000 5.02944 1.00000
+ 370 5.03283 1.00000 5.03283 1.00000
+ 371 5.08164 1.00000 5.08164 1.00000
+ 372 5.11010 1.00000 5.11010 1.00000
+ 373 5.15645 1.00000 5.15645 1.00000
+ 374 5.23819 1.00000 5.23819 1.00000
+ 375 5.24440 1.00000 5.24440 1.00000
+ 376 5.25164 1.00000 5.25164 1.00000
+ 377 5.31672 1.00000 5.31672 1.00000
+ 378 5.32724 1.00000 5.32724 1.00000
+ 379 5.36264 1.00000 5.36264 1.00000
+ 380 5.36428 1.00000 5.36428 1.00000
+ 381 7.39815 0.75793 7.39815 0.75793
+ 382 7.45063 0.64943 7.45063 0.64943
+ 383 7.47479 0.59264 7.47479 0.59264
+ 384 8.79700 0.00000 8.79700 0.00000
+ 385 11.72802 0.00000 11.72802 0.00000
+ 386 11.78611 0.00000 11.78611 0.00000
+ 387 12.33657 0.00000 12.33657 0.00000
+ 388 12.43770 0.00000 12.43770 0.00000
+ 389 12.47413 0.00000 12.47413 0.00000
+ 390 12.51682 0.00000 12.51682 0.00000
+ 391 12.57096 0.00000 12.57096 0.00000
+ 392 12.59494 0.00000 12.59494 0.00000
+ 393 12.67719 0.00000 12.67719 0.00000
+ 394 12.73646 0.00000 12.73646 0.00000
+ 395 12.74308 0.00000 12.74308 0.00000
+ 396 12.86468 0.00000 12.86468 0.00000
+ 397 13.10738 0.00000 13.10738 0.00000
+ 398 13.17106 0.00000 13.17106 0.00000
+ 399 13.26014 0.00000 13.26014 0.00000
+ 400 13.37053 0.00000 13.37053 0.00000
+ 401 13.87681 0.00000 13.87681 0.00000
+ 402 13.98512 0.00000 13.98512 0.00000
+ 403 14.01639 0.00000 14.01639 0.00000
+ 404 14.02277 0.00000 14.02277 0.00000
+ 405 14.12302 0.00000 14.12302 0.00000
+ 406 14.15957 0.00000 14.15957 0.00000
+ 407 14.25999 0.00000 14.25999 0.00000
+ 408 14.53182 0.00000 14.53182 0.00000
+ 409 14.54731 0.00000 14.54731 0.00000
+ 410 14.56539 0.00000 14.56539 0.00000
+ 411 14.61841 0.00000 14.61841 0.00000
+ 412 14.70257 0.00000 14.70257 0.00000
+ 413 14.71231 0.00000 14.71231 0.00000
+ 414 14.73458 0.00000 14.73458 0.00000
+ 415 14.75371 0.00000 14.75371 0.00000
+ 416 14.99221 0.00000 14.99221 0.00000
+ 417 14.99291 0.00000 14.99291 0.00000
+ 418 15.02062 0.00000 15.02062 0.00000
+ 419 15.13791 0.00000 15.13791 0.00000
+ 420 15.21482 0.00000 15.21482 0.00000
+ 421 15.32729 0.00000 15.32729 0.00000
+ 422 15.33791 0.00000 15.33791 0.00000
+ 423 15.39018 0.00000 15.39018 0.00000
+ 424 15.49173 0.00000 15.49173 0.00000
+ 425 15.54532 0.00000 15.54532 0.00000
+ 426 15.59761 0.00000 15.59761 0.00000
+ 427 15.60239 0.00000 15.60239 0.00000
+ 428 15.66968 0.00000 15.66968 0.00000
+ 429 15.71188 0.00000 15.71188 0.00000
+ 430 15.71302 0.00000 15.71302 0.00000
+ 431 15.72142 0.00000 15.72142 0.00000
+ 432 15.79217 0.00000 15.79217 0.00000
+ 433 15.87429 0.00000 15.87429 0.00000
+ 434 15.95575 0.00000 15.95575 0.00000
+ 435 16.07289 0.00000 16.07289 0.00000
+ 436 16.21918 0.00000 16.21918 0.00000
+ 437 16.31758 0.00000 16.31758 0.00000
+ 438 16.34619 0.00000 16.34619 0.00000
+ 439 16.36206 0.00000 16.36206 0.00000
+ 440 16.39159 0.00000 16.39159 0.00000
+ 441 16.39948 0.00000 16.39948 0.00000
+ 442 16.44159 0.00000 16.44159 0.00000
+ 443 16.63051 0.00000 16.63051 0.00000
+ 444 16.64688 0.00000 16.64688 0.00000
+ 445 16.69224 0.00000 16.69224 0.00000
+ 446 16.84841 0.00000 16.84841 0.00000
+ 447 16.85506 0.00000 16.85506 0.00000
+ 448 16.86568 0.00000 16.86568 0.00000
+ 449 16.88232 0.00000 16.88232 0.00000
+ 450 17.01028 0.00000 17.01028 0.00000
+ 451 17.01764 0.00000 17.01764 0.00000
+ 452 17.04257 0.00000 17.04257 0.00000
+ 453 17.08743 0.00000 17.08743 0.00000
+ 454 17.12236 0.00000 17.12236 0.00000
+ 455 17.15620 0.00000 17.15620 0.00000
+ 456 17.19250 0.00000 17.19250 0.00000
+ 457 17.25242 0.00000 17.25242 0.00000
+ 458 17.30285 0.00000 17.30285 0.00000
+ 459 17.32361 0.00000 17.32361 0.00000
+ 460 17.40665 0.00000 17.40665 0.00000
+ 461 17.46770 0.00000 17.46770 0.00000
+ 462 17.52548 0.00000 17.52548 0.00000
+ 463 17.55205 0.00000 17.55205 0.00000
+
+Fermi level: 7.51228
+
+Gap: 1.322 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00448 0.05938 0.04322
+ 1 Mg -0.00808 -0.00136 0.00446
+ 2 Mg -0.02298 -0.06402 -0.02806
+ 3 Mg -0.00478 -0.00081 0.00264
+ 4 Mg 0.03416 0.07960 -0.00998
+ 5 Mg 0.01075 0.09505 0.01232
+ 6 Mg 0.02900 -0.00746 -0.05674
+ 7 Mg 0.10732 0.01814 -0.05925
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg -0.02638 -0.04623 0.02537
+ 10 Mg 0.01927 -0.08997 -0.02889
+ 11 Mg 0.01809 -0.04225 0.04461
+ 12 Mg -0.04632 -0.00783 0.02557
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.03981 -0.03774 0.06055
+ 15 Mg 0.02830 0.01048 0.01826
+ 16 Mg -0.04592 0.03401 0.01454
+ 17 Mg -0.05959 -0.02244 -0.00783
+ 18 Mg 0.00000 0.00000 -0.00000
+ 19 Mg 0.05959 0.02244 0.00783
+ 20 Mg -0.01114 -0.02829 -0.02884
+ 21 Mg 0.00168 -0.00542 -0.03481
+ 22 Mg 0.04553 -0.06613 -0.03401
+ 23 Mg 0.03860 -0.03878 0.03328
+ 24 Mg -0.03860 0.03878 -0.03328
+ 25 Mg -0.04553 0.06613 0.03401
+ 26 Mg -0.00168 0.00542 0.03481
+ 27 Mg 0.01114 0.02829 0.02884
+ 28 Mg -0.10732 -0.01814 0.05925
+ 29 Mg -0.02900 0.00746 0.05674
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg 0.04592 -0.03401 -0.01454
+ 32 Mg -0.02830 -0.01048 -0.01826
+ 33 Mg -0.03981 0.03774 -0.06055
+ 34 Mg 0.04632 0.00783 -0.02557
+ 35 Mg -0.01809 0.04225 -0.04461
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg -0.01927 0.08997 0.02889
+ 38 Mg 0.02638 0.04623 -0.02537
+ 39 Mg 0.00808 0.00136 -0.00446
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.01075 -0.09505 -0.01232
+ 42 Mg -0.03416 -0.07960 0.00998
+ 43 Mg 0.00478 0.00081 -0.00264
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.02298 0.06402 0.02806
+ 46 Mg 0.00448 -0.05938 -0.04322
+ 47 O 0.00000 -0.00000 0.00000
+ 48 O -0.02443 -0.02570 0.05868
+ 49 O -0.02178 0.00100 0.05473
+ 50 O -0.02075 -0.03780 -0.01030
+ 51 O -0.00664 -0.03949 -0.00110
+ 52 O 0.02178 -0.00100 -0.05473
+ 53 O 0.04452 -0.00419 0.04382
+ 54 O 0.02443 0.02570 -0.05868
+ 55 O -0.02598 0.05543 0.00330
+ 56 O -0.01509 0.00917 -0.06007
+ 57 O 0.00664 0.03949 0.00110
+ 58 O -0.04057 0.06322 -0.01208
+ 59 O 0.02075 0.03780 0.01030
+ 60 O 0.04186 -0.04381 -0.02691
+ 61 O 0.00575 -0.06911 0.03130
+ 62 O -0.01449 0.02196 -0.01953
+ 63 O -0.04451 -0.01963 0.01629
+ 64 O -0.00167 -0.06010 0.01196
+ 65 O -0.06732 0.01019 -0.00803
+ 66 O 0.01808 -0.03629 0.02164
+ 67 O -0.04072 0.00523 0.03076
+ 68 O -0.01378 0.02209 -0.01821
+ 69 O -0.01605 0.06808 0.02174
+ 70 O 0.03210 0.05631 -0.01393
+ 71 O -0.01143 0.03236 0.02806
+ 72 O 0.00644 -0.03785 0.00007
+ 73 O -0.00877 -0.07227 -0.00804
+ 74 O -0.05596 -0.01414 -0.01181
+ 75 O 0.04072 -0.00523 -0.03076
+ 76 O -0.01808 0.03629 -0.02164
+ 77 O 0.00167 0.06010 -0.01196
+ 78 O 0.04451 0.01963 -0.01629
+ 79 O 0.01449 -0.02196 0.01953
+ 80 O -0.01242 0.03627 0.01163
+ 81 O 0.00877 0.07227 0.00804
+ 82 O -0.00644 0.03785 -0.00007
+ 83 O -0.03210 -0.05631 0.01393
+ 84 O 0.01605 -0.06808 -0.02174
+ 85 O 0.01378 -0.02209 0.01821
+ 86 O 0.01509 -0.00917 0.06007
+ 87 O 0.02598 -0.05543 -0.00330
+ 88 O 0.05596 0.01414 0.01181
+ 89 O -0.04452 0.00419 -0.04382
+ 90 O -0.00575 0.06911 -0.03130
+ 91 O -0.04186 0.04381 0.02691
+ 92 O 0.01242 -0.03627 -0.01163
+ 93 O 0.04057 -0.06322 0.01208
+ 94 O 0.06732 -0.01019 0.00803
+ 95 O 0.01143 -0.03236 -0.02806
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg OOMg
+ Mg OMg MgOMg Mg
+ OMO O O OMO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOgO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.261066 0.138555 7.860027 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.562711 -2.176283 7.107710 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.166673 5.240289 7.781671 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.440762 2.904616 7.118027 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.904032 0.155431 7.798068 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715254 0.603279 6.366053 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.579068 -2.219582 7.119163 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.025700 -1.738761 5.678771 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.054633 5.251000 7.924855 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.538810 5.650075 6.419505 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.720395 2.918656 7.050189 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.814216 3.348584 5.668036 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.494867 0.479126 6.477381 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.893859 1.087692 4.972252 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.820898 1.404400 3.547627 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.168460 -1.781895 5.689682 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.012284 -0.832763 2.849756 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.549165 5.606246 6.334169 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.042745 6.043045 4.947786 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.528538 6.542400 3.535837 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.237899 3.344192 5.660395 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.800449 4.209266 2.879044 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.965989 1.011058 5.003602 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.394706 1.510412 3.591653 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.888286 1.947211 2.205270 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.130476 -0.875897 2.860667 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.577108 -0.395076 1.420276 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.258348 6.149058 4.991811 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.543592 6.465766 3.567187 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.057416 7.074331 2.062058 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.251667 4.204874 2.871403 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.717055 4.634802 1.489249 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.976261 1.903382 2.119934 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.492083 2.302458 0.614583 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.718887 -0.438376 1.431729 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152704 6.950179 2.173385 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.533419 7.398027 0.741371 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.878212 4.648841 1.421412 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.604123 2.313169 0.757768 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.698516 7.414903 0.679412 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.310131 -0.203343 4.626622 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.310478 7.715264 3.904286 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.679784 5.093655 4.658263 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.135216 2.620566 3.917453 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.873027 -0.161807 4.635152 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.793096 0.281992 3.198703 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.872681 7.756801 3.912816 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.877717 8.139068 2.488455 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.256719 8.558190 1.138311 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.697765 4.932892 4.621986 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.088302 5.377163 3.208399 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.242333 2.459803 3.881176 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.672392 3.042648 2.508333 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.188154 3.501329 1.003497 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.725113 0.307430 3.219038 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.855428 0.717629 1.766567 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.879303 1.158715 0.354040 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.709752 8.193312 2.487178 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.893265 8.635777 1.026075 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.728832 6.402426 8.188359 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.717566 5.623799 3.021744 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.752244 5.838163 1.711692 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.968002 6.235422 0.398546 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.711412 2.959077 2.250554 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.013664 3.492502 1.094107 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.624158 1.281640 8.244058 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.315810 0.715267 1.770642 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.708618 1.151032 0.351079 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.330716 -1.082319 7.513364 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.441853 6.394742 8.185399 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.292878 6.835829 6.772871 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.712338 7.246027 5.320401 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.425534 5.798887 1.793656 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.813293 6.271818 0.295381 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.423787 4.060955 7.445331 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.530551 1.318036 8.140892 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.189695 1.715295 6.827747 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.719885 1.929659 5.517694 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.819268 -1.004733 7.401127 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.440267 -0.585610 6.050984 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.878359 6.838191 6.768796 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.355646 7.271466 5.340736 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.750703 4.052129 7.535942 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.234941 4.510810 6.031106 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.011917 1.754570 6.745783 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.650851 2.176295 5.331039 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.727698 -0.639854 6.052261 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.726039 4.594381 6.288885 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:16:13 103.770575 -3.48 -0.0000
+iter: 2 16:16:18 103.771129 -4.49 -3.47 -0.0000
+iter: 3 16:16:22 103.772852c -5.46 -3.51 +0.0000
+iter: 4 16:16:26 103.773133c -6.23 -3.66 +0.0000
+iter: 5 16:16:30 103.773312c -5.82 -3.78 +0.0000
+iter: 6 16:16:35 103.773389c -7.08 -4.16c +0.0000
+iter: 7 16:16:39 103.773305c -7.04 -4.27c +0.0000
+iter: 8 16:16:43 103.773274c -7.40c -4.58c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.136460
+Potential: +1887.993591
+External: +0.000000
+XC: -529.846870
+Entropy (-ST): -0.373303
+Local: +9.949665
+SIC: +0.000000
+--------------------------
+Free energy: +103.586623
+Extrapolated: +103.773274
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.26132 1.00000 -67.26132 1.00000
+ 1 -67.26055 1.00000 -67.26055 1.00000
+ 2 -67.22582 1.00000 -67.22582 1.00000
+ 3 -67.22523 1.00000 -67.22523 1.00000
+ 4 -67.09034 1.00000 -67.09034 1.00000
+ 5 -67.08951 1.00000 -67.08951 1.00000
+ 6 -67.08925 1.00000 -67.08925 1.00000
+ 7 -67.08920 1.00000 -67.08920 1.00000
+ 8 -67.08411 1.00000 -67.08411 1.00000
+ 9 -67.08373 1.00000 -67.08373 1.00000
+ 10 -67.08342 1.00000 -67.08342 1.00000
+ 11 -67.08276 1.00000 -67.08276 1.00000
+ 12 -67.08255 1.00000 -67.08255 1.00000
+ 13 -67.08185 1.00000 -67.08185 1.00000
+ 14 -67.08179 1.00000 -67.08179 1.00000
+ 15 -67.08174 1.00000 -67.08174 1.00000
+ 16 -67.05415 1.00000 -67.05415 1.00000
+ 17 -67.05412 1.00000 -67.05412 1.00000
+ 18 -67.05387 1.00000 -67.05387 1.00000
+ 19 -67.05327 1.00000 -67.05327 1.00000
+ 20 -67.00892 1.00000 -67.00892 1.00000
+ 21 -67.00748 1.00000 -67.00748 1.00000
+ 22 -67.00613 1.00000 -67.00613 1.00000
+ 23 -67.00601 1.00000 -67.00601 1.00000
+ 24 -66.99922 1.00000 -66.99922 1.00000
+ 25 -66.99861 1.00000 -66.99861 1.00000
+ 26 -66.99602 1.00000 -66.99602 1.00000
+ 27 -66.99584 1.00000 -66.99584 1.00000
+ 28 -66.99117 1.00000 -66.99117 1.00000
+ 29 -66.99102 1.00000 -66.99102 1.00000
+ 30 -66.98959 1.00000 -66.98959 1.00000
+ 31 -66.98934 1.00000 -66.98934 1.00000
+ 32 -66.95654 1.00000 -66.95654 1.00000
+ 33 -66.86741 1.00000 -66.86741 1.00000
+ 34 -66.86679 1.00000 -66.86679 1.00000
+ 35 -66.86060 1.00000 -66.86060 1.00000
+ 36 -66.78804 1.00000 -66.78804 1.00000
+ 37 -66.78732 1.00000 -66.78732 1.00000
+ 38 -66.75550 1.00000 -66.75550 1.00000
+ 39 -66.75482 1.00000 -66.75482 1.00000
+ 40 -66.73350 1.00000 -66.73350 1.00000
+ 41 -66.71764 1.00000 -66.71764 1.00000
+ 42 -66.71751 1.00000 -66.71751 1.00000
+ 43 -66.71736 1.00000 -66.71736 1.00000
+ 44 -66.71664 1.00000 -66.71664 1.00000
+ 45 -66.61413 1.00000 -66.61413 1.00000
+ 46 -66.61407 1.00000 -66.61407 1.00000
+ 47 -34.01840 1.00000 -34.01840 1.00000
+ 48 -34.01001 1.00000 -34.01001 1.00000
+ 49 -34.00210 1.00000 -34.00210 1.00000
+ 50 -33.99562 1.00000 -33.99562 1.00000
+ 51 -33.99544 1.00000 -33.99544 1.00000
+ 52 -33.98678 1.00000 -33.98678 1.00000
+ 53 -33.97319 1.00000 -33.97319 1.00000
+ 54 -33.97314 1.00000 -33.97314 1.00000
+ 55 -33.96129 1.00000 -33.96129 1.00000
+ 56 -33.95561 1.00000 -33.95561 1.00000
+ 57 -33.94788 1.00000 -33.94788 1.00000
+ 58 -33.94689 1.00000 -33.94689 1.00000
+ 59 -33.85275 1.00000 -33.85275 1.00000
+ 60 -33.84993 1.00000 -33.84993 1.00000
+ 61 -33.84774 1.00000 -33.84774 1.00000
+ 62 -33.84590 1.00000 -33.84590 1.00000
+ 63 -33.84468 1.00000 -33.84468 1.00000
+ 64 -33.84346 1.00000 -33.84346 1.00000
+ 65 -33.83850 1.00000 -33.83850 1.00000
+ 66 -33.83573 1.00000 -33.83573 1.00000
+ 67 -33.83462 1.00000 -33.83462 1.00000
+ 68 -33.83276 1.00000 -33.83276 1.00000
+ 69 -33.83237 1.00000 -33.83237 1.00000
+ 70 -33.83005 1.00000 -33.83005 1.00000
+ 71 -33.82864 1.00000 -33.82864 1.00000
+ 72 -33.82716 1.00000 -33.82716 1.00000
+ 73 -33.82680 1.00000 -33.82680 1.00000
+ 74 -33.82603 1.00000 -33.82603 1.00000
+ 75 -33.82504 1.00000 -33.82504 1.00000
+ 76 -33.82426 1.00000 -33.82426 1.00000
+ 77 -33.82301 1.00000 -33.82301 1.00000
+ 78 -33.82264 1.00000 -33.82264 1.00000
+ 79 -33.82104 1.00000 -33.82104 1.00000
+ 80 -33.81927 1.00000 -33.81927 1.00000
+ 81 -33.81491 1.00000 -33.81491 1.00000
+ 82 -33.81351 1.00000 -33.81351 1.00000
+ 83 -33.81326 1.00000 -33.81326 1.00000
+ 84 -33.81175 1.00000 -33.81175 1.00000
+ 85 -33.81106 1.00000 -33.81106 1.00000
+ 86 -33.80882 1.00000 -33.80882 1.00000
+ 87 -33.80879 1.00000 -33.80879 1.00000
+ 88 -33.80869 1.00000 -33.80869 1.00000
+ 89 -33.80624 1.00000 -33.80624 1.00000
+ 90 -33.80547 1.00000 -33.80547 1.00000
+ 91 -33.80482 1.00000 -33.80482 1.00000
+ 92 -33.80195 1.00000 -33.80195 1.00000
+ 93 -33.80072 1.00000 -33.80072 1.00000
+ 94 -33.79930 1.00000 -33.79930 1.00000
+ 95 -33.79893 1.00000 -33.79893 1.00000
+ 96 -33.79765 1.00000 -33.79765 1.00000
+ 97 -33.79762 1.00000 -33.79762 1.00000
+ 98 -33.79507 1.00000 -33.79507 1.00000
+ 99 -33.78761 1.00000 -33.78761 1.00000
+ 100 -33.78655 1.00000 -33.78655 1.00000
+ 101 -33.78441 1.00000 -33.78441 1.00000
+ 102 -33.78412 1.00000 -33.78412 1.00000
+ 103 -33.77741 1.00000 -33.77741 1.00000
+ 104 -33.77698 1.00000 -33.77698 1.00000
+ 105 -33.77670 1.00000 -33.77670 1.00000
+ 106 -33.77594 1.00000 -33.77594 1.00000
+ 107 -33.77556 1.00000 -33.77556 1.00000
+ 108 -33.76910 1.00000 -33.76910 1.00000
+ 109 -33.76388 1.00000 -33.76388 1.00000
+ 110 -33.76342 1.00000 -33.76342 1.00000
+ 111 -33.76292 1.00000 -33.76292 1.00000
+ 112 -33.76035 1.00000 -33.76035 1.00000
+ 113 -33.75656 1.00000 -33.75656 1.00000
+ 114 -33.75571 1.00000 -33.75571 1.00000
+ 115 -33.74703 1.00000 -33.74703 1.00000
+ 116 -33.74558 1.00000 -33.74558 1.00000
+ 117 -33.74445 1.00000 -33.74445 1.00000
+ 118 -33.74257 1.00000 -33.74257 1.00000
+ 119 -33.74030 1.00000 -33.74030 1.00000
+ 120 -33.73732 1.00000 -33.73732 1.00000
+ 121 -33.73525 1.00000 -33.73525 1.00000
+ 122 -33.73259 1.00000 -33.73259 1.00000
+ 123 -33.73106 1.00000 -33.73106 1.00000
+ 124 -33.72857 1.00000 -33.72857 1.00000
+ 125 -33.72844 1.00000 -33.72844 1.00000
+ 126 -33.72733 1.00000 -33.72733 1.00000
+ 127 -33.72693 1.00000 -33.72693 1.00000
+ 128 -33.72623 1.00000 -33.72623 1.00000
+ 129 -33.72568 1.00000 -33.72568 1.00000
+ 130 -33.72354 1.00000 -33.72354 1.00000
+ 131 -33.71725 1.00000 -33.71725 1.00000
+ 132 -33.71403 1.00000 -33.71403 1.00000
+ 133 -33.71101 1.00000 -33.71101 1.00000
+ 134 -33.71085 1.00000 -33.71085 1.00000
+ 135 -33.70972 1.00000 -33.70972 1.00000
+ 136 -33.70239 1.00000 -33.70239 1.00000
+ 137 -33.70107 1.00000 -33.70107 1.00000
+ 138 -33.70026 1.00000 -33.70026 1.00000
+ 139 -33.69979 1.00000 -33.69979 1.00000
+ 140 -33.69891 1.00000 -33.69891 1.00000
+ 141 -33.69256 1.00000 -33.69256 1.00000
+ 142 -33.69072 1.00000 -33.69072 1.00000
+ 143 -33.68524 1.00000 -33.68524 1.00000
+ 144 -33.68247 1.00000 -33.68247 1.00000
+ 145 -33.68161 1.00000 -33.68161 1.00000
+ 146 -33.61020 1.00000 -33.61020 1.00000
+ 147 -33.60841 1.00000 -33.60841 1.00000
+ 148 -33.60368 1.00000 -33.60368 1.00000
+ 149 -33.60058 1.00000 -33.60058 1.00000
+ 150 -33.60015 1.00000 -33.60015 1.00000
+ 151 -33.59938 1.00000 -33.59938 1.00000
+ 152 -33.59748 1.00000 -33.59748 1.00000
+ 153 -33.59143 1.00000 -33.59143 1.00000
+ 154 -33.59098 1.00000 -33.59098 1.00000
+ 155 -33.52543 1.00000 -33.52543 1.00000
+ 156 -33.52400 1.00000 -33.52400 1.00000
+ 157 -33.51976 1.00000 -33.51976 1.00000
+ 158 -33.51770 1.00000 -33.51770 1.00000
+ 159 -33.51496 1.00000 -33.51496 1.00000
+ 160 -33.51464 1.00000 -33.51464 1.00000
+ 161 -33.49319 1.00000 -33.49319 1.00000
+ 162 -33.49291 1.00000 -33.49291 1.00000
+ 163 -33.49102 1.00000 -33.49102 1.00000
+ 164 -33.48944 1.00000 -33.48944 1.00000
+ 165 -33.48677 1.00000 -33.48677 1.00000
+ 166 -33.48654 1.00000 -33.48654 1.00000
+ 167 -33.47135 1.00000 -33.47135 1.00000
+ 168 -33.46852 1.00000 -33.46852 1.00000
+ 169 -33.46688 1.00000 -33.46688 1.00000
+ 170 -33.46443 1.00000 -33.46443 1.00000
+ 171 -33.46406 1.00000 -33.46406 1.00000
+ 172 -33.46346 1.00000 -33.46346 1.00000
+ 173 -33.46346 1.00000 -33.46346 1.00000
+ 174 -33.45864 1.00000 -33.45864 1.00000
+ 175 -33.45711 1.00000 -33.45711 1.00000
+ 176 -33.45602 1.00000 -33.45602 1.00000
+ 177 -33.45545 1.00000 -33.45545 1.00000
+ 178 -33.43491 1.00000 -33.43491 1.00000
+ 179 -33.43405 1.00000 -33.43405 1.00000
+ 180 -33.43404 1.00000 -33.43404 1.00000
+ 181 -33.43346 1.00000 -33.43346 1.00000
+ 182 -33.36744 1.00000 -33.36744 1.00000
+ 183 -33.36734 1.00000 -33.36734 1.00000
+ 184 -33.35547 1.00000 -33.35547 1.00000
+ 185 -33.35289 1.00000 -33.35289 1.00000
+ 186 -33.32527 1.00000 -33.32527 1.00000
+ 187 -33.32509 1.00000 -33.32509 1.00000
+ 188 -14.54813 1.00000 -14.54813 1.00000
+ 189 -14.06303 1.00000 -14.06303 1.00000
+ 190 -14.05606 1.00000 -14.05606 1.00000
+ 191 -14.03534 1.00000 -14.03534 1.00000
+ 192 -14.02860 1.00000 -14.02860 1.00000
+ 193 -13.98242 1.00000 -13.98242 1.00000
+ 194 -13.96386 1.00000 -13.96386 1.00000
+ 195 -13.93804 1.00000 -13.93804 1.00000
+ 196 -13.90254 1.00000 -13.90254 1.00000
+ 197 -13.86490 1.00000 -13.86490 1.00000
+ 198 -13.81367 1.00000 -13.81367 1.00000
+ 199 -13.79859 1.00000 -13.79859 1.00000
+ 200 -13.74899 1.00000 -13.74899 1.00000
+ 201 -13.68802 1.00000 -13.68802 1.00000
+ 202 -13.64796 1.00000 -13.64796 1.00000
+ 203 -13.64589 1.00000 -13.64589 1.00000
+ 204 -13.64371 1.00000 -13.64371 1.00000
+ 205 -13.60363 1.00000 -13.60363 1.00000
+ 206 -13.57993 1.00000 -13.57993 1.00000
+ 207 -13.55454 1.00000 -13.55454 1.00000
+ 208 -13.55127 1.00000 -13.55127 1.00000
+ 209 -13.54204 1.00000 -13.54204 1.00000
+ 210 -13.51271 1.00000 -13.51271 1.00000
+ 211 -13.49513 1.00000 -13.49513 1.00000
+ 212 -13.47520 1.00000 -13.47520 1.00000
+ 213 -13.44939 1.00000 -13.44939 1.00000
+ 214 -13.42702 1.00000 -13.42702 1.00000
+ 215 -13.41246 1.00000 -13.41246 1.00000
+ 216 -13.41216 1.00000 -13.41216 1.00000
+ 217 -13.40693 1.00000 -13.40693 1.00000
+ 218 -13.40215 1.00000 -13.40215 1.00000
+ 219 -13.39490 1.00000 -13.39490 1.00000
+ 220 -13.37999 1.00000 -13.37999 1.00000
+ 221 -13.36588 1.00000 -13.36588 1.00000
+ 222 -13.36308 1.00000 -13.36308 1.00000
+ 223 -13.35917 1.00000 -13.35917 1.00000
+ 224 -13.34237 1.00000 -13.34237 1.00000
+ 225 -13.31806 1.00000 -13.31806 1.00000
+ 226 -13.31542 1.00000 -13.31542 1.00000
+ 227 -13.30931 1.00000 -13.30931 1.00000
+ 228 -13.27273 1.00000 -13.27273 1.00000
+ 229 -13.24967 1.00000 -13.24967 1.00000
+ 230 -13.21499 1.00000 -13.21499 1.00000
+ 231 -12.95024 1.00000 -12.95024 1.00000
+ 232 -12.93737 1.00000 -12.93737 1.00000
+ 233 -12.91609 1.00000 -12.91609 1.00000
+ 234 -12.81131 1.00000 -12.81131 1.00000
+ 235 -12.79067 1.00000 -12.79067 1.00000
+ 236 -11.66762 1.00000 -11.66762 1.00000
+ 237 0.26343 1.00000 0.26343 1.00000
+ 238 0.26818 1.00000 0.26818 1.00000
+ 239 0.26851 1.00000 0.26851 1.00000
+ 240 0.40434 1.00000 0.40434 1.00000
+ 241 0.71985 1.00000 0.71985 1.00000
+ 242 0.73334 1.00000 0.73334 1.00000
+ 243 0.74497 1.00000 0.74497 1.00000
+ 244 1.19005 1.00000 1.19005 1.00000
+ 245 1.19364 1.00000 1.19364 1.00000
+ 246 1.19412 1.00000 1.19412 1.00000
+ 247 1.19910 1.00000 1.19910 1.00000
+ 248 1.23568 1.00000 1.23568 1.00000
+ 249 1.33186 1.00000 1.33186 1.00000
+ 250 1.34281 1.00000 1.34281 1.00000
+ 251 1.35205 1.00000 1.35205 1.00000
+ 252 1.38848 1.00000 1.38848 1.00000
+ 253 1.39293 1.00000 1.39293 1.00000
+ 254 1.40631 1.00000 1.40631 1.00000
+ 255 1.42214 1.00000 1.42214 1.00000
+ 256 1.43031 1.00000 1.43031 1.00000
+ 257 1.44697 1.00000 1.44697 1.00000
+ 258 1.46309 1.00000 1.46309 1.00000
+ 259 1.46751 1.00000 1.46751 1.00000
+ 260 1.52842 1.00000 1.52842 1.00000
+ 261 1.55556 1.00000 1.55556 1.00000
+ 262 1.55851 1.00000 1.55851 1.00000
+ 263 1.56470 1.00000 1.56470 1.00000
+ 264 1.62707 1.00000 1.62707 1.00000
+ 265 1.66758 1.00000 1.66758 1.00000
+ 266 1.67275 1.00000 1.67275 1.00000
+ 267 1.67657 1.00000 1.67657 1.00000
+ 268 1.68917 1.00000 1.68917 1.00000
+ 269 1.79542 1.00000 1.79542 1.00000
+ 270 1.79611 1.00000 1.79611 1.00000
+ 271 1.98066 1.00000 1.98066 1.00000
+ 272 2.05861 1.00000 2.05861 1.00000
+ 273 2.06850 1.00000 2.06850 1.00000
+ 274 2.08593 1.00000 2.08593 1.00000
+ 275 2.10188 1.00000 2.10188 1.00000
+ 276 2.12610 1.00000 2.12610 1.00000
+ 277 2.24379 1.00000 2.24379 1.00000
+ 278 2.28622 1.00000 2.28622 1.00000
+ 279 2.33380 1.00000 2.33380 1.00000
+ 280 2.36005 1.00000 2.36005 1.00000
+ 281 2.39923 1.00000 2.39923 1.00000
+ 282 2.40258 1.00000 2.40258 1.00000
+ 283 2.40998 1.00000 2.40998 1.00000
+ 284 2.41052 1.00000 2.41052 1.00000
+ 285 2.52911 1.00000 2.52911 1.00000
+ 286 2.53462 1.00000 2.53462 1.00000
+ 287 2.62131 1.00000 2.62131 1.00000
+ 288 2.62151 1.00000 2.62151 1.00000
+ 289 2.69087 1.00000 2.69087 1.00000
+ 290 2.69129 1.00000 2.69129 1.00000
+ 291 2.73698 1.00000 2.73698 1.00000
+ 292 2.75877 1.00000 2.75877 1.00000
+ 293 2.89910 1.00000 2.89910 1.00000
+ 294 2.90729 1.00000 2.90729 1.00000
+ 295 2.92753 1.00000 2.92753 1.00000
+ 296 2.96579 1.00000 2.96579 1.00000
+ 297 3.03152 1.00000 3.03152 1.00000
+ 298 3.11937 1.00000 3.11937 1.00000
+ 299 3.22242 1.00000 3.22242 1.00000
+ 300 3.26548 1.00000 3.26548 1.00000
+ 301 3.31261 1.00000 3.31261 1.00000
+ 302 3.32945 1.00000 3.32945 1.00000
+ 303 3.43297 1.00000 3.43297 1.00000
+ 304 3.44899 1.00000 3.44899 1.00000
+ 305 3.47448 1.00000 3.47448 1.00000
+ 306 3.51148 1.00000 3.51148 1.00000
+ 307 3.65185 1.00000 3.65185 1.00000
+ 308 3.84590 1.00000 3.84590 1.00000
+ 309 3.88268 1.00000 3.88268 1.00000
+ 310 3.93109 1.00000 3.93109 1.00000
+ 311 3.94787 1.00000 3.94787 1.00000
+ 312 3.96978 1.00000 3.96978 1.00000
+ 313 3.98901 1.00000 3.98901 1.00000
+ 314 3.99776 1.00000 3.99776 1.00000
+ 315 4.01764 1.00000 4.01764 1.00000
+ 316 4.02373 1.00000 4.02373 1.00000
+ 317 4.03298 1.00000 4.03298 1.00000
+ 318 4.11231 1.00000 4.11231 1.00000
+ 319 4.11391 1.00000 4.11391 1.00000
+ 320 4.12591 1.00000 4.12591 1.00000
+ 321 4.13544 1.00000 4.13544 1.00000
+ 322 4.16066 1.00000 4.16066 1.00000
+ 323 4.17084 1.00000 4.17084 1.00000
+ 324 4.17761 1.00000 4.17761 1.00000
+ 325 4.18152 1.00000 4.18152 1.00000
+ 326 4.19590 1.00000 4.19590 1.00000
+ 327 4.20956 1.00000 4.20956 1.00000
+ 328 4.22129 1.00000 4.22129 1.00000
+ 329 4.23935 1.00000 4.23935 1.00000
+ 330 4.24668 1.00000 4.24668 1.00000
+ 331 4.25589 1.00000 4.25589 1.00000
+ 332 4.28498 1.00000 4.28498 1.00000
+ 333 4.30115 1.00000 4.30115 1.00000
+ 334 4.31031 1.00000 4.31031 1.00000
+ 335 4.32420 1.00000 4.32420 1.00000
+ 336 4.33522 1.00000 4.33522 1.00000
+ 337 4.35595 1.00000 4.35595 1.00000
+ 338 4.38726 1.00000 4.38726 1.00000
+ 339 4.38982 1.00000 4.38982 1.00000
+ 340 4.39242 1.00000 4.39242 1.00000
+ 341 4.42870 1.00000 4.42870 1.00000
+ 342 4.44637 1.00000 4.44637 1.00000
+ 343 4.46120 1.00000 4.46120 1.00000
+ 344 4.50691 1.00000 4.50691 1.00000
+ 345 4.51101 1.00000 4.51101 1.00000
+ 346 4.53645 1.00000 4.53645 1.00000
+ 347 4.54784 1.00000 4.54784 1.00000
+ 348 4.58673 1.00000 4.58673 1.00000
+ 349 4.58687 1.00000 4.58687 1.00000
+ 350 4.61747 1.00000 4.61747 1.00000
+ 351 4.64891 1.00000 4.64891 1.00000
+ 352 4.66200 1.00000 4.66200 1.00000
+ 353 4.66484 1.00000 4.66484 1.00000
+ 354 4.70186 1.00000 4.70186 1.00000
+ 355 4.72226 1.00000 4.72226 1.00000
+ 356 4.74468 1.00000 4.74468 1.00000
+ 357 4.77987 1.00000 4.77987 1.00000
+ 358 4.78763 1.00000 4.78763 1.00000
+ 359 4.79425 1.00000 4.79425 1.00000
+ 360 4.79814 1.00000 4.79814 1.00000
+ 361 4.83909 1.00000 4.83909 1.00000
+ 362 4.84905 1.00000 4.84905 1.00000
+ 363 4.88079 1.00000 4.88079 1.00000
+ 364 4.88931 1.00000 4.88931 1.00000
+ 365 4.90609 1.00000 4.90609 1.00000
+ 366 4.91157 1.00000 4.91157 1.00000
+ 367 4.93902 1.00000 4.93902 1.00000
+ 368 4.97979 1.00000 4.97979 1.00000
+ 369 5.02782 1.00000 5.02782 1.00000
+ 370 5.03234 1.00000 5.03234 1.00000
+ 371 5.08884 1.00000 5.08884 1.00000
+ 372 5.11658 1.00000 5.11658 1.00000
+ 373 5.15966 1.00000 5.15966 1.00000
+ 374 5.23420 1.00000 5.23420 1.00000
+ 375 5.24062 1.00000 5.24062 1.00000
+ 376 5.25587 1.00000 5.25587 1.00000
+ 377 5.31405 1.00000 5.31405 1.00000
+ 378 5.32172 1.00000 5.32172 1.00000
+ 379 5.36589 1.00000 5.36589 1.00000
+ 380 5.36718 1.00000 5.36718 1.00000
+ 381 7.40722 0.77208 7.40722 0.77208
+ 382 7.46935 0.64539 7.46935 0.64539
+ 383 7.49591 0.58253 7.49591 0.58253
+ 384 8.79650 0.00000 8.79650 0.00000
+ 385 11.72975 0.00000 11.72975 0.00000
+ 386 11.78167 0.00000 11.78167 0.00000
+ 387 12.33696 0.00000 12.33696 0.00000
+ 388 12.43149 0.00000 12.43149 0.00000
+ 389 12.47239 0.00000 12.47239 0.00000
+ 390 12.51769 0.00000 12.51769 0.00000
+ 391 12.57142 0.00000 12.57142 0.00000
+ 392 12.58571 0.00000 12.58571 0.00000
+ 393 12.67840 0.00000 12.67840 0.00000
+ 394 12.73613 0.00000 12.73613 0.00000
+ 395 12.74938 0.00000 12.74938 0.00000
+ 396 12.87764 0.00000 12.87764 0.00000
+ 397 13.10137 0.00000 13.10137 0.00000
+ 398 13.17126 0.00000 13.17126 0.00000
+ 399 13.25593 0.00000 13.25593 0.00000
+ 400 13.37085 0.00000 13.37085 0.00000
+ 401 13.88477 0.00000 13.88477 0.00000
+ 402 13.97205 0.00000 13.97205 0.00000
+ 403 14.01233 0.00000 14.01233 0.00000
+ 404 14.03450 0.00000 14.03450 0.00000
+ 405 14.12708 0.00000 14.12708 0.00000
+ 406 14.16121 0.00000 14.16121 0.00000
+ 407 14.25600 0.00000 14.25600 0.00000
+ 408 14.53430 0.00000 14.53430 0.00000
+ 409 14.54920 0.00000 14.54920 0.00000
+ 410 14.55842 0.00000 14.55842 0.00000
+ 411 14.60255 0.00000 14.60255 0.00000
+ 412 14.70076 0.00000 14.70076 0.00000
+ 413 14.70135 0.00000 14.70135 0.00000
+ 414 14.73630 0.00000 14.73630 0.00000
+ 415 14.75769 0.00000 14.75769 0.00000
+ 416 14.98552 0.00000 14.98552 0.00000
+ 417 14.99419 0.00000 14.99419 0.00000
+ 418 15.00972 0.00000 15.00972 0.00000
+ 419 15.14648 0.00000 15.14648 0.00000
+ 420 15.23077 0.00000 15.23077 0.00000
+ 421 15.33411 0.00000 15.33411 0.00000
+ 422 15.34229 0.00000 15.34229 0.00000
+ 423 15.39914 0.00000 15.39914 0.00000
+ 424 15.49983 0.00000 15.49983 0.00000
+ 425 15.54873 0.00000 15.54873 0.00000
+ 426 15.59330 0.00000 15.59330 0.00000
+ 427 15.60119 0.00000 15.60119 0.00000
+ 428 15.67453 0.00000 15.67453 0.00000
+ 429 15.71244 0.00000 15.71244 0.00000
+ 430 15.71419 0.00000 15.71419 0.00000
+ 431 15.71578 0.00000 15.71578 0.00000
+ 432 15.77696 0.00000 15.77696 0.00000
+ 433 15.86831 0.00000 15.86831 0.00000
+ 434 15.96715 0.00000 15.96715 0.00000
+ 435 16.08311 0.00000 16.08311 0.00000
+ 436 16.22653 0.00000 16.22653 0.00000
+ 437 16.31702 0.00000 16.31702 0.00000
+ 438 16.34650 0.00000 16.34650 0.00000
+ 439 16.36290 0.00000 16.36290 0.00000
+ 440 16.38142 0.00000 16.38142 0.00000
+ 441 16.40345 0.00000 16.40345 0.00000
+ 442 16.44308 0.00000 16.44308 0.00000
+ 443 16.63081 0.00000 16.63081 0.00000
+ 444 16.65478 0.00000 16.65478 0.00000
+ 445 16.68413 0.00000 16.68413 0.00000
+ 446 16.83965 0.00000 16.83965 0.00000
+ 447 16.85854 0.00000 16.85854 0.00000
+ 448 16.86381 0.00000 16.86381 0.00000
+ 449 16.89335 0.00000 16.89335 0.00000
+ 450 17.01206 0.00000 17.01206 0.00000
+ 451 17.01588 0.00000 17.01588 0.00000
+ 452 17.05397 0.00000 17.05397 0.00000
+ 453 17.07296 0.00000 17.07296 0.00000
+ 454 17.13156 0.00000 17.13156 0.00000
+ 455 17.15855 0.00000 17.15855 0.00000
+ 456 17.19094 0.00000 17.19094 0.00000
+ 457 17.25163 0.00000 17.25163 0.00000
+ 458 17.29065 0.00000 17.29065 0.00000
+ 459 17.33226 0.00000 17.33226 0.00000
+ 460 17.40232 0.00000 17.40232 0.00000
+ 461 17.46871 0.00000 17.46871 0.00000
+ 462 17.52040 0.00000 17.52040 0.00000
+ 463 17.53620 0.00000 17.53620 0.00000
+
+Fermi level: 7.52923
+
+Gap: 1.301 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00622 0.03934 0.04235
+ 1 Mg -0.03578 -0.00605 0.01975
+ 2 Mg -0.02199 -0.04200 -0.03364
+ 3 Mg -0.00356 -0.00060 0.00197
+ 4 Mg 0.02837 0.05850 -0.00618
+ 5 Mg 0.02298 0.06222 0.00371
+ 6 Mg 0.01247 -0.02259 -0.06019
+ 7 Mg 0.08175 0.01382 -0.04513
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.00398 -0.00844 -0.00026
+ 10 Mg 0.02419 -0.05425 -0.02975
+ 11 Mg 0.01766 -0.03470 0.03117
+ 12 Mg -0.02968 -0.00502 0.01639
+ 13 Mg 0.00000 -0.00000 0.00000
+ 14 Mg 0.01680 -0.02160 0.02382
+ 15 Mg 0.02700 0.00723 0.00093
+ 16 Mg -0.00391 0.00711 0.00462
+ 17 Mg -0.05035 -0.03321 -0.02551
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.05035 0.03321 0.02551
+ 20 Mg -0.00925 -0.01450 -0.02120
+ 21 Mg 0.01456 -0.00020 -0.02388
+ 22 Mg 0.03413 -0.04794 -0.02833
+ 23 Mg 0.02578 -0.03332 0.02669
+ 24 Mg -0.02578 0.03332 -0.02669
+ 25 Mg -0.03413 0.04794 0.02833
+ 26 Mg -0.01456 0.00020 0.02388
+ 27 Mg 0.00925 0.01450 0.02120
+ 28 Mg -0.08175 -0.01382 0.04513
+ 29 Mg -0.01247 0.02259 0.06019
+ 30 Mg 0.00000 -0.00000 -0.00000
+ 31 Mg 0.00391 -0.00711 -0.00462
+ 32 Mg -0.02700 -0.00723 -0.00093
+ 33 Mg -0.01680 0.02160 -0.02382
+ 34 Mg 0.02968 0.00502 -0.01639
+ 35 Mg -0.01766 0.03470 -0.03117
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg -0.02419 0.05425 0.02975
+ 38 Mg 0.00398 0.00844 0.00026
+ 39 Mg 0.03578 0.00605 -0.01975
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.02298 -0.06222 -0.00371
+ 42 Mg -0.02837 -0.05850 0.00618
+ 43 Mg 0.00356 0.00060 -0.00197
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.02199 0.04200 0.03364
+ 46 Mg -0.00622 -0.03934 -0.04235
+ 47 O 0.00000 0.00000 0.00000
+ 48 O -0.00484 0.00022 0.05702
+ 49 O -0.02683 0.01237 0.02672
+ 50 O 0.03590 -0.00630 -0.00150
+ 51 O 0.01631 -0.03352 -0.00047
+ 52 O 0.02683 -0.01237 -0.02672
+ 53 O 0.02642 -0.02395 0.03189
+ 54 O 0.00484 -0.00022 -0.05702
+ 55 O -0.03135 0.03818 0.00150
+ 56 O -0.01927 0.02516 -0.03584
+ 57 O -0.01631 0.03352 0.00047
+ 58 O -0.03738 0.04173 -0.04518
+ 59 O -0.03590 0.00630 0.00150
+ 60 O 0.04264 -0.00548 -0.04538
+ 61 O 0.02931 -0.04309 0.04964
+ 62 O -0.01869 0.03555 -0.02297
+ 63 O -0.04267 -0.01803 -0.00451
+ 64 O -0.00724 -0.04470 0.01980
+ 65 O -0.04958 -0.00942 -0.02698
+ 66 O 0.01042 -0.04429 0.00532
+ 67 O -0.02217 0.00707 0.04031
+ 68 O -0.04161 0.06375 -0.05586
+ 69 O -0.03420 0.03582 0.02256
+ 70 O 0.05751 0.02241 -0.00990
+ 71 O 0.01760 0.01534 -0.02803
+ 72 O -0.00149 -0.02960 -0.01177
+ 73 O -0.02670 -0.04611 0.01106
+ 74 O -0.03240 -0.02238 0.00598
+ 75 O 0.02217 -0.00707 -0.04031
+ 76 O -0.01042 0.04429 -0.00532
+ 77 O 0.00724 0.04470 -0.01980
+ 78 O 0.04267 0.01803 0.00451
+ 79 O 0.01869 -0.03555 0.02297
+ 80 O 0.00005 0.03628 -0.00856
+ 81 O 0.02670 0.04611 -0.01106
+ 82 O 0.00149 0.02960 0.01177
+ 83 O -0.05751 -0.02241 0.00990
+ 84 O 0.03420 -0.03582 -0.02256
+ 85 O 0.04161 -0.06375 0.05586
+ 86 O 0.01927 -0.02516 0.03584
+ 87 O 0.03135 -0.03818 -0.00150
+ 88 O 0.03240 0.02238 -0.00598
+ 89 O -0.02642 0.02395 -0.03189
+ 90 O -0.02931 0.04309 -0.04964
+ 91 O -0.04264 0.00548 0.04538
+ 92 O -0.00005 -0.03628 0.00856
+ 93 O 0.03738 -0.04173 0.04518
+ 94 O 0.04958 0.00942 0.02698
+ 95 O -0.01760 -0.01534 0.02803
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg OOMg
+ Mg OMg MgOMg Mg
+ OMO O O OMO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOgO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.260224 0.138728 7.861954 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.560703 -2.175943 7.106601 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.167804 5.240067 7.779904 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.441053 2.904567 7.118188 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.906625 0.156643 7.796700 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.714768 0.605484 6.365302 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.580850 -2.220764 7.118373 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.030175 -1.738005 5.676301 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.056076 5.249007 7.926050 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.537386 5.648193 6.419202 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.721339 2.916942 7.051139 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.815836 3.348310 5.668930 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.496993 0.476440 6.480410 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.895678 1.088392 4.972891 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.823114 1.405774 3.548453 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.167214 -1.783589 5.690564 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.011038 -0.831070 2.848875 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.548290 5.604686 6.332107 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.043303 6.042747 4.945834 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.525802 6.542088 3.534262 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.238649 3.342445 5.661452 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.801198 4.211013 2.877986 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.963252 1.011369 5.005176 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.394148 1.510710 3.593605 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.889161 1.948772 2.207332 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.126001 -0.876653 2.863138 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.575326 -0.393894 1.421066 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.260565 6.147683 4.990986 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.541772 6.465066 3.566548 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.059543 7.077018 2.059028 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.253286 4.205148 2.870509 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.716112 4.636516 1.488299 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.974836 1.905264 2.120237 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.493527 2.304451 0.613388 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.716879 -0.438715 1.432837 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152218 6.947973 2.174137 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.530826 7.396814 0.742739 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.878504 4.648891 1.421251 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.605255 2.313390 0.759535 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.697675 7.414730 0.677485 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.308079 -0.206384 4.630667 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.309656 7.713750 3.907056 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.679583 5.091423 4.657264 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.134123 2.619838 3.918045 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.872205 -0.160293 4.632382 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.791826 0.283152 3.201285 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.870628 7.759841 3.908772 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.877436 8.140712 2.488153 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.254240 8.556396 1.137799 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.696672 4.933620 4.621394 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.088836 5.379252 3.208921 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.242132 2.462035 3.882174 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.672165 3.040729 2.508801 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.188518 3.499391 1.002479 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.725122 0.308832 3.219484 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.857117 0.717947 1.768623 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.879830 1.157113 0.354206 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.704606 8.195135 2.487108 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.893404 8.635852 1.025848 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.726366 6.401405 8.188598 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.715700 5.626074 3.019062 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.753309 5.842284 1.709843 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.967014 6.237136 0.398748 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.711572 2.961302 2.251575 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.014282 3.492019 1.095078 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.626200 1.277684 8.245367 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.312721 0.716120 1.770031 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.711084 1.152052 0.350841 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.330854 -1.082394 7.513591 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.442379 6.396344 8.185232 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.294568 6.835510 6.770816 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.712329 7.244626 5.319955 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.424313 5.799224 1.794341 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.811250 6.275774 0.294072 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.423169 4.061439 7.444360 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.529564 1.316322 8.140690 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.190760 1.711173 6.829595 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.721750 1.927383 5.520377 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.816789 -1.002939 7.401640 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.439986 -0.587254 6.051286 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.875271 6.837338 6.769408 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.354375 7.270306 5.338153 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.751068 4.054066 7.536959 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.234715 4.512729 6.030638 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.013138 1.754233 6.745097 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.651385 2.174206 5.330517 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.732845 -0.641678 6.052331 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.725879 4.592156 6.287864 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:16:51 103.765972 -3.93 +0.0000
+iter: 2 16:16:55 103.766450 -4.96 -3.61 +0.0000
+iter: 3 16:17:00 103.767636c -5.81 -3.65 -0.0000
+iter: 4 16:17:04 103.767841c -6.26 -3.82 -0.0000
+iter: 5 16:17:08 103.767887c -5.94 -3.99 -0.0000
+iter: 6 16:17:13 103.767942c -7.28 -4.34c -0.0000
+iter: 7 16:17:18 103.767886c -7.19 -4.47c -0.0000
+iter: 8 16:17:22 103.767861c -7.71c -4.71c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.128065
+Potential: +1888.008753
+External: +0.000000
+XC: -529.856228
+Entropy (-ST): -0.371654
+Local: +9.929228
+SIC: +0.000000
+--------------------------
+Free energy: +103.582034
+Extrapolated: +103.767861
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.24901 1.00000 -67.24901 1.00000
+ 1 -67.24824 1.00000 -67.24824 1.00000
+ 2 -67.21379 1.00000 -67.21379 1.00000
+ 3 -67.21320 1.00000 -67.21320 1.00000
+ 4 -67.08568 1.00000 -67.08568 1.00000
+ 5 -67.08474 1.00000 -67.08474 1.00000
+ 6 -67.08431 1.00000 -67.08431 1.00000
+ 7 -67.08428 1.00000 -67.08428 1.00000
+ 8 -67.08376 1.00000 -67.08376 1.00000
+ 9 -67.08362 1.00000 -67.08362 1.00000
+ 10 -67.08351 1.00000 -67.08351 1.00000
+ 11 -67.08302 1.00000 -67.08302 1.00000
+ 12 -67.06783 1.00000 -67.06783 1.00000
+ 13 -67.06662 1.00000 -67.06662 1.00000
+ 14 -67.06650 1.00000 -67.06650 1.00000
+ 15 -67.06638 1.00000 -67.06638 1.00000
+ 16 -67.05543 1.00000 -67.05543 1.00000
+ 17 -67.05540 1.00000 -67.05540 1.00000
+ 18 -67.05515 1.00000 -67.05515 1.00000
+ 19 -67.05456 1.00000 -67.05456 1.00000
+ 20 -67.01787 1.00000 -67.01787 1.00000
+ 21 -67.01648 1.00000 -67.01648 1.00000
+ 22 -67.01518 1.00000 -67.01518 1.00000
+ 23 -67.01508 1.00000 -67.01508 1.00000
+ 24 -67.00801 1.00000 -67.00801 1.00000
+ 25 -67.00746 1.00000 -67.00746 1.00000
+ 26 -66.99814 1.00000 -66.99814 1.00000
+ 27 -66.99807 1.00000 -66.99807 1.00000
+ 28 -66.99363 1.00000 -66.99363 1.00000
+ 29 -66.99344 1.00000 -66.99344 1.00000
+ 30 -66.99198 1.00000 -66.99198 1.00000
+ 31 -66.99179 1.00000 -66.99179 1.00000
+ 32 -66.94271 1.00000 -66.94271 1.00000
+ 33 -66.88799 1.00000 -66.88799 1.00000
+ 34 -66.88738 1.00000 -66.88738 1.00000
+ 35 -66.87940 1.00000 -66.87940 1.00000
+ 36 -66.81306 1.00000 -66.81306 1.00000
+ 37 -66.81234 1.00000 -66.81234 1.00000
+ 38 -66.76325 1.00000 -66.76325 1.00000
+ 39 -66.76259 1.00000 -66.76259 1.00000
+ 40 -66.73994 1.00000 -66.73994 1.00000
+ 41 -66.71071 1.00000 -66.71071 1.00000
+ 42 -66.71058 1.00000 -66.71058 1.00000
+ 43 -66.71044 1.00000 -66.71044 1.00000
+ 44 -66.70972 1.00000 -66.70972 1.00000
+ 45 -66.59776 1.00000 -66.59776 1.00000
+ 46 -66.59769 1.00000 -66.59769 1.00000
+ 47 -34.00612 1.00000 -34.00612 1.00000
+ 48 -33.99779 1.00000 -33.99779 1.00000
+ 49 -33.98967 1.00000 -33.98967 1.00000
+ 50 -33.98373 1.00000 -33.98373 1.00000
+ 51 -33.98269 1.00000 -33.98269 1.00000
+ 52 -33.97490 1.00000 -33.97490 1.00000
+ 53 -33.96119 1.00000 -33.96119 1.00000
+ 54 -33.96118 1.00000 -33.96118 1.00000
+ 55 -33.94905 1.00000 -33.94905 1.00000
+ 56 -33.94315 1.00000 -33.94315 1.00000
+ 57 -33.93627 1.00000 -33.93627 1.00000
+ 58 -33.93525 1.00000 -33.93525 1.00000
+ 59 -33.84939 1.00000 -33.84939 1.00000
+ 60 -33.84642 1.00000 -33.84642 1.00000
+ 61 -33.84238 1.00000 -33.84238 1.00000
+ 62 -33.84042 1.00000 -33.84042 1.00000
+ 63 -33.83990 1.00000 -33.83990 1.00000
+ 64 -33.83863 1.00000 -33.83863 1.00000
+ 65 -33.83498 1.00000 -33.83498 1.00000
+ 66 -33.83383 1.00000 -33.83383 1.00000
+ 67 -33.83214 1.00000 -33.83214 1.00000
+ 68 -33.83015 1.00000 -33.83015 1.00000
+ 69 -33.82526 1.00000 -33.82526 1.00000
+ 70 -33.82488 1.00000 -33.82488 1.00000
+ 71 -33.82373 1.00000 -33.82373 1.00000
+ 72 -33.82277 1.00000 -33.82277 1.00000
+ 73 -33.82274 1.00000 -33.82274 1.00000
+ 74 -33.82250 1.00000 -33.82250 1.00000
+ 75 -33.81947 1.00000 -33.81947 1.00000
+ 76 -33.81845 1.00000 -33.81845 1.00000
+ 77 -33.81789 1.00000 -33.81789 1.00000
+ 78 -33.81702 1.00000 -33.81702 1.00000
+ 79 -33.81550 1.00000 -33.81550 1.00000
+ 80 -33.81506 1.00000 -33.81506 1.00000
+ 81 -33.80848 1.00000 -33.80848 1.00000
+ 82 -33.80668 1.00000 -33.80668 1.00000
+ 83 -33.80504 1.00000 -33.80504 1.00000
+ 84 -33.80411 1.00000 -33.80411 1.00000
+ 85 -33.80367 1.00000 -33.80367 1.00000
+ 86 -33.80340 1.00000 -33.80340 1.00000
+ 87 -33.80161 1.00000 -33.80161 1.00000
+ 88 -33.80110 1.00000 -33.80110 1.00000
+ 89 -33.80030 1.00000 -33.80030 1.00000
+ 90 -33.79962 1.00000 -33.79962 1.00000
+ 91 -33.79844 1.00000 -33.79844 1.00000
+ 92 -33.79686 1.00000 -33.79686 1.00000
+ 93 -33.79633 1.00000 -33.79633 1.00000
+ 94 -33.79488 1.00000 -33.79488 1.00000
+ 95 -33.79411 1.00000 -33.79411 1.00000
+ 96 -33.79083 1.00000 -33.79083 1.00000
+ 97 -33.79059 1.00000 -33.79059 1.00000
+ 98 -33.78918 1.00000 -33.78918 1.00000
+ 99 -33.78601 1.00000 -33.78601 1.00000
+ 100 -33.78540 1.00000 -33.78540 1.00000
+ 101 -33.78499 1.00000 -33.78499 1.00000
+ 102 -33.78477 1.00000 -33.78477 1.00000
+ 103 -33.78252 1.00000 -33.78252 1.00000
+ 104 -33.77817 1.00000 -33.77817 1.00000
+ 105 -33.77816 1.00000 -33.77816 1.00000
+ 106 -33.77720 1.00000 -33.77720 1.00000
+ 107 -33.77684 1.00000 -33.77684 1.00000
+ 108 -33.77602 1.00000 -33.77602 1.00000
+ 109 -33.77106 1.00000 -33.77106 1.00000
+ 110 -33.77105 1.00000 -33.77105 1.00000
+ 111 -33.76965 1.00000 -33.76965 1.00000
+ 112 -33.76764 1.00000 -33.76764 1.00000
+ 113 -33.75947 1.00000 -33.75947 1.00000
+ 114 -33.75887 1.00000 -33.75887 1.00000
+ 115 -33.75464 1.00000 -33.75464 1.00000
+ 116 -33.75370 1.00000 -33.75370 1.00000
+ 117 -33.74922 1.00000 -33.74922 1.00000
+ 118 -33.74877 1.00000 -33.74877 1.00000
+ 119 -33.74781 1.00000 -33.74781 1.00000
+ 120 -33.74563 1.00000 -33.74563 1.00000
+ 121 -33.74326 1.00000 -33.74326 1.00000
+ 122 -33.73862 1.00000 -33.73862 1.00000
+ 123 -33.73642 1.00000 -33.73642 1.00000
+ 124 -33.73161 1.00000 -33.73161 1.00000
+ 125 -33.73161 1.00000 -33.73161 1.00000
+ 126 -33.73055 1.00000 -33.73055 1.00000
+ 127 -33.72958 1.00000 -33.72958 1.00000
+ 128 -33.72934 1.00000 -33.72934 1.00000
+ 129 -33.72908 1.00000 -33.72908 1.00000
+ 130 -33.72798 1.00000 -33.72798 1.00000
+ 131 -33.72257 1.00000 -33.72257 1.00000
+ 132 -33.71969 1.00000 -33.71969 1.00000
+ 133 -33.71712 1.00000 -33.71712 1.00000
+ 134 -33.71653 1.00000 -33.71653 1.00000
+ 135 -33.71605 1.00000 -33.71605 1.00000
+ 136 -33.71025 1.00000 -33.71025 1.00000
+ 137 -33.70346 1.00000 -33.70346 1.00000
+ 138 -33.70325 1.00000 -33.70325 1.00000
+ 139 -33.70287 1.00000 -33.70287 1.00000
+ 140 -33.70165 1.00000 -33.70165 1.00000
+ 141 -33.69260 1.00000 -33.69260 1.00000
+ 142 -33.68825 1.00000 -33.68825 1.00000
+ 143 -33.67744 1.00000 -33.67744 1.00000
+ 144 -33.67232 1.00000 -33.67232 1.00000
+ 145 -33.67079 1.00000 -33.67079 1.00000
+ 146 -33.63050 1.00000 -33.63050 1.00000
+ 147 -33.62857 1.00000 -33.62857 1.00000
+ 148 -33.62251 1.00000 -33.62251 1.00000
+ 149 -33.62106 1.00000 -33.62106 1.00000
+ 150 -33.62016 1.00000 -33.62016 1.00000
+ 151 -33.61914 1.00000 -33.61914 1.00000
+ 152 -33.61758 1.00000 -33.61758 1.00000
+ 153 -33.61032 1.00000 -33.61032 1.00000
+ 154 -33.60951 1.00000 -33.60951 1.00000
+ 155 -33.55053 1.00000 -33.55053 1.00000
+ 156 -33.54895 1.00000 -33.54895 1.00000
+ 157 -33.54449 1.00000 -33.54449 1.00000
+ 158 -33.54220 1.00000 -33.54220 1.00000
+ 159 -33.53924 1.00000 -33.53924 1.00000
+ 160 -33.53889 1.00000 -33.53889 1.00000
+ 161 -33.50098 1.00000 -33.50098 1.00000
+ 162 -33.50067 1.00000 -33.50067 1.00000
+ 163 -33.49876 1.00000 -33.49876 1.00000
+ 164 -33.49687 1.00000 -33.49687 1.00000
+ 165 -33.49402 1.00000 -33.49402 1.00000
+ 166 -33.49373 1.00000 -33.49373 1.00000
+ 167 -33.47788 1.00000 -33.47788 1.00000
+ 168 -33.47468 1.00000 -33.47468 1.00000
+ 169 -33.47291 1.00000 -33.47291 1.00000
+ 170 -33.45769 1.00000 -33.45769 1.00000
+ 171 -33.45733 1.00000 -33.45733 1.00000
+ 172 -33.45676 1.00000 -33.45676 1.00000
+ 173 -33.45672 1.00000 -33.45672 1.00000
+ 174 -33.45173 1.00000 -33.45173 1.00000
+ 175 -33.45020 1.00000 -33.45020 1.00000
+ 176 -33.44947 1.00000 -33.44947 1.00000
+ 177 -33.44889 1.00000 -33.44889 1.00000
+ 178 -33.42806 1.00000 -33.42806 1.00000
+ 179 -33.42722 1.00000 -33.42722 1.00000
+ 180 -33.42721 1.00000 -33.42721 1.00000
+ 181 -33.42666 1.00000 -33.42666 1.00000
+ 182 -33.35186 1.00000 -33.35186 1.00000
+ 183 -33.35177 1.00000 -33.35177 1.00000
+ 184 -33.33922 1.00000 -33.33922 1.00000
+ 185 -33.33681 1.00000 -33.33681 1.00000
+ 186 -33.30851 1.00000 -33.30851 1.00000
+ 187 -33.30830 1.00000 -33.30830 1.00000
+ 188 -14.54484 1.00000 -14.54484 1.00000
+ 189 -14.06171 1.00000 -14.06171 1.00000
+ 190 -14.05598 1.00000 -14.05598 1.00000
+ 191 -14.03611 1.00000 -14.03611 1.00000
+ 192 -14.01714 1.00000 -14.01714 1.00000
+ 193 -13.97775 1.00000 -13.97775 1.00000
+ 194 -13.95965 1.00000 -13.95965 1.00000
+ 195 -13.93551 1.00000 -13.93551 1.00000
+ 196 -13.89920 1.00000 -13.89920 1.00000
+ 197 -13.86363 1.00000 -13.86363 1.00000
+ 198 -13.81899 1.00000 -13.81899 1.00000
+ 199 -13.80303 1.00000 -13.80303 1.00000
+ 200 -13.75317 1.00000 -13.75317 1.00000
+ 201 -13.68626 1.00000 -13.68626 1.00000
+ 202 -13.64839 1.00000 -13.64839 1.00000
+ 203 -13.64718 1.00000 -13.64718 1.00000
+ 204 -13.64476 1.00000 -13.64476 1.00000
+ 205 -13.59910 1.00000 -13.59910 1.00000
+ 206 -13.57346 1.00000 -13.57346 1.00000
+ 207 -13.54848 1.00000 -13.54848 1.00000
+ 208 -13.54752 1.00000 -13.54752 1.00000
+ 209 -13.53996 1.00000 -13.53996 1.00000
+ 210 -13.50974 1.00000 -13.50974 1.00000
+ 211 -13.48820 1.00000 -13.48820 1.00000
+ 212 -13.47692 1.00000 -13.47692 1.00000
+ 213 -13.45298 1.00000 -13.45298 1.00000
+ 214 -13.42562 1.00000 -13.42562 1.00000
+ 215 -13.41711 1.00000 -13.41711 1.00000
+ 216 -13.40559 1.00000 -13.40559 1.00000
+ 217 -13.40434 1.00000 -13.40434 1.00000
+ 218 -13.40094 1.00000 -13.40094 1.00000
+ 219 -13.39938 1.00000 -13.39938 1.00000
+ 220 -13.38941 1.00000 -13.38941 1.00000
+ 221 -13.37307 1.00000 -13.37307 1.00000
+ 222 -13.36126 1.00000 -13.36126 1.00000
+ 223 -13.35740 1.00000 -13.35740 1.00000
+ 224 -13.33847 1.00000 -13.33847 1.00000
+ 225 -13.32926 1.00000 -13.32926 1.00000
+ 226 -13.31800 1.00000 -13.31800 1.00000
+ 227 -13.31782 1.00000 -13.31782 1.00000
+ 228 -13.28588 1.00000 -13.28588 1.00000
+ 229 -13.26230 1.00000 -13.26230 1.00000
+ 230 -13.21494 1.00000 -13.21494 1.00000
+ 231 -12.95169 1.00000 -12.95169 1.00000
+ 232 -12.93975 1.00000 -12.93975 1.00000
+ 233 -12.91718 1.00000 -12.91718 1.00000
+ 234 -12.80303 1.00000 -12.80303 1.00000
+ 235 -12.78097 1.00000 -12.78097 1.00000
+ 236 -11.66646 1.00000 -11.66646 1.00000
+ 237 0.26500 1.00000 0.26500 1.00000
+ 238 0.27038 1.00000 0.27038 1.00000
+ 239 0.27076 1.00000 0.27076 1.00000
+ 240 0.40509 1.00000 0.40509 1.00000
+ 241 0.72492 1.00000 0.72492 1.00000
+ 242 0.73562 1.00000 0.73562 1.00000
+ 243 0.74960 1.00000 0.74960 1.00000
+ 244 1.18570 1.00000 1.18570 1.00000
+ 245 1.18941 1.00000 1.18941 1.00000
+ 246 1.19109 1.00000 1.19109 1.00000
+ 247 1.19636 1.00000 1.19636 1.00000
+ 248 1.23022 1.00000 1.23022 1.00000
+ 249 1.32571 1.00000 1.32571 1.00000
+ 250 1.34288 1.00000 1.34288 1.00000
+ 251 1.35545 1.00000 1.35545 1.00000
+ 252 1.39218 1.00000 1.39218 1.00000
+ 253 1.39379 1.00000 1.39379 1.00000
+ 254 1.40494 1.00000 1.40494 1.00000
+ 255 1.42214 1.00000 1.42214 1.00000
+ 256 1.43655 1.00000 1.43655 1.00000
+ 257 1.44618 1.00000 1.44618 1.00000
+ 258 1.46216 1.00000 1.46216 1.00000
+ 259 1.46801 1.00000 1.46801 1.00000
+ 260 1.53226 1.00000 1.53226 1.00000
+ 261 1.55839 1.00000 1.55839 1.00000
+ 262 1.56416 1.00000 1.56416 1.00000
+ 263 1.56631 1.00000 1.56631 1.00000
+ 264 1.63041 1.00000 1.63041 1.00000
+ 265 1.67040 1.00000 1.67040 1.00000
+ 266 1.67309 1.00000 1.67309 1.00000
+ 267 1.68028 1.00000 1.68028 1.00000
+ 268 1.69138 1.00000 1.69138 1.00000
+ 269 1.79177 1.00000 1.79177 1.00000
+ 270 1.79382 1.00000 1.79382 1.00000
+ 271 1.97668 1.00000 1.97668 1.00000
+ 272 2.05695 1.00000 2.05695 1.00000
+ 273 2.07038 1.00000 2.07038 1.00000
+ 274 2.09094 1.00000 2.09094 1.00000
+ 275 2.10393 1.00000 2.10393 1.00000
+ 276 2.12892 1.00000 2.12892 1.00000
+ 277 2.24376 1.00000 2.24376 1.00000
+ 278 2.28574 1.00000 2.28574 1.00000
+ 279 2.32916 1.00000 2.32916 1.00000
+ 280 2.35622 1.00000 2.35622 1.00000
+ 281 2.39626 1.00000 2.39626 1.00000
+ 282 2.40014 1.00000 2.40014 1.00000
+ 283 2.40804 1.00000 2.40804 1.00000
+ 284 2.40983 1.00000 2.40983 1.00000
+ 285 2.52540 1.00000 2.52540 1.00000
+ 286 2.53718 1.00000 2.53718 1.00000
+ 287 2.61956 1.00000 2.61956 1.00000
+ 288 2.62070 1.00000 2.62070 1.00000
+ 289 2.68941 1.00000 2.68941 1.00000
+ 290 2.68995 1.00000 2.68995 1.00000
+ 291 2.73626 1.00000 2.73626 1.00000
+ 292 2.75622 1.00000 2.75622 1.00000
+ 293 2.89938 1.00000 2.89938 1.00000
+ 294 2.90838 1.00000 2.90838 1.00000
+ 295 2.92741 1.00000 2.92741 1.00000
+ 296 2.96571 1.00000 2.96571 1.00000
+ 297 3.03108 1.00000 3.03108 1.00000
+ 298 3.11869 1.00000 3.11869 1.00000
+ 299 3.22125 1.00000 3.22125 1.00000
+ 300 3.26643 1.00000 3.26643 1.00000
+ 301 3.31258 1.00000 3.31258 1.00000
+ 302 3.32985 1.00000 3.32985 1.00000
+ 303 3.43512 1.00000 3.43512 1.00000
+ 304 3.44776 1.00000 3.44776 1.00000
+ 305 3.47468 1.00000 3.47468 1.00000
+ 306 3.51225 1.00000 3.51225 1.00000
+ 307 3.65077 1.00000 3.65077 1.00000
+ 308 3.84462 1.00000 3.84462 1.00000
+ 309 3.88155 1.00000 3.88155 1.00000
+ 310 3.93446 1.00000 3.93446 1.00000
+ 311 3.95086 1.00000 3.95086 1.00000
+ 312 3.97135 1.00000 3.97135 1.00000
+ 313 3.98940 1.00000 3.98940 1.00000
+ 314 4.00144 1.00000 4.00144 1.00000
+ 315 4.01865 1.00000 4.01865 1.00000
+ 316 4.02837 1.00000 4.02837 1.00000
+ 317 4.03142 1.00000 4.03142 1.00000
+ 318 4.11057 1.00000 4.11057 1.00000
+ 319 4.11285 1.00000 4.11285 1.00000
+ 320 4.12877 1.00000 4.12877 1.00000
+ 321 4.13640 1.00000 4.13640 1.00000
+ 322 4.16563 1.00000 4.16563 1.00000
+ 323 4.16961 1.00000 4.16961 1.00000
+ 324 4.17833 1.00000 4.17833 1.00000
+ 325 4.18054 1.00000 4.18054 1.00000
+ 326 4.19270 1.00000 4.19270 1.00000
+ 327 4.20282 1.00000 4.20282 1.00000
+ 328 4.22666 1.00000 4.22666 1.00000
+ 329 4.24089 1.00000 4.24089 1.00000
+ 330 4.24611 1.00000 4.24611 1.00000
+ 331 4.25393 1.00000 4.25393 1.00000
+ 332 4.28539 1.00000 4.28539 1.00000
+ 333 4.29975 1.00000 4.29975 1.00000
+ 334 4.31310 1.00000 4.31310 1.00000
+ 335 4.32240 1.00000 4.32240 1.00000
+ 336 4.34089 1.00000 4.34089 1.00000
+ 337 4.35268 1.00000 4.35268 1.00000
+ 338 4.38736 1.00000 4.38736 1.00000
+ 339 4.39258 1.00000 4.39258 1.00000
+ 340 4.39314 1.00000 4.39314 1.00000
+ 341 4.42376 1.00000 4.42376 1.00000
+ 342 4.45668 1.00000 4.45668 1.00000
+ 343 4.46253 1.00000 4.46253 1.00000
+ 344 4.50862 1.00000 4.50862 1.00000
+ 345 4.50959 1.00000 4.50959 1.00000
+ 346 4.52744 1.00000 4.52744 1.00000
+ 347 4.54628 1.00000 4.54628 1.00000
+ 348 4.58036 1.00000 4.58036 1.00000
+ 349 4.58716 1.00000 4.58716 1.00000
+ 350 4.61682 1.00000 4.61682 1.00000
+ 351 4.64586 1.00000 4.64586 1.00000
+ 352 4.65977 1.00000 4.65977 1.00000
+ 353 4.66371 1.00000 4.66371 1.00000
+ 354 4.70047 1.00000 4.70047 1.00000
+ 355 4.72415 1.00000 4.72415 1.00000
+ 356 4.74467 1.00000 4.74467 1.00000
+ 357 4.78094 1.00000 4.78094 1.00000
+ 358 4.79374 1.00000 4.79374 1.00000
+ 359 4.79384 1.00000 4.79384 1.00000
+ 360 4.79646 1.00000 4.79646 1.00000
+ 361 4.83581 1.00000 4.83581 1.00000
+ 362 4.84804 1.00000 4.84804 1.00000
+ 363 4.87897 1.00000 4.87897 1.00000
+ 364 4.88599 1.00000 4.88599 1.00000
+ 365 4.90795 1.00000 4.90795 1.00000
+ 366 4.91243 1.00000 4.91243 1.00000
+ 367 4.93801 1.00000 4.93801 1.00000
+ 368 4.97824 1.00000 4.97824 1.00000
+ 369 5.02735 1.00000 5.02735 1.00000
+ 370 5.03233 1.00000 5.03233 1.00000
+ 371 5.09734 1.00000 5.09734 1.00000
+ 372 5.12284 1.00000 5.12284 1.00000
+ 373 5.16065 1.00000 5.16065 1.00000
+ 374 5.22952 1.00000 5.22952 1.00000
+ 375 5.23861 1.00000 5.23861 1.00000
+ 376 5.25724 1.00000 5.25724 1.00000
+ 377 5.31032 1.00000 5.31032 1.00000
+ 378 5.31494 1.00000 5.31494 1.00000
+ 379 5.36411 1.00000 5.36411 1.00000
+ 380 5.37021 1.00000 5.37021 1.00000
+ 381 7.40247 0.78188 7.40247 0.78188
+ 382 7.47163 0.64223 7.47163 0.64223
+ 383 7.49954 0.57589 7.49954 0.57589
+ 384 8.79674 0.00000 8.79674 0.00000
+ 385 11.73283 0.00000 11.73283 0.00000
+ 386 11.77949 0.00000 11.77949 0.00000
+ 387 12.33845 0.00000 12.33845 0.00000
+ 388 12.43079 0.00000 12.43079 0.00000
+ 389 12.47131 0.00000 12.47131 0.00000
+ 390 12.51760 0.00000 12.51760 0.00000
+ 391 12.57406 0.00000 12.57406 0.00000
+ 392 12.58073 0.00000 12.58073 0.00000
+ 393 12.67926 0.00000 12.67926 0.00000
+ 394 12.73597 0.00000 12.73597 0.00000
+ 395 12.75249 0.00000 12.75249 0.00000
+ 396 12.88506 0.00000 12.88506 0.00000
+ 397 13.09987 0.00000 13.09987 0.00000
+ 398 13.16855 0.00000 13.16855 0.00000
+ 399 13.25618 0.00000 13.25618 0.00000
+ 400 13.37127 0.00000 13.37127 0.00000
+ 401 13.89467 0.00000 13.89467 0.00000
+ 402 13.96288 0.00000 13.96288 0.00000
+ 403 14.01036 0.00000 14.01036 0.00000
+ 404 14.04163 0.00000 14.04163 0.00000
+ 405 14.13306 0.00000 14.13306 0.00000
+ 406 14.16184 0.00000 14.16184 0.00000
+ 407 14.25534 0.00000 14.25534 0.00000
+ 408 14.53693 0.00000 14.53693 0.00000
+ 409 14.55089 0.00000 14.55089 0.00000
+ 410 14.55575 0.00000 14.55575 0.00000
+ 411 14.59327 0.00000 14.59327 0.00000
+ 412 14.69558 0.00000 14.69558 0.00000
+ 413 14.69691 0.00000 14.69691 0.00000
+ 414 14.73483 0.00000 14.73483 0.00000
+ 415 14.76110 0.00000 14.76110 0.00000
+ 416 14.98511 0.00000 14.98511 0.00000
+ 417 14.99586 0.00000 14.99586 0.00000
+ 418 15.00600 0.00000 15.00600 0.00000
+ 419 15.14880 0.00000 15.14880 0.00000
+ 420 15.23836 0.00000 15.23836 0.00000
+ 421 15.33642 0.00000 15.33642 0.00000
+ 422 15.34143 0.00000 15.34143 0.00000
+ 423 15.40828 0.00000 15.40828 0.00000
+ 424 15.50604 0.00000 15.50604 0.00000
+ 425 15.55235 0.00000 15.55235 0.00000
+ 426 15.59317 0.00000 15.59317 0.00000
+ 427 15.60380 0.00000 15.60380 0.00000
+ 428 15.67785 0.00000 15.67785 0.00000
+ 429 15.71180 0.00000 15.71180 0.00000
+ 430 15.71221 0.00000 15.71221 0.00000
+ 431 15.71866 0.00000 15.71866 0.00000
+ 432 15.76706 0.00000 15.76706 0.00000
+ 433 15.86118 0.00000 15.86118 0.00000
+ 434 15.96979 0.00000 15.96979 0.00000
+ 435 16.08507 0.00000 16.08507 0.00000
+ 436 16.22632 0.00000 16.22632 0.00000
+ 437 16.31544 0.00000 16.31544 0.00000
+ 438 16.34974 0.00000 16.34974 0.00000
+ 439 16.35817 0.00000 16.35817 0.00000
+ 440 16.38494 0.00000 16.38494 0.00000
+ 441 16.40831 0.00000 16.40831 0.00000
+ 442 16.44443 0.00000 16.44443 0.00000
+ 443 16.63269 0.00000 16.63269 0.00000
+ 444 16.65707 0.00000 16.65707 0.00000
+ 445 16.67937 0.00000 16.67937 0.00000
+ 446 16.83756 0.00000 16.83756 0.00000
+ 447 16.85981 0.00000 16.85981 0.00000
+ 448 16.87143 0.00000 16.87143 0.00000
+ 449 16.89979 0.00000 16.89979 0.00000
+ 450 17.00916 0.00000 17.00916 0.00000
+ 451 17.01679 0.00000 17.01679 0.00000
+ 452 17.05496 0.00000 17.05496 0.00000
+ 453 17.07353 0.00000 17.07353 0.00000
+ 454 17.13918 0.00000 17.13918 0.00000
+ 455 17.16072 0.00000 17.16072 0.00000
+ 456 17.18645 0.00000 17.18645 0.00000
+ 457 17.24905 0.00000 17.24905 0.00000
+ 458 17.28589 0.00000 17.28589 0.00000
+ 459 17.33582 0.00000 17.33582 0.00000
+ 460 17.39884 0.00000 17.39884 0.00000
+ 461 17.46968 0.00000 17.46968 0.00000
+ 462 17.51712 0.00000 17.51712 0.00000
+ 463 17.52274 0.00000 17.52274 0.00000
+
+Fermi level: 7.53014
+
+Gap: 1.297 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01526 0.00400 0.02689
+ 1 Mg -0.03434 -0.00580 0.01896
+ 2 Mg -0.01362 -0.00372 -0.02780
+ 3 Mg -0.00274 -0.00046 0.00151
+ 4 Mg 0.02004 0.01418 0.00106
+ 5 Mg 0.02732 0.00780 -0.00381
+ 6 Mg 0.00089 -0.02785 -0.03594
+ 7 Mg 0.04112 0.00695 -0.02270
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg 0.01204 0.02138 -0.01982
+ 10 Mg 0.01879 -0.00000 -0.02164
+ 11 Mg 0.01567 -0.02417 0.01556
+ 12 Mg -0.01303 -0.00220 0.00719
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.00016 -0.00713 -0.00248
+ 15 Mg 0.02171 0.00433 -0.00872
+ 16 Mg 0.02785 -0.01464 -0.00220
+ 17 Mg -0.02315 -0.03192 -0.02267
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.02315 0.03192 0.02267
+ 20 Mg -0.00378 -0.00446 -0.00822
+ 21 Mg 0.01918 0.00258 -0.01385
+ 22 Mg 0.01273 -0.00864 -0.01915
+ 23 Mg 0.01118 -0.02493 0.01804
+ 24 Mg -0.01118 0.02493 -0.01804
+ 25 Mg -0.01273 0.00864 0.01915
+ 26 Mg -0.01918 -0.00258 0.01385
+ 27 Mg 0.00378 0.00446 0.00822
+ 28 Mg -0.04112 -0.00695 0.02270
+ 29 Mg -0.00089 0.02785 0.03594
+ 30 Mg 0.00000 0.00000 -0.00000
+ 31 Mg -0.02785 0.01464 0.00220
+ 32 Mg -0.02171 -0.00433 0.00872
+ 33 Mg 0.00016 0.00713 0.00248
+ 34 Mg 0.01303 0.00220 -0.00719
+ 35 Mg -0.01567 0.02417 -0.01556
+ 36 Mg -0.00000 0.00000 0.00000
+ 37 Mg -0.01879 0.00000 0.02164
+ 38 Mg -0.01204 -0.02138 0.01982
+ 39 Mg 0.03434 0.00580 -0.01896
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.02732 -0.00780 0.00381
+ 42 Mg -0.02004 -0.01418 -0.00106
+ 43 Mg 0.00274 0.00046 -0.00151
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.01362 0.00372 0.02780
+ 46 Mg -0.01526 -0.00400 -0.02689
+ 47 O 0.00000 0.00000 0.00000
+ 48 O 0.00327 0.01342 0.04904
+ 49 O -0.03211 0.01170 0.00077
+ 50 O 0.04727 0.00177 0.00203
+ 51 O 0.02983 -0.01927 0.00242
+ 52 O 0.03211 -0.01170 -0.00077
+ 53 O 0.00350 -0.02737 0.02089
+ 54 O -0.00327 -0.01342 -0.04904
+ 55 O -0.02417 0.01338 -0.00126
+ 56 O -0.02249 0.02416 -0.01040
+ 57 O -0.02983 0.01927 -0.00242
+ 58 O -0.02826 0.01223 -0.05594
+ 59 O -0.04727 -0.00177 -0.00203
+ 60 O 0.03366 0.02630 -0.04221
+ 61 O 0.03529 -0.01104 0.05205
+ 62 O -0.01509 0.03790 -0.01574
+ 63 O -0.02660 -0.00882 -0.01305
+ 64 O -0.00765 -0.01876 0.01883
+ 65 O -0.03557 -0.01888 -0.03121
+ 66 O 0.00373 -0.04172 -0.00602
+ 67 O -0.00473 0.00352 0.03034
+ 68 O -0.04353 0.05902 -0.06078
+ 69 O -0.03992 0.00608 0.01223
+ 70 O 0.05845 -0.01073 -0.00864
+ 71 O 0.02241 0.01000 -0.04049
+ 72 O -0.00705 -0.01374 -0.01697
+ 73 O -0.02855 -0.01765 0.02556
+ 74 O -0.01372 -0.01945 0.02453
+ 75 O 0.00473 -0.00352 -0.03034
+ 76 O -0.00373 0.04172 0.00602
+ 77 O 0.00765 0.01876 -0.01883
+ 78 O 0.02660 0.00882 0.01305
+ 79 O 0.01509 -0.03790 0.01574
+ 80 O 0.00803 0.02567 -0.02332
+ 81 O 0.02855 0.01765 -0.02556
+ 82 O 0.00705 0.01374 0.01697
+ 83 O -0.05845 0.01073 0.00864
+ 84 O 0.03992 -0.00608 -0.01223
+ 85 O 0.04353 -0.05902 0.06078
+ 86 O 0.02249 -0.02416 0.01040
+ 87 O 0.02417 -0.01338 0.00126
+ 88 O 0.01372 0.01945 -0.02453
+ 89 O -0.00350 0.02737 -0.02089
+ 90 O -0.03529 0.01104 -0.05205
+ 91 O -0.03366 -0.02630 0.04221
+ 92 O -0.00803 -0.02567 0.02332
+ 93 O 0.02826 -0.01223 0.05594
+ 94 O 0.03557 0.01888 0.03121
+ 95 O -0.02241 -0.01000 0.04049
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg OOMg
+ Mg OMg MgOMg Mg
+ OMO O O OMO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOgO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.260066 0.139600 7.863045 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.561271 -2.176039 7.106915 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.168407 5.239120 7.779059 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.441202 2.904542 7.118270 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.907585 0.157970 7.796698 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.714032 0.606938 6.365575 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.581510 -2.221293 7.116847 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.032997 -1.737528 5.674743 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.056544 5.248893 7.926579 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.536875 5.646950 6.418240 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.722079 2.915649 7.052067 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.816737 3.348157 5.669428 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.498003 0.475096 6.481829 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.896763 1.088906 4.972972 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.823815 1.405690 3.548569 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.165755 -1.784476 5.690208 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.009579 -0.830183 2.849231 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.547955 5.603912 6.331262 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.043908 6.042519 4.944819 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.524984 6.541062 3.533282 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.239375 3.341150 5.662388 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.801924 4.212308 2.877051 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.962434 1.012396 5.006156 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.393543 1.510939 3.594619 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.889496 1.949545 2.208177 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.123179 -0.877130 2.864695 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.574666 -0.393366 1.422592 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.261266 6.147767 4.990869 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.540687 6.464552 3.566466 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.060553 7.078361 2.057610 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.254188 4.205300 2.870011 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.715372 4.637808 1.487372 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.974326 1.906508 2.121198 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.493995 2.304564 0.612859 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.717447 -0.438619 1.432524 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.151482 6.946520 2.173863 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.529866 7.395487 0.742740 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.878652 4.648916 1.421169 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.605858 2.314338 0.760380 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.697517 7.413858 0.676394 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.307396 -0.206444 4.633010 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.308281 7.713709 3.908226 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.680461 5.090754 4.657131 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.134674 2.618741 3.918130 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.870830 -0.160252 4.631212 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.793159 0.282877 3.202804 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.869945 7.759901 3.906428 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.876504 8.141939 2.488141 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.253579 8.556785 1.135909 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.697223 4.934717 4.621309 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.087170 5.380587 3.207441 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.243010 2.462703 3.882308 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.673930 3.040613 2.507419 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.189250 3.497898 1.004476 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.724554 0.310126 3.218852 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.858446 0.717594 1.768880 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.879684 1.155704 0.354813 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.702308 8.194692 2.486409 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.892725 8.633743 1.026431 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.725400 6.401371 8.189608 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.714303 5.627993 3.017118 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.754372 5.843632 1.710639 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.969011 6.237888 0.398053 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.711952 2.962183 2.251014 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.014235 3.491084 1.094708 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.625352 1.276013 8.245626 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.311055 0.715647 1.770540 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.712051 1.152087 0.349831 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.330176 -1.080285 7.513007 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.442234 6.397754 8.184625 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.295896 6.835864 6.770559 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.712897 7.243332 5.320587 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.424239 5.800402 1.793993 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.812099 6.277445 0.293812 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.423215 4.062373 7.444730 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.531560 1.315570 8.141385 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.191823 1.709826 6.828799 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.723148 1.925464 5.522320 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.816128 -1.003328 7.403530 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.439053 -0.588481 6.051297 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.873604 6.837811 6.768899 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.355708 7.270581 5.336635 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.751799 4.055559 7.534963 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.236479 4.512845 6.032019 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.013211 1.753055 6.745446 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.649719 2.172870 5.331998 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.735142 -0.641234 6.053029 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.725498 4.591275 6.288425 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:17:30 103.763146 -4.30 -0.0000
+iter: 2 16:17:34 103.763374 -5.33 -3.80 -0.0000
+iter: 3 16:17:39 103.763961c -6.17 -3.85 +0.0000
+iter: 4 16:17:43 103.764075c -6.53 -4.02c +0.0000
+iter: 5 16:17:47 103.764069c -6.20 -4.19c +0.0000
+iter: 6 16:17:52 103.764108c -7.52c -4.54c +0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000001)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.197010
+Potential: +1888.062537
+External: +0.000000
+XC: -529.853478
+Entropy (-ST): -0.370870
+Local: +9.937494
+SIC: +0.000000
+--------------------------
+Free energy: +103.578673
+Extrapolated: +103.764108
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.23215 1.00000 -67.23215 1.00000
+ 1 -67.23137 1.00000 -67.23137 1.00000
+ 2 -67.19908 1.00000 -67.19908 1.00000
+ 3 -67.19850 1.00000 -67.19850 1.00000
+ 4 -67.08267 1.00000 -67.08267 1.00000
+ 5 -67.08246 1.00000 -67.08246 1.00000
+ 6 -67.08210 1.00000 -67.08210 1.00000
+ 7 -67.08156 1.00000 -67.08156 1.00000
+ 8 -67.07918 1.00000 -67.07918 1.00000
+ 9 -67.07869 1.00000 -67.07869 1.00000
+ 10 -67.07848 1.00000 -67.07848 1.00000
+ 11 -67.07840 1.00000 -67.07840 1.00000
+ 12 -67.06201 1.00000 -67.06201 1.00000
+ 13 -67.06079 1.00000 -67.06079 1.00000
+ 14 -67.06064 1.00000 -67.06064 1.00000
+ 15 -67.06052 1.00000 -67.06052 1.00000
+ 16 -67.05562 1.00000 -67.05562 1.00000
+ 17 -67.05559 1.00000 -67.05559 1.00000
+ 18 -67.05535 1.00000 -67.05535 1.00000
+ 19 -67.05475 1.00000 -67.05475 1.00000
+ 20 -67.02312 1.00000 -67.02312 1.00000
+ 21 -67.02173 1.00000 -67.02173 1.00000
+ 22 -67.02043 1.00000 -67.02043 1.00000
+ 23 -67.02034 1.00000 -67.02034 1.00000
+ 24 -67.01341 1.00000 -67.01341 1.00000
+ 25 -67.01285 1.00000 -67.01285 1.00000
+ 26 -67.00263 1.00000 -67.00263 1.00000
+ 27 -67.00258 1.00000 -67.00258 1.00000
+ 28 -66.99819 1.00000 -66.99819 1.00000
+ 29 -66.99801 1.00000 -66.99801 1.00000
+ 30 -66.99653 1.00000 -66.99653 1.00000
+ 31 -66.99634 1.00000 -66.99634 1.00000
+ 32 -66.94988 1.00000 -66.94988 1.00000
+ 33 -66.90936 1.00000 -66.90936 1.00000
+ 34 -66.90876 1.00000 -66.90876 1.00000
+ 35 -66.89814 1.00000 -66.89814 1.00000
+ 36 -66.81897 1.00000 -66.81897 1.00000
+ 37 -66.81825 1.00000 -66.81825 1.00000
+ 38 -66.76791 1.00000 -66.76791 1.00000
+ 39 -66.76727 1.00000 -66.76727 1.00000
+ 40 -66.74611 1.00000 -66.74611 1.00000
+ 41 -66.70820 1.00000 -66.70820 1.00000
+ 42 -66.70806 1.00000 -66.70806 1.00000
+ 43 -66.70793 1.00000 -66.70793 1.00000
+ 44 -66.70720 1.00000 -66.70720 1.00000
+ 45 -66.58434 1.00000 -66.58434 1.00000
+ 46 -66.58426 1.00000 -66.58426 1.00000
+ 47 -33.98971 1.00000 -33.98971 1.00000
+ 48 -33.98115 1.00000 -33.98115 1.00000
+ 49 -33.97319 1.00000 -33.97319 1.00000
+ 50 -33.96777 1.00000 -33.96777 1.00000
+ 51 -33.96578 1.00000 -33.96578 1.00000
+ 52 -33.95846 1.00000 -33.95846 1.00000
+ 53 -33.94656 1.00000 -33.94656 1.00000
+ 54 -33.94638 1.00000 -33.94638 1.00000
+ 55 -33.93429 1.00000 -33.93429 1.00000
+ 56 -33.92821 1.00000 -33.92821 1.00000
+ 57 -33.92201 1.00000 -33.92201 1.00000
+ 58 -33.92105 1.00000 -33.92105 1.00000
+ 59 -33.84643 1.00000 -33.84643 1.00000
+ 60 -33.84295 1.00000 -33.84295 1.00000
+ 61 -33.83716 1.00000 -33.83716 1.00000
+ 62 -33.83633 1.00000 -33.83633 1.00000
+ 63 -33.83527 1.00000 -33.83527 1.00000
+ 64 -33.83472 1.00000 -33.83472 1.00000
+ 65 -33.83347 1.00000 -33.83347 1.00000
+ 66 -33.83192 1.00000 -33.83192 1.00000
+ 67 -33.82999 1.00000 -33.82999 1.00000
+ 68 -33.82817 1.00000 -33.82817 1.00000
+ 69 -33.82256 1.00000 -33.82256 1.00000
+ 70 -33.82104 1.00000 -33.82104 1.00000
+ 71 -33.82009 1.00000 -33.82009 1.00000
+ 72 -33.81962 1.00000 -33.81962 1.00000
+ 73 -33.81871 1.00000 -33.81871 1.00000
+ 74 -33.81865 1.00000 -33.81865 1.00000
+ 75 -33.81578 1.00000 -33.81578 1.00000
+ 76 -33.81545 1.00000 -33.81545 1.00000
+ 77 -33.81392 1.00000 -33.81392 1.00000
+ 78 -33.81279 1.00000 -33.81279 1.00000
+ 79 -33.81269 1.00000 -33.81269 1.00000
+ 80 -33.81117 1.00000 -33.81117 1.00000
+ 81 -33.80547 1.00000 -33.80547 1.00000
+ 82 -33.80363 1.00000 -33.80363 1.00000
+ 83 -33.80320 1.00000 -33.80320 1.00000
+ 84 -33.80292 1.00000 -33.80292 1.00000
+ 85 -33.80054 1.00000 -33.80054 1.00000
+ 86 -33.79925 1.00000 -33.79925 1.00000
+ 87 -33.79900 1.00000 -33.79900 1.00000
+ 88 -33.79731 1.00000 -33.79731 1.00000
+ 89 -33.79625 1.00000 -33.79625 1.00000
+ 90 -33.79624 1.00000 -33.79624 1.00000
+ 91 -33.79588 1.00000 -33.79588 1.00000
+ 92 -33.79391 1.00000 -33.79391 1.00000
+ 93 -33.79141 1.00000 -33.79141 1.00000
+ 94 -33.79011 1.00000 -33.79011 1.00000
+ 95 -33.78995 1.00000 -33.78995 1.00000
+ 96 -33.78930 1.00000 -33.78930 1.00000
+ 97 -33.78810 1.00000 -33.78810 1.00000
+ 98 -33.78765 1.00000 -33.78765 1.00000
+ 99 -33.78597 1.00000 -33.78597 1.00000
+ 100 -33.78571 1.00000 -33.78571 1.00000
+ 101 -33.78500 1.00000 -33.78500 1.00000
+ 102 -33.78088 1.00000 -33.78088 1.00000
+ 103 -33.78059 1.00000 -33.78059 1.00000
+ 104 -33.78007 1.00000 -33.78007 1.00000
+ 105 -33.77821 1.00000 -33.77821 1.00000
+ 106 -33.77766 1.00000 -33.77766 1.00000
+ 107 -33.77744 1.00000 -33.77744 1.00000
+ 108 -33.77691 1.00000 -33.77691 1.00000
+ 109 -33.77557 1.00000 -33.77557 1.00000
+ 110 -33.77537 1.00000 -33.77537 1.00000
+ 111 -33.77405 1.00000 -33.77405 1.00000
+ 112 -33.77202 1.00000 -33.77202 1.00000
+ 113 -33.76342 1.00000 -33.76342 1.00000
+ 114 -33.76313 1.00000 -33.76313 1.00000
+ 115 -33.75932 1.00000 -33.75932 1.00000
+ 116 -33.75840 1.00000 -33.75840 1.00000
+ 117 -33.75390 1.00000 -33.75390 1.00000
+ 118 -33.75346 1.00000 -33.75346 1.00000
+ 119 -33.75249 1.00000 -33.75249 1.00000
+ 120 -33.75067 1.00000 -33.75067 1.00000
+ 121 -33.74829 1.00000 -33.74829 1.00000
+ 122 -33.74343 1.00000 -33.74343 1.00000
+ 123 -33.74121 1.00000 -33.74121 1.00000
+ 124 -33.73617 1.00000 -33.73617 1.00000
+ 125 -33.73584 1.00000 -33.73584 1.00000
+ 126 -33.73541 1.00000 -33.73541 1.00000
+ 127 -33.73395 1.00000 -33.73395 1.00000
+ 128 -33.73356 1.00000 -33.73356 1.00000
+ 129 -33.73345 1.00000 -33.73345 1.00000
+ 130 -33.73288 1.00000 -33.73288 1.00000
+ 131 -33.72727 1.00000 -33.72727 1.00000
+ 132 -33.72438 1.00000 -33.72438 1.00000
+ 133 -33.72206 1.00000 -33.72206 1.00000
+ 134 -33.72174 1.00000 -33.72174 1.00000
+ 135 -33.72063 1.00000 -33.72063 1.00000
+ 136 -33.71537 1.00000 -33.71537 1.00000
+ 137 -33.70781 1.00000 -33.70781 1.00000
+ 138 -33.70779 1.00000 -33.70779 1.00000
+ 139 -33.70727 1.00000 -33.70727 1.00000
+ 140 -33.70590 1.00000 -33.70590 1.00000
+ 141 -33.69693 1.00000 -33.69693 1.00000
+ 142 -33.69254 1.00000 -33.69254 1.00000
+ 143 -33.68430 1.00000 -33.68430 1.00000
+ 144 -33.67930 1.00000 -33.67930 1.00000
+ 145 -33.67706 1.00000 -33.67706 1.00000
+ 146 -33.65101 1.00000 -33.65101 1.00000
+ 147 -33.64896 1.00000 -33.64896 1.00000
+ 148 -33.64151 1.00000 -33.64151 1.00000
+ 149 -33.64080 1.00000 -33.64080 1.00000
+ 150 -33.64067 1.00000 -33.64067 1.00000
+ 151 -33.63921 1.00000 -33.63921 1.00000
+ 152 -33.63758 1.00000 -33.63758 1.00000
+ 153 -33.62869 1.00000 -33.62869 1.00000
+ 154 -33.62774 1.00000 -33.62774 1.00000
+ 155 -33.55659 1.00000 -33.55659 1.00000
+ 156 -33.55489 1.00000 -33.55489 1.00000
+ 157 -33.55160 1.00000 -33.55160 1.00000
+ 158 -33.54934 1.00000 -33.54934 1.00000
+ 159 -33.54502 1.00000 -33.54502 1.00000
+ 160 -33.54450 1.00000 -33.54450 1.00000
+ 161 -33.50549 1.00000 -33.50549 1.00000
+ 162 -33.50517 1.00000 -33.50517 1.00000
+ 163 -33.50349 1.00000 -33.50349 1.00000
+ 164 -33.50159 1.00000 -33.50159 1.00000
+ 165 -33.49838 1.00000 -33.49838 1.00000
+ 166 -33.49803 1.00000 -33.49803 1.00000
+ 167 -33.48399 1.00000 -33.48399 1.00000
+ 168 -33.48045 1.00000 -33.48045 1.00000
+ 169 -33.47899 1.00000 -33.47899 1.00000
+ 170 -33.45520 1.00000 -33.45520 1.00000
+ 171 -33.45483 1.00000 -33.45483 1.00000
+ 172 -33.45427 1.00000 -33.45427 1.00000
+ 173 -33.45422 1.00000 -33.45422 1.00000
+ 174 -33.44936 1.00000 -33.44936 1.00000
+ 175 -33.44784 1.00000 -33.44784 1.00000
+ 176 -33.44735 1.00000 -33.44735 1.00000
+ 177 -33.44678 1.00000 -33.44678 1.00000
+ 178 -33.42554 1.00000 -33.42554 1.00000
+ 179 -33.42471 1.00000 -33.42471 1.00000
+ 180 -33.42469 1.00000 -33.42469 1.00000
+ 181 -33.42415 1.00000 -33.42415 1.00000
+ 182 -33.33869 1.00000 -33.33869 1.00000
+ 183 -33.33861 1.00000 -33.33861 1.00000
+ 184 -33.32619 1.00000 -33.32619 1.00000
+ 185 -33.32396 1.00000 -33.32396 1.00000
+ 186 -33.29502 1.00000 -33.29502 1.00000
+ 187 -33.29479 1.00000 -33.29479 1.00000
+ 188 -14.54248 1.00000 -14.54248 1.00000
+ 189 -14.05976 1.00000 -14.05976 1.00000
+ 190 -14.05688 1.00000 -14.05688 1.00000
+ 191 -14.03487 1.00000 -14.03487 1.00000
+ 192 -14.00878 1.00000 -14.00878 1.00000
+ 193 -13.97382 1.00000 -13.97382 1.00000
+ 194 -13.95634 1.00000 -13.95634 1.00000
+ 195 -13.93598 1.00000 -13.93598 1.00000
+ 196 -13.89922 1.00000 -13.89922 1.00000
+ 197 -13.86054 1.00000 -13.86054 1.00000
+ 198 -13.82359 1.00000 -13.82359 1.00000
+ 199 -13.80574 1.00000 -13.80574 1.00000
+ 200 -13.75487 1.00000 -13.75487 1.00000
+ 201 -13.68694 1.00000 -13.68694 1.00000
+ 202 -13.65099 1.00000 -13.65099 1.00000
+ 203 -13.64900 1.00000 -13.64900 1.00000
+ 204 -13.64263 1.00000 -13.64263 1.00000
+ 205 -13.59831 1.00000 -13.59831 1.00000
+ 206 -13.56733 1.00000 -13.56733 1.00000
+ 207 -13.54411 1.00000 -13.54411 1.00000
+ 208 -13.54345 1.00000 -13.54345 1.00000
+ 209 -13.53712 1.00000 -13.53712 1.00000
+ 210 -13.50853 1.00000 -13.50853 1.00000
+ 211 -13.48472 1.00000 -13.48472 1.00000
+ 212 -13.47435 1.00000 -13.47435 1.00000
+ 213 -13.45575 1.00000 -13.45575 1.00000
+ 214 -13.42374 1.00000 -13.42374 1.00000
+ 215 -13.42009 1.00000 -13.42009 1.00000
+ 216 -13.40325 1.00000 -13.40325 1.00000
+ 217 -13.40320 1.00000 -13.40320 1.00000
+ 218 -13.40303 1.00000 -13.40303 1.00000
+ 219 -13.40001 1.00000 -13.40001 1.00000
+ 220 -13.39367 1.00000 -13.39367 1.00000
+ 221 -13.37543 1.00000 -13.37543 1.00000
+ 222 -13.36160 1.00000 -13.36160 1.00000
+ 223 -13.35362 1.00000 -13.35362 1.00000
+ 224 -13.33763 1.00000 -13.33763 1.00000
+ 225 -13.33396 1.00000 -13.33396 1.00000
+ 226 -13.31926 1.00000 -13.31926 1.00000
+ 227 -13.31880 1.00000 -13.31880 1.00000
+ 228 -13.29271 1.00000 -13.29271 1.00000
+ 229 -13.26888 1.00000 -13.26888 1.00000
+ 230 -13.21739 1.00000 -13.21739 1.00000
+ 231 -12.95542 1.00000 -12.95542 1.00000
+ 232 -12.94388 1.00000 -12.94388 1.00000
+ 233 -12.92074 1.00000 -12.92074 1.00000
+ 234 -12.80124 1.00000 -12.80124 1.00000
+ 235 -12.77837 1.00000 -12.77837 1.00000
+ 236 -11.67245 1.00000 -11.67245 1.00000
+ 237 0.26607 1.00000 0.26607 1.00000
+ 238 0.27171 1.00000 0.27171 1.00000
+ 239 0.27205 1.00000 0.27205 1.00000
+ 240 0.40652 1.00000 0.40652 1.00000
+ 241 0.72755 1.00000 0.72755 1.00000
+ 242 0.73701 1.00000 0.73701 1.00000
+ 243 0.75174 1.00000 0.75174 1.00000
+ 244 1.18297 1.00000 1.18297 1.00000
+ 245 1.18697 1.00000 1.18697 1.00000
+ 246 1.18894 1.00000 1.18894 1.00000
+ 247 1.19423 1.00000 1.19423 1.00000
+ 248 1.22898 1.00000 1.22898 1.00000
+ 249 1.32308 1.00000 1.32308 1.00000
+ 250 1.34437 1.00000 1.34437 1.00000
+ 251 1.35839 1.00000 1.35839 1.00000
+ 252 1.39549 1.00000 1.39549 1.00000
+ 253 1.39577 1.00000 1.39577 1.00000
+ 254 1.40471 1.00000 1.40471 1.00000
+ 255 1.42239 1.00000 1.42239 1.00000
+ 256 1.44291 1.00000 1.44291 1.00000
+ 257 1.44423 1.00000 1.44423 1.00000
+ 258 1.46046 1.00000 1.46046 1.00000
+ 259 1.46676 1.00000 1.46676 1.00000
+ 260 1.53453 1.00000 1.53453 1.00000
+ 261 1.55919 1.00000 1.55919 1.00000
+ 262 1.56428 1.00000 1.56428 1.00000
+ 263 1.56845 1.00000 1.56845 1.00000
+ 264 1.63174 1.00000 1.63174 1.00000
+ 265 1.67203 1.00000 1.67203 1.00000
+ 266 1.67223 1.00000 1.67223 1.00000
+ 267 1.68212 1.00000 1.68212 1.00000
+ 268 1.69362 1.00000 1.69362 1.00000
+ 269 1.78804 1.00000 1.78804 1.00000
+ 270 1.79229 1.00000 1.79229 1.00000
+ 271 1.97582 1.00000 1.97582 1.00000
+ 272 2.05504 1.00000 2.05504 1.00000
+ 273 2.07090 1.00000 2.07090 1.00000
+ 274 2.09208 1.00000 2.09208 1.00000
+ 275 2.10534 1.00000 2.10534 1.00000
+ 276 2.12956 1.00000 2.12956 1.00000
+ 277 2.24443 1.00000 2.24443 1.00000
+ 278 2.28454 1.00000 2.28454 1.00000
+ 279 2.32981 1.00000 2.32981 1.00000
+ 280 2.35548 1.00000 2.35548 1.00000
+ 281 2.39554 1.00000 2.39554 1.00000
+ 282 2.39924 1.00000 2.39924 1.00000
+ 283 2.40602 1.00000 2.40602 1.00000
+ 284 2.40786 1.00000 2.40786 1.00000
+ 285 2.52395 1.00000 2.52395 1.00000
+ 286 2.53810 1.00000 2.53810 1.00000
+ 287 2.61920 1.00000 2.61920 1.00000
+ 288 2.62080 1.00000 2.62080 1.00000
+ 289 2.68786 1.00000 2.68786 1.00000
+ 290 2.68917 1.00000 2.68917 1.00000
+ 291 2.73567 1.00000 2.73567 1.00000
+ 292 2.75343 1.00000 2.75343 1.00000
+ 293 2.89857 1.00000 2.89857 1.00000
+ 294 2.90833 1.00000 2.90833 1.00000
+ 295 2.92646 1.00000 2.92646 1.00000
+ 296 2.96551 1.00000 2.96551 1.00000
+ 297 3.02854 1.00000 3.02854 1.00000
+ 298 3.11771 1.00000 3.11771 1.00000
+ 299 3.22078 1.00000 3.22078 1.00000
+ 300 3.26681 1.00000 3.26681 1.00000
+ 301 3.31367 1.00000 3.31367 1.00000
+ 302 3.32962 1.00000 3.32962 1.00000
+ 303 3.43371 1.00000 3.43371 1.00000
+ 304 3.44817 1.00000 3.44817 1.00000
+ 305 3.47602 1.00000 3.47602 1.00000
+ 306 3.51414 1.00000 3.51414 1.00000
+ 307 3.64988 1.00000 3.64988 1.00000
+ 308 3.84301 1.00000 3.84301 1.00000
+ 309 3.87973 1.00000 3.87973 1.00000
+ 310 3.93735 1.00000 3.93735 1.00000
+ 311 3.95391 1.00000 3.95391 1.00000
+ 312 3.97261 1.00000 3.97261 1.00000
+ 313 3.98965 1.00000 3.98965 1.00000
+ 314 4.00437 1.00000 4.00437 1.00000
+ 315 4.02051 1.00000 4.02051 1.00000
+ 316 4.03141 1.00000 4.03141 1.00000
+ 317 4.03248 1.00000 4.03248 1.00000
+ 318 4.10943 1.00000 4.10943 1.00000
+ 319 4.11425 1.00000 4.11425 1.00000
+ 320 4.13040 1.00000 4.13040 1.00000
+ 321 4.13713 1.00000 4.13713 1.00000
+ 322 4.16863 1.00000 4.16863 1.00000
+ 323 4.16997 1.00000 4.16997 1.00000
+ 324 4.17855 1.00000 4.17855 1.00000
+ 325 4.18117 1.00000 4.18117 1.00000
+ 326 4.19150 1.00000 4.19150 1.00000
+ 327 4.20006 1.00000 4.20006 1.00000
+ 328 4.22973 1.00000 4.22973 1.00000
+ 329 4.24226 1.00000 4.24226 1.00000
+ 330 4.24475 1.00000 4.24475 1.00000
+ 331 4.25128 1.00000 4.25128 1.00000
+ 332 4.28434 1.00000 4.28434 1.00000
+ 333 4.30008 1.00000 4.30008 1.00000
+ 334 4.31368 1.00000 4.31368 1.00000
+ 335 4.32184 1.00000 4.32184 1.00000
+ 336 4.34430 1.00000 4.34430 1.00000
+ 337 4.35011 1.00000 4.35011 1.00000
+ 338 4.38738 1.00000 4.38738 1.00000
+ 339 4.39379 1.00000 4.39379 1.00000
+ 340 4.39466 1.00000 4.39466 1.00000
+ 341 4.41946 1.00000 4.41946 1.00000
+ 342 4.46324 1.00000 4.46324 1.00000
+ 343 4.46508 1.00000 4.46508 1.00000
+ 344 4.50711 1.00000 4.50711 1.00000
+ 345 4.50996 1.00000 4.50996 1.00000
+ 346 4.52383 1.00000 4.52383 1.00000
+ 347 4.54631 1.00000 4.54631 1.00000
+ 348 4.57772 1.00000 4.57772 1.00000
+ 349 4.58798 1.00000 4.58798 1.00000
+ 350 4.61692 1.00000 4.61692 1.00000
+ 351 4.64456 1.00000 4.64456 1.00000
+ 352 4.65767 1.00000 4.65767 1.00000
+ 353 4.66471 1.00000 4.66471 1.00000
+ 354 4.70303 1.00000 4.70303 1.00000
+ 355 4.72669 1.00000 4.72669 1.00000
+ 356 4.74380 1.00000 4.74380 1.00000
+ 357 4.78092 1.00000 4.78092 1.00000
+ 358 4.79556 1.00000 4.79556 1.00000
+ 359 4.79718 1.00000 4.79718 1.00000
+ 360 4.79754 1.00000 4.79754 1.00000
+ 361 4.83344 1.00000 4.83344 1.00000
+ 362 4.84534 1.00000 4.84534 1.00000
+ 363 4.87781 1.00000 4.87781 1.00000
+ 364 4.88241 1.00000 4.88241 1.00000
+ 365 4.90835 1.00000 4.90835 1.00000
+ 366 4.91106 1.00000 4.91106 1.00000
+ 367 4.93650 1.00000 4.93650 1.00000
+ 368 4.97759 1.00000 4.97759 1.00000
+ 369 5.02794 1.00000 5.02794 1.00000
+ 370 5.03285 1.00000 5.03285 1.00000
+ 371 5.10288 1.00000 5.10288 1.00000
+ 372 5.12623 1.00000 5.12623 1.00000
+ 373 5.16066 1.00000 5.16066 1.00000
+ 374 5.22659 1.00000 5.22659 1.00000
+ 375 5.23912 1.00000 5.23912 1.00000
+ 376 5.25699 1.00000 5.25699 1.00000
+ 377 5.30761 1.00000 5.30761 1.00000
+ 378 5.31043 1.00000 5.31043 1.00000
+ 379 5.36060 1.00000 5.36060 1.00000
+ 380 5.37091 1.00000 5.37091 1.00000
+ 381 7.39133 0.78632 7.39133 0.78632
+ 382 7.46384 0.64056 7.46384 0.64055
+ 383 7.49215 0.57313 7.49215 0.57313
+ 384 8.79742 0.00000 8.79742 0.00000
+ 385 11.73532 0.00000 11.73532 0.00000
+ 386 11.78023 0.00000 11.78023 0.00000
+ 387 12.33997 0.00000 12.33997 0.00000
+ 388 12.43468 0.00000 12.43468 0.00000
+ 389 12.47208 0.00000 12.47208 0.00000
+ 390 12.51781 0.00000 12.51781 0.00000
+ 391 12.57705 0.00000 12.57705 0.00000
+ 392 12.58100 0.00000 12.58100 0.00000
+ 393 12.68068 0.00000 12.68068 0.00000
+ 394 12.73443 0.00000 12.73443 0.00000
+ 395 12.75251 0.00000 12.75251 0.00000
+ 396 12.88639 0.00000 12.88639 0.00000
+ 397 13.10215 0.00000 13.10215 0.00000
+ 398 13.16565 0.00000 13.16565 0.00000
+ 399 13.25967 0.00000 13.25967 0.00000
+ 400 13.37242 0.00000 13.37242 0.00000
+ 401 13.90372 0.00000 13.90372 0.00000
+ 402 13.95971 0.00000 13.95971 0.00000
+ 403 14.01052 0.00000 14.01052 0.00000
+ 404 14.04399 0.00000 14.04399 0.00000
+ 405 14.13756 0.00000 14.13756 0.00000
+ 406 14.16173 0.00000 14.16173 0.00000
+ 407 14.25700 0.00000 14.25700 0.00000
+ 408 14.53936 0.00000 14.53936 0.00000
+ 409 14.54973 0.00000 14.54973 0.00000
+ 410 14.55870 0.00000 14.55870 0.00000
+ 411 14.59159 0.00000 14.59159 0.00000
+ 412 14.69387 0.00000 14.69387 0.00000
+ 413 14.69474 0.00000 14.69474 0.00000
+ 414 14.73246 0.00000 14.73246 0.00000
+ 415 14.76379 0.00000 14.76379 0.00000
+ 416 14.98802 0.00000 14.98802 0.00000
+ 417 14.99761 0.00000 14.99761 0.00000
+ 418 15.00764 0.00000 15.00764 0.00000
+ 419 15.14737 0.00000 15.14737 0.00000
+ 420 15.23991 0.00000 15.23991 0.00000
+ 421 15.33646 0.00000 15.33646 0.00000
+ 422 15.33828 0.00000 15.33828 0.00000
+ 423 15.41434 0.00000 15.41434 0.00000
+ 424 15.50773 0.00000 15.50773 0.00000
+ 425 15.55417 0.00000 15.55417 0.00000
+ 426 15.59983 0.00000 15.59983 0.00000
+ 427 15.60594 0.00000 15.60594 0.00000
+ 428 15.67963 0.00000 15.67963 0.00000
+ 429 15.70971 0.00000 15.70971 0.00000
+ 430 15.71176 0.00000 15.71176 0.00000
+ 431 15.72264 0.00000 15.72264 0.00000
+ 432 15.76382 0.00000 15.76382 0.00000
+ 433 15.85651 0.00000 15.85651 0.00000
+ 434 15.96638 0.00000 15.96638 0.00000
+ 435 16.08171 0.00000 16.08171 0.00000
+ 436 16.22036 0.00000 16.22036 0.00000
+ 437 16.31443 0.00000 16.31443 0.00000
+ 438 16.35146 0.00000 16.35146 0.00000
+ 439 16.35267 0.00000 16.35267 0.00000
+ 440 16.39561 0.00000 16.39561 0.00000
+ 441 16.41279 0.00000 16.41279 0.00000
+ 442 16.44544 0.00000 16.44544 0.00000
+ 443 16.63584 0.00000 16.63584 0.00000
+ 444 16.65489 0.00000 16.65489 0.00000
+ 445 16.67678 0.00000 16.67678 0.00000
+ 446 16.84071 0.00000 16.84071 0.00000
+ 447 16.86461 0.00000 16.86461 0.00000
+ 448 16.87688 0.00000 16.87688 0.00000
+ 449 16.90210 0.00000 16.90210 0.00000
+ 450 17.00287 0.00000 17.00287 0.00000
+ 451 17.02140 0.00000 17.02140 0.00000
+ 452 17.05747 0.00000 17.05747 0.00000
+ 453 17.07823 0.00000 17.07823 0.00000
+ 454 17.14459 0.00000 17.14459 0.00000
+ 455 17.16234 0.00000 17.16234 0.00000
+ 456 17.18062 0.00000 17.18062 0.00000
+ 457 17.24532 0.00000 17.24532 0.00000
+ 458 17.28908 0.00000 17.28908 0.00000
+ 459 17.33412 0.00000 17.33412 0.00000
+ 460 17.39697 0.00000 17.39697 0.00000
+ 461 17.47140 0.00000 17.47140 0.00000
+ 462 17.51489 0.00000 17.51489 0.00000
+ 463 17.51595 0.00000 17.51595 0.00000
+
+Fermi level: 7.52161
+
+Gap: 1.305 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01824 -0.02471 0.00670
+ 1 Mg -0.01471 -0.00249 0.00812
+ 2 Mg -0.00269 0.02733 -0.01528
+ 3 Mg -0.00205 -0.00035 0.00113
+ 4 Mg 0.01243 -0.02619 0.00942
+ 5 Mg 0.02375 -0.03817 -0.00566
+ 6 Mg -0.00356 -0.02246 -0.00160
+ 7 Mg 0.00370 0.00062 -0.00204
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.01645 0.03228 -0.02692
+ 10 Mg 0.00688 0.04334 -0.01125
+ 11 Mg 0.01220 -0.01558 0.00604
+ 12 Mg -0.00391 -0.00066 0.00216
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.00648 0.00507 -0.01019
+ 15 Mg 0.01472 0.00429 -0.00627
+ 16 Mg 0.03870 -0.02296 -0.00353
+ 17 Mg 0.00615 -0.02082 -0.00696
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg -0.00615 0.02082 0.00696
+ 20 Mg 0.00349 -0.00244 0.00558
+ 21 Mg 0.01364 0.00050 -0.00939
+ 22 Mg -0.00822 0.02690 -0.01174
+ 23 Mg 0.00285 -0.01716 0.01120
+ 24 Mg -0.00285 0.01716 -0.01120
+ 25 Mg 0.00822 -0.02690 0.01174
+ 26 Mg -0.01364 -0.00050 0.00939
+ 27 Mg -0.00349 0.00244 -0.00558
+ 28 Mg -0.00370 -0.00062 0.00204
+ 29 Mg 0.00356 0.02246 0.00160
+ 30 Mg 0.00000 0.00000 0.00000
+ 31 Mg -0.03870 0.02296 0.00353
+ 32 Mg -0.01472 -0.00429 0.00627
+ 33 Mg 0.00648 -0.00507 0.01019
+ 34 Mg 0.00391 0.00066 -0.00216
+ 35 Mg -0.01220 0.01558 -0.00604
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg -0.00688 -0.04334 0.01125
+ 38 Mg -0.01645 -0.03228 0.02692
+ 39 Mg 0.01471 0.00249 -0.00812
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.02375 0.03817 0.00566
+ 42 Mg -0.01243 0.02619 -0.00942
+ 43 Mg 0.00205 0.00035 -0.00113
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.00269 -0.02733 0.01528
+ 46 Mg -0.01824 0.02471 -0.00670
+ 47 O 0.00000 0.00000 0.00000
+ 48 O 0.00403 0.00697 0.02926
+ 49 O -0.03798 0.00762 -0.01853
+ 50 O 0.02251 -0.00413 0.00091
+ 51 O 0.03305 -0.00534 0.00535
+ 52 O 0.03798 -0.00762 0.01853
+ 53 O -0.01960 -0.02053 0.01308
+ 54 O -0.00403 -0.00697 -0.02926
+ 55 O -0.01429 -0.00588 -0.00282
+ 56 O -0.02584 0.01285 0.01200
+ 57 O -0.03305 0.00534 -0.00535
+ 58 O -0.01620 -0.01541 -0.04728
+ 59 O -0.02251 0.00413 -0.00091
+ 60 O 0.01762 0.04466 -0.02299
+ 61 O 0.02715 0.01726 0.04124
+ 62 O -0.00793 0.03084 -0.00493
+ 63 O -0.00391 -0.00089 -0.01524
+ 64 O -0.00630 0.00240 0.01419
+ 65 O -0.02045 -0.00974 -0.02020
+ 66 O -0.00384 -0.02282 -0.01394
+ 67 O 0.01043 0.00200 0.01163
+ 68 O -0.01959 0.01259 -0.03164
+ 69 O -0.03562 -0.01562 -0.00253
+ 70 O 0.03917 -0.03506 -0.00837
+ 71 O 0.00946 0.00953 -0.01856
+ 72 O -0.00887 0.00234 -0.01536
+ 73 O -0.01968 0.00627 0.03306
+ 74 O -0.00171 -0.01433 0.04044
+ 75 O -0.01043 -0.00200 -0.01163
+ 76 O 0.00384 0.02282 0.01394
+ 77 O 0.00630 -0.00240 -0.01419
+ 78 O 0.00391 0.00089 0.01524
+ 79 O 0.00793 -0.03084 0.00493
+ 80 O 0.01074 0.01274 -0.02953
+ 81 O 0.01968 -0.00627 -0.03306
+ 82 O 0.00887 -0.00234 0.01536
+ 83 O -0.03917 0.03506 0.00837
+ 84 O 0.03562 0.01562 0.00253
+ 85 O 0.01959 -0.01259 0.03164
+ 86 O 0.02584 -0.01285 -0.01200
+ 87 O 0.01429 0.00588 0.00282
+ 88 O 0.00171 0.01433 -0.04044
+ 89 O 0.01960 0.02053 -0.01308
+ 90 O -0.02715 -0.01726 -0.04124
+ 91 O -0.01762 -0.04466 0.02299
+ 92 O -0.01074 -0.01274 0.02953
+ 93 O 0.01620 0.01541 0.04728
+ 94 O 0.02045 0.00974 0.02020
+ 95 O -0.00946 -0.00953 0.01856
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg OOMg
+ Mg OMg MgOMg Mg
+ OMO O O MO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOgO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.260258 0.140201 7.863127 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.562969 -2.176326 7.107852 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.168419 5.238484 7.779088 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.441216 2.904540 7.118277 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.907251 0.158419 7.797580 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.713340 0.606868 6.366296 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.581245 -2.221308 7.115766 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.033495 -1.737444 5.674468 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.056023 5.249958 7.926017 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.537144 5.647091 6.417286 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.722444 2.915070 7.052646 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.816896 3.348131 5.669515 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.497765 0.475472 6.481511 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.897010 1.089092 4.972744 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.822819 1.404882 3.548294 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.164996 -1.784575 5.689399 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.008820 -0.830084 2.850039 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.548160 5.603904 6.331631 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.044267 6.042436 4.944713 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.525767 6.540424 3.533018 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.239818 3.340584 5.662923 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.802368 4.212874 2.876515 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.963217 1.013034 5.006421 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.393183 1.511022 3.594726 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.889291 1.949553 2.207808 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.122681 -0.877214 2.864970 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.574931 -0.393350 1.423673 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.260270 6.148575 4.991145 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.540440 6.464366 3.566694 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.060314 7.077985 2.057928 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.254347 4.205327 2.869923 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.715006 4.638388 1.486793 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.974595 1.906366 2.122153 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.493474 2.303500 0.613422 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.719145 -0.438332 1.431586 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.150790 6.946590 2.173143 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.530200 7.395038 0.741859 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.878666 4.648918 1.421161 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.605869 2.314973 0.760350 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.697708 7.413257 0.676312 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.307790 -0.204900 4.633440 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.306896 7.714540 3.907784 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.681194 5.090982 4.657484 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.136174 2.617930 3.917948 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.869446 -0.161083 4.631655 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.795072 0.281823 3.203129 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.870339 7.758358 3.905998 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.875562 8.142283 2.488276 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.253999 8.558233 1.134296 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.698723 4.935528 4.621491 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.084951 5.380672 3.205285 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.243744 2.462476 3.881955 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.676046 3.041913 2.505613 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.189947 3.497557 1.007471 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.723904 0.310881 3.217906 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.858894 0.717034 1.767921 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.879189 1.155117 0.355471 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.702541 8.193254 2.485634 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.891976 8.631378 1.027064 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.725827 6.401927 8.190578 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.714029 5.628263 3.016705 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.755160 5.842653 1.712460 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.971895 6.237433 0.397100 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.712084 2.962102 2.250183 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.013749 3.490408 1.093619 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.623202 1.276495 8.245427 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.310940 0.714562 1.771811 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.711623 1.151531 0.348861 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.329426 -1.077920 7.512374 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.441738 6.398341 8.183967 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.296344 6.836423 6.771517 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.713546 7.242577 5.321533 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.424935 5.801584 1.792963 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.814249 6.276962 0.294011 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.423702 4.063050 7.445819 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.534444 1.316025 8.142339 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.192611 1.710805 6.826978 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.723421 1.925195 5.522733 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.816549 -1.004776 7.405142 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.438112 -0.588825 6.051162 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.873489 6.838895 6.767628 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.357621 7.271635 5.336310 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.752497 4.055901 7.531967 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.238595 4.511545 6.033825 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.012516 1.751874 6.746476 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.647501 2.172786 5.334154 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.734910 -0.639796 6.053805 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.725366 4.591356 6.289256 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:17:59 103.762064 -4.41 +0.0000
+iter: 2 16:18:04 103.762110 -5.42 -4.03c +0.0000
+iter: 3 16:18:08 103.762272c -6.44 -4.06c +0.0000
+iter: 4 16:18:12 103.762334c -7.02 -4.16c +0.0000
+iter: 5 16:18:17 103.762327c -6.61 -4.26c +0.0000
+iter: 6 16:18:21 103.762353c -7.47c -4.61c +0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (-0.000000, 0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.344603
+Potential: +1888.158396
+External: +0.000000
+XC: -529.836620
+Entropy (-ST): -0.370861
+Local: +9.970611
+SIC: +0.000000
+--------------------------
+Free energy: +103.576923
+Extrapolated: +103.762353
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.22112 1.00000 -67.22112 1.00000
+ 1 -67.22034 1.00000 -67.22034 1.00000
+ 2 -67.19029 1.00000 -67.19029 1.00000
+ 3 -67.18970 1.00000 -67.18970 1.00000
+ 4 -67.08059 1.00000 -67.08059 1.00000
+ 5 -67.08043 1.00000 -67.08043 1.00000
+ 6 -67.08008 1.00000 -67.08008 1.00000
+ 7 -67.07952 1.00000 -67.07952 1.00000
+ 8 -67.07582 1.00000 -67.07582 1.00000
+ 9 -67.07526 1.00000 -67.07526 1.00000
+ 10 -67.07503 1.00000 -67.07503 1.00000
+ 11 -67.07496 1.00000 -67.07496 1.00000
+ 12 -67.06458 1.00000 -67.06458 1.00000
+ 13 -67.06338 1.00000 -67.06338 1.00000
+ 14 -67.06322 1.00000 -67.06322 1.00000
+ 15 -67.06310 1.00000 -67.06310 1.00000
+ 16 -67.05466 1.00000 -67.05466 1.00000
+ 17 -67.05464 1.00000 -67.05464 1.00000
+ 18 -67.05440 1.00000 -67.05440 1.00000
+ 19 -67.05380 1.00000 -67.05380 1.00000
+ 20 -67.02360 1.00000 -67.02360 1.00000
+ 21 -67.02220 1.00000 -67.02220 1.00000
+ 22 -67.02089 1.00000 -67.02089 1.00000
+ 23 -67.02080 1.00000 -67.02080 1.00000
+ 24 -67.01324 1.00000 -67.01324 1.00000
+ 25 -67.01266 1.00000 -67.01266 1.00000
+ 26 -67.00581 1.00000 -67.00581 1.00000
+ 27 -67.00578 1.00000 -67.00578 1.00000
+ 28 -67.00198 1.00000 -67.00198 1.00000
+ 29 -67.00188 1.00000 -67.00188 1.00000
+ 30 -67.00050 1.00000 -67.00050 1.00000
+ 31 -67.00028 1.00000 -67.00028 1.00000
+ 32 -66.96606 1.00000 -66.96606 1.00000
+ 33 -66.91977 1.00000 -66.91977 1.00000
+ 34 -66.91917 1.00000 -66.91917 1.00000
+ 35 -66.90824 1.00000 -66.90824 1.00000
+ 36 -66.80995 1.00000 -66.80995 1.00000
+ 37 -66.80923 1.00000 -66.80923 1.00000
+ 38 -66.76784 1.00000 -66.76784 1.00000
+ 39 -66.76719 1.00000 -66.76719 1.00000
+ 40 -66.74908 1.00000 -66.74908 1.00000
+ 41 -66.71026 1.00000 -66.71026 1.00000
+ 42 -66.71012 1.00000 -66.71012 1.00000
+ 43 -66.70999 1.00000 -66.70999 1.00000
+ 44 -66.70927 1.00000 -66.70927 1.00000
+ 45 -66.58087 1.00000 -66.58087 1.00000
+ 46 -66.58080 1.00000 -66.58080 1.00000
+ 47 -33.97920 1.00000 -33.97920 1.00000
+ 48 -33.97036 1.00000 -33.97036 1.00000
+ 49 -33.96260 1.00000 -33.96260 1.00000
+ 50 -33.95753 1.00000 -33.95753 1.00000
+ 51 -33.95484 1.00000 -33.95484 1.00000
+ 52 -33.94766 1.00000 -33.94766 1.00000
+ 53 -33.93780 1.00000 -33.93780 1.00000
+ 54 -33.93740 1.00000 -33.93740 1.00000
+ 55 -33.92549 1.00000 -33.92549 1.00000
+ 56 -33.91944 1.00000 -33.91944 1.00000
+ 57 -33.91336 1.00000 -33.91336 1.00000
+ 58 -33.91257 1.00000 -33.91257 1.00000
+ 59 -33.84467 1.00000 -33.84467 1.00000
+ 60 -33.84075 1.00000 -33.84075 1.00000
+ 61 -33.83445 1.00000 -33.83445 1.00000
+ 62 -33.83427 1.00000 -33.83427 1.00000
+ 63 -33.83269 1.00000 -33.83269 1.00000
+ 64 -33.83248 1.00000 -33.83248 1.00000
+ 65 -33.83148 1.00000 -33.83148 1.00000
+ 66 -33.82983 1.00000 -33.82983 1.00000
+ 67 -33.82777 1.00000 -33.82777 1.00000
+ 68 -33.82600 1.00000 -33.82600 1.00000
+ 69 -33.82206 1.00000 -33.82206 1.00000
+ 70 -33.82122 1.00000 -33.82122 1.00000
+ 71 -33.81827 1.00000 -33.81827 1.00000
+ 72 -33.81787 1.00000 -33.81787 1.00000
+ 73 -33.81776 1.00000 -33.81776 1.00000
+ 74 -33.81600 1.00000 -33.81600 1.00000
+ 75 -33.81496 1.00000 -33.81496 1.00000
+ 76 -33.81392 1.00000 -33.81392 1.00000
+ 77 -33.81344 1.00000 -33.81344 1.00000
+ 78 -33.81340 1.00000 -33.81340 1.00000
+ 79 -33.81125 1.00000 -33.81125 1.00000
+ 80 -33.80896 1.00000 -33.80896 1.00000
+ 81 -33.80462 1.00000 -33.80462 1.00000
+ 82 -33.80208 1.00000 -33.80208 1.00000
+ 83 -33.80189 1.00000 -33.80189 1.00000
+ 84 -33.80159 1.00000 -33.80159 1.00000
+ 85 -33.79971 1.00000 -33.79971 1.00000
+ 86 -33.79862 1.00000 -33.79862 1.00000
+ 87 -33.79796 1.00000 -33.79796 1.00000
+ 88 -33.79740 1.00000 -33.79740 1.00000
+ 89 -33.79678 1.00000 -33.79678 1.00000
+ 90 -33.79675 1.00000 -33.79675 1.00000
+ 91 -33.79405 1.00000 -33.79405 1.00000
+ 92 -33.79352 1.00000 -33.79352 1.00000
+ 93 -33.79319 1.00000 -33.79319 1.00000
+ 94 -33.79215 1.00000 -33.79215 1.00000
+ 95 -33.79136 1.00000 -33.79136 1.00000
+ 96 -33.78949 1.00000 -33.78949 1.00000
+ 97 -33.78797 1.00000 -33.78797 1.00000
+ 98 -33.78788 1.00000 -33.78788 1.00000
+ 99 -33.78737 1.00000 -33.78737 1.00000
+ 100 -33.78505 1.00000 -33.78505 1.00000
+ 101 -33.78461 1.00000 -33.78461 1.00000
+ 102 -33.78254 1.00000 -33.78254 1.00000
+ 103 -33.78230 1.00000 -33.78230 1.00000
+ 104 -33.78068 1.00000 -33.78068 1.00000
+ 105 -33.77718 1.00000 -33.77718 1.00000
+ 106 -33.77686 1.00000 -33.77686 1.00000
+ 107 -33.77660 1.00000 -33.77660 1.00000
+ 108 -33.77632 1.00000 -33.77632 1.00000
+ 109 -33.77572 1.00000 -33.77572 1.00000
+ 110 -33.77559 1.00000 -33.77559 1.00000
+ 111 -33.77447 1.00000 -33.77447 1.00000
+ 112 -33.77242 1.00000 -33.77242 1.00000
+ 113 -33.76617 1.00000 -33.76617 1.00000
+ 114 -33.76590 1.00000 -33.76590 1.00000
+ 115 -33.75999 1.00000 -33.75999 1.00000
+ 116 -33.75884 1.00000 -33.75884 1.00000
+ 117 -33.75604 1.00000 -33.75604 1.00000
+ 118 -33.75471 1.00000 -33.75471 1.00000
+ 119 -33.75265 1.00000 -33.75265 1.00000
+ 120 -33.75079 1.00000 -33.75079 1.00000
+ 121 -33.74876 1.00000 -33.74876 1.00000
+ 122 -33.74503 1.00000 -33.74503 1.00000
+ 123 -33.74318 1.00000 -33.74318 1.00000
+ 124 -33.73961 1.00000 -33.73961 1.00000
+ 125 -33.73872 1.00000 -33.73872 1.00000
+ 126 -33.73824 1.00000 -33.73824 1.00000
+ 127 -33.73698 1.00000 -33.73698 1.00000
+ 128 -33.73662 1.00000 -33.73662 1.00000
+ 129 -33.73648 1.00000 -33.73648 1.00000
+ 130 -33.73564 1.00000 -33.73564 1.00000
+ 131 -33.72944 1.00000 -33.72944 1.00000
+ 132 -33.72634 1.00000 -33.72634 1.00000
+ 133 -33.72408 1.00000 -33.72408 1.00000
+ 134 -33.72279 1.00000 -33.72279 1.00000
+ 135 -33.72255 1.00000 -33.72255 1.00000
+ 136 -33.71588 1.00000 -33.71588 1.00000
+ 137 -33.71206 1.00000 -33.71206 1.00000
+ 138 -33.71062 1.00000 -33.71062 1.00000
+ 139 -33.71024 1.00000 -33.71024 1.00000
+ 140 -33.70930 1.00000 -33.70930 1.00000
+ 141 -33.70245 1.00000 -33.70245 1.00000
+ 142 -33.69934 1.00000 -33.69934 1.00000
+ 143 -33.69578 1.00000 -33.69578 1.00000
+ 144 -33.69258 1.00000 -33.69258 1.00000
+ 145 -33.69070 1.00000 -33.69070 1.00000
+ 146 -33.66065 1.00000 -33.66065 1.00000
+ 147 -33.65857 1.00000 -33.65857 1.00000
+ 148 -33.65106 1.00000 -33.65106 1.00000
+ 149 -33.65096 1.00000 -33.65096 1.00000
+ 150 -33.65064 1.00000 -33.65064 1.00000
+ 151 -33.64876 1.00000 -33.64876 1.00000
+ 152 -33.64721 1.00000 -33.64721 1.00000
+ 153 -33.63794 1.00000 -33.63794 1.00000
+ 154 -33.63779 1.00000 -33.63779 1.00000
+ 155 -33.54774 1.00000 -33.54774 1.00000
+ 156 -33.54595 1.00000 -33.54595 1.00000
+ 157 -33.54370 1.00000 -33.54370 1.00000
+ 158 -33.54157 1.00000 -33.54157 1.00000
+ 159 -33.53625 1.00000 -33.53625 1.00000
+ 160 -33.53564 1.00000 -33.53564 1.00000
+ 161 -33.50526 1.00000 -33.50526 1.00000
+ 162 -33.50494 1.00000 -33.50494 1.00000
+ 163 -33.50360 1.00000 -33.50360 1.00000
+ 164 -33.50189 1.00000 -33.50189 1.00000
+ 165 -33.49832 1.00000 -33.49832 1.00000
+ 166 -33.49793 1.00000 -33.49793 1.00000
+ 167 -33.48693 1.00000 -33.48693 1.00000
+ 168 -33.48325 1.00000 -33.48325 1.00000
+ 169 -33.48207 1.00000 -33.48207 1.00000
+ 170 -33.45714 1.00000 -33.45714 1.00000
+ 171 -33.45677 1.00000 -33.45677 1.00000
+ 172 -33.45620 1.00000 -33.45620 1.00000
+ 173 -33.45615 1.00000 -33.45615 1.00000
+ 174 -33.45152 1.00000 -33.45152 1.00000
+ 175 -33.45001 1.00000 -33.45001 1.00000
+ 176 -33.44959 1.00000 -33.44959 1.00000
+ 177 -33.44903 1.00000 -33.44903 1.00000
+ 178 -33.42752 1.00000 -33.42752 1.00000
+ 179 -33.42669 1.00000 -33.42669 1.00000
+ 180 -33.42664 1.00000 -33.42664 1.00000
+ 181 -33.42611 1.00000 -33.42611 1.00000
+ 182 -33.33504 1.00000 -33.33504 1.00000
+ 183 -33.33495 1.00000 -33.33495 1.00000
+ 184 -33.32299 1.00000 -33.32299 1.00000
+ 185 -33.32085 1.00000 -33.32085 1.00000
+ 186 -33.29158 1.00000 -33.29158 1.00000
+ 187 -33.29136 1.00000 -33.29136 1.00000
+ 188 -14.54171 1.00000 -14.54171 1.00000
+ 189 -14.05816 1.00000 -14.05816 1.00000
+ 190 -14.05667 1.00000 -14.05667 1.00000
+ 191 -14.03415 1.00000 -14.03415 1.00000
+ 192 -14.00627 1.00000 -14.00627 1.00000
+ 193 -13.97129 1.00000 -13.97129 1.00000
+ 194 -13.95530 1.00000 -13.95530 1.00000
+ 195 -13.93796 1.00000 -13.93796 1.00000
+ 196 -13.90140 1.00000 -13.90140 1.00000
+ 197 -13.85836 1.00000 -13.85836 1.00000
+ 198 -13.82515 1.00000 -13.82515 1.00000
+ 199 -13.80526 1.00000 -13.80526 1.00000
+ 200 -13.75470 1.00000 -13.75470 1.00000
+ 201 -13.68847 1.00000 -13.68847 1.00000
+ 202 -13.65140 1.00000 -13.65140 1.00000
+ 203 -13.65000 1.00000 -13.65000 1.00000
+ 204 -13.64180 1.00000 -13.64180 1.00000
+ 205 -13.59865 1.00000 -13.59865 1.00000
+ 206 -13.56432 1.00000 -13.56432 1.00000
+ 207 -13.54319 1.00000 -13.54319 1.00000
+ 208 -13.54082 1.00000 -13.54082 1.00000
+ 209 -13.53511 1.00000 -13.53511 1.00000
+ 210 -13.50868 1.00000 -13.50868 1.00000
+ 211 -13.48541 1.00000 -13.48541 1.00000
+ 212 -13.47148 1.00000 -13.47148 1.00000
+ 213 -13.45562 1.00000 -13.45562 1.00000
+ 214 -13.42425 1.00000 -13.42425 1.00000
+ 215 -13.41925 1.00000 -13.41925 1.00000
+ 216 -13.40504 1.00000 -13.40504 1.00000
+ 217 -13.40359 1.00000 -13.40359 1.00000
+ 218 -13.40155 1.00000 -13.40155 1.00000
+ 219 -13.40136 1.00000 -13.40136 1.00000
+ 220 -13.39329 1.00000 -13.39329 1.00000
+ 221 -13.37525 1.00000 -13.37525 1.00000
+ 222 -13.36239 1.00000 -13.36239 1.00000
+ 223 -13.35220 1.00000 -13.35220 1.00000
+ 224 -13.33706 1.00000 -13.33706 1.00000
+ 225 -13.33243 1.00000 -13.33243 1.00000
+ 226 -13.31975 1.00000 -13.31975 1.00000
+ 227 -13.31875 1.00000 -13.31875 1.00000
+ 228 -13.29171 1.00000 -13.29171 1.00000
+ 229 -13.26904 1.00000 -13.26904 1.00000
+ 230 -13.22006 1.00000 -13.22006 1.00000
+ 231 -12.95770 1.00000 -12.95770 1.00000
+ 232 -12.94608 1.00000 -12.94608 1.00000
+ 233 -12.92303 1.00000 -12.92303 1.00000
+ 234 -12.80558 1.00000 -12.80557 1.00000
+ 235 -12.78314 1.00000 -12.78314 1.00000
+ 236 -11.67797 1.00000 -11.67797 1.00000
+ 237 0.26630 1.00000 0.26630 1.00000
+ 238 0.27190 1.00000 0.27190 1.00000
+ 239 0.27215 1.00000 0.27215 1.00000
+ 240 0.40761 1.00000 0.40761 1.00000
+ 241 0.72741 1.00000 0.72741 1.00000
+ 242 0.73711 1.00000 0.73711 1.00000
+ 243 0.75145 1.00000 0.75145 1.00000
+ 244 1.18261 1.00000 1.18261 1.00000
+ 245 1.18699 1.00000 1.18699 1.00000
+ 246 1.18822 1.00000 1.18822 1.00000
+ 247 1.19362 1.00000 1.19362 1.00000
+ 248 1.23109 1.00000 1.23109 1.00000
+ 249 1.32397 1.00000 1.32397 1.00000
+ 250 1.34611 1.00000 1.34611 1.00000
+ 251 1.35993 1.00000 1.35993 1.00000
+ 252 1.39689 1.00000 1.39689 1.00000
+ 253 1.39737 1.00000 1.39737 1.00000
+ 254 1.40618 1.00000 1.40618 1.00000
+ 255 1.42259 1.00000 1.42259 1.00000
+ 256 1.44268 1.00000 1.44268 1.00000
+ 257 1.44574 1.00000 1.44574 1.00000
+ 258 1.45890 1.00000 1.45890 1.00000
+ 259 1.46543 1.00000 1.46543 1.00000
+ 260 1.53509 1.00000 1.53509 1.00000
+ 261 1.55838 1.00000 1.55838 1.00000
+ 262 1.56120 1.00000 1.56120 1.00000
+ 263 1.56944 1.00000 1.56944 1.00000
+ 264 1.63102 1.00000 1.63102 1.00000
+ 265 1.67131 1.00000 1.67131 1.00000
+ 266 1.67173 1.00000 1.67173 1.00000
+ 267 1.68186 1.00000 1.68186 1.00000
+ 268 1.69459 1.00000 1.69459 1.00000
+ 269 1.78598 1.00000 1.78598 1.00000
+ 270 1.79181 1.00000 1.79181 1.00000
+ 271 1.97750 1.00000 1.97750 1.00000
+ 272 2.05405 1.00000 2.05405 1.00000
+ 273 2.07015 1.00000 2.07015 1.00000
+ 274 2.09048 1.00000 2.09048 1.00000
+ 275 2.10577 1.00000 2.10577 1.00000
+ 276 2.12860 1.00000 2.12860 1.00000
+ 277 2.24486 1.00000 2.24486 1.00000
+ 278 2.28326 1.00000 2.28326 1.00000
+ 279 2.33360 1.00000 2.33360 1.00000
+ 280 2.35680 1.00000 2.35680 1.00000
+ 281 2.39585 1.00000 2.39585 1.00000
+ 282 2.39949 1.00000 2.39949 1.00000
+ 283 2.40520 1.00000 2.40520 1.00000
+ 284 2.40637 1.00000 2.40637 1.00000
+ 285 2.52461 1.00000 2.52461 1.00000
+ 286 2.53758 1.00000 2.53758 1.00000
+ 287 2.61980 1.00000 2.61980 1.00000
+ 288 2.62133 1.00000 2.62133 1.00000
+ 289 2.68579 1.00000 2.68579 1.00000
+ 290 2.69020 1.00000 2.69020 1.00000
+ 291 2.73555 1.00000 2.73555 1.00000
+ 292 2.75153 1.00000 2.75153 1.00000
+ 293 2.89751 1.00000 2.89751 1.00000
+ 294 2.90779 1.00000 2.90779 1.00000
+ 295 2.92547 1.00000 2.92547 1.00000
+ 296 2.96510 1.00000 2.96510 1.00000
+ 297 3.02642 1.00000 3.02642 1.00000
+ 298 3.11731 1.00000 3.11731 1.00000
+ 299 3.22107 1.00000 3.22107 1.00000
+ 300 3.26675 1.00000 3.26675 1.00000
+ 301 3.31477 1.00000 3.31477 1.00000
+ 302 3.32910 1.00000 3.32910 1.00000
+ 303 3.43075 1.00000 3.43075 1.00000
+ 304 3.44978 1.00000 3.44978 1.00000
+ 305 3.47757 1.00000 3.47757 1.00000
+ 306 3.51594 1.00000 3.51594 1.00000
+ 307 3.64950 1.00000 3.64950 1.00000
+ 308 3.84223 1.00000 3.84223 1.00000
+ 309 3.87870 1.00000 3.87870 1.00000
+ 310 3.93904 1.00000 3.93904 1.00000
+ 311 3.95517 1.00000 3.95517 1.00000
+ 312 3.97357 1.00000 3.97357 1.00000
+ 313 3.99001 1.00000 3.99001 1.00000
+ 314 4.00523 1.00000 4.00523 1.00000
+ 315 4.02110 1.00000 4.02110 1.00000
+ 316 4.03218 1.00000 4.03218 1.00000
+ 317 4.03404 1.00000 4.03404 1.00000
+ 318 4.11061 1.00000 4.11061 1.00000
+ 319 4.11547 1.00000 4.11547 1.00000
+ 320 4.13073 1.00000 4.13073 1.00000
+ 321 4.13773 1.00000 4.13773 1.00000
+ 322 4.16870 1.00000 4.16870 1.00000
+ 323 4.17081 1.00000 4.17081 1.00000
+ 324 4.17930 1.00000 4.17930 1.00000
+ 325 4.18283 1.00000 4.18283 1.00000
+ 326 4.19120 1.00000 4.19120 1.00000
+ 327 4.20078 1.00000 4.20078 1.00000
+ 328 4.22963 1.00000 4.22963 1.00000
+ 329 4.24288 1.00000 4.24288 1.00000
+ 330 4.24405 1.00000 4.24405 1.00000
+ 331 4.24956 1.00000 4.24956 1.00000
+ 332 4.28305 1.00000 4.28305 1.00000
+ 333 4.30108 1.00000 4.30108 1.00000
+ 334 4.31286 1.00000 4.31286 1.00000
+ 335 4.32217 1.00000 4.32217 1.00000
+ 336 4.34451 1.00000 4.34451 1.00000
+ 337 4.34958 1.00000 4.34958 1.00000
+ 338 4.38705 1.00000 4.38705 1.00000
+ 339 4.39375 1.00000 4.39375 1.00000
+ 340 4.39541 1.00000 4.39541 1.00000
+ 341 4.41799 1.00000 4.41799 1.00000
+ 342 4.46345 1.00000 4.46345 1.00000
+ 343 4.46732 1.00000 4.46732 1.00000
+ 344 4.50665 1.00000 4.50665 1.00000
+ 345 4.50824 1.00000 4.50824 1.00000
+ 346 4.52557 1.00000 4.52557 1.00000
+ 347 4.54661 1.00000 4.54661 1.00000
+ 348 4.57831 1.00000 4.57831 1.00000
+ 349 4.58830 1.00000 4.58830 1.00000
+ 350 4.61694 1.00000 4.61694 1.00000
+ 351 4.64484 1.00000 4.64484 1.00000
+ 352 4.65664 1.00000 4.65664 1.00000
+ 353 4.66647 1.00000 4.66647 1.00000
+ 354 4.70734 1.00000 4.70734 1.00000
+ 355 4.72820 1.00000 4.72820 1.00000
+ 356 4.74246 1.00000 4.74246 1.00000
+ 357 4.78125 1.00000 4.78125 1.00000
+ 358 4.79757 1.00000 4.79757 1.00000
+ 359 4.79762 1.00000 4.79762 1.00000
+ 360 4.79775 1.00000 4.79775 1.00000
+ 361 4.83334 1.00000 4.83334 1.00000
+ 362 4.84334 1.00000 4.84334 1.00000
+ 363 4.87724 1.00000 4.87724 1.00000
+ 364 4.88061 1.00000 4.88061 1.00000
+ 365 4.90744 1.00000 4.90744 1.00000
+ 366 4.90821 1.00000 4.90821 1.00000
+ 367 4.93519 1.00000 4.93519 1.00000
+ 368 4.97767 1.00000 4.97767 1.00000
+ 369 5.02897 1.00000 5.02897 1.00000
+ 370 5.03327 1.00000 5.03327 1.00000
+ 371 5.10372 1.00000 5.10372 1.00000
+ 372 5.12603 1.00000 5.12603 1.00000
+ 373 5.16012 1.00000 5.16012 1.00000
+ 374 5.22581 1.00000 5.22581 1.00000
+ 375 5.24137 1.00000 5.24137 1.00000
+ 376 5.25517 1.00000 5.25517 1.00000
+ 377 5.30715 1.00000 5.30715 1.00000
+ 378 5.30923 1.00000 5.30923 1.00000
+ 379 5.35709 1.00000 5.35709 1.00000
+ 380 5.36994 1.00000 5.36994 1.00000
+ 381 7.38425 0.78643 7.38425 0.78643
+ 382 7.45694 0.64029 7.45694 0.64029
+ 383 7.48508 0.57328 7.48508 0.57328
+ 384 8.79797 0.00000 8.79797 0.00000
+ 385 11.73615 0.00000 11.73615 0.00000
+ 386 11.78230 0.00000 11.78230 0.00000
+ 387 12.34061 0.00000 12.34061 0.00000
+ 388 12.43911 0.00000 12.43911 0.00000
+ 389 12.47361 0.00000 12.47361 0.00000
+ 390 12.51835 0.00000 12.51835 0.00000
+ 391 12.57857 0.00000 12.57857 0.00000
+ 392 12.58468 0.00000 12.58468 0.00000
+ 393 12.68175 0.00000 12.68175 0.00000
+ 394 12.73276 0.00000 12.73276 0.00000
+ 395 12.75072 0.00000 12.75072 0.00000
+ 396 12.88361 0.00000 12.88361 0.00000
+ 397 13.10513 0.00000 13.10513 0.00000
+ 398 13.16413 0.00000 13.16413 0.00000
+ 399 13.26294 0.00000 13.26294 0.00000
+ 400 13.37343 0.00000 13.37343 0.00000
+ 401 13.90722 0.00000 13.90722 0.00000
+ 402 13.96231 0.00000 13.96231 0.00000
+ 403 14.01257 0.00000 14.01257 0.00000
+ 404 14.04181 0.00000 14.04181 0.00000
+ 405 14.13857 0.00000 14.13857 0.00000
+ 406 14.16136 0.00000 14.16136 0.00000
+ 407 14.25894 0.00000 14.25894 0.00000
+ 408 14.54012 0.00000 14.54012 0.00000
+ 409 14.55015 0.00000 14.55015 0.00000
+ 410 14.56086 0.00000 14.56086 0.00000
+ 411 14.59533 0.00000 14.59533 0.00000
+ 412 14.69279 0.00000 14.69279 0.00000
+ 413 14.69752 0.00000 14.69752 0.00000
+ 414 14.73056 0.00000 14.73056 0.00000
+ 415 14.76420 0.00000 14.76420 0.00000
+ 416 14.99119 0.00000 14.99119 0.00000
+ 417 14.99841 0.00000 14.99841 0.00000
+ 418 15.01130 0.00000 15.01130 0.00000
+ 419 15.14486 0.00000 15.14486 0.00000
+ 420 15.23784 0.00000 15.23784 0.00000
+ 421 15.33555 0.00000 15.33555 0.00000
+ 422 15.33600 0.00000 15.33600 0.00000
+ 423 15.41433 0.00000 15.41433 0.00000
+ 424 15.50609 0.00000 15.50609 0.00000
+ 425 15.55384 0.00000 15.55384 0.00000
+ 426 15.60633 0.00000 15.60633 0.00000
+ 427 15.60785 0.00000 15.60785 0.00000
+ 428 15.67989 0.00000 15.67989 0.00000
+ 429 15.70736 0.00000 15.70736 0.00000
+ 430 15.71302 0.00000 15.71302 0.00000
+ 431 15.72373 0.00000 15.72373 0.00000
+ 432 15.76656 0.00000 15.76656 0.00000
+ 433 15.85604 0.00000 15.85604 0.00000
+ 434 15.96196 0.00000 15.96196 0.00000
+ 435 16.07782 0.00000 16.07782 0.00000
+ 436 16.21449 0.00000 16.21449 0.00000
+ 437 16.31454 0.00000 16.31454 0.00000
+ 438 16.34699 0.00000 16.34699 0.00000
+ 439 16.35381 0.00000 16.35381 0.00000
+ 440 16.40387 0.00000 16.40387 0.00000
+ 441 16.41353 0.00000 16.41353 0.00000
+ 442 16.44639 0.00000 16.44639 0.00000
+ 443 16.63784 0.00000 16.63784 0.00000
+ 444 16.65175 0.00000 16.65175 0.00000
+ 445 16.67649 0.00000 16.67649 0.00000
+ 446 16.84515 0.00000 16.84515 0.00000
+ 447 16.86844 0.00000 16.86844 0.00000
+ 448 16.87772 0.00000 16.87772 0.00000
+ 449 16.90053 0.00000 16.90053 0.00000
+ 450 17.00121 0.00000 17.00121 0.00000
+ 451 17.02387 0.00000 17.02387 0.00000
+ 452 17.06170 0.00000 17.06170 0.00000
+ 453 17.08281 0.00000 17.08281 0.00000
+ 454 17.14604 0.00000 17.14604 0.00000
+ 455 17.16234 0.00000 17.16234 0.00000
+ 456 17.17763 0.00000 17.17763 0.00000
+ 457 17.24301 0.00000 17.24301 0.00000
+ 458 17.29544 0.00000 17.29544 0.00000
+ 459 17.32948 0.00000 17.32948 0.00000
+ 460 17.39687 0.00000 17.39687 0.00000
+ 461 17.47164 0.00000 17.47164 0.00000
+ 462 17.51455 0.00000 17.51455 0.00000
+ 463 17.51541 0.00000 17.51541 0.00000
+
+Fermi level: 7.51460
+
+Gap: 1.313 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01571 -0.03124 -0.00617
+ 1 Mg 0.00694 0.00117 -0.00383
+ 2 Mg 0.00504 0.03475 -0.00529
+ 3 Mg -0.00066 -0.00011 0.00036
+ 4 Mg 0.00658 -0.04105 0.01597
+ 5 Mg 0.01679 -0.05113 -0.00129
+ 6 Mg -0.00131 -0.01378 0.01897
+ 7 Mg -0.00933 -0.00158 0.00515
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.00830 0.02413 -0.01915
+ 10 Mg -0.00350 0.05337 -0.00605
+ 11 Mg 0.00741 -0.01055 0.00454
+ 12 Mg -0.00214 -0.00036 0.00118
+ 13 Mg 0.00000 0.00000 -0.00000
+ 14 Mg -0.00074 0.00329 -0.00033
+ 15 Mg 0.00850 0.00577 0.00139
+ 16 Mg 0.02613 -0.01831 0.00014
+ 17 Mg 0.01986 -0.01021 0.00729
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.01986 0.01021 -0.00729
+ 20 Mg 0.00720 -0.00681 0.01096
+ 21 Mg 0.00456 -0.00356 -0.00860
+ 22 Mg -0.02034 0.03873 -0.00837
+ 23 Mg 0.00273 -0.01134 0.00712
+ 24 Mg -0.00273 0.01134 -0.00712
+ 25 Mg 0.02034 -0.03873 0.00837
+ 26 Mg -0.00456 0.00356 0.00860
+ 27 Mg -0.00720 0.00681 -0.01096
+ 28 Mg 0.00933 0.00158 -0.00515
+ 29 Mg 0.00131 0.01378 -0.01897
+ 30 Mg 0.00000 0.00000 -0.00000
+ 31 Mg -0.02613 0.01831 -0.00014
+ 32 Mg -0.00850 -0.00577 -0.00139
+ 33 Mg 0.00074 -0.00329 0.00033
+ 34 Mg 0.00214 0.00036 -0.00118
+ 35 Mg -0.00741 0.01055 -0.00454
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg 0.00350 -0.05337 0.00605
+ 38 Mg -0.00830 -0.02413 0.01915
+ 39 Mg -0.00694 -0.00117 0.00383
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.01679 0.05113 0.00129
+ 42 Mg -0.00658 0.04105 -0.01597
+ 43 Mg 0.00066 0.00011 -0.00036
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.00504 -0.03475 0.00529
+ 46 Mg -0.01571 0.03124 0.00617
+ 47 O 0.00000 -0.00000 0.00000
+ 48 O -0.00478 -0.00016 0.02792
+ 49 O -0.03657 -0.00066 -0.01814
+ 50 O -0.00080 -0.01287 -0.00030
+ 51 O 0.02112 -0.00176 0.00862
+ 52 O 0.03657 0.00066 0.01814
+ 53 O -0.02642 -0.01599 0.01035
+ 54 O 0.00478 0.00016 -0.02792
+ 55 O -0.00550 -0.00762 -0.00375
+ 56 O -0.02584 0.00716 0.01850
+ 57 O -0.02112 0.00176 -0.00862
+ 58 O -0.01168 -0.01609 -0.02598
+ 59 O 0.00080 0.01287 0.00030
+ 60 O 0.01182 0.03348 -0.00418
+ 61 O 0.01160 0.01607 0.02603
+ 62 O -0.00161 0.02532 0.00483
+ 63 O 0.00919 0.00279 -0.00452
+ 64 O -0.00157 0.00643 0.00765
+ 65 O -0.02554 -0.00497 -0.01118
+ 66 O -0.00748 -0.00683 -0.01565
+ 67 O 0.00904 0.00030 -0.00554
+ 68 O -0.01236 0.00039 -0.02227
+ 69 O -0.02360 -0.00944 -0.01468
+ 70 O 0.01786 -0.02846 -0.01221
+ 71 O -0.00342 0.01216 0.00263
+ 72 O -0.00474 0.00628 -0.00665
+ 73 O -0.00204 0.00511 0.02884
+ 74 O -0.00343 -0.00610 0.04023
+ 75 O -0.00904 -0.00030 0.00554
+ 76 O 0.00748 0.00683 0.01565
+ 77 O 0.00157 -0.00643 -0.00765
+ 78 O -0.00919 -0.00279 0.00452
+ 79 O 0.00161 -0.02532 -0.00483
+ 80 O 0.00298 0.00583 -0.02192
+ 81 O 0.00204 -0.00511 -0.02884
+ 82 O 0.00474 -0.00628 0.00665
+ 83 O -0.01786 0.02846 0.01221
+ 84 O 0.02360 0.00944 0.01468
+ 85 O 0.01236 -0.00039 0.02227
+ 86 O 0.02584 -0.00716 -0.01850
+ 87 O 0.00550 0.00762 0.00375
+ 88 O 0.00343 0.00610 -0.04023
+ 89 O 0.02642 0.01599 -0.01035
+ 90 O -0.01160 -0.01607 -0.02603
+ 91 O -0.01182 -0.03348 0.00418
+ 92 O -0.00298 -0.00583 0.02192
+ 93 O 0.01168 0.01609 0.02598
+ 94 O 0.02554 0.00497 0.01118
+ 95 O 0.00342 -0.01216 -0.00263
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg OOMg
+ Mg OMg MgOMg Mg
+ OMO O O MO O
+ OMgOg OOMgMg MgO
+ O Mg MOMg MggO
+ OMgOgO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.259638 0.139683 7.863624 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.563295 -2.176381 7.108032 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.168652 5.239068 7.778378 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.441331 2.904520 7.118341 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.908016 0.157882 7.798093 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712272 0.606008 6.366396 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.581530 -2.222133 7.115366 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.034804 -1.737223 5.673746 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.055811 5.250767 7.925383 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.536911 5.648171 6.416468 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.723152 2.913983 7.053238 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.817386 3.348048 5.669785 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.498132 0.475064 6.482052 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.897971 1.089643 4.972738 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.821983 1.404250 3.548349 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.164731 -1.785493 5.689304 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.008555 -0.829166 2.850135 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.548179 5.603241 6.331463 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.044893 6.042152 4.943843 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.525946 6.541061 3.532180 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.240231 3.339447 5.663678 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg -0.802780 4.214011 2.875760 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg 5.963396 1.012397 5.007259 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 3.392557 1.511305 3.595595 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 0.889271 1.950216 2.207975 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 5.121372 -0.877436 2.865693 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 2.574646 -0.392525 1.424073 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg -0.000000 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.259434 6.149208 4.991089 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.539479 6.463814 3.566701 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.060682 7.078394 2.057387 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.254836 4.205410 2.869653 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.714299 4.639475 1.486201 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg -0.859363 5.084058 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.974361 1.905286 2.122971 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.493262 2.302690 0.614055 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.719470 -0.438277 1.431407 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.156176 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.149723 6.947449 2.173043 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.529434 7.395576 0.741345 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.878782 4.648938 1.421097 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.606102 2.314390 0.761061 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.697088 7.413775 0.675814 ( 0.0000, 0.0000, 0.0000)
+ 47 O 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.307380 -0.204847 4.635649 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304862 7.714631 3.907759 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.681869 5.090283 4.657435 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.137426 2.617207 3.918243 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.867411 -0.161173 4.631680 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.795014 0.281053 3.204328 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.869929 7.758305 3.903789 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.874758 8.142698 2.488158 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.252782 8.558787 1.133800 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.699976 4.936251 4.621195 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.083555 5.380834 3.203326 ( 0.0000, 0.0000, 0.0000)
+ 59 O -0.244419 2.463175 3.882004 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.677496 3.043157 2.504484 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.190912 3.497321 1.009668 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.723464 0.312437 3.217585 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.859440 0.716866 1.767749 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.878990 1.154532 0.356143 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.700520 8.192790 2.484767 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.891808 8.629793 1.026883 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.725655 6.401973 8.191147 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.712823 5.629355 3.014854 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.756690 5.842949 1.712565 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.973870 6.236767 0.396337 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.712285 2.962949 2.249748 ( 0.0000, 0.0000, 0.0000)
+ 72 O 0.013468 3.490066 1.093007 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.622425 1.275810 8.246596 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.309966 0.713963 1.773496 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.711796 1.151485 0.348292 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.329259 -1.076335 7.512556 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.441539 6.398926 8.183296 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.296890 6.836591 6.771690 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.713986 7.241020 5.321853 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.425133 5.802552 1.791867 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.815026 6.277648 0.292843 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.423982 4.063392 7.446431 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.536419 1.316691 8.143102 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.194141 1.710509 6.826873 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.724628 1.924103 5.524585 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.815331 -1.005330 7.405638 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.437308 -0.589241 6.051280 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.872515 6.839495 6.765942 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.357564 7.272404 5.335110 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.753462 4.056137 7.529770 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.240046 4.510300 6.034954 ( 0.0000, 0.0000, 0.0000)
+ 92 O 0.012317 1.750905 6.747572 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.646104 2.172623 5.336113 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.736931 -0.639333 6.054672 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.725166 4.590508 6.289691 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:18:28 103.759322 -4.50 +0.0000
+iter: 2 16:18:33 103.759586 -5.50 -3.96 +0.0000
+iter: 3 16:18:37 103.760153c -6.41 -4.01c +0.0000
+iter: 4 16:18:41 103.760188c -7.26 -4.18c -0.0000
+iter: 5 16:18:46 103.760211c -6.86 -4.27c +0.0000
+iter: 6 16:18:50 103.760244c -8.07c -4.63c +0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -356135.072523)
+
+Kinetic: -1264.359964
+Potential: +1888.162723
+External: +0.000000
+XC: -529.835914
+Entropy (-ST): -0.370187
+Local: +9.978492
+SIC: +0.000000
+--------------------------
+Free energy: +103.575151
+Extrapolated: +103.760244
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.22035 1.00000 -67.22035 1.00000
+ 1 -67.21957 1.00000 -67.21957 1.00000
+ 2 -67.19144 1.00000 -67.19144 1.00000
+ 3 -67.19086 1.00000 -67.19086 1.00000
+ 4 -67.07770 1.00000 -67.07770 1.00000
+ 5 -67.07758 1.00000 -67.07758 1.00000
+ 6 -67.07724 1.00000 -67.07724 1.00000
+ 7 -67.07667 1.00000 -67.07667 1.00000
+ 8 -67.06996 1.00000 -67.06996 1.00000
+ 9 -67.06929 1.00000 -67.06929 1.00000
+ 10 -67.06904 1.00000 -67.06904 1.00000
+ 11 -67.06898 1.00000 -67.06898 1.00000
+ 12 -67.06626 1.00000 -67.06626 1.00000
+ 13 -67.06512 1.00000 -67.06512 1.00000
+ 14 -67.06496 1.00000 -67.06496 1.00000
+ 15 -67.06484 1.00000 -67.06484 1.00000
+ 16 -67.05485 1.00000 -67.05485 1.00000
+ 17 -67.05484 1.00000 -67.05484 1.00000
+ 18 -67.05461 1.00000 -67.05461 1.00000
+ 19 -67.05401 1.00000 -67.05401 1.00000
+ 20 -67.02211 1.00000 -67.02211 1.00000
+ 21 -67.02064 1.00000 -67.02064 1.00000
+ 22 -67.01927 1.00000 -67.01927 1.00000
+ 23 -67.01918 1.00000 -67.01918 1.00000
+ 24 -67.01209 1.00000 -67.01209 1.00000
+ 25 -67.01135 1.00000 -67.01135 1.00000
+ 26 -67.01081 1.00000 -67.01081 1.00000
+ 27 -67.01054 1.00000 -67.01054 1.00000
+ 28 -67.00657 1.00000 -67.00657 1.00000
+ 29 -67.00654 1.00000 -67.00654 1.00000
+ 30 -67.00510 1.00000 -67.00510 1.00000
+ 31 -67.00480 1.00000 -67.00480 1.00000
+ 32 -66.97378 1.00000 -66.97378 1.00000
+ 33 -66.92332 1.00000 -66.92332 1.00000
+ 34 -66.92272 1.00000 -66.92272 1.00000
+ 35 -66.91049 1.00000 -66.91049 1.00000
+ 36 -66.79607 1.00000 -66.79607 1.00000
+ 37 -66.79535 1.00000 -66.79535 1.00000
+ 38 -66.77205 1.00000 -66.77205 1.00000
+ 39 -66.77141 1.00000 -66.77141 1.00000
+ 40 -66.75606 1.00000 -66.75606 1.00000
+ 41 -66.71595 1.00000 -66.71595 1.00000
+ 42 -66.71581 1.00000 -66.71581 1.00000
+ 43 -66.71567 1.00000 -66.71567 1.00000
+ 44 -66.71495 1.00000 -66.71495 1.00000
+ 45 -66.57011 1.00000 -66.57011 1.00000
+ 46 -66.57003 1.00000 -66.57003 1.00000
+ 47 -33.97884 1.00000 -33.97884 1.00000
+ 48 -33.96975 1.00000 -33.96975 1.00000
+ 49 -33.96196 1.00000 -33.96196 1.00000
+ 50 -33.95739 1.00000 -33.95739 1.00000
+ 51 -33.95390 1.00000 -33.95390 1.00000
+ 52 -33.94694 1.00000 -33.94694 1.00000
+ 53 -33.93881 1.00000 -33.93881 1.00000
+ 54 -33.93824 1.00000 -33.93824 1.00000
+ 55 -33.92627 1.00000 -33.92627 1.00000
+ 56 -33.92023 1.00000 -33.92023 1.00000
+ 57 -33.91431 1.00000 -33.91431 1.00000
+ 58 -33.91371 1.00000 -33.91371 1.00000
+ 59 -33.84235 1.00000 -33.84235 1.00000
+ 60 -33.83781 1.00000 -33.83781 1.00000
+ 61 -33.83161 1.00000 -33.83161 1.00000
+ 62 -33.82967 1.00000 -33.82967 1.00000
+ 63 -33.82960 1.00000 -33.82960 1.00000
+ 64 -33.82893 1.00000 -33.82893 1.00000
+ 65 -33.82830 1.00000 -33.82830 1.00000
+ 66 -33.82646 1.00000 -33.82646 1.00000
+ 67 -33.82513 1.00000 -33.82513 1.00000
+ 68 -33.82315 1.00000 -33.82315 1.00000
+ 69 -33.82291 1.00000 -33.82291 1.00000
+ 70 -33.82045 1.00000 -33.82045 1.00000
+ 71 -33.81797 1.00000 -33.81797 1.00000
+ 72 -33.81591 1.00000 -33.81591 1.00000
+ 73 -33.81426 1.00000 -33.81426 1.00000
+ 74 -33.81304 1.00000 -33.81304 1.00000
+ 75 -33.81235 1.00000 -33.81235 1.00000
+ 76 -33.81192 1.00000 -33.81192 1.00000
+ 77 -33.81145 1.00000 -33.81145 1.00000
+ 78 -33.81028 1.00000 -33.81028 1.00000
+ 79 -33.80891 1.00000 -33.80891 1.00000
+ 80 -33.80660 1.00000 -33.80660 1.00000
+ 81 -33.80426 1.00000 -33.80426 1.00000
+ 82 -33.80112 1.00000 -33.80112 1.00000
+ 83 -33.80099 1.00000 -33.80099 1.00000
+ 84 -33.79943 1.00000 -33.79943 1.00000
+ 85 -33.79763 1.00000 -33.79763 1.00000
+ 86 -33.79741 1.00000 -33.79741 1.00000
+ 87 -33.79725 1.00000 -33.79725 1.00000
+ 88 -33.79675 1.00000 -33.79675 1.00000
+ 89 -33.79615 1.00000 -33.79615 1.00000
+ 90 -33.79343 1.00000 -33.79343 1.00000
+ 91 -33.79308 1.00000 -33.79308 1.00000
+ 92 -33.79304 1.00000 -33.79304 1.00000
+ 93 -33.79270 1.00000 -33.79270 1.00000
+ 94 -33.79206 1.00000 -33.79206 1.00000
+ 95 -33.79141 1.00000 -33.79141 1.00000
+ 96 -33.78863 1.00000 -33.78863 1.00000
+ 97 -33.78836 1.00000 -33.78836 1.00000
+ 98 -33.78732 1.00000 -33.78732 1.00000
+ 99 -33.78642 1.00000 -33.78642 1.00000
+ 100 -33.78465 1.00000 -33.78465 1.00000
+ 101 -33.78428 1.00000 -33.78428 1.00000
+ 102 -33.78325 1.00000 -33.78325 1.00000
+ 103 -33.78304 1.00000 -33.78304 1.00000
+ 104 -33.77988 1.00000 -33.77988 1.00000
+ 105 -33.77680 1.00000 -33.77680 1.00000
+ 106 -33.77591 1.00000 -33.77591 1.00000
+ 107 -33.77566 1.00000 -33.77566 1.00000
+ 108 -33.77562 1.00000 -33.77562 1.00000
+ 109 -33.77554 1.00000 -33.77554 1.00000
+ 110 -33.77447 1.00000 -33.77447 1.00000
+ 111 -33.77405 1.00000 -33.77405 1.00000
+ 112 -33.77188 1.00000 -33.77188 1.00000
+ 113 -33.76929 1.00000 -33.76929 1.00000
+ 114 -33.76903 1.00000 -33.76903 1.00000
+ 115 -33.75911 1.00000 -33.75911 1.00000
+ 116 -33.75831 1.00000 -33.75831 1.00000
+ 117 -33.75780 1.00000 -33.75780 1.00000
+ 118 -33.75472 1.00000 -33.75472 1.00000
+ 119 -33.75205 1.00000 -33.75205 1.00000
+ 120 -33.75000 1.00000 -33.75000 1.00000
+ 121 -33.74823 1.00000 -33.74823 1.00000
+ 122 -33.74625 1.00000 -33.74625 1.00000
+ 123 -33.74497 1.00000 -33.74497 1.00000
+ 124 -33.74307 1.00000 -33.74307 1.00000
+ 125 -33.74193 1.00000 -33.74193 1.00000
+ 126 -33.74126 1.00000 -33.74126 1.00000
+ 127 -33.74062 1.00000 -33.74062 1.00000
+ 128 -33.74001 1.00000 -33.74001 1.00000
+ 129 -33.73991 1.00000 -33.73991 1.00000
+ 130 -33.73792 1.00000 -33.73792 1.00000
+ 131 -33.73072 1.00000 -33.73072 1.00000
+ 132 -33.72749 1.00000 -33.72749 1.00000
+ 133 -33.72479 1.00000 -33.72479 1.00000
+ 134 -33.72379 1.00000 -33.72379 1.00000
+ 135 -33.72324 1.00000 -33.72324 1.00000
+ 136 -33.71540 1.00000 -33.71540 1.00000
+ 137 -33.71534 1.00000 -33.71534 1.00000
+ 138 -33.71417 1.00000 -33.71417 1.00000
+ 139 -33.71384 1.00000 -33.71384 1.00000
+ 140 -33.71293 1.00000 -33.71293 1.00000
+ 141 -33.70785 1.00000 -33.70785 1.00000
+ 142 -33.70642 1.00000 -33.70642 1.00000
+ 143 -33.69916 1.00000 -33.69916 1.00000
+ 144 -33.69886 1.00000 -33.69886 1.00000
+ 145 -33.69709 1.00000 -33.69709 1.00000
+ 146 -33.66377 1.00000 -33.66377 1.00000
+ 147 -33.66165 1.00000 -33.66165 1.00000
+ 148 -33.65459 1.00000 -33.65459 1.00000
+ 149 -33.65429 1.00000 -33.65429 1.00000
+ 150 -33.65319 1.00000 -33.65319 1.00000
+ 151 -33.65119 1.00000 -33.65119 1.00000
+ 152 -33.65023 1.00000 -33.65023 1.00000
+ 153 -33.63994 1.00000 -33.63994 1.00000
+ 154 -33.63958 1.00000 -33.63958 1.00000
+ 155 -33.53418 1.00000 -33.53418 1.00000
+ 156 -33.53222 1.00000 -33.53222 1.00000
+ 157 -33.53073 1.00000 -33.53073 1.00000
+ 158 -33.52854 1.00000 -33.52854 1.00000
+ 159 -33.52260 1.00000 -33.52260 1.00000
+ 160 -33.52183 1.00000 -33.52183 1.00000
+ 161 -33.50932 1.00000 -33.50932 1.00000
+ 162 -33.50908 1.00000 -33.50908 1.00000
+ 163 -33.50793 1.00000 -33.50793 1.00000
+ 164 -33.50624 1.00000 -33.50624 1.00000
+ 165 -33.50233 1.00000 -33.50233 1.00000
+ 166 -33.50194 1.00000 -33.50194 1.00000
+ 167 -33.49398 1.00000 -33.49398 1.00000
+ 168 -33.49012 1.00000 -33.49012 1.00000
+ 169 -33.48879 1.00000 -33.48879 1.00000
+ 170 -33.46267 1.00000 -33.46267 1.00000
+ 171 -33.46228 1.00000 -33.46228 1.00000
+ 172 -33.46170 1.00000 -33.46170 1.00000
+ 173 -33.46166 1.00000 -33.46166 1.00000
+ 174 -33.45717 1.00000 -33.45717 1.00000
+ 175 -33.45566 1.00000 -33.45566 1.00000
+ 176 -33.45524 1.00000 -33.45524 1.00000
+ 177 -33.45467 1.00000 -33.45467 1.00000
+ 178 -33.43323 1.00000 -33.43323 1.00000
+ 179 -33.43240 1.00000 -33.43240 1.00000
+ 180 -33.43233 1.00000 -33.43233 1.00000
+ 181 -33.43180 1.00000 -33.43180 1.00000
+ 182 -33.32433 1.00000 -33.32433 1.00000
+ 183 -33.32425 1.00000 -33.32425 1.00000
+ 184 -33.31239 1.00000 -33.31239 1.00000
+ 185 -33.31033 1.00000 -33.31033 1.00000
+ 186 -33.28102 1.00000 -33.28102 1.00000
+ 187 -33.28079 1.00000 -33.28079 1.00000
+ 188 -14.54182 1.00000 -14.54182 1.00000
+ 189 -14.05744 1.00000 -14.05744 1.00000
+ 190 -14.05598 1.00000 -14.05598 1.00000
+ 191 -14.03331 1.00000 -14.03331 1.00000
+ 192 -14.00647 1.00000 -14.00647 1.00000
+ 193 -13.97020 1.00000 -13.97020 1.00000
+ 194 -13.95560 1.00000 -13.95560 1.00000
+ 195 -13.94082 1.00000 -13.94082 1.00000
+ 196 -13.90389 1.00000 -13.90389 1.00000
+ 197 -13.85712 1.00000 -13.85712 1.00000
+ 198 -13.82467 1.00000 -13.82467 1.00000
+ 199 -13.80397 1.00000 -13.80397 1.00000
+ 200 -13.75362 1.00000 -13.75362 1.00000
+ 201 -13.68981 1.00000 -13.68981 1.00000
+ 202 -13.65080 1.00000 -13.65080 1.00000
+ 203 -13.65069 1.00000 -13.65069 1.00000
+ 204 -13.64204 1.00000 -13.64204 1.00000
+ 205 -13.59869 1.00000 -13.59869 1.00000
+ 206 -13.56416 1.00000 -13.56416 1.00000
+ 207 -13.54284 1.00000 -13.54284 1.00000
+ 208 -13.54042 1.00000 -13.54042 1.00000
+ 209 -13.53380 1.00000 -13.53380 1.00000
+ 210 -13.50945 1.00000 -13.50945 1.00000
+ 211 -13.48755 1.00000 -13.48755 1.00000
+ 212 -13.47022 1.00000 -13.47022 1.00000
+ 213 -13.45467 1.00000 -13.45467 1.00000
+ 214 -13.42656 1.00000 -13.42656 1.00000
+ 215 -13.41803 1.00000 -13.41803 1.00000
+ 216 -13.40706 1.00000 -13.40706 1.00000
+ 217 -13.40464 1.00000 -13.40464 1.00000
+ 218 -13.40377 1.00000 -13.40377 1.00000
+ 219 -13.39928 1.00000 -13.39928 1.00000
+ 220 -13.39002 1.00000 -13.39002 1.00000
+ 221 -13.37378 1.00000 -13.37378 1.00000
+ 222 -13.36294 1.00000 -13.36294 1.00000
+ 223 -13.35240 1.00000 -13.35240 1.00000
+ 224 -13.33686 1.00000 -13.33686 1.00000
+ 225 -13.32878 1.00000 -13.32878 1.00000
+ 226 -13.32058 1.00000 -13.32058 1.00000
+ 227 -13.31687 1.00000 -13.31687 1.00000
+ 228 -13.28757 1.00000 -13.28757 1.00000
+ 229 -13.26498 1.00000 -13.26498 1.00000
+ 230 -13.22273 1.00000 -13.22273 1.00000
+ 231 -12.96082 1.00000 -12.96082 1.00000
+ 232 -12.94903 1.00000 -12.94903 1.00000
+ 233 -12.92635 1.00000 -12.92635 1.00000
+ 234 -12.80581 1.00000 -12.80581 1.00000
+ 235 -12.78271 1.00000 -12.78271 1.00000
+ 236 -11.68334 1.00000 -11.68334 1.00000
+ 237 0.26621 1.00000 0.26621 1.00000
+ 238 0.27186 1.00000 0.27186 1.00000
+ 239 0.27204 1.00000 0.27204 1.00000
+ 240 0.40795 1.00000 0.40795 1.00000
+ 241 0.72652 1.00000 0.72652 1.00000
+ 242 0.73667 1.00000 0.73667 1.00000
+ 243 0.75154 1.00000 0.75154 1.00000
+ 244 1.18299 1.00000 1.18299 1.00000
+ 245 1.18800 1.00000 1.18800 1.00000
+ 246 1.18829 1.00000 1.18829 1.00000
+ 247 1.19421 1.00000 1.19421 1.00000
+ 248 1.23454 1.00000 1.23454 1.00000
+ 249 1.32604 1.00000 1.32604 1.00000
+ 250 1.34735 1.00000 1.34735 1.00000
+ 251 1.36031 1.00000 1.36031 1.00000
+ 252 1.39681 1.00000 1.39681 1.00000
+ 253 1.39735 1.00000 1.39735 1.00000
+ 254 1.40806 1.00000 1.40806 1.00000
+ 255 1.42296 1.00000 1.42296 1.00000
+ 256 1.44150 1.00000 1.44150 1.00000
+ 257 1.44655 1.00000 1.44655 1.00000
+ 258 1.45774 1.00000 1.45774 1.00000
+ 259 1.46486 1.00000 1.46486 1.00000
+ 260 1.53583 1.00000 1.53583 1.00000
+ 261 1.55685 1.00000 1.55685 1.00000
+ 262 1.55900 1.00000 1.55900 1.00000
+ 263 1.56762 1.00000 1.56762 1.00000
+ 264 1.63052 1.00000 1.63052 1.00000
+ 265 1.67058 1.00000 1.67058 1.00000
+ 266 1.67121 1.00000 1.67121 1.00000
+ 267 1.68244 1.00000 1.68244 1.00000
+ 268 1.69446 1.00000 1.69446 1.00000
+ 269 1.78502 1.00000 1.78502 1.00000
+ 270 1.79126 1.00000 1.79126 1.00000
+ 271 1.97914 1.00000 1.97914 1.00000
+ 272 2.05494 1.00000 2.05494 1.00000
+ 273 2.06978 1.00000 2.06978 1.00000
+ 274 2.08815 1.00000 2.08815 1.00000
+ 275 2.10561 1.00000 2.10561 1.00000
+ 276 2.12870 1.00000 2.12870 1.00000
+ 277 2.24467 1.00000 2.24467 1.00000
+ 278 2.28164 1.00000 2.28164 1.00000
+ 279 2.33715 1.00000 2.33715 1.00000
+ 280 2.35837 1.00000 2.35837 1.00000
+ 281 2.39675 1.00000 2.39675 1.00000
+ 282 2.40009 1.00000 2.40009 1.00000
+ 283 2.40486 1.00000 2.40486 1.00000
+ 284 2.40562 1.00000 2.40562 1.00000
+ 285 2.52506 1.00000 2.52506 1.00000
+ 286 2.53701 1.00000 2.53701 1.00000
+ 287 2.62041 1.00000 2.62041 1.00000
+ 288 2.62186 1.00000 2.62186 1.00000
+ 289 2.68541 1.00000 2.68541 1.00000
+ 290 2.69188 1.00000 2.69188 1.00000
+ 291 2.73575 1.00000 2.73575 1.00000
+ 292 2.75006 1.00000 2.75006 1.00000
+ 293 2.89633 1.00000 2.89633 1.00000
+ 294 2.90725 1.00000 2.90725 1.00000
+ 295 2.92586 1.00000 2.92586 1.00000
+ 296 2.96502 1.00000 2.96502 1.00000
+ 297 3.02581 1.00000 3.02581 1.00000
+ 298 3.11713 1.00000 3.11713 1.00000
+ 299 3.22040 1.00000 3.22040 1.00000
+ 300 3.26714 1.00000 3.26714 1.00000
+ 301 3.31454 1.00000 3.31454 1.00000
+ 302 3.32874 1.00000 3.32874 1.00000
+ 303 3.43048 1.00000 3.43048 1.00000
+ 304 3.45064 1.00000 3.45064 1.00000
+ 305 3.47889 1.00000 3.47889 1.00000
+ 306 3.51619 1.00000 3.51619 1.00000
+ 307 3.64906 1.00000 3.64906 1.00000
+ 308 3.84044 1.00000 3.84044 1.00000
+ 309 3.87721 1.00000 3.87721 1.00000
+ 310 3.93964 1.00000 3.93964 1.00000
+ 311 3.95585 1.00000 3.95585 1.00000
+ 312 3.97409 1.00000 3.97409 1.00000
+ 313 3.99042 1.00000 3.99042 1.00000
+ 314 4.00345 1.00000 4.00345 1.00000
+ 315 4.02029 1.00000 4.02029 1.00000
+ 316 4.03229 1.00000 4.03229 1.00000
+ 317 4.03330 1.00000 4.03330 1.00000
+ 318 4.11189 1.00000 4.11189 1.00000
+ 319 4.11607 1.00000 4.11607 1.00000
+ 320 4.13015 1.00000 4.13015 1.00000
+ 321 4.13752 1.00000 4.13752 1.00000
+ 322 4.16758 1.00000 4.16758 1.00000
+ 323 4.17257 1.00000 4.17257 1.00000
+ 324 4.18002 1.00000 4.18002 1.00000
+ 325 4.18332 1.00000 4.18332 1.00000
+ 326 4.19115 1.00000 4.19115 1.00000
+ 327 4.20260 1.00000 4.20260 1.00000
+ 328 4.22938 1.00000 4.22938 1.00000
+ 329 4.24475 1.00000 4.24475 1.00000
+ 330 4.24515 1.00000 4.24515 1.00000
+ 331 4.24812 1.00000 4.24812 1.00000
+ 332 4.28220 1.00000 4.28220 1.00000
+ 333 4.30256 1.00000 4.30256 1.00000
+ 334 4.31177 1.00000 4.31177 1.00000
+ 335 4.32185 1.00000 4.32185 1.00000
+ 336 4.34228 1.00000 4.34228 1.00000
+ 337 4.35028 1.00000 4.35028 1.00000
+ 338 4.38653 1.00000 4.38653 1.00000
+ 339 4.39309 1.00000 4.39309 1.00000
+ 340 4.39502 1.00000 4.39502 1.00000
+ 341 4.41842 1.00000 4.41842 1.00000
+ 342 4.46301 1.00000 4.46301 1.00000
+ 343 4.46612 1.00000 4.46612 1.00000
+ 344 4.50617 1.00000 4.50617 1.00000
+ 345 4.50680 1.00000 4.50680 1.00000
+ 346 4.52815 1.00000 4.52815 1.00000
+ 347 4.54672 1.00000 4.54672 1.00000
+ 348 4.57944 1.00000 4.57944 1.00000
+ 349 4.58872 1.00000 4.58872 1.00000
+ 350 4.61572 1.00000 4.61572 1.00000
+ 351 4.64553 1.00000 4.64553 1.00000
+ 352 4.65559 1.00000 4.65559 1.00000
+ 353 4.66752 1.00000 4.66752 1.00000
+ 354 4.71099 1.00000 4.71099 1.00000
+ 355 4.72883 1.00000 4.72883 1.00000
+ 356 4.74275 1.00000 4.74275 1.00000
+ 357 4.78110 1.00000 4.78110 1.00000
+ 358 4.79705 1.00000 4.79705 1.00000
+ 359 4.79734 1.00000 4.79734 1.00000
+ 360 4.80006 1.00000 4.80006 1.00000
+ 361 4.83417 1.00000 4.83417 1.00000
+ 362 4.84283 1.00000 4.84283 1.00000
+ 363 4.87848 1.00000 4.87848 1.00000
+ 364 4.87914 1.00000 4.87914 1.00000
+ 365 4.90632 1.00000 4.90632 1.00000
+ 366 4.90869 1.00000 4.90869 1.00000
+ 367 4.93379 1.00000 4.93379 1.00000
+ 368 4.97765 1.00000 4.97765 1.00000
+ 369 5.02986 1.00000 5.02986 1.00000
+ 370 5.03400 1.00000 5.03400 1.00000
+ 371 5.10267 1.00000 5.10267 1.00000
+ 372 5.12464 1.00000 5.12464 1.00000
+ 373 5.16083 1.00000 5.16083 1.00000
+ 374 5.22639 1.00000 5.22639 1.00000
+ 375 5.24336 1.00000 5.24336 1.00000
+ 376 5.25646 1.00000 5.25646 1.00000
+ 377 5.30855 1.00000 5.30855 1.00000
+ 378 5.31061 1.00000 5.31061 1.00000
+ 379 5.35581 1.00000 5.35581 1.00000
+ 380 5.36862 1.00000 5.36862 1.00000
+ 381 7.37472 0.79018 7.37472 0.79018
+ 382 7.45039 0.63861 7.45039 0.63861
+ 383 7.47865 0.57120 7.47865 0.57120
+ 384 8.79804 0.00000 8.79804 0.00000
+ 385 11.73499 0.00000 11.73499 0.00000
+ 386 11.78364 0.00000 11.78364 0.00000
+ 387 12.34070 0.00000 12.34070 0.00000
+ 388 12.44182 0.00000 12.44182 0.00000
+ 389 12.47510 0.00000 12.47510 0.00000
+ 390 12.51904 0.00000 12.51904 0.00000
+ 391 12.57763 0.00000 12.57763 0.00000
+ 392 12.58666 0.00000 12.58666 0.00000
+ 393 12.68380 0.00000 12.68380 0.00000
+ 394 12.72915 0.00000 12.72915 0.00000
+ 395 12.74909 0.00000 12.74909 0.00000
+ 396 12.88166 0.00000 12.88166 0.00000
+ 397 13.10488 0.00000 13.10488 0.00000
+ 398 13.16414 0.00000 13.16414 0.00000
+ 399 13.26396 0.00000 13.26396 0.00000
+ 400 13.37446 0.00000 13.37446 0.00000
+ 401 13.90965 0.00000 13.90965 0.00000
+ 402 13.96332 0.00000 13.96332 0.00000
+ 403 14.01338 0.00000 14.01338 0.00000
+ 404 14.03979 0.00000 14.03979 0.00000
+ 405 14.13760 0.00000 14.13760 0.00000
+ 406 14.16120 0.00000 14.16120 0.00000
+ 407 14.25926 0.00000 14.25926 0.00000
+ 408 14.53934 0.00000 14.53934 0.00000
+ 409 14.54942 0.00000 14.54942 0.00000
+ 410 14.56175 0.00000 14.56175 0.00000
+ 411 14.59684 0.00000 14.59684 0.00000
+ 412 14.69257 0.00000 14.69257 0.00000
+ 413 14.69879 0.00000 14.69879 0.00000
+ 414 14.73051 0.00000 14.73051 0.00000
+ 415 14.76497 0.00000 14.76497 0.00000
+ 416 14.99101 0.00000 14.99101 0.00000
+ 417 14.99857 0.00000 14.99857 0.00000
+ 418 15.00993 0.00000 15.00993 0.00000
+ 419 15.14374 0.00000 15.14374 0.00000
+ 420 15.23870 0.00000 15.23870 0.00000
+ 421 15.33549 0.00000 15.33549 0.00000
+ 422 15.33596 0.00000 15.33596 0.00000
+ 423 15.41073 0.00000 15.41073 0.00000
+ 424 15.50564 0.00000 15.50564 0.00000
+ 425 15.55289 0.00000 15.55289 0.00000
+ 426 15.60741 0.00000 15.60741 0.00000
+ 427 15.61590 0.00000 15.61590 0.00000
+ 428 15.68183 0.00000 15.68183 0.00000
+ 429 15.70659 0.00000 15.70659 0.00000
+ 430 15.71373 0.00000 15.71373 0.00000
+ 431 15.72398 0.00000 15.72398 0.00000
+ 432 15.76746 0.00000 15.76746 0.00000
+ 433 15.85588 0.00000 15.85588 0.00000
+ 434 15.96071 0.00000 15.96071 0.00000
+ 435 16.07506 0.00000 16.07506 0.00000
+ 436 16.20834 0.00000 16.20834 0.00000
+ 437 16.31423 0.00000 16.31423 0.00000
+ 438 16.34292 0.00000 16.34292 0.00000
+ 439 16.35277 0.00000 16.35277 0.00000
+ 440 16.40590 0.00000 16.40590 0.00000
+ 441 16.41255 0.00000 16.41255 0.00000
+ 442 16.44725 0.00000 16.44725 0.00000
+ 443 16.63901 0.00000 16.63901 0.00000
+ 444 16.65016 0.00000 16.65016 0.00000
+ 445 16.67400 0.00000 16.67400 0.00000
+ 446 16.84581 0.00000 16.84581 0.00000
+ 447 16.86644 0.00000 16.86644 0.00000
+ 448 16.88121 0.00000 16.88121 0.00000
+ 449 16.89940 0.00000 16.89940 0.00000
+ 450 17.00274 0.00000 17.00274 0.00000
+ 451 17.02587 0.00000 17.02587 0.00000
+ 452 17.06603 0.00000 17.06603 0.00000
+ 453 17.08999 0.00000 17.08999 0.00000
+ 454 17.14886 0.00000 17.14886 0.00000
+ 455 17.16158 0.00000 17.16158 0.00000
+ 456 17.17396 0.00000 17.17396 0.00000
+ 457 17.24264 0.00000 17.24264 0.00000
+ 458 17.30367 0.00000 17.30367 0.00000
+ 459 17.32567 0.00000 17.32567 0.00000
+ 460 17.39552 0.00000 17.39552 0.00000
+ 461 17.47464 0.00000 17.47464 0.00000
+ 462 17.51440 0.00000 17.51440 0.00000
+ 463 17.51443 0.00000 17.51443 0.00000
+
+Fermi level: 7.50733
+
+Gap: 1.319 eV
+Transition (v -> c):
+ (s=1, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00792 -0.02188 -0.01506
+ 1 Mg 0.01966 0.00332 -0.01085
+ 2 Mg 0.01088 0.02506 0.00468
+ 3 Mg 0.00128 0.00022 -0.00071
+ 4 Mg 0.00172 -0.03816 0.02424
+ 5 Mg 0.00774 -0.04528 0.00975
+ 6 Mg 0.00174 0.00003 0.02836
+ 7 Mg -0.01292 -0.00218 0.00713
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.00096 0.01054 -0.01073
+ 10 Mg -0.01568 0.04394 -0.00537
+ 11 Mg 0.00234 -0.00673 0.00739
+ 12 Mg -0.00415 -0.00070 0.00229
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.00615 0.00741 0.01341
+ 15 Mg 0.00292 0.01063 0.01293
+ 16 Mg 0.01108 -0.00883 0.00514
+ 17 Mg 0.02261 0.00355 0.01685
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.02261 -0.00355 -0.01685
+ 20 Mg 0.01088 -0.01309 0.01571
+ 21 Mg -0.00655 -0.01124 -0.01092
+ 22 Mg -0.02889 0.03356 -0.00924
+ 23 Mg 0.00666 -0.00600 0.00500
+ 24 Mg -0.00666 0.00600 -0.00500
+ 25 Mg 0.02889 -0.03356 0.00924
+ 26 Mg 0.00655 0.01124 0.01092
+ 27 Mg -0.01088 0.01309 -0.01571
+ 28 Mg 0.01292 0.00218 -0.00713
+ 29 Mg -0.00174 -0.00003 -0.02836
+ 30 Mg -0.00000 0.00000 -0.00000
+ 31 Mg -0.01108 0.00883 -0.00514
+ 32 Mg -0.00292 -0.01063 -0.01293
+ 33 Mg -0.00615 -0.00741 -0.01341
+ 34 Mg 0.00415 0.00070 -0.00229
+ 35 Mg -0.00234 0.00673 -0.00739
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.01568 -0.04394 0.00537
+ 38 Mg 0.00096 -0.01054 0.01073
+ 39 Mg -0.01966 -0.00332 0.01085
+ 40 Mg 0.00000 -0.00000 0.00000
+ 41 Mg -0.00774 0.04528 -0.00975
+ 42 Mg -0.00172 0.03816 -0.02424
+ 43 Mg -0.00128 -0.00022 0.00071
+ 44 Mg 0.00000 -0.00000 -0.00000
+ 45 Mg -0.01088 -0.02506 -0.00468
+ 46 Mg -0.00792 0.02188 0.01506
+ 47 O 0.00000 0.00000 0.00000
+ 48 O 0.00020 -0.01610 0.01352
+ 49 O -0.02693 -0.00191 -0.01541
+ 50 O -0.02453 -0.01116 -0.00127
+ 51 O 0.00937 -0.00385 0.00634
+ 52 O 0.02693 0.00191 0.01541
+ 53 O -0.02872 -0.01716 0.00342
+ 54 O -0.00020 0.01610 -0.01352
+ 55 O -0.00739 0.00113 -0.00122
+ 56 O -0.02154 0.00867 0.02432
+ 57 O -0.00937 0.00385 -0.00634
+ 58 O -0.00550 -0.01259 -0.00712
+ 59 O 0.02453 0.01116 0.00127
+ 60 O 0.00243 0.01777 0.00967
+ 61 O -0.00004 0.01165 0.01019
+ 62 O 0.00055 0.01880 0.00675
+ 63 O 0.01332 -0.00074 0.00285
+ 64 O -0.00240 -0.00278 0.00663
+ 65 O -0.01518 0.01357 -0.00525
+ 66 O -0.01608 0.02160 -0.02252
+ 67 O 0.00411 0.00368 -0.01247
+ 68 O 0.00561 -0.02662 0.00201
+ 69 O -0.01426 -0.00467 -0.01768
+ 70 O -0.00229 -0.01774 -0.00975
+ 71 O -0.01405 0.00464 0.02257
+ 72 O 0.00138 0.00271 0.00333
+ 73 O 0.00633 0.00333 0.02206
+ 74 O -0.00119 -0.00285 0.03093
+ 75 O -0.00411 -0.00368 0.01247
+ 76 O 0.01608 -0.02160 0.02252
+ 77 O 0.00240 0.00278 -0.00663
+ 78 O -0.01332 0.00074 -0.00285
+ 79 O -0.00055 -0.01880 -0.00675
+ 80 O -0.00154 0.00517 -0.01066
+ 81 O -0.00633 -0.00333 -0.02206
+ 82 O -0.00138 -0.00271 -0.00333
+ 83 O 0.00229 0.01774 0.00975
+ 84 O 0.01426 0.00467 0.01768
+ 85 O -0.00561 0.02662 -0.00201
+ 86 O 0.02154 -0.00867 -0.02432
+ 87 O 0.00739 -0.00113 0.00122
+ 88 O 0.00119 0.00285 -0.03093
+ 89 O 0.02872 0.01716 -0.00342
+ 90 O 0.00004 -0.01165 -0.01019
+ 91 O -0.00243 -0.01777 -0.00967
+ 92 O 0.00154 -0.00517 0.01066
+ 93 O 0.00550 0.01259 0.00712
+ 94 O 0.01518 -0.01357 0.00525
+ 95 O 0.01405 -0.00464 -0.02257
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 7.306 7.130 0.8% |
+ Symmetrize density: 0.176 0.176 0.0% |
+Forces: 46.023 46.023 5.1% |-|
+Hamiltonian: 16.236 0.031 0.0% |
+ Atomic: 9.035 0.207 0.0% |
+ XC Correction: 8.828 8.828 1.0% |
+ Calculate atomic Hamiltonians: 5.666 5.666 0.6% |
+ Communicate: 0.002 0.002 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.008 0.008 0.0% |
+ XC 3D grid: 1.494 1.494 0.2% |
+LCAO initialization: 10.528 0.055 0.0% |
+ LCAO eigensolver: 1.308 0.002 0.0% |
+ Calculate projections: 0.019 0.019 0.0% |
+ DenseAtomicCorrection: 0.010 0.010 0.0% |
+ Distribute overlap matrix: 0.035 0.035 0.0% |
+ Orbital Layouts: 0.173 0.173 0.0% |
+ Potential matrix: 1.068 1.068 0.1% |
+ LCAO to grid: 8.608 8.608 0.9% |
+ Set positions (LCAO WFS): 0.557 0.085 0.0% |
+ Basic WFS set positions: 0.007 0.007 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.206 0.206 0.0% |
+ ST tci: 0.113 0.113 0.0% |
+ mktci: 0.145 0.145 0.0% |
+PWDescriptor: 0.358 0.358 0.0% |
+Redistribute: 0.060 0.060 0.0% |
+SCF-cycle: 813.763 0.419 0.0% |
+ Davidson: 589.150 129.254 14.2% |-----|
+ Apply H: 26.735 25.948 2.9% ||
+ HMM T: 0.788 0.788 0.1% |
+ Subspace diag: 75.121 0.069 0.0% |
+ calc_h_matrix: 39.408 13.560 1.5% ||
+ Apply H: 25.849 25.045 2.8% ||
+ HMM T: 0.804 0.804 0.1% |
+ diagonalize: 18.507 18.507 2.0% ||
+ rotate_psi: 17.137 17.137 1.9% ||
+ calc. matrices: 131.943 79.602 8.7% |--|
+ Apply H: 52.342 50.672 5.6% |-|
+ HMM T: 1.669 1.669 0.2% |
+ diagonalize: 189.615 189.615 20.8% |-------|
+ rotate_psi: 36.482 36.482 4.0% |-|
+ Density: 71.047 0.004 0.0% |
+ Atomic density matrices: 1.787 1.787 0.2% |
+ Mix: 55.143 55.143 6.1% |-|
+ Multipole moments: 0.050 0.050 0.0% |
+ Pseudo density: 14.063 12.450 1.4% ||
+ Symmetrize density: 1.614 1.614 0.2% |
+ Hamiltonian: 148.473 0.287 0.0% |
+ Atomic: 82.542 2.380 0.3% |
+ XC Correction: 80.162 80.162 8.8% |---|
+ Calculate atomic Hamiltonians: 51.818 51.818 5.7% |-|
+ Communicate: 0.019 0.019 0.0% |
+ Poisson: 0.082 0.082 0.0% |
+ XC 3D grid: 13.725 13.725 1.5% ||
+ Orthonormalize: 4.673 0.012 0.0% |
+ calc_s_matrix: 0.793 0.793 0.1% |
+ inverse-cholesky: 0.287 0.287 0.0% |
+ projections: 2.601 2.601 0.3% |
+ rotate_psi_s: 0.980 0.980 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 16.150 16.150 1.8% ||
+-------------------------------------------------------------------
+Total: 910.424 100.0%
+
+Memory usage: 540.00 MiB
+Date: Mon Jun 22 16:18:53 2026
diff --git a/tests/data/gpaw_mgo_test/O_Mg_-2/relax.py b/tests/data/gpaw_mgo_test/O_Mg_-2/relax.py
new file mode 100644
index 000000000..bf29347a2
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/O_Mg_-2/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=250),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=-2,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/O_Mg_-2/relax.traj b/tests/data/gpaw_mgo_test/O_Mg_-2/relax.traj
new file mode 100644
index 000000000..f2bac52a6
Binary files /dev/null and b/tests/data/gpaw_mgo_test/O_Mg_-2/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/O_Mg_-2/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/O_Mg_-2/relaxed.gpw.gz
new file mode 100644
index 000000000..36b85f595
Binary files /dev/null and b/tests/data/gpaw_mgo_test/O_Mg_-2/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/O_Mg_-2/structure.cif b/tests/data/gpaw_mgo_test/O_Mg_-2/structure.cif
new file mode 100644
index 000000000..60ee2a29d
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/O_Mg_-2/structure.cif
@@ -0,0 +1,122 @@
+# generated using pymatgen
+data_Mg47O49
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.31235182
+_cell_length_b 10.31235182
+_cell_length_c 10.31235182
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg47O49
+_chemical_formula_sum 'Mg47 O49'
+_cell_volume 895.42153200
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg25 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg26 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg27 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg28 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg29 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg30 1 0.00000000 0.00000000 0.00000000 1.0
+ Mg Mg31 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg32 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg33 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg34 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg35 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg36 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg37 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg38 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg39 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg40 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg41 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg42 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg43 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg44 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg45 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg46 1 0.91666667 0.75000000 0.08333333 1.0
+ O O47 1 0.50000000 0.50000000 0.50000000 1.0
+ O O48 1 0.70833333 0.12500000 0.54166667 1.0
+ O O49 1 0.79166667 0.87500000 0.45833333 1.0
+ O O50 1 0.70833333 0.62500000 0.54166667 1.0
+ O O51 1 0.79166667 0.37500000 0.45833333 1.0
+ O O52 1 0.20833333 0.12500000 0.54166667 1.0
+ O O53 1 0.87500000 0.12500000 0.37500000 1.0
+ O O54 1 0.29166667 0.87500000 0.45833333 1.0
+ O O55 1 0.95833333 0.87500000 0.29166667 1.0
+ O O56 1 0.62500000 0.87500000 0.12500000 1.0
+ O O57 1 0.20833333 0.62500000 0.54166667 1.0
+ O O58 1 0.87500000 0.62500000 0.37500000 1.0
+ O O59 1 0.29166667 0.37500000 0.45833333 1.0
+ O O60 1 0.95833333 0.37500000 0.29166667 1.0
+ O O61 1 0.62500000 0.37500000 0.12500000 1.0
+ O O62 1 0.37500000 0.12500000 0.37500000 1.0
+ O O63 1 0.04166667 0.12500000 0.20833333 1.0
+ O O64 1 0.70833333 0.12500000 0.04166667 1.0
+ O O65 1 0.45833333 0.87500000 0.29166667 1.0
+ O O66 1 0.12500000 0.87500000 0.12500000 1.0
+ O O67 1 0.79166667 0.87500000 0.95833333 1.0
+ O O68 1 0.37500000 0.62500000 0.37500000 1.0
+ O O69 1 0.04166667 0.62500000 0.20833333 1.0
+ O O70 1 0.70833333 0.62500000 0.04166667 1.0
+ O O71 1 0.45833333 0.37500000 0.29166667 1.0
+ O O72 1 0.12500000 0.37500000 0.12500000 1.0
+ O O73 1 0.79166667 0.37500000 0.95833333 1.0
+ O O74 1 0.54166667 0.12500000 0.20833333 1.0
+ O O75 1 0.20833333 0.12500000 0.04166667 1.0
+ O O76 1 0.87500000 0.12500000 0.87500000 1.0
+ O O77 1 0.29166667 0.87500000 0.95833333 1.0
+ O O78 1 0.95833333 0.87500000 0.79166667 1.0
+ O O79 1 0.62500000 0.87500000 0.62500000 1.0
+ O O80 1 0.54166667 0.62500000 0.20833333 1.0
+ O O81 1 0.20833333 0.62500000 0.04166667 1.0
+ O O82 1 0.87500000 0.62500000 0.87500000 1.0
+ O O83 1 0.29166667 0.37500000 0.95833333 1.0
+ O O84 1 0.95833333 0.37500000 0.79166667 1.0
+ O O85 1 0.62500000 0.37500000 0.62500000 1.0
+ O O86 1 0.37500000 0.12500000 0.87500000 1.0
+ O O87 1 0.04166667 0.12500000 0.70833333 1.0
+ O O88 1 0.45833333 0.87500000 0.79166667 1.0
+ O O89 1 0.12500000 0.87500000 0.62500000 1.0
+ O O90 1 0.37500000 0.62500000 0.87500000 1.0
+ O O91 1 0.04166667 0.62500000 0.70833333 1.0
+ O O92 1 0.45833333 0.37500000 0.79166667 1.0
+ O O93 1 0.12500000 0.37500000 0.62500000 1.0
+ O O94 1 0.54166667 0.12500000 0.70833333 1.0
+ O O95 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/O_i_Td_-2/gpaw_output.txt b/tests/data/gpaw_mgo_test/O_i_Td_-2/gpaw_output.txt
new file mode 100644
index 000000000..f4c37a47a
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/O_i_Td_-2/gpaw_output.txt
@@ -0,0 +1,32684 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 22 17:51:32 2026
+Arch: x86_64
+Pid: 257332
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/O_i_Td_-2
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: -2
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 250.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -361584.717412 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 1
+
+ ( 1 0 0)
+ ( 0 1 0)
+ ( 0 0 1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 250.000 eV
+ Number of coefficients: 8021 (reduced to 4011)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 40*40*40 grid
+ Fine grid: 80*80*80 grid
+ Total Charge: -2.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 80*80*80 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: -2.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 176.67 MiB
+ Calculator: 36.13 MiB
+ Density: 4.32 MiB
+ Arrays: 2.14 MiB
+ Localized functions: 1.33 MiB
+ Mixer: 0.85 MiB
+ Hamiltonian: 1.62 MiB
+ Arrays: 1.59 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 30.19 MiB
+ Arrays psit_nG: 7.20 MiB
+ Eigensolver: 20.51 MiB
+ Projections: 1.13 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.28 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 97
+Number of atomic orbitals: 580
+Number of bands in calculation: 470
+Number of valence electrons: 776
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 470 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296813 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156176 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437451 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859363 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718725 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718725 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859363 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437451 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.859363 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718725 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.156176 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296813 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.859363 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015539 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437451 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859363 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156176 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578088 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.156176 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.000000 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296813 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.718725 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015539 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437451 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734264 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156176 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.578088 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874901 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593627 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.734264 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 48 O 0.000000 4.357764 4.447624 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296813 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.296813 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.437451 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.156176 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.859363 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.859363 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.874901 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.296813 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.718725 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000000 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.734264 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156176 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.859363 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874901 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.718725 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859363 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.718725 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.859363 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.718725 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.015539 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.578088 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 73 O -0.000000 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.718725 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.437451 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.296813 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.718725 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.859363 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.156176 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.437451 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.859363 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.437451 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.296813 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 93 O -0.000000 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.718725 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 96 O 0.859363 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:51:52 80.779307 +0.0000
+iter: 2 17:51:57 83.530722 -1.45 -1.09 +0.0000
+iter: 3 17:52:02 95.676918 -1.49 -1.13 +0.0000
+iter: 4 17:52:07 96.586202 -2.59 -1.43 -0.0000
+iter: 5 17:52:12 102.603712 -2.52 -1.43 -0.0000
+iter: 6 17:52:17 106.044117 -2.24 -1.74 -0.0000
+iter: 7 17:52:22 108.231832 -2.20 -1.97 -0.0000
+iter: 8 17:52:27 108.731164 -2.51 -2.34 -0.0000
+iter: 9 17:52:32 108.777607 -3.25 -2.44 -0.0000
+iter: 10 17:52:37 108.452927c -2.99 -2.55 -0.0000
+iter: 11 17:52:42 108.671432c -3.38 -2.47 -0.0000
+iter: 12 17:52:47 108.808138c -3.98 -2.61 -0.0000
+iter: 13 17:52:52 108.792386c -5.19 -2.68 -0.0000
+iter: 14 17:52:57 108.843706c -3.68 -2.66 -0.0000
+iter: 15 17:53:02 108.758792c -3.63 -2.81 -0.0000
+iter: 16 17:53:07 108.824945c -4.78 -2.66 -0.0000
+iter: 17 17:53:12 108.874247c -4.47 -2.73 -0.0000
+iter: 18 17:53:17 108.831883c -4.09 -2.88 -0.0000
+iter: 19 17:53:22 108.839070c -3.83 -2.91 -0.0000
+iter: 20 17:53:27 108.875114c -4.95 -2.87 -0.0000
+iter: 21 17:53:32 108.873304c -4.65 -3.13 -0.0000
+iter: 22 17:53:37 108.876425c -5.95 -3.35 -0.0000
+iter: 23 17:53:42 108.877955c -5.22 -3.41 -0.0000
+iter: 24 17:53:47 108.878736c -5.69 -3.59 -0.0000
+iter: 25 17:53:52 108.878661c -6.60 -3.63 -0.0000
+iter: 26 17:53:57 108.878662c -6.78 -3.76 -0.0000
+iter: 27 17:54:02 108.878698c -6.16 -3.85 -0.0000
+iter: 28 17:54:08 108.878666c -6.88 -4.50c -0.0000
+iter: 29 17:54:14 108.878666c -7.82c -4.56c -0.0000
+
+Converged after 29 iterations.
+
+Dipole moment: (0.284008, -0.089125, -0.027387) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1169.081070
+Potential: +1814.122280
+External: +0.000000
+XC: -547.976999
+Entropy (-ST): -0.447038
+Local: +12.037974
+SIC: +0.000000
+--------------------------
+Free energy: +108.655147
+Extrapolated: +108.878666
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -66.88912 1.00000 -66.88912 1.00000
+ 1 -66.88722 1.00000 -66.88722 1.00000
+ 2 -66.88647 1.00000 -66.88647 1.00000
+ 3 -66.88587 1.00000 -66.88587 1.00000
+ 4 -66.88521 1.00000 -66.88521 1.00000
+ 5 -66.88500 1.00000 -66.88500 1.00000
+ 6 -66.88261 1.00000 -66.88261 1.00000
+ 7 -66.88214 1.00000 -66.88214 1.00000
+ 8 -66.88209 1.00000 -66.88209 1.00000
+ 9 -66.88138 1.00000 -66.88138 1.00000
+ 10 -66.86004 1.00000 -66.86004 1.00000
+ 11 -66.85894 1.00000 -66.85894 1.00000
+ 12 -66.85779 1.00000 -66.85779 1.00000
+ 13 -66.85672 1.00000 -66.85672 1.00000
+ 14 -66.85644 1.00000 -66.85644 1.00000
+ 15 -66.85636 1.00000 -66.85636 1.00000
+ 16 -66.85584 1.00000 -66.85584 1.00000
+ 17 -66.85408 1.00000 -66.85408 1.00000
+ 18 -66.83444 1.00000 -66.83444 1.00000
+ 19 -66.83378 1.00000 -66.83378 1.00000
+ 20 -66.83298 1.00000 -66.83298 1.00000
+ 21 -66.83228 1.00000 -66.83228 1.00000
+ 22 -66.83209 1.00000 -66.83209 1.00000
+ 23 -66.83168 1.00000 -66.83168 1.00000
+ 24 -66.83052 1.00000 -66.83052 1.00000
+ 25 -66.82891 1.00000 -66.82891 1.00000
+ 26 -66.82880 1.00000 -66.82880 1.00000
+ 27 -66.82876 1.00000 -66.82876 1.00000
+ 28 -66.82850 1.00000 -66.82850 1.00000
+ 29 -66.82792 1.00000 -66.82792 1.00000
+ 30 -66.82641 1.00000 -66.82641 1.00000
+ 31 -66.82520 1.00000 -66.82520 1.00000
+ 32 -66.68774 1.00000 -66.68774 1.00000
+ 33 -66.68648 1.00000 -66.68648 1.00000
+ 34 -66.68593 1.00000 -66.68593 1.00000
+ 35 -66.68542 1.00000 -66.68542 1.00000
+ 36 -66.68526 1.00000 -66.68526 1.00000
+ 37 -66.68178 1.00000 -66.68178 1.00000
+ 38 -66.68076 1.00000 -66.68076 1.00000
+ 39 -66.68030 1.00000 -66.68030 1.00000
+ 40 -66.67937 1.00000 -66.67937 1.00000
+ 41 -66.67902 1.00000 -66.67902 1.00000
+ 42 -66.67892 1.00000 -66.67892 1.00000
+ 43 -66.67860 1.00000 -66.67860 1.00000
+ 44 -66.27195 1.00000 -66.27195 1.00000
+ 45 -66.26845 1.00000 -66.26845 1.00000
+ 46 -66.26727 1.00000 -66.26727 1.00000
+ 47 -66.26486 1.00000 -66.26486 1.00000
+ 48 -33.65979 1.00000 -33.65979 1.00000
+ 49 -33.65903 1.00000 -33.65903 1.00000
+ 50 -33.65782 1.00000 -33.65782 1.00000
+ 51 -33.65357 1.00000 -33.65357 1.00000
+ 52 -33.64914 1.00000 -33.64914 1.00000
+ 53 -33.64826 1.00000 -33.64826 1.00000
+ 54 -33.64479 1.00000 -33.64479 1.00000
+ 55 -33.64394 1.00000 -33.64394 1.00000
+ 56 -33.64038 1.00000 -33.64038 1.00000
+ 57 -33.63901 1.00000 -33.63901 1.00000
+ 58 -33.63614 1.00000 -33.63614 1.00000
+ 59 -33.63602 1.00000 -33.63602 1.00000
+ 60 -33.63289 1.00000 -33.63289 1.00000
+ 61 -33.63070 1.00000 -33.63070 1.00000
+ 62 -33.62974 1.00000 -33.62974 1.00000
+ 63 -33.62583 1.00000 -33.62583 1.00000
+ 64 -33.62541 1.00000 -33.62541 1.00000
+ 65 -33.62196 1.00000 -33.62196 1.00000
+ 66 -33.62150 1.00000 -33.62150 1.00000
+ 67 -33.61877 1.00000 -33.61877 1.00000
+ 68 -33.61852 1.00000 -33.61852 1.00000
+ 69 -33.61738 1.00000 -33.61738 1.00000
+ 70 -33.61669 1.00000 -33.61669 1.00000
+ 71 -33.61622 1.00000 -33.61622 1.00000
+ 72 -33.61415 1.00000 -33.61415 1.00000
+ 73 -33.61230 1.00000 -33.61230 1.00000
+ 74 -33.61116 1.00000 -33.61116 1.00000
+ 75 -33.60983 1.00000 -33.60983 1.00000
+ 76 -33.60884 1.00000 -33.60884 1.00000
+ 77 -33.60659 1.00000 -33.60659 1.00000
+ 78 -33.60646 1.00000 -33.60646 1.00000
+ 79 -33.60574 1.00000 -33.60574 1.00000
+ 80 -33.60451 1.00000 -33.60451 1.00000
+ 81 -33.60078 1.00000 -33.60078 1.00000
+ 82 -33.60045 1.00000 -33.60045 1.00000
+ 83 -33.60030 1.00000 -33.60030 1.00000
+ 84 -33.59911 1.00000 -33.59911 1.00000
+ 85 -33.59871 1.00000 -33.59871 1.00000
+ 86 -33.59642 1.00000 -33.59642 1.00000
+ 87 -33.59566 1.00000 -33.59566 1.00000
+ 88 -33.59337 1.00000 -33.59337 1.00000
+ 89 -33.59335 1.00000 -33.59335 1.00000
+ 90 -33.59156 1.00000 -33.59156 1.00000
+ 91 -33.58993 1.00000 -33.58993 1.00000
+ 92 -33.58957 1.00000 -33.58957 1.00000
+ 93 -33.58950 1.00000 -33.58950 1.00000
+ 94 -33.58730 1.00000 -33.58730 1.00000
+ 95 -33.58487 1.00000 -33.58487 1.00000
+ 96 -33.58476 1.00000 -33.58476 1.00000
+ 97 -33.58414 1.00000 -33.58414 1.00000
+ 98 -33.58244 1.00000 -33.58244 1.00000
+ 99 -33.58209 1.00000 -33.58209 1.00000
+ 100 -33.58136 1.00000 -33.58136 1.00000
+ 101 -33.58068 1.00000 -33.58068 1.00000
+ 102 -33.58028 1.00000 -33.58028 1.00000
+ 103 -33.57911 1.00000 -33.57911 1.00000
+ 104 -33.57855 1.00000 -33.57855 1.00000
+ 105 -33.57792 1.00000 -33.57792 1.00000
+ 106 -33.57599 1.00000 -33.57599 1.00000
+ 107 -33.57595 1.00000 -33.57595 1.00000
+ 108 -33.57567 1.00000 -33.57567 1.00000
+ 109 -33.57421 1.00000 -33.57421 1.00000
+ 110 -33.57375 1.00000 -33.57375 1.00000
+ 111 -33.57161 1.00000 -33.57161 1.00000
+ 112 -33.57117 1.00000 -33.57117 1.00000
+ 113 -33.57107 1.00000 -33.57107 1.00000
+ 114 -33.57023 1.00000 -33.57023 1.00000
+ 115 -33.56786 1.00000 -33.56786 1.00000
+ 116 -33.56685 1.00000 -33.56685 1.00000
+ 117 -33.56648 1.00000 -33.56648 1.00000
+ 118 -33.56508 1.00000 -33.56508 1.00000
+ 119 -33.56384 1.00000 -33.56384 1.00000
+ 120 -33.56272 1.00000 -33.56272 1.00000
+ 121 -33.56171 1.00000 -33.56171 1.00000
+ 122 -33.56127 1.00000 -33.56127 1.00000
+ 123 -33.56115 1.00000 -33.56115 1.00000
+ 124 -33.55968 1.00000 -33.55968 1.00000
+ 125 -33.55928 1.00000 -33.55928 1.00000
+ 126 -33.55581 1.00000 -33.55581 1.00000
+ 127 -33.55446 1.00000 -33.55446 1.00000
+ 128 -33.55418 1.00000 -33.55418 1.00000
+ 129 -33.55254 1.00000 -33.55254 1.00000
+ 130 -33.55229 1.00000 -33.55229 1.00000
+ 131 -33.55081 1.00000 -33.55081 1.00000
+ 132 -33.55065 1.00000 -33.55065 1.00000
+ 133 -33.54917 1.00000 -33.54917 1.00000
+ 134 -33.54732 1.00000 -33.54732 1.00000
+ 135 -33.54600 1.00000 -33.54600 1.00000
+ 136 -33.54552 1.00000 -33.54552 1.00000
+ 137 -33.54455 1.00000 -33.54455 1.00000
+ 138 -33.54428 1.00000 -33.54428 1.00000
+ 139 -33.54262 1.00000 -33.54262 1.00000
+ 140 -33.54203 1.00000 -33.54203 1.00000
+ 141 -33.53963 1.00000 -33.53963 1.00000
+ 142 -33.53769 1.00000 -33.53769 1.00000
+ 143 -33.53755 1.00000 -33.53755 1.00000
+ 144 -33.43896 1.00000 -33.43896 1.00000
+ 145 -33.43818 1.00000 -33.43818 1.00000
+ 146 -33.43497 1.00000 -33.43497 1.00000
+ 147 -33.43343 1.00000 -33.43343 1.00000
+ 148 -33.43181 1.00000 -33.43181 1.00000
+ 149 -33.43176 1.00000 -33.43176 1.00000
+ 150 -33.42976 1.00000 -33.42976 1.00000
+ 151 -33.42924 1.00000 -33.42924 1.00000
+ 152 -33.42788 1.00000 -33.42788 1.00000
+ 153 -33.42708 1.00000 -33.42708 1.00000
+ 154 -33.42545 1.00000 -33.42545 1.00000
+ 155 -33.42501 1.00000 -33.42501 1.00000
+ 156 -33.42452 1.00000 -33.42452 1.00000
+ 157 -33.42396 1.00000 -33.42396 1.00000
+ 158 -33.42275 1.00000 -33.42275 1.00000
+ 159 -33.42170 1.00000 -33.42170 1.00000
+ 160 -33.42123 1.00000 -33.42123 1.00000
+ 161 -33.42021 1.00000 -33.42021 1.00000
+ 162 -33.41597 1.00000 -33.41597 1.00000
+ 163 -33.41449 1.00000 -33.41449 1.00000
+ 164 -33.41434 1.00000 -33.41434 1.00000
+ 165 -33.41185 1.00000 -33.41185 1.00000
+ 166 -33.41128 1.00000 -33.41128 1.00000
+ 167 -33.41087 1.00000 -33.41087 1.00000
+ 168 -33.40953 1.00000 -33.40953 1.00000
+ 169 -33.40892 1.00000 -33.40892 1.00000
+ 170 -33.40878 1.00000 -33.40878 1.00000
+ 171 -33.40770 1.00000 -33.40770 1.00000
+ 172 -33.39768 1.00000 -33.39768 1.00000
+ 173 -33.39691 1.00000 -33.39691 1.00000
+ 174 -33.39420 1.00000 -33.39420 1.00000
+ 175 -33.39300 1.00000 -33.39300 1.00000
+ 176 -33.39241 1.00000 -33.39241 1.00000
+ 177 -33.39001 1.00000 -33.39001 1.00000
+ 178 -33.38827 1.00000 -33.38827 1.00000
+ 179 -33.38687 1.00000 -33.38687 1.00000
+ 180 -33.05789 1.00000 -33.05789 1.00000
+ 181 -33.02635 1.00000 -33.02635 1.00000
+ 182 -33.02552 1.00000 -33.02552 1.00000
+ 183 -33.02508 1.00000 -33.02508 1.00000
+ 184 -33.01874 1.00000 -33.01874 1.00000
+ 185 -33.01873 1.00000 -33.01873 1.00000
+ 186 -33.00726 1.00000 -33.00726 1.00000
+ 187 -33.00570 1.00000 -33.00570 1.00000
+ 188 -33.00497 1.00000 -33.00497 1.00000
+ 189 -32.98034 1.00000 -32.98034 1.00000
+ 190 -32.97766 1.00000 -32.97766 1.00000
+ 191 -32.97561 1.00000 -32.97561 1.00000
+ 192 -15.41479 1.00000 -15.41479 1.00000
+ 193 -14.33164 1.00000 -14.33164 1.00000
+ 194 -13.90467 1.00000 -13.90467 1.00000
+ 195 -13.86558 1.00000 -13.86558 1.00000
+ 196 -13.84107 1.00000 -13.84107 1.00000
+ 197 -13.82549 1.00000 -13.82549 1.00000
+ 198 -13.81891 1.00000 -13.81891 1.00000
+ 199 -13.78477 1.00000 -13.78477 1.00000
+ 200 -13.77278 1.00000 -13.77278 1.00000
+ 201 -13.72332 1.00000 -13.72332 1.00000
+ 202 -13.68801 1.00000 -13.68801 1.00000
+ 203 -13.68421 1.00000 -13.68421 1.00000
+ 204 -13.63411 1.00000 -13.63411 1.00000
+ 205 -13.57504 1.00000 -13.57504 1.00000
+ 206 -13.52551 1.00000 -13.52551 1.00000
+ 207 -13.52039 1.00000 -13.52039 1.00000
+ 208 -13.50853 1.00000 -13.50853 1.00000
+ 209 -13.42534 1.00000 -13.42534 1.00000
+ 210 -13.38471 1.00000 -13.38471 1.00000
+ 211 -13.38010 1.00000 -13.38010 1.00000
+ 212 -13.37581 1.00000 -13.37581 1.00000
+ 213 -13.36498 1.00000 -13.36498 1.00000
+ 214 -13.36261 1.00000 -13.36261 1.00000
+ 215 -13.35664 1.00000 -13.35664 1.00000
+ 216 -13.34236 1.00000 -13.34236 1.00000
+ 217 -13.32855 1.00000 -13.32855 1.00000
+ 218 -13.30347 1.00000 -13.30347 1.00000
+ 219 -13.29345 1.00000 -13.29345 1.00000
+ 220 -13.27957 1.00000 -13.27957 1.00000
+ 221 -13.27852 1.00000 -13.27852 1.00000
+ 222 -13.27725 1.00000 -13.27725 1.00000
+ 223 -13.26033 1.00000 -13.26033 1.00000
+ 224 -13.25991 1.00000 -13.25991 1.00000
+ 225 -13.25150 1.00000 -13.25150 1.00000
+ 226 -13.23580 1.00000 -13.23580 1.00000
+ 227 -13.23527 1.00000 -13.23527 1.00000
+ 228 -13.22702 1.00000 -13.22702 1.00000
+ 229 -13.20880 1.00000 -13.20880 1.00000
+ 230 -13.20376 1.00000 -13.20376 1.00000
+ 231 -13.19993 1.00000 -13.19993 1.00000
+ 232 -13.19018 1.00000 -13.19018 1.00000
+ 233 -13.18657 1.00000 -13.18657 1.00000
+ 234 -13.17953 1.00000 -13.17953 1.00000
+ 235 -13.17488 1.00000 -13.17488 1.00000
+ 236 -13.17340 1.00000 -13.17340 1.00000
+ 237 -13.03931 1.00000 -13.03931 1.00000
+ 238 -13.02806 1.00000 -13.02806 1.00000
+ 239 -13.02107 1.00000 -13.02107 1.00000
+ 240 -10.75738 1.00000 -10.75738 1.00000
+ 241 0.28015 1.00000 0.28015 1.00000
+ 242 0.28257 1.00000 0.28257 1.00000
+ 243 0.28348 1.00000 0.28348 1.00000
+ 244 0.44235 1.00000 0.44235 1.00000
+ 245 0.83020 1.00000 0.83020 1.00000
+ 246 0.83074 1.00000 0.83074 1.00000
+ 247 0.87235 1.00000 0.87235 1.00000
+ 248 0.94600 1.00000 0.94600 1.00000
+ 249 0.95800 1.00000 0.95800 1.00000
+ 250 0.96411 1.00000 0.96411 1.00000
+ 251 1.30592 1.00000 1.30592 1.00000
+ 252 1.32712 1.00000 1.32712 1.00000
+ 253 1.32739 1.00000 1.32739 1.00000
+ 254 1.40221 1.00000 1.40221 1.00000
+ 255 1.40606 1.00000 1.40606 1.00000
+ 256 1.50249 1.00000 1.50249 1.00000
+ 257 1.54088 1.00000 1.54088 1.00000
+ 258 1.54670 1.00000 1.54670 1.00000
+ 259 1.56333 1.00000 1.56333 1.00000
+ 260 1.57630 1.00000 1.57630 1.00000
+ 261 1.57672 1.00000 1.57672 1.00000
+ 262 1.58725 1.00000 1.58725 1.00000
+ 263 1.59222 1.00000 1.59222 1.00000
+ 264 1.60171 1.00000 1.60171 1.00000
+ 265 1.61998 1.00000 1.61998 1.00000
+ 266 1.62022 1.00000 1.62022 1.00000
+ 267 1.62595 1.00000 1.62595 1.00000
+ 268 1.64800 1.00000 1.64800 1.00000
+ 269 1.68188 1.00000 1.68188 1.00000
+ 270 1.71586 1.00000 1.71586 1.00000
+ 271 1.76788 1.00000 1.76788 1.00000
+ 272 1.79545 1.00000 1.79545 1.00000
+ 273 1.83136 1.00000 1.83136 1.00000
+ 274 1.86089 1.00000 1.86089 1.00000
+ 275 1.97302 1.00000 1.97302 1.00000
+ 276 2.03120 1.00000 2.03120 1.00000
+ 277 2.14274 1.00000 2.14274 1.00000
+ 278 2.16182 1.00000 2.16182 1.00000
+ 279 2.16186 1.00000 2.16186 1.00000
+ 280 2.18772 1.00000 2.18772 1.00000
+ 281 2.22145 1.00000 2.22145 1.00000
+ 282 2.34691 1.00000 2.34691 1.00000
+ 283 2.41253 1.00000 2.41253 1.00000
+ 284 2.43785 1.00000 2.43785 1.00000
+ 285 2.45143 1.00000 2.45143 1.00000
+ 286 2.49237 1.00000 2.49237 1.00000
+ 287 2.50452 1.00000 2.50452 1.00000
+ 288 2.50589 1.00000 2.50589 1.00000
+ 289 2.53016 1.00000 2.53016 1.00000
+ 290 2.56229 1.00000 2.56229 1.00000
+ 291 2.66528 1.00000 2.66528 1.00000
+ 292 2.70006 1.00000 2.70006 1.00000
+ 293 2.75363 1.00000 2.75363 1.00000
+ 294 2.76251 1.00000 2.76251 1.00000
+ 295 2.77442 1.00000 2.77442 1.00000
+ 296 2.82701 1.00000 2.82701 1.00000
+ 297 2.84619 1.00000 2.84619 1.00000
+ 298 2.88246 1.00000 2.88246 1.00000
+ 299 2.94117 1.00000 2.94117 1.00000
+ 300 3.03103 1.00000 3.03103 1.00000
+ 301 3.10986 1.00000 3.10986 1.00000
+ 302 3.18848 1.00000 3.18848 1.00000
+ 303 3.23999 1.00000 3.23999 1.00000
+ 304 3.33350 1.00000 3.33350 1.00000
+ 305 3.33367 1.00000 3.33367 1.00000
+ 306 3.34210 1.00000 3.34210 1.00000
+ 307 3.48325 1.00000 3.48325 1.00000
+ 308 3.49336 1.00000 3.49336 1.00000
+ 309 3.51553 1.00000 3.51553 1.00000
+ 310 3.63208 1.00000 3.63208 1.00000
+ 311 3.64744 1.00000 3.64744 1.00000
+ 312 3.69436 1.00000 3.69436 1.00000
+ 313 3.86289 1.00000 3.86289 1.00000
+ 314 4.07339 1.00000 4.07339 1.00000
+ 315 4.11067 1.00000 4.11067 1.00000
+ 316 4.11395 1.00000 4.11395 1.00000
+ 317 4.12283 1.00000 4.12283 1.00000
+ 318 4.14617 1.00000 4.14617 1.00000
+ 319 4.15549 1.00000 4.15549 1.00000
+ 320 4.16646 1.00000 4.16646 1.00000
+ 321 4.18757 1.00000 4.18757 1.00000
+ 322 4.19353 1.00000 4.19353 1.00000
+ 323 4.19847 1.00000 4.19847 1.00000
+ 324 4.26695 1.00000 4.26695 1.00000
+ 325 4.27423 1.00000 4.27423 1.00000
+ 326 4.28807 1.00000 4.28807 1.00000
+ 327 4.32001 1.00000 4.32001 1.00000
+ 328 4.32742 1.00000 4.32742 1.00000
+ 329 4.32848 1.00000 4.32848 1.00000
+ 330 4.34114 1.00000 4.34114 1.00000
+ 331 4.34466 1.00000 4.34466 1.00000
+ 332 4.34512 1.00000 4.34512 1.00000
+ 333 4.35519 1.00000 4.35519 1.00000
+ 334 4.37157 1.00000 4.37157 1.00000
+ 335 4.37677 1.00000 4.37677 1.00000
+ 336 4.39652 1.00000 4.39652 1.00000
+ 337 4.39761 1.00000 4.39761 1.00000
+ 338 4.42616 1.00000 4.42616 1.00000
+ 339 4.43722 1.00000 4.43722 1.00000
+ 340 4.45325 1.00000 4.45325 1.00000
+ 341 4.46825 1.00000 4.46825 1.00000
+ 342 4.49769 1.00000 4.49769 1.00000
+ 343 4.53496 1.00000 4.53496 1.00000
+ 344 4.55458 1.00000 4.55458 1.00000
+ 345 4.57544 1.00000 4.57544 1.00000
+ 346 4.59344 1.00000 4.59344 1.00000
+ 347 4.61430 1.00000 4.61430 1.00000
+ 348 4.62361 1.00000 4.62361 1.00000
+ 349 4.65458 1.00000 4.65458 1.00000
+ 350 4.68659 1.00000 4.68659 1.00000
+ 351 4.70297 1.00000 4.70297 1.00000
+ 352 4.71153 1.00000 4.71153 1.00000
+ 353 4.71423 1.00000 4.71423 1.00000
+ 354 4.72423 1.00000 4.72423 1.00000
+ 355 4.74390 1.00000 4.74390 1.00000
+ 356 4.75381 1.00000 4.75381 1.00000
+ 357 4.76743 1.00000 4.76743 1.00000
+ 358 4.78761 1.00000 4.78761 1.00000
+ 359 4.84156 1.00000 4.84156 1.00000
+ 360 4.87646 1.00000 4.87646 1.00000
+ 361 4.88387 1.00000 4.88387 1.00000
+ 362 4.88462 1.00000 4.88462 1.00000
+ 363 4.89785 1.00000 4.89785 1.00000
+ 364 4.91996 1.00000 4.91996 1.00000
+ 365 4.92573 1.00000 4.92573 1.00000
+ 366 4.93479 1.00000 4.93479 1.00000
+ 367 4.94234 1.00000 4.94234 1.00000
+ 368 4.95734 1.00000 4.95734 1.00000
+ 369 4.97857 1.00000 4.97857 1.00000
+ 370 4.98448 1.00000 4.98448 1.00000
+ 371 5.11408 1.00000 5.11408 1.00000
+ 372 5.14948 1.00000 5.14948 1.00000
+ 373 5.15206 1.00000 5.15206 1.00000
+ 374 5.17000 1.00000 5.17000 1.00000
+ 375 5.26398 1.00000 5.26398 1.00000
+ 376 5.26812 1.00000 5.26812 1.00000
+ 377 5.26981 1.00000 5.26981 1.00000
+ 378 5.27170 1.00000 5.27170 1.00000
+ 379 5.38874 1.00000 5.38874 1.00000
+ 380 5.41183 1.00000 5.41183 1.00000
+ 381 5.41238 1.00000 5.41238 1.00000
+ 382 5.45673 1.00000 5.45673 1.00000
+ 383 5.47048 1.00000 5.47048 1.00000
+ 384 5.64966 1.00000 5.64966 1.00000
+ 385 8.83242 0.79389 8.83242 0.79389
+ 386 8.85297 0.75823 8.85297 0.75823
+ 387 8.85434 0.75572 8.85434 0.75572
+ 388 8.88625 0.69216 8.88625 0.69216
+ 389 11.78905 0.00000 11.78905 0.00000
+ 390 11.90886 0.00000 11.90886 0.00000
+ 391 12.49696 0.00000 12.49696 0.00000
+ 392 12.50547 0.00000 12.50547 0.00000
+ 393 12.51179 0.00000 12.51179 0.00000
+ 394 12.59351 0.00000 12.59351 0.00000
+ 395 12.61280 0.00000 12.61280 0.00000
+ 396 12.67517 0.00000 12.67517 0.00000
+ 397 12.67558 0.00000 12.67558 0.00000
+ 398 12.74911 0.00000 12.74911 0.00000
+ 399 12.75389 0.00000 12.75389 0.00000
+ 400 12.95497 0.00000 12.95497 0.00000
+ 401 13.23015 0.00000 13.23015 0.00000
+ 402 13.26711 0.00000 13.26711 0.00000
+ 403 13.34051 0.00000 13.34051 0.00000
+ 404 13.46816 0.00000 13.46816 0.00000
+ 405 14.05882 0.00000 14.05882 0.00000
+ 406 14.08985 0.00000 14.08985 0.00000
+ 407 14.10777 0.00000 14.10777 0.00000
+ 408 14.11677 0.00000 14.11677 0.00000
+ 409 14.12452 0.00000 14.12452 0.00000
+ 410 14.13572 0.00000 14.13572 0.00000
+ 411 14.28229 0.00000 14.28229 0.00000
+ 412 14.63549 0.00000 14.63549 0.00000
+ 413 14.63619 0.00000 14.63619 0.00000
+ 414 14.63704 0.00000 14.63704 0.00000
+ 415 14.67173 0.00000 14.67173 0.00000
+ 416 14.67416 0.00000 14.67416 0.00000
+ 417 14.81239 0.00000 14.81239 0.00000
+ 418 14.94102 0.00000 14.94102 0.00000
+ 419 14.94250 0.00000 14.94250 0.00000
+ 420 14.95817 0.00000 14.95817 0.00000
+ 421 15.11515 0.00000 15.11515 0.00000
+ 422 15.18927 0.00000 15.18927 0.00000
+ 423 15.24331 0.00000 15.24331 0.00000
+ 424 15.27945 0.00000 15.27945 0.00000
+ 425 15.27974 0.00000 15.27974 0.00000
+ 426 15.37265 0.00000 15.37265 0.00000
+ 427 15.48280 0.00000 15.48280 0.00000
+ 428 15.49474 0.00000 15.49474 0.00000
+ 429 15.52100 0.00000 15.52100 0.00000
+ 430 15.58783 0.00000 15.58783 0.00000
+ 431 15.59487 0.00000 15.59487 0.00000
+ 432 15.60192 0.00000 15.60192 0.00000
+ 433 15.65403 0.00000 15.65403 0.00000
+ 434 15.71135 0.00000 15.71135 0.00000
+ 435 15.74057 0.00000 15.74057 0.00000
+ 436 15.77925 0.00000 15.77925 0.00000
+ 437 15.81871 0.00000 15.81871 0.00000
+ 438 15.98318 0.00000 15.98318 0.00000
+ 439 16.38676 0.00000 16.38676 0.00000
+ 440 16.39230 0.00000 16.39230 0.00000
+ 441 16.41200 0.00000 16.41200 0.00000
+ 442 16.41840 0.00000 16.41840 0.00000
+ 443 16.42293 0.00000 16.42293 0.00000
+ 444 16.47201 0.00000 16.47201 0.00000
+ 445 16.49686 0.00000 16.49686 0.00000
+ 446 16.63413 0.00000 16.63413 0.00000
+ 447 16.79348 0.00000 16.79348 0.00000
+ 448 16.79775 0.00000 16.79775 0.00000
+ 449 16.86907 0.00000 16.86907 0.00000
+ 450 16.94745 0.00000 16.94745 0.00000
+ 451 17.03406 0.00000 17.03406 0.00000
+ 452 17.03638 0.00000 17.03638 0.00000
+ 453 17.07416 0.00000 17.07416 0.00000
+ 454 17.08804 0.00000 17.08804 0.00000
+ 455 17.09839 0.00000 17.09839 0.00000
+ 456 17.10082 0.00000 17.10082 0.00000
+ 457 17.10747 0.00000 17.10747 0.00000
+ 458 17.11660 0.00000 17.11660 0.00000
+ 459 17.13117 0.00000 17.13117 0.00000
+ 460 17.18478 0.00000 17.18478 0.00000
+ 461 17.26657 0.00000 17.26657 0.00000
+ 462 17.35535 0.00000 17.35535 0.00000
+ 463 17.40802 0.00000 17.40802 0.00000
+ 464 17.45719 0.00000 17.45719 0.00000
+ 465 17.52777 0.00000 17.52777 0.00000
+ 466 17.57334 0.00000 17.57334 0.00000
+ 467 17.58407 0.00000 17.58407 0.00000
+ 468 17.60271 0.00000 17.60271 0.00000
+ 469 17.60541 0.00000 17.60541 0.00000
+
+Fermi level: 8.96727
+
+Gap: 2.903 eV
+Transition (v -> c):
+ (s=0, k=0, n=388, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=389, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01333 0.02676 0.03791
+ 1 Mg 0.01805 -0.02260 -0.03891
+ 2 Mg -0.00268 -0.07697 -0.01710
+ 3 Mg 0.01607 0.07227 -0.01836
+ 4 Mg -0.00539 0.03551 -0.02100
+ 5 Mg 0.04264 0.04840 -0.05935
+ 6 Mg -0.00009 -0.07992 -0.02410
+ 7 Mg -0.01732 -0.04791 -0.05666
+ 8 Mg 0.06122 -0.01839 0.01971
+ 9 Mg 0.16494 -0.10660 -0.16243
+ 10 Mg 0.02604 -0.08685 -0.24464
+ 11 Mg -0.07272 0.22773 -0.06143
+ 12 Mg -0.91418 -1.09798 1.32533
+ 13 Mg 0.14918 0.19949 0.06075
+ 14 Mg -0.02348 0.03245 -0.01101
+ 15 Mg -0.12944 0.14088 -0.19081
+ 16 Mg 0.27004 0.08274 0.02595
+ 17 Mg -0.02782 -0.03430 -0.00978
+ 18 Mg -0.02589 -0.04936 -0.05193
+ 19 Mg 0.01376 0.07468 0.04832
+ 20 Mg -0.18976 -0.16660 0.03331
+ 21 Mg -0.01255 1.88827 0.55584
+ 22 Mg 0.02840 -0.19385 0.15166
+ 23 Mg -0.04085 0.05903 0.02287
+ 24 Mg 1.83323 -0.63354 -0.19130
+ 25 Mg -0.93255 -0.14819 -1.73412
+ 26 Mg 0.02755 0.03672 0.00648
+ 27 Mg -0.08252 0.02724 0.00974
+ 28 Mg -0.13428 0.01440 0.24916
+ 29 Mg -0.03596 -0.03173 -0.00910
+ 30 Mg -0.00941 -0.03033 0.05870
+ 31 Mg -0.05354 -0.02096 0.03389
+ 32 Mg 0.07474 -0.06768 -0.02032
+ 33 Mg -0.19340 -0.12399 -0.12351
+ 34 Mg 0.16078 -0.17147 0.07856
+ 35 Mg -0.04204 0.06247 0.01369
+ 36 Mg -0.07459 0.16162 0.18436
+ 37 Mg 0.02433 0.05160 0.05239
+ 38 Mg 0.03149 0.03434 0.01317
+ 39 Mg -0.01816 0.02899 0.03172
+ 40 Mg 0.06036 -0.00171 -0.02899
+ 41 Mg 0.01473 -0.02711 -0.03327
+ 42 Mg 0.00691 -0.07536 -0.02241
+ 43 Mg -0.03748 -0.08668 0.04166
+ 44 Mg 0.01836 0.05059 0.05569
+ 45 Mg 0.02462 0.07010 -0.01327
+ 46 Mg 0.04081 0.00592 0.07627
+ 47 Mg -0.03391 -0.03924 -0.07288
+ 48 O 0.06177 0.01764 0.11085
+ 49 O 0.03892 0.01134 0.01996
+ 50 O 0.01936 0.04369 -0.00200
+ 51 O 0.15703 0.01912 0.00944
+ 52 O -0.00527 -0.03673 -0.01103
+ 53 O -0.11979 -0.23168 0.12957
+ 54 O -0.04179 -0.02941 -0.00544
+ 55 O -0.02770 0.15661 -0.01590
+ 56 O -0.03833 0.01503 0.00156
+ 57 O -0.00966 0.03048 0.03679
+ 58 O -7.65588 2.57976 0.81424
+ 59 O -0.19829 0.02502 -0.15683
+ 60 O 0.00793 -7.78482 -2.38244
+ 61 O -0.12993 -0.05770 -0.10378
+ 62 O -0.00239 -0.04843 -0.01626
+ 63 O 0.22036 -0.17417 -0.05822
+ 64 O -0.09601 -0.13561 -0.22907
+ 65 O -0.04209 0.01881 -0.00052
+ 66 O 0.07456 0.26583 -0.04357
+ 67 O 0.01098 0.02336 -0.02565
+ 68 O 0.06713 0.19875 0.16878
+ 69 O 3.84454 4.52406 -5.53548
+ 70 O -0.07015 0.05301 -0.12451
+ 71 O -0.04055 -0.09947 0.23007
+ 72 O 0.12692 -0.06433 -0.08557
+ 73 O -0.01196 -0.03780 -0.16877
+ 74 O 0.01204 -0.03967 -0.00404
+ 75 O 0.03779 0.01253 -0.02272
+ 76 O 0.01815 -0.01928 -0.03851
+ 77 O 0.01020 0.02765 -0.02937
+ 78 O -0.01103 0.03856 0.01475
+ 79 O 0.02188 0.03581 0.01937
+ 80 O 0.06872 0.15413 0.04757
+ 81 O 0.24145 -0.00049 -0.09840
+ 82 O -0.04281 0.05135 -0.24289
+ 83 O 0.23073 -0.05367 0.08041
+ 84 O 0.01420 -0.03342 -0.02182
+ 85 O -0.00569 -0.04898 -0.01444
+ 86 O 0.12400 -0.09888 0.03851
+ 87 O -0.01148 0.00282 0.04777
+ 88 O -0.02952 0.00114 0.01444
+ 89 O -0.03971 0.13577 0.10748
+ 90 O -0.14641 0.22846 0.07842
+ 91 O -0.08122 -0.02096 0.14014
+ 92 O -0.19091 -0.07358 0.14021
+ 93 O -0.01070 -0.12167 0.11296
+ 94 O -0.12380 -0.10667 0.05283
+ 95 O 0.02457 -0.00947 0.02797
+ 96 O 3.77018 0.65149 7.01819
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297004 0.145641 7.828360 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577830 -2.179205 7.115643 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156214 5.228217 7.827574 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437221 2.906208 7.115936 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859286 0.145766 7.827519 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718116 0.581727 6.403731 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578087 -2.180024 7.115854 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000247 -1.743790 5.692150 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.577213 -1.307592 4.270001 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.002356 5.227794 7.825498 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.577716 5.663852 6.401084 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.717686 2.908429 7.115321 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.872422 3.325267 5.711892 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.877032 3.779579 4.270587 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437115 0.581499 6.404422 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.857513 1.018824 4.978613 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.714868 1.453770 3.558470 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.155778 -1.743596 5.692819 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.577718 -1.308034 4.268978 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000197 -0.870486 2.847170 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.575377 5.662713 6.405055 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.000179 6.127845 4.989280 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.577682 6.533877 3.560266 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296230 3.341796 5.693286 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.744914 3.767678 4.266986 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.872685 4.210388 2.821706 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015932 1.017336 4.981432 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.436272 1.452977 3.558239 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857444 1.888570 2.138419 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.155662 -0.872006 2.846350 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.577954 -0.436210 1.424078 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.000765 -0.000299 0.000484 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.157244 6.099903 4.981049 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.575325 6.534875 3.556335 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.002297 6.969973 2.135982 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296213 4.213398 2.846675 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.717660 4.650590 1.425873 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859015 5.084795 0.000748 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015988 1.888855 2.135048 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437191 2.324555 0.712073 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.735126 -0.435801 1.422826 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156386 -0.000387 -0.000475 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156275 6.971346 2.134540 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.577553 7.406961 0.712215 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.875163 4.649004 1.424035 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.297165 5.085059 -0.000190 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.594210 2.324225 0.712709 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.733780 7.407638 0.710579 ( 0.0000, 0.0000, 0.0000)
+ 48 O 0.000883 4.358016 4.449208 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.297369 -0.145097 4.625814 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.297090 7.699341 3.913881 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.439694 4.939072 4.625664 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.156101 2.614134 3.913752 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.861074 -0.148569 4.627380 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.874304 0.290097 3.202212 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.859758 7.700954 3.913682 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.874354 8.134707 2.490692 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.296675 8.570705 1.067955 ( 0.0000, 0.0000, 0.0000)
+ 58 O -1.828095 4.975653 4.637161 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.012706 5.374933 3.200049 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000113 2.503447 3.879874 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.732408 3.049611 2.489187 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156142 3.485519 1.067197 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.721873 0.288029 3.201458 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.860734 0.724357 1.775777 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.874300 1.162339 0.355803 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.719790 8.138290 2.490047 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859206 8.570603 1.067063 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.719684 6.394227 8.186040 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.914285 5.439205 3.123211 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.719727 5.811109 1.777271 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.014959 6.244707 0.359097 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.579901 3.049516 2.489447 ( 0.0000, 0.0000, 0.0000)
+ 73 O -0.000171 3.485671 1.065019 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.578260 1.306762 8.183571 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.297353 0.726473 1.778725 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.718984 1.161795 0.355260 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.296959 -1.016417 7.471589 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.437608 6.391938 8.183839 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.297126 6.827675 6.760666 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.719707 7.265142 5.337829 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.440900 5.810345 1.777644 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.858751 6.246862 0.352340 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.440747 4.066480 7.473158 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.577885 1.306852 8.183317 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.156095 1.742406 6.760183 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.579859 2.177469 5.337699 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859527 -1.016771 7.472691 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.437872 -0.581019 6.048975 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.859930 6.829103 6.761924 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.439542 7.266204 5.338269 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.719886 4.066947 7.474011 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.299540 4.501972 6.050772 ( 0.0000, 0.0000, 0.0000)
+ 93 O -0.000153 1.741368 6.762003 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.579857 2.177358 5.337904 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.719076 -0.581170 6.049168 ( 0.0000, 0.0000, 0.0000)
+ 96 O 0.913222 4.512330 6.149029 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:54:22 105.379257 -2.06 -0.0000
+iter: 2 17:54:27 105.432589 -3.26 -2.72 -0.0000
+iter: 3 17:54:32 105.435167c -4.42 -2.84 -0.0000
+iter: 4 17:54:37 105.451909c -3.65 -2.86 -0.0000
+iter: 5 17:54:42 105.459430c -5.13 -3.20 -0.0000
+iter: 6 17:54:47 105.456407c -4.97 -3.25 -0.0000
+iter: 7 17:54:52 105.456714c -5.29 -3.56 -0.0000
+iter: 8 17:54:58 105.458072c -6.08 -3.73 -0.0000
+iter: 9 17:55:04 105.457989c -6.43 -3.91 -0.0000
+iter: 10 17:55:09 105.457964c -7.22 -4.00c +0.0000
+iter: 11 17:55:14 105.457936c -6.18 -4.10c +0.0000
+iter: 12 17:55:19 105.457954c -6.94 -4.51c +0.0000
+iter: 13 17:55:24 105.457922c -7.66c -4.51c +0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (0.018527, -0.015138, -0.033231) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1188.805301
+Potential: +1830.679390
+External: +0.000000
+XC: -547.908544
+Entropy (-ST): -0.398008
+Local: +11.691381
+SIC: +0.000000
+--------------------------
+Free energy: +105.258918
+Extrapolated: +105.457922
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -66.97685 1.00000 -66.97685 1.00000
+ 1 -66.97477 1.00000 -66.97477 1.00000
+ 2 -66.97429 1.00000 -66.97429 1.00000
+ 3 -66.97386 1.00000 -66.97386 1.00000
+ 4 -66.97327 1.00000 -66.97327 1.00000
+ 5 -66.97237 1.00000 -66.97237 1.00000
+ 6 -66.97195 1.00000 -66.97195 1.00000
+ 7 -66.97128 1.00000 -66.97128 1.00000
+ 8 -66.95410 1.00000 -66.95410 1.00000
+ 9 -66.95351 1.00000 -66.95351 1.00000
+ 10 -66.93682 1.00000 -66.93682 1.00000
+ 11 -66.93497 1.00000 -66.93497 1.00000
+ 12 -66.93409 1.00000 -66.93409 1.00000
+ 13 -66.93379 1.00000 -66.93379 1.00000
+ 14 -66.91238 1.00000 -66.91238 1.00000
+ 15 -66.91123 1.00000 -66.91123 1.00000
+ 16 -66.91061 1.00000 -66.91061 1.00000
+ 17 -66.91007 1.00000 -66.91007 1.00000
+ 18 -66.89221 1.00000 -66.89221 1.00000
+ 19 -66.89123 1.00000 -66.89123 1.00000
+ 20 -66.88086 1.00000 -66.88086 1.00000
+ 21 -66.87902 1.00000 -66.87902 1.00000
+ 22 -66.87820 1.00000 -66.87820 1.00000
+ 23 -66.87812 1.00000 -66.87812 1.00000
+ 24 -66.87741 1.00000 -66.87741 1.00000
+ 25 -66.87674 1.00000 -66.87674 1.00000
+ 26 -66.87655 1.00000 -66.87655 1.00000
+ 27 -66.87414 1.00000 -66.87414 1.00000
+ 28 -66.87351 1.00000 -66.87351 1.00000
+ 29 -66.86495 1.00000 -66.86495 1.00000
+ 30 -66.85635 1.00000 -66.85635 1.00000
+ 31 -66.85562 1.00000 -66.85562 1.00000
+ 32 -66.58762 1.00000 -66.58762 1.00000
+ 33 -66.58677 1.00000 -66.58677 1.00000
+ 34 -66.58615 1.00000 -66.58615 1.00000
+ 35 -66.58558 1.00000 -66.58558 1.00000
+ 36 -66.58499 1.00000 -66.58499 1.00000
+ 37 -66.58428 1.00000 -66.58428 1.00000
+ 38 -66.57830 1.00000 -66.57830 1.00000
+ 39 -66.57734 1.00000 -66.57734 1.00000
+ 40 -66.57589 1.00000 -66.57589 1.00000
+ 41 -66.57493 1.00000 -66.57493 1.00000
+ 42 -66.56524 1.00000 -66.56524 1.00000
+ 43 -66.56435 1.00000 -66.56435 1.00000
+ 44 -66.13636 1.00000 -66.13636 1.00000
+ 45 -66.12533 1.00000 -66.12533 1.00000
+ 46 -66.12457 1.00000 -66.12457 1.00000
+ 47 -66.11976 1.00000 -66.11976 1.00000
+ 48 -33.74664 1.00000 -33.74664 1.00000
+ 49 -33.74050 1.00000 -33.74050 1.00000
+ 50 -33.74043 1.00000 -33.74043 1.00000
+ 51 -33.73496 1.00000 -33.73496 1.00000
+ 52 -33.73137 1.00000 -33.73137 1.00000
+ 53 -33.73123 1.00000 -33.73123 1.00000
+ 54 -33.73040 1.00000 -33.73040 1.00000
+ 55 -33.72416 1.00000 -33.72416 1.00000
+ 56 -33.72361 1.00000 -33.72361 1.00000
+ 57 -33.72208 1.00000 -33.72208 1.00000
+ 58 -33.71973 1.00000 -33.71973 1.00000
+ 59 -33.71875 1.00000 -33.71875 1.00000
+ 60 -33.71431 1.00000 -33.71431 1.00000
+ 61 -33.71028 1.00000 -33.71028 1.00000
+ 62 -33.70905 1.00000 -33.70905 1.00000
+ 63 -33.70824 1.00000 -33.70824 1.00000
+ 64 -33.70538 1.00000 -33.70538 1.00000
+ 65 -33.70525 1.00000 -33.70525 1.00000
+ 66 -33.70205 1.00000 -33.70205 1.00000
+ 67 -33.70165 1.00000 -33.70165 1.00000
+ 68 -33.70137 1.00000 -33.70137 1.00000
+ 69 -33.69902 1.00000 -33.69902 1.00000
+ 70 -33.69820 1.00000 -33.69820 1.00000
+ 71 -33.69501 1.00000 -33.69501 1.00000
+ 72 -33.69190 1.00000 -33.69190 1.00000
+ 73 -33.68900 1.00000 -33.68900 1.00000
+ 74 -33.68779 1.00000 -33.68779 1.00000
+ 75 -33.68479 1.00000 -33.68479 1.00000
+ 76 -33.68455 1.00000 -33.68455 1.00000
+ 77 -33.68304 1.00000 -33.68304 1.00000
+ 78 -33.67725 1.00000 -33.67725 1.00000
+ 79 -33.67664 1.00000 -33.67664 1.00000
+ 80 -33.67522 1.00000 -33.67522 1.00000
+ 81 -33.67298 1.00000 -33.67298 1.00000
+ 82 -33.67012 1.00000 -33.67012 1.00000
+ 83 -33.66971 1.00000 -33.66971 1.00000
+ 84 -33.66596 1.00000 -33.66596 1.00000
+ 85 -33.66550 1.00000 -33.66550 1.00000
+ 86 -33.66403 1.00000 -33.66403 1.00000
+ 87 -33.66155 1.00000 -33.66155 1.00000
+ 88 -33.66052 1.00000 -33.66052 1.00000
+ 89 -33.65986 1.00000 -33.65986 1.00000
+ 90 -33.65766 1.00000 -33.65766 1.00000
+ 91 -33.65757 1.00000 -33.65757 1.00000
+ 92 -33.65381 1.00000 -33.65381 1.00000
+ 93 -33.65159 1.00000 -33.65159 1.00000
+ 94 -33.65003 1.00000 -33.65003 1.00000
+ 95 -33.64798 1.00000 -33.64798 1.00000
+ 96 -33.64578 1.00000 -33.64578 1.00000
+ 97 -33.64490 1.00000 -33.64490 1.00000
+ 98 -33.64466 1.00000 -33.64466 1.00000
+ 99 -33.64324 1.00000 -33.64324 1.00000
+ 100 -33.63779 1.00000 -33.63779 1.00000
+ 101 -33.63611 1.00000 -33.63611 1.00000
+ 102 -33.63351 1.00000 -33.63351 1.00000
+ 103 -33.63269 1.00000 -33.63269 1.00000
+ 104 -33.63160 1.00000 -33.63160 1.00000
+ 105 -33.62818 1.00000 -33.62818 1.00000
+ 106 -33.62797 1.00000 -33.62797 1.00000
+ 107 -33.62680 1.00000 -33.62680 1.00000
+ 108 -33.62592 1.00000 -33.62592 1.00000
+ 109 -33.62463 1.00000 -33.62463 1.00000
+ 110 -33.62389 1.00000 -33.62389 1.00000
+ 111 -33.62312 1.00000 -33.62312 1.00000
+ 112 -33.62022 1.00000 -33.62022 1.00000
+ 113 -33.61987 1.00000 -33.61987 1.00000
+ 114 -33.61931 1.00000 -33.61931 1.00000
+ 115 -33.61889 1.00000 -33.61889 1.00000
+ 116 -33.61879 1.00000 -33.61879 1.00000
+ 117 -33.61768 1.00000 -33.61768 1.00000
+ 118 -33.61749 1.00000 -33.61749 1.00000
+ 119 -33.61503 1.00000 -33.61503 1.00000
+ 120 -33.61157 1.00000 -33.61157 1.00000
+ 121 -33.61010 1.00000 -33.61010 1.00000
+ 122 -33.60790 1.00000 -33.60790 1.00000
+ 123 -33.60778 1.00000 -33.60778 1.00000
+ 124 -33.60545 1.00000 -33.60545 1.00000
+ 125 -33.60476 1.00000 -33.60476 1.00000
+ 126 -33.60456 1.00000 -33.60456 1.00000
+ 127 -33.60212 1.00000 -33.60212 1.00000
+ 128 -33.60067 1.00000 -33.60067 1.00000
+ 129 -33.60035 1.00000 -33.60035 1.00000
+ 130 -33.59900 1.00000 -33.59900 1.00000
+ 131 -33.59561 1.00000 -33.59561 1.00000
+ 132 -33.59456 1.00000 -33.59456 1.00000
+ 133 -33.59421 1.00000 -33.59421 1.00000
+ 134 -33.59373 1.00000 -33.59373 1.00000
+ 135 -33.59184 1.00000 -33.59184 1.00000
+ 136 -33.59010 1.00000 -33.59010 1.00000
+ 137 -33.58734 1.00000 -33.58734 1.00000
+ 138 -33.58590 1.00000 -33.58590 1.00000
+ 139 -33.58444 1.00000 -33.58444 1.00000
+ 140 -33.57683 1.00000 -33.57683 1.00000
+ 141 -33.57602 1.00000 -33.57602 1.00000
+ 142 -33.57511 1.00000 -33.57511 1.00000
+ 143 -33.57318 1.00000 -33.57318 1.00000
+ 144 -33.34547 1.00000 -33.34547 1.00000
+ 145 -33.34152 1.00000 -33.34152 1.00000
+ 146 -33.34132 1.00000 -33.34132 1.00000
+ 147 -33.34074 1.00000 -33.34074 1.00000
+ 148 -33.33916 1.00000 -33.33916 1.00000
+ 149 -33.33613 1.00000 -33.33613 1.00000
+ 150 -33.33555 1.00000 -33.33555 1.00000
+ 151 -33.33439 1.00000 -33.33439 1.00000
+ 152 -33.33317 1.00000 -33.33317 1.00000
+ 153 -33.32746 1.00000 -33.32746 1.00000
+ 154 -33.32691 1.00000 -33.32691 1.00000
+ 155 -33.32281 1.00000 -33.32281 1.00000
+ 156 -33.32263 1.00000 -33.32263 1.00000
+ 157 -33.32139 1.00000 -33.32139 1.00000
+ 158 -33.32102 1.00000 -33.32102 1.00000
+ 159 -33.32056 1.00000 -33.32056 1.00000
+ 160 -33.32013 1.00000 -33.32013 1.00000
+ 161 -33.31941 1.00000 -33.31941 1.00000
+ 162 -33.31819 1.00000 -33.31819 1.00000
+ 163 -33.31572 1.00000 -33.31572 1.00000
+ 164 -33.31450 1.00000 -33.31450 1.00000
+ 165 -33.31267 1.00000 -33.31267 1.00000
+ 166 -33.31229 1.00000 -33.31229 1.00000
+ 167 -33.30830 1.00000 -33.30830 1.00000
+ 168 -33.30732 1.00000 -33.30732 1.00000
+ 169 -33.30703 1.00000 -33.30703 1.00000
+ 170 -33.30441 1.00000 -33.30441 1.00000
+ 171 -33.29849 1.00000 -33.29849 1.00000
+ 172 -33.28948 1.00000 -33.28948 1.00000
+ 173 -33.28828 1.00000 -33.28828 1.00000
+ 174 -33.28752 1.00000 -33.28752 1.00000
+ 175 -33.28597 1.00000 -33.28597 1.00000
+ 176 -33.27803 1.00000 -33.27803 1.00000
+ 177 -33.27708 1.00000 -33.27708 1.00000
+ 178 -33.27186 1.00000 -33.27186 1.00000
+ 179 -33.26807 1.00000 -33.26807 1.00000
+ 180 -32.89348 1.00000 -32.89348 1.00000
+ 181 -32.89242 1.00000 -32.89242 1.00000
+ 182 -32.88549 1.00000 -32.88549 1.00000
+ 183 -32.88321 1.00000 -32.88321 1.00000
+ 184 -32.88200 1.00000 -32.88200 1.00000
+ 185 -32.87581 1.00000 -32.87581 1.00000
+ 186 -32.87240 1.00000 -32.87240 1.00000
+ 187 -32.87215 1.00000 -32.87215 1.00000
+ 188 -32.87082 1.00000 -32.87082 1.00000
+ 189 -32.82047 1.00000 -32.82047 1.00000
+ 190 -32.81230 1.00000 -32.81230 1.00000
+ 191 -32.80808 1.00000 -32.80808 1.00000
+ 192 -14.45250 1.00000 -14.45250 1.00000
+ 193 -14.06294 1.00000 -14.06294 1.00000
+ 194 -13.95063 1.00000 -13.95063 1.00000
+ 195 -13.89831 1.00000 -13.89831 1.00000
+ 196 -13.88943 1.00000 -13.88943 1.00000
+ 197 -13.87960 1.00000 -13.87960 1.00000
+ 198 -13.85664 1.00000 -13.85664 1.00000
+ 199 -13.82180 1.00000 -13.82180 1.00000
+ 200 -13.80667 1.00000 -13.80667 1.00000
+ 201 -13.74901 1.00000 -13.74901 1.00000
+ 202 -13.72861 1.00000 -13.72861 1.00000
+ 203 -13.71487 1.00000 -13.71487 1.00000
+ 204 -13.63821 1.00000 -13.63821 1.00000
+ 205 -13.60372 1.00000 -13.60372 1.00000
+ 206 -13.57090 1.00000 -13.57090 1.00000
+ 207 -13.54966 1.00000 -13.54966 1.00000
+ 208 -13.53368 1.00000 -13.53368 1.00000
+ 209 -13.45301 1.00000 -13.45301 1.00000
+ 210 -13.43839 1.00000 -13.43839 1.00000
+ 211 -13.43327 1.00000 -13.43327 1.00000
+ 212 -13.42855 1.00000 -13.42855 1.00000
+ 213 -13.41465 1.00000 -13.41465 1.00000
+ 214 -13.40848 1.00000 -13.40848 1.00000
+ 215 -13.39780 1.00000 -13.39780 1.00000
+ 216 -13.37923 1.00000 -13.37923 1.00000
+ 217 -13.37487 1.00000 -13.37487 1.00000
+ 218 -13.35283 1.00000 -13.35283 1.00000
+ 219 -13.34231 1.00000 -13.34231 1.00000
+ 220 -13.33005 1.00000 -13.33005 1.00000
+ 221 -13.32891 1.00000 -13.32891 1.00000
+ 222 -13.31602 1.00000 -13.31602 1.00000
+ 223 -13.29123 1.00000 -13.29123 1.00000
+ 224 -13.28978 1.00000 -13.28978 1.00000
+ 225 -13.28156 1.00000 -13.28156 1.00000
+ 226 -13.26440 1.00000 -13.26440 1.00000
+ 227 -13.25946 1.00000 -13.25946 1.00000
+ 228 -13.24296 1.00000 -13.24296 1.00000
+ 229 -13.24262 1.00000 -13.24262 1.00000
+ 230 -13.22914 1.00000 -13.22914 1.00000
+ 231 -13.22420 1.00000 -13.22420 1.00000
+ 232 -13.21047 1.00000 -13.21047 1.00000
+ 233 -13.19620 1.00000 -13.19620 1.00000
+ 234 -13.17866 1.00000 -13.17866 1.00000
+ 235 -13.16283 1.00000 -13.16283 1.00000
+ 236 -13.15880 1.00000 -13.15880 1.00000
+ 237 -12.56477 1.00000 -12.56477 1.00000
+ 238 -12.53772 1.00000 -12.53772 1.00000
+ 239 -12.53037 1.00000 -12.53037 1.00000
+ 240 -10.50940 1.00000 -10.50940 1.00000
+ 241 0.35455 1.00000 0.35455 1.00000
+ 242 0.35524 1.00000 0.35524 1.00000
+ 243 0.35586 1.00000 0.35586 1.00000
+ 244 0.39711 1.00000 0.39711 1.00000
+ 245 0.81088 1.00000 0.81088 1.00000
+ 246 0.81196 1.00000 0.81196 1.00000
+ 247 0.83798 1.00000 0.83798 1.00000
+ 248 1.24819 1.00000 1.24819 1.00000
+ 249 1.29441 1.00000 1.29441 1.00000
+ 250 1.29520 1.00000 1.29520 1.00000
+ 251 1.31404 1.00000 1.31404 1.00000
+ 252 1.31532 1.00000 1.31532 1.00000
+ 253 1.37230 1.00000 1.37230 1.00000
+ 254 1.48758 1.00000 1.48758 1.00000
+ 255 1.48960 1.00000 1.48960 1.00000
+ 256 1.51188 1.00000 1.51188 1.00000
+ 257 1.51495 1.00000 1.51495 1.00000
+ 258 1.51836 1.00000 1.51836 1.00000
+ 259 1.53869 1.00000 1.53869 1.00000
+ 260 1.54260 1.00000 1.54260 1.00000
+ 261 1.54762 1.00000 1.54762 1.00000
+ 262 1.55388 1.00000 1.55388 1.00000
+ 263 1.56117 1.00000 1.56117 1.00000
+ 264 1.57065 1.00000 1.57065 1.00000
+ 265 1.59207 1.00000 1.59207 1.00000
+ 266 1.61300 1.00000 1.61300 1.00000
+ 267 1.62577 1.00000 1.62577 1.00000
+ 268 1.63686 1.00000 1.63686 1.00000
+ 269 1.69695 1.00000 1.69695 1.00000
+ 270 1.75964 1.00000 1.75964 1.00000
+ 271 1.77376 1.00000 1.77376 1.00000
+ 272 1.79515 1.00000 1.79515 1.00000
+ 273 1.82639 1.00000 1.82639 1.00000
+ 274 1.86486 1.00000 1.86486 1.00000
+ 275 2.04243 1.00000 2.04243 1.00000
+ 276 2.06540 1.00000 2.06540 1.00000
+ 277 2.11108 1.00000 2.11108 1.00000
+ 278 2.12754 1.00000 2.12754 1.00000
+ 279 2.16357 1.00000 2.16357 1.00000
+ 280 2.22454 1.00000 2.22454 1.00000
+ 281 2.28308 1.00000 2.28308 1.00000
+ 282 2.40894 1.00000 2.40894 1.00000
+ 283 2.42657 1.00000 2.42657 1.00000
+ 284 2.44639 1.00000 2.44639 1.00000
+ 285 2.46675 1.00000 2.46675 1.00000
+ 286 2.47081 1.00000 2.47081 1.00000
+ 287 2.52968 1.00000 2.52968 1.00000
+ 288 2.54041 1.00000 2.54041 1.00000
+ 289 2.54196 1.00000 2.54196 1.00000
+ 290 2.62823 1.00000 2.62823 1.00000
+ 291 2.67818 1.00000 2.67818 1.00000
+ 292 2.68816 1.00000 2.68816 1.00000
+ 293 2.71463 1.00000 2.71463 1.00000
+ 294 2.73227 1.00000 2.73227 1.00000
+ 295 2.82133 1.00000 2.82133 1.00000
+ 296 2.85857 1.00000 2.85857 1.00000
+ 297 2.91587 1.00000 2.91587 1.00000
+ 298 2.93817 1.00000 2.93817 1.00000
+ 299 2.95266 1.00000 2.95266 1.00000
+ 300 3.04428 1.00000 3.04428 1.00000
+ 301 3.13859 1.00000 3.13859 1.00000
+ 302 3.28625 1.00000 3.28625 1.00000
+ 303 3.28631 1.00000 3.28631 1.00000
+ 304 3.31301 1.00000 3.31301 1.00000
+ 305 3.32506 1.00000 3.32506 1.00000
+ 306 3.34817 1.00000 3.34817 1.00000
+ 307 3.54059 1.00000 3.54059 1.00000
+ 308 3.54403 1.00000 3.54403 1.00000
+ 309 3.59373 1.00000 3.59373 1.00000
+ 310 3.62653 1.00000 3.62653 1.00000
+ 311 3.73414 1.00000 3.73414 1.00000
+ 312 3.79533 1.00000 3.79533 1.00000
+ 313 3.92485 1.00000 3.92485 1.00000
+ 314 4.06048 1.00000 4.06048 1.00000
+ 315 4.06563 1.00000 4.06563 1.00000
+ 316 4.07193 1.00000 4.07193 1.00000
+ 317 4.09171 1.00000 4.09171 1.00000
+ 318 4.10493 1.00000 4.10493 1.00000
+ 319 4.13039 1.00000 4.13039 1.00000
+ 320 4.14185 1.00000 4.14185 1.00000
+ 321 4.16086 1.00000 4.16086 1.00000
+ 322 4.16221 1.00000 4.16221 1.00000
+ 323 4.16986 1.00000 4.16986 1.00000
+ 324 4.22209 1.00000 4.22209 1.00000
+ 325 4.23199 1.00000 4.23199 1.00000
+ 326 4.25406 1.00000 4.25406 1.00000
+ 327 4.27890 1.00000 4.27890 1.00000
+ 328 4.28976 1.00000 4.28976 1.00000
+ 329 4.30001 1.00000 4.30001 1.00000
+ 330 4.30299 1.00000 4.30299 1.00000
+ 331 4.31167 1.00000 4.31167 1.00000
+ 332 4.31726 1.00000 4.31726 1.00000
+ 333 4.32843 1.00000 4.32843 1.00000
+ 334 4.33687 1.00000 4.33687 1.00000
+ 335 4.34844 1.00000 4.34844 1.00000
+ 336 4.39710 1.00000 4.39710 1.00000
+ 337 4.40554 1.00000 4.40554 1.00000
+ 338 4.42834 1.00000 4.42834 1.00000
+ 339 4.44621 1.00000 4.44621 1.00000
+ 340 4.45342 1.00000 4.45342 1.00000
+ 341 4.47371 1.00000 4.47371 1.00000
+ 342 4.47413 1.00000 4.47413 1.00000
+ 343 4.51170 1.00000 4.51170 1.00000
+ 344 4.53353 1.00000 4.53353 1.00000
+ 345 4.55950 1.00000 4.55950 1.00000
+ 346 4.56464 1.00000 4.56464 1.00000
+ 347 4.58726 1.00000 4.58726 1.00000
+ 348 4.61712 1.00000 4.61712 1.00000
+ 349 4.62213 1.00000 4.62213 1.00000
+ 350 4.66037 1.00000 4.66037 1.00000
+ 351 4.66434 1.00000 4.66434 1.00000
+ 352 4.68798 1.00000 4.68798 1.00000
+ 353 4.69231 1.00000 4.69231 1.00000
+ 354 4.70163 1.00000 4.70163 1.00000
+ 355 4.75303 1.00000 4.75303 1.00000
+ 356 4.75799 1.00000 4.75799 1.00000
+ 357 4.77176 1.00000 4.77176 1.00000
+ 358 4.81766 1.00000 4.81766 1.00000
+ 359 4.83858 1.00000 4.83858 1.00000
+ 360 4.84638 1.00000 4.84638 1.00000
+ 361 4.85684 1.00000 4.85684 1.00000
+ 362 4.86431 1.00000 4.86431 1.00000
+ 363 4.87586 1.00000 4.87586 1.00000
+ 364 4.88329 1.00000 4.88329 1.00000
+ 365 4.94574 1.00000 4.94574 1.00000
+ 366 4.97826 1.00000 4.97826 1.00000
+ 367 4.98298 1.00000 4.98298 1.00000
+ 368 5.00916 1.00000 5.00916 1.00000
+ 369 5.01957 1.00000 5.01957 1.00000
+ 370 5.06513 1.00000 5.06513 1.00000
+ 371 5.08837 1.00000 5.08837 1.00000
+ 372 5.16802 1.00000 5.16802 1.00000
+ 373 5.23140 1.00000 5.23140 1.00000
+ 374 5.23619 1.00000 5.23619 1.00000
+ 375 5.23931 1.00000 5.23931 1.00000
+ 376 5.24795 1.00000 5.24795 1.00000
+ 377 5.30438 1.00000 5.30438 1.00000
+ 378 5.33583 1.00000 5.33583 1.00000
+ 379 5.41689 1.00000 5.41689 1.00000
+ 380 5.50398 1.00000 5.50398 1.00000
+ 381 5.52570 1.00000 5.52570 1.00000
+ 382 5.52762 1.00000 5.52762 1.00000
+ 383 5.57301 1.00000 5.57301 1.00000
+ 384 5.64736 1.00000 5.64736 1.00000
+ 385 8.67348 0.86689 8.67348 0.86689
+ 386 8.69781 0.83622 8.69781 0.83622
+ 387 8.70438 0.82703 8.70438 0.82703
+ 388 8.87292 0.46986 8.87292 0.46986
+ 389 11.77257 0.00000 11.77257 0.00000
+ 390 11.89953 0.00000 11.89953 0.00000
+ 391 12.48260 0.00000 12.48260 0.00000
+ 392 12.50227 0.00000 12.50227 0.00000
+ 393 12.50292 0.00000 12.50292 0.00000
+ 394 12.58931 0.00000 12.58931 0.00000
+ 395 12.60737 0.00000 12.60737 0.00000
+ 396 12.64378 0.00000 12.64378 0.00000
+ 397 12.66306 0.00000 12.66306 0.00000
+ 398 12.74006 0.00000 12.74006 0.00000
+ 399 12.76932 0.00000 12.76932 0.00000
+ 400 12.99110 0.00000 12.99110 0.00000
+ 401 13.21441 0.00000 13.21441 0.00000
+ 402 13.25556 0.00000 13.25556 0.00000
+ 403 13.37327 0.00000 13.37327 0.00000
+ 404 13.51270 0.00000 13.51270 0.00000
+ 405 14.05291 0.00000 14.05291 0.00000
+ 406 14.07603 0.00000 14.07603 0.00000
+ 407 14.09787 0.00000 14.09787 0.00000
+ 408 14.12034 0.00000 14.12034 0.00000
+ 409 14.14176 0.00000 14.14176 0.00000
+ 410 14.17345 0.00000 14.17345 0.00000
+ 411 14.28292 0.00000 14.28292 0.00000
+ 412 14.61391 0.00000 14.61391 0.00000
+ 413 14.61532 0.00000 14.61532 0.00000
+ 414 14.62538 0.00000 14.62538 0.00000
+ 415 14.67638 0.00000 14.67638 0.00000
+ 416 14.67993 0.00000 14.67993 0.00000
+ 417 14.82491 0.00000 14.82491 0.00000
+ 418 14.94348 0.00000 14.94348 0.00000
+ 419 14.94734 0.00000 14.94734 0.00000
+ 420 15.01688 0.00000 15.01688 0.00000
+ 421 15.11081 0.00000 15.11081 0.00000
+ 422 15.17440 0.00000 15.17440 0.00000
+ 423 15.24247 0.00000 15.24247 0.00000
+ 424 15.27489 0.00000 15.27489 0.00000
+ 425 15.31419 0.00000 15.31419 0.00000
+ 426 15.39080 0.00000 15.39080 0.00000
+ 427 15.47895 0.00000 15.47895 0.00000
+ 428 15.48876 0.00000 15.48876 0.00000
+ 429 15.52018 0.00000 15.52018 0.00000
+ 430 15.57295 0.00000 15.57295 0.00000
+ 431 15.58471 0.00000 15.58471 0.00000
+ 432 15.61595 0.00000 15.61595 0.00000
+ 433 15.65364 0.00000 15.65364 0.00000
+ 434 15.70035 0.00000 15.70035 0.00000
+ 435 15.81505 0.00000 15.81505 0.00000
+ 436 15.87090 0.00000 15.87090 0.00000
+ 437 15.88370 0.00000 15.88370 0.00000
+ 438 15.98684 0.00000 15.98684 0.00000
+ 439 16.35523 0.00000 16.35523 0.00000
+ 440 16.38846 0.00000 16.38846 0.00000
+ 441 16.40020 0.00000 16.40020 0.00000
+ 442 16.43300 0.00000 16.43300 0.00000
+ 443 16.48426 0.00000 16.48426 0.00000
+ 444 16.49309 0.00000 16.49309 0.00000
+ 445 16.51288 0.00000 16.51288 0.00000
+ 446 16.66680 0.00000 16.66680 0.00000
+ 447 16.76457 0.00000 16.76457 0.00000
+ 448 16.82279 0.00000 16.82279 0.00000
+ 449 16.90579 0.00000 16.90579 0.00000
+ 450 16.94693 0.00000 16.94693 0.00000
+ 451 17.00796 0.00000 17.00796 0.00000
+ 452 17.03703 0.00000 17.03703 0.00000
+ 453 17.04972 0.00000 17.04972 0.00000
+ 454 17.06770 0.00000 17.06770 0.00000
+ 455 17.09919 0.00000 17.09919 0.00000
+ 456 17.09988 0.00000 17.09988 0.00000
+ 457 17.13276 0.00000 17.13276 0.00000
+ 458 17.13417 0.00000 17.13417 0.00000
+ 459 17.18130 0.00000 17.18130 0.00000
+ 460 17.22929 0.00000 17.22929 0.00000
+ 461 17.25711 0.00000 17.25711 0.00000
+ 462 17.25728 0.00000 17.25728 0.00000
+ 463 17.37788 0.00000 17.37788 0.00000
+ 464 17.45109 0.00000 17.45109 0.00000
+ 465 17.49388 0.00000 17.49388 0.00000
+ 466 17.51513 0.00000 17.51513 0.00000
+ 467 17.54117 0.00000 17.54117 0.00000
+ 468 17.58542 0.00000 17.58542 0.00000
+ 469 17.66975 0.00000 17.66975 0.00000
+
+Fermi level: 8.86085
+
+Gap: 0.169 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01641 0.03297 0.03813
+ 1 Mg 0.02300 -0.04049 -0.05807
+ 2 Mg -0.00195 -0.11273 -0.02470
+ 3 Mg -0.03977 0.10886 0.00318
+ 4 Mg -0.01038 0.04176 -0.01848
+ 5 Mg 0.04603 0.00835 -0.07793
+ 6 Mg 0.02005 -0.09020 0.00950
+ 7 Mg -0.06932 -0.03552 -0.07176
+ 8 Mg 0.08393 -0.03634 0.02616
+ 9 Mg 0.16944 -0.10115 -0.06296
+ 10 Mg -0.06298 -0.06162 -0.19489
+ 11 Mg -0.01785 0.20739 0.03196
+ 12 Mg -0.11654 -0.12830 0.14065
+ 13 Mg 0.04206 0.21334 0.06616
+ 14 Mg -0.02038 0.04008 -0.01295
+ 15 Mg -0.11434 0.05044 -0.19085
+ 16 Mg 0.24266 -0.00212 0.00499
+ 17 Mg -0.02326 -0.04693 -0.01507
+ 18 Mg -0.01548 -0.02637 -0.10149
+ 19 Mg 0.01160 0.11040 0.05557
+ 20 Mg -0.11096 -0.14870 0.09180
+ 21 Mg -0.01704 0.24548 0.04520
+ 22 Mg -0.05284 -0.13790 0.12129
+ 23 Mg -0.00616 0.08485 0.07576
+ 24 Mg 0.20810 -0.07382 -0.03775
+ 25 Mg -0.09890 -0.01325 -0.18240
+ 26 Mg 0.03033 0.04403 0.01189
+ 27 Mg -0.08934 -0.01454 -0.00319
+ 28 Mg -0.11629 -0.06286 0.20309
+ 29 Mg -0.04994 -0.05281 -0.01779
+ 30 Mg -0.01078 -0.05234 0.07841
+ 31 Mg -0.07142 -0.04157 0.04979
+ 32 Mg 0.12523 -0.09191 -0.03072
+ 33 Mg -0.11372 -0.06963 -0.16636
+ 34 Mg 0.16182 -0.10143 0.00241
+ 35 Mg -0.00563 0.11454 -0.01556
+ 36 Mg -0.01994 0.20166 0.09988
+ 37 Mg 0.04455 0.11065 0.01865
+ 38 Mg 0.03176 0.04112 0.01156
+ 39 Mg -0.01711 0.03600 0.03806
+ 40 Mg 0.08780 -0.01466 -0.03810
+ 41 Mg 0.01137 -0.04109 -0.03421
+ 42 Mg 0.00941 -0.11075 -0.03102
+ 43 Mg -0.06527 -0.12414 0.07432
+ 44 Mg -0.03451 0.09724 0.06230
+ 45 Mg 0.04459 0.09342 0.04763
+ 46 Mg 0.04483 -0.03612 0.07096
+ 47 Mg -0.05563 -0.04882 -0.11496
+ 48 O 0.03903 0.04801 0.08496
+ 49 O 0.06459 0.02884 0.03172
+ 50 O 0.03174 0.07018 0.01544
+ 51 O 0.30100 0.04283 0.01129
+ 52 O -0.02432 -0.06712 -0.01780
+ 53 O -0.15924 -0.31977 0.18719
+ 54 O -0.08031 -0.04564 -0.00708
+ 55 O -0.04750 0.25730 -0.01909
+ 56 O -0.05386 0.03604 -0.01385
+ 57 O -0.02449 0.06455 0.05598
+ 58 O -5.56358 1.86969 0.59989
+ 59 O -0.30229 0.01702 -0.18677
+ 60 O 0.00167 -5.62650 -1.72922
+ 61 O -0.21007 -0.12257 -0.18118
+ 62 O -0.00255 -0.10228 -0.02869
+ 63 O 0.31138 -0.24048 -0.07255
+ 64 O -0.14686 -0.17967 -0.33295
+ 65 O -0.05045 0.03895 -0.00557
+ 66 O 0.12572 0.37663 -0.05505
+ 67 O 0.00116 0.04537 -0.04424
+ 68 O 0.08465 0.30096 0.23324
+ 69 O 2.80751 3.28459 -4.02421
+ 70 O -0.13708 0.10140 -0.23035
+ 71 O -0.01690 -0.15418 0.30278
+ 72 O 0.23698 -0.13156 -0.16424
+ 73 O -0.01861 -0.09037 -0.28630
+ 74 O 0.01993 -0.05056 0.00819
+ 75 O 0.06270 0.04721 -0.03746
+ 76 O 0.04053 -0.02514 -0.07399
+ 77 O 0.00562 0.04845 -0.03648
+ 78 O -0.01031 0.06309 0.03871
+ 79 O 0.03706 0.07494 0.02208
+ 80 O 0.11418 0.26281 0.08863
+ 81 O 0.31154 0.00737 -0.17324
+ 82 O -0.01660 0.06600 -0.34732
+ 83 O 0.29511 -0.10153 0.13020
+ 84 O 0.02526 -0.05874 -0.04515
+ 85 O -0.00190 -0.10226 -0.02914
+ 86 O 0.22219 -0.18166 0.06887
+ 87 O -0.01867 0.01481 0.07756
+ 88 O -0.06354 0.02584 0.03232
+ 89 O -0.05512 0.23417 0.18223
+ 90 O -0.20946 0.32020 0.12991
+ 91 O -0.16146 -0.03392 0.26069
+ 92 O -0.28904 -0.09494 0.16113
+ 93 O -0.01275 -0.22119 0.19863
+ 94 O -0.22693 -0.20954 0.09192
+ 95 O 0.03862 -0.03747 0.04637
+ 96 O 2.73547 0.46323 5.09178
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MO OMg
+ MgO Mgg OMg
+ O MO O OMO
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297538 0.146714 7.829618 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577083 -2.180499 7.113772 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156280 5.224582 7.826777 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438402 2.909714 7.115991 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858955 0.147129 7.826903 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716605 0.582096 6.401204 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578701 -2.182976 7.116089 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.002412 -1.744991 5.689817 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.574498 -1.308749 4.270849 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.007936 5.224444 7.823188 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.579585 5.661760 6.394537 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.716969 2.915319 7.116157 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.878139 3.318759 5.719312 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.878671 3.786585 4.272757 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.436435 0.582803 6.403999 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.853706 1.020701 4.972317 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.706798 1.453899 3.558684 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.155000 -1.745114 5.692335 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.577183 -1.308958 4.265746 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000584 -0.866928 2.848986 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571531 5.657765 6.407946 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.000731 6.139798 4.991969 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.579235 6.529196 3.564339 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.295945 3.344535 5.695661 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.755592 3.763930 4.265381 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.877903 4.209635 2.812048 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016926 1.018772 4.981811 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.433340 1.452596 3.558164 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.853565 1.886678 2.145227 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.154047 -0.873699 2.845783 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.577601 -0.437885 1.426619 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.003079 -0.001623 0.002090 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.161257 6.096927 4.980060 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.571386 6.532450 3.550947 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.007633 6.966462 2.136240 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.295942 4.217054 2.846230 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.716874 4.657150 1.429367 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.857593 5.088307 0.001443 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.017036 1.890196 2.135433 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.436624 2.325726 0.713314 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.737959 -0.436254 1.421590 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156769 -0.001710 -0.001602 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156579 6.967775 2.133536 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.575464 7.402953 0.714590 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874149 4.652103 1.426075 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.298589 5.088087 0.001239 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.595679 2.323132 0.715063 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.731995 7.406050 0.706885 ( 0.0000, 0.0000, 0.0000)
+ 48 O 0.002224 4.359529 4.452072 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.299440 -0.144186 4.626833 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.298108 7.701594 3.914349 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.449287 4.940430 4.626032 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.155343 2.611991 3.913180 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.866235 -0.158912 4.633421 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.871745 0.288630 3.201982 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.861279 7.709207 3.913060 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.872613 8.135847 2.490271 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.295902 8.572754 1.069757 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.016560 5.039004 4.657456 ( 0.0000, 0.0000, 0.0000)
+ 59 O 6.002976 5.375513 3.193957 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000183 2.312751 3.821291 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.725665 3.045719 2.483391 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156058 3.482271 1.066280 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.731933 0.280251 3.199098 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.865460 0.718532 1.765036 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.872655 1.163577 0.355630 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.723818 8.150456 2.488258 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859144 8.572048 1.065647 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.722436 6.403916 8.193584 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.009344 5.550480 2.986897 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.724093 5.814341 1.769919 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.014346 6.239749 0.368916 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.587462 3.045333 2.484213 ( 0.0000, 0.0000, 0.0000)
+ 73 O -0.000769 3.482813 1.055849 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.578899 1.305120 8.183812 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.299363 0.727949 1.777524 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.720269 1.160979 0.352902 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.297155 -1.014867 7.470402 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.437950 6.393962 8.185060 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.298313 6.830056 6.761388 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.723368 7.273558 5.340656 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.451014 5.810570 1.772104 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.858142 6.249005 0.341126 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.450332 4.063242 7.477336 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.577078 1.304973 8.181882 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.156023 1.739157 6.759256 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.586960 2.171670 5.339900 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.860126 -1.016311 7.475180 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.439889 -0.580224 6.050000 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.861713 6.836598 6.767761 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.446305 7.276553 5.342435 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.725024 4.065858 7.482329 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.308846 4.498890 6.056039 ( 0.0000, 0.0000, 0.0000)
+ 93 O -0.000569 1.734304 6.768355 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.587102 2.170686 5.340845 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.720318 -0.582341 6.050655 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.005900 4.528054 6.321539 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:55:33 101.899960 -1.77 +0.0000
+iter: 2 17:55:38 102.021399 -2.97 -2.59 +0.0000
+iter: 3 17:55:44 102.327487 -2.85 -2.63 +0.0000
+iter: 4 17:55:50 102.288427c -4.26 -2.83 +0.0000
+iter: 5 17:55:55 102.168290c -3.59 -2.82 +0.0000
+iter: 6 17:56:00 102.171476c -3.53 -2.80 +0.0000
+iter: 7 17:56:06 102.299011c -3.66 -2.94 +0.0000
+iter: 8 17:56:11 102.293971c -4.69 -3.22 +0.0000
+iter: 9 17:56:16 102.300201c -4.88 -3.31 +0.0000
+iter: 10 17:56:21 102.336770c -4.53 -3.43 +0.0000
+iter: 11 17:56:26 102.334673c -5.52 -3.91 +0.0000
+iter: 12 17:56:31 102.332741c -6.65 -4.12c +0.0000
+iter: 13 17:56:36 102.333991c -6.29 -4.19c +0.0000
+iter: 14 17:56:41 102.333091c -6.86 -4.38c +0.0000
+iter: 15 17:56:46 102.333029c -6.83 -4.48c +0.0000
+iter: 16 17:56:51 102.332920c -7.93c -4.59c +0.0000
+
+Converged after 16 iterations.
+
+Dipole moment: (-1.193165, 0.354051, -0.020319) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1201.931206
+Potential: +1843.490137
+External: +0.000000
+XC: -550.126931
+Entropy (-ST): -0.210792
+Local: +11.006316
+SIC: +0.000000
+--------------------------
+Free energy: +102.227524
+Extrapolated: +102.332920
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05243 1.00000 -67.05243 1.00000
+ 1 -67.05063 1.00000 -67.05063 1.00000
+ 2 -67.04944 1.00000 -67.04944 1.00000
+ 3 -67.04820 1.00000 -67.04820 1.00000
+ 4 -67.04673 1.00000 -67.04673 1.00000
+ 5 -67.04660 1.00000 -67.04660 1.00000
+ 6 -67.04572 1.00000 -67.04572 1.00000
+ 7 -67.04388 1.00000 -67.04388 1.00000
+ 8 -67.01107 1.00000 -67.01107 1.00000
+ 9 -67.00991 1.00000 -67.00991 1.00000
+ 10 -67.00917 1.00000 -67.00917 1.00000
+ 11 -67.00811 1.00000 -67.00811 1.00000
+ 12 -66.99985 1.00000 -66.99985 1.00000
+ 13 -66.99923 1.00000 -66.99923 1.00000
+ 14 -66.94443 1.00000 -66.94443 1.00000
+ 15 -66.94236 1.00000 -66.94236 1.00000
+ 16 -66.93725 1.00000 -66.93725 1.00000
+ 17 -66.93604 1.00000 -66.93604 1.00000
+ 18 -66.93546 1.00000 -66.93546 1.00000
+ 19 -66.93431 1.00000 -66.93431 1.00000
+ 20 -66.93412 1.00000 -66.93412 1.00000
+ 21 -66.91739 1.00000 -66.91739 1.00000
+ 22 -66.91549 1.00000 -66.91549 1.00000
+ 23 -66.91526 1.00000 -66.91526 1.00000
+ 24 -66.91485 1.00000 -66.91485 1.00000
+ 25 -66.91405 1.00000 -66.91405 1.00000
+ 26 -66.91301 1.00000 -66.91301 1.00000
+ 27 -66.90112 1.00000 -66.90112 1.00000
+ 28 -66.90050 1.00000 -66.90050 1.00000
+ 29 -66.89401 1.00000 -66.89401 1.00000
+ 30 -66.84443 1.00000 -66.84443 1.00000
+ 31 -66.84299 1.00000 -66.84299 1.00000
+ 32 -66.48271 1.00000 -66.48271 1.00000
+ 33 -66.48063 1.00000 -66.48063 1.00000
+ 34 -66.47977 1.00000 -66.47977 1.00000
+ 35 -66.45361 1.00000 -66.45361 1.00000
+ 36 -66.45134 1.00000 -66.45134 1.00000
+ 37 -66.44814 1.00000 -66.44814 1.00000
+ 38 -66.44732 1.00000 -66.44732 1.00000
+ 39 -66.44637 1.00000 -66.44637 1.00000
+ 40 -66.44319 1.00000 -66.44319 1.00000
+ 41 -66.44123 1.00000 -66.44123 1.00000
+ 42 -66.43248 1.00000 -66.43248 1.00000
+ 43 -66.43050 1.00000 -66.43050 1.00000
+ 44 -66.13746 1.00000 -66.13746 1.00000
+ 45 -66.12423 1.00000 -66.12423 1.00000
+ 46 -66.12327 1.00000 -66.12327 1.00000
+ 47 -66.10857 1.00000 -66.10857 1.00000
+ 48 -33.82071 1.00000 -33.82071 1.00000
+ 49 -33.81287 1.00000 -33.81287 1.00000
+ 50 -33.81278 1.00000 -33.81278 1.00000
+ 51 -33.80602 1.00000 -33.80602 1.00000
+ 52 -33.80470 1.00000 -33.80470 1.00000
+ 53 -33.80007 1.00000 -33.80007 1.00000
+ 54 -33.79988 1.00000 -33.79988 1.00000
+ 55 -33.79616 1.00000 -33.79616 1.00000
+ 56 -33.79580 1.00000 -33.79580 1.00000
+ 57 -33.79541 1.00000 -33.79541 1.00000
+ 58 -33.79250 1.00000 -33.79250 1.00000
+ 59 -33.79174 1.00000 -33.79174 1.00000
+ 60 -33.78749 1.00000 -33.78749 1.00000
+ 61 -33.78227 1.00000 -33.78227 1.00000
+ 62 -33.78211 1.00000 -33.78211 1.00000
+ 63 -33.77765 1.00000 -33.77765 1.00000
+ 64 -33.77754 1.00000 -33.77754 1.00000
+ 65 -33.77521 1.00000 -33.77521 1.00000
+ 66 -33.77457 1.00000 -33.77457 1.00000
+ 67 -33.77404 1.00000 -33.77404 1.00000
+ 68 -33.76968 1.00000 -33.76968 1.00000
+ 69 -33.76670 1.00000 -33.76670 1.00000
+ 70 -33.76352 1.00000 -33.76352 1.00000
+ 71 -33.76300 1.00000 -33.76300 1.00000
+ 72 -33.76117 1.00000 -33.76117 1.00000
+ 73 -33.75867 1.00000 -33.75867 1.00000
+ 74 -33.75703 1.00000 -33.75703 1.00000
+ 75 -33.74541 1.00000 -33.74541 1.00000
+ 76 -33.74431 1.00000 -33.74431 1.00000
+ 77 -33.74320 1.00000 -33.74320 1.00000
+ 78 -33.74259 1.00000 -33.74259 1.00000
+ 79 -33.73879 1.00000 -33.73879 1.00000
+ 80 -33.73862 1.00000 -33.73862 1.00000
+ 81 -33.73570 1.00000 -33.73570 1.00000
+ 82 -33.73490 1.00000 -33.73490 1.00000
+ 83 -33.73403 1.00000 -33.73403 1.00000
+ 84 -33.73384 1.00000 -33.73384 1.00000
+ 85 -33.73251 1.00000 -33.73251 1.00000
+ 86 -33.72968 1.00000 -33.72968 1.00000
+ 87 -33.72931 1.00000 -33.72931 1.00000
+ 88 -33.72804 1.00000 -33.72804 1.00000
+ 89 -33.72798 1.00000 -33.72798 1.00000
+ 90 -33.69897 1.00000 -33.69897 1.00000
+ 91 -33.69737 1.00000 -33.69737 1.00000
+ 92 -33.68820 1.00000 -33.68820 1.00000
+ 93 -33.68478 1.00000 -33.68478 1.00000
+ 94 -33.68462 1.00000 -33.68462 1.00000
+ 95 -33.68437 1.00000 -33.68437 1.00000
+ 96 -33.68028 1.00000 -33.68028 1.00000
+ 97 -33.67800 1.00000 -33.67800 1.00000
+ 98 -33.67680 1.00000 -33.67680 1.00000
+ 99 -33.67573 1.00000 -33.67573 1.00000
+ 100 -33.67529 1.00000 -33.67529 1.00000
+ 101 -33.67342 1.00000 -33.67342 1.00000
+ 102 -33.67258 1.00000 -33.67258 1.00000
+ 103 -33.66985 1.00000 -33.66985 1.00000
+ 104 -33.66768 1.00000 -33.66768 1.00000
+ 105 -33.66751 1.00000 -33.66751 1.00000
+ 106 -33.66643 1.00000 -33.66643 1.00000
+ 107 -33.66360 1.00000 -33.66360 1.00000
+ 108 -33.66335 1.00000 -33.66335 1.00000
+ 109 -33.66259 1.00000 -33.66259 1.00000
+ 110 -33.65896 1.00000 -33.65896 1.00000
+ 111 -33.65746 1.00000 -33.65746 1.00000
+ 112 -33.65702 1.00000 -33.65702 1.00000
+ 113 -33.65632 1.00000 -33.65632 1.00000
+ 114 -33.65604 1.00000 -33.65604 1.00000
+ 115 -33.65510 1.00000 -33.65510 1.00000
+ 116 -33.65371 1.00000 -33.65371 1.00000
+ 117 -33.65262 1.00000 -33.65262 1.00000
+ 118 -33.65215 1.00000 -33.65215 1.00000
+ 119 -33.65066 1.00000 -33.65066 1.00000
+ 120 -33.64894 1.00000 -33.64894 1.00000
+ 121 -33.64722 1.00000 -33.64722 1.00000
+ 122 -33.64680 1.00000 -33.64680 1.00000
+ 123 -33.64491 1.00000 -33.64491 1.00000
+ 124 -33.64135 1.00000 -33.64135 1.00000
+ 125 -33.64096 1.00000 -33.64096 1.00000
+ 126 -33.63876 1.00000 -33.63876 1.00000
+ 127 -33.63495 1.00000 -33.63495 1.00000
+ 128 -33.63478 1.00000 -33.63478 1.00000
+ 129 -33.63221 1.00000 -33.63221 1.00000
+ 130 -33.63065 1.00000 -33.63065 1.00000
+ 131 -33.62862 1.00000 -33.62862 1.00000
+ 132 -33.62811 1.00000 -33.62811 1.00000
+ 133 -33.62627 1.00000 -33.62627 1.00000
+ 134 -33.62561 1.00000 -33.62561 1.00000
+ 135 -33.62152 1.00000 -33.62152 1.00000
+ 136 -33.62107 1.00000 -33.62107 1.00000
+ 137 -33.61571 1.00000 -33.61571 1.00000
+ 138 -33.57880 1.00000 -33.57880 1.00000
+ 139 -33.57866 1.00000 -33.57866 1.00000
+ 140 -33.57212 1.00000 -33.57212 1.00000
+ 141 -33.57150 1.00000 -33.57150 1.00000
+ 142 -33.56894 1.00000 -33.56894 1.00000
+ 143 -33.56737 1.00000 -33.56737 1.00000
+ 144 -33.24017 1.00000 -33.24017 1.00000
+ 145 -33.23786 1.00000 -33.23786 1.00000
+ 146 -33.23744 1.00000 -33.23744 1.00000
+ 147 -33.23311 1.00000 -33.23311 1.00000
+ 148 -33.23280 1.00000 -33.23280 1.00000
+ 149 -33.22168 1.00000 -33.22168 1.00000
+ 150 -33.21429 1.00000 -33.21429 1.00000
+ 151 -33.21253 1.00000 -33.21253 1.00000
+ 152 -33.21148 1.00000 -33.21148 1.00000
+ 153 -33.20702 1.00000 -33.20702 1.00000
+ 154 -33.20370 1.00000 -33.20370 1.00000
+ 155 -33.20074 1.00000 -33.20074 1.00000
+ 156 -33.19964 1.00000 -33.19964 1.00000
+ 157 -33.19786 1.00000 -33.19786 1.00000
+ 158 -33.19678 1.00000 -33.19678 1.00000
+ 159 -33.19504 1.00000 -33.19504 1.00000
+ 160 -33.19446 1.00000 -33.19446 1.00000
+ 161 -33.19290 1.00000 -33.19290 1.00000
+ 162 -33.19142 1.00000 -33.19142 1.00000
+ 163 -33.18982 1.00000 -33.18982 1.00000
+ 164 -33.18739 1.00000 -33.18739 1.00000
+ 165 -33.18664 1.00000 -33.18664 1.00000
+ 166 -33.18162 1.00000 -33.18162 1.00000
+ 167 -33.17902 1.00000 -33.17902 1.00000
+ 168 -33.17579 1.00000 -33.17579 1.00000
+ 169 -33.17444 1.00000 -33.17444 1.00000
+ 170 -33.17310 1.00000 -33.17310 1.00000
+ 171 -33.17191 1.00000 -33.17191 1.00000
+ 172 -33.17022 1.00000 -33.17022 1.00000
+ 173 -33.16962 1.00000 -33.16962 1.00000
+ 174 -33.14362 1.00000 -33.14362 1.00000
+ 175 -33.14072 1.00000 -33.14072 1.00000
+ 176 -33.13545 1.00000 -33.13545 1.00000
+ 177 -33.13404 1.00000 -33.13404 1.00000
+ 178 -33.12809 1.00000 -33.12809 1.00000
+ 179 -33.12360 1.00000 -33.12360 1.00000
+ 180 -32.89993 1.00000 -32.89993 1.00000
+ 181 -32.89869 1.00000 -32.89869 1.00000
+ 182 -32.88860 1.00000 -32.88860 1.00000
+ 183 -32.88625 1.00000 -32.88625 1.00000
+ 184 -32.88418 1.00000 -32.88418 1.00000
+ 185 -32.88170 1.00000 -32.88170 1.00000
+ 186 -32.86892 1.00000 -32.86892 1.00000
+ 187 -32.86873 1.00000 -32.86873 1.00000
+ 188 -32.83446 1.00000 -32.83446 1.00000
+ 189 -32.79380 1.00000 -32.79380 1.00000
+ 190 -32.78505 1.00000 -32.78505 1.00000
+ 191 -32.77319 1.00000 -32.77319 1.00000
+ 192 -14.45608 1.00000 -14.45608 1.00000
+ 193 -13.99387 1.00000 -13.99387 1.00000
+ 194 -13.94952 1.00000 -13.94952 1.00000
+ 195 -13.93628 1.00000 -13.93628 1.00000
+ 196 -13.92907 1.00000 -13.92907 1.00000
+ 197 -13.92205 1.00000 -13.92205 1.00000
+ 198 -13.86270 1.00000 -13.86270 1.00000
+ 199 -13.86010 1.00000 -13.86010 1.00000
+ 200 -13.80082 1.00000 -13.80082 1.00000
+ 201 -13.76262 1.00000 -13.76262 1.00000
+ 202 -13.73935 1.00000 -13.73935 1.00000
+ 203 -13.68155 1.00000 -13.68155 1.00000
+ 204 -13.66224 1.00000 -13.66224 1.00000
+ 205 -13.61773 1.00000 -13.61773 1.00000
+ 206 -13.59565 1.00000 -13.59565 1.00000
+ 207 -13.55871 1.00000 -13.55871 1.00000
+ 208 -13.51977 1.00000 -13.51977 1.00000
+ 209 -13.48788 1.00000 -13.48788 1.00000
+ 210 -13.48501 1.00000 -13.48501 1.00000
+ 211 -13.46646 1.00000 -13.46646 1.00000
+ 212 -13.46628 1.00000 -13.46628 1.00000
+ 213 -13.45203 1.00000 -13.45203 1.00000
+ 214 -13.44988 1.00000 -13.44988 1.00000
+ 215 -13.42488 1.00000 -13.42488 1.00000
+ 216 -13.40763 1.00000 -13.40763 1.00000
+ 217 -13.40201 1.00000 -13.40201 1.00000
+ 218 -13.39476 1.00000 -13.39476 1.00000
+ 219 -13.38374 1.00000 -13.38374 1.00000
+ 220 -13.38183 1.00000 -13.38183 1.00000
+ 221 -13.36680 1.00000 -13.36680 1.00000
+ 222 -13.33710 1.00000 -13.33710 1.00000
+ 223 -13.32012 1.00000 -13.32012 1.00000
+ 224 -13.30470 1.00000 -13.30470 1.00000
+ 225 -13.27547 1.00000 -13.27547 1.00000
+ 226 -13.26897 1.00000 -13.26897 1.00000
+ 227 -13.26169 1.00000 -13.26169 1.00000
+ 228 -13.25571 1.00000 -13.25571 1.00000
+ 229 -13.23641 1.00000 -13.23641 1.00000
+ 230 -13.22319 1.00000 -13.22319 1.00000
+ 231 -13.19742 1.00000 -13.19742 1.00000
+ 232 -13.16391 1.00000 -13.16391 1.00000
+ 233 -13.15107 1.00000 -13.15107 1.00000
+ 234 -13.11600 1.00000 -13.11600 1.00000
+ 235 -13.11315 1.00000 -13.11315 1.00000
+ 236 -12.78320 1.00000 -12.78320 1.00000
+ 237 -12.20908 1.00000 -12.20908 1.00000
+ 238 -12.19738 1.00000 -12.19738 1.00000
+ 239 -12.19033 1.00000 -12.19033 1.00000
+ 240 -10.48415 1.00000 -10.48415 1.00000
+ 241 0.35221 1.00000 0.35221 1.00000
+ 242 0.35328 1.00000 0.35328 1.00000
+ 243 0.35539 1.00000 0.35539 1.00000
+ 244 0.36256 1.00000 0.36256 1.00000
+ 245 0.79971 1.00000 0.79971 1.00000
+ 246 0.80098 1.00000 0.80098 1.00000
+ 247 0.82204 1.00000 0.82204 1.00000
+ 248 1.19475 1.00000 1.19475 1.00000
+ 249 1.26614 1.00000 1.26614 1.00000
+ 250 1.26802 1.00000 1.26802 1.00000
+ 251 1.33485 1.00000 1.33485 1.00000
+ 252 1.34326 1.00000 1.34326 1.00000
+ 253 1.44291 1.00000 1.44291 1.00000
+ 254 1.45031 1.00000 1.45031 1.00000
+ 255 1.45237 1.00000 1.45237 1.00000
+ 256 1.46412 1.00000 1.46412 1.00000
+ 257 1.49003 1.00000 1.49003 1.00000
+ 258 1.49222 1.00000 1.49222 1.00000
+ 259 1.51713 1.00000 1.51713 1.00000
+ 260 1.52171 1.00000 1.52171 1.00000
+ 261 1.53042 1.00000 1.53042 1.00000
+ 262 1.54754 1.00000 1.54754 1.00000
+ 263 1.55738 1.00000 1.55738 1.00000
+ 264 1.58424 1.00000 1.58424 1.00000
+ 265 1.59792 1.00000 1.59792 1.00000
+ 266 1.60943 1.00000 1.60943 1.00000
+ 267 1.62558 1.00000 1.62558 1.00000
+ 268 1.68855 1.00000 1.68855 1.00000
+ 269 1.74246 1.00000 1.74246 1.00000
+ 270 1.78231 1.00000 1.78231 1.00000
+ 271 1.79208 1.00000 1.79208 1.00000
+ 272 1.83016 1.00000 1.83016 1.00000
+ 273 1.88776 1.00000 1.88776 1.00000
+ 274 1.88971 1.00000 1.88971 1.00000
+ 275 2.07382 1.00000 2.07382 1.00000
+ 276 2.09116 1.00000 2.09116 1.00000
+ 277 2.09919 1.00000 2.09919 1.00000
+ 278 2.14858 1.00000 2.14858 1.00000
+ 279 2.18048 1.00000 2.18048 1.00000
+ 280 2.22195 1.00000 2.22195 1.00000
+ 281 2.39106 1.00000 2.39106 1.00000
+ 282 2.40207 1.00000 2.40207 1.00000
+ 283 2.40237 1.00000 2.40237 1.00000
+ 284 2.40877 1.00000 2.40877 1.00000
+ 285 2.43958 1.00000 2.43958 1.00000
+ 286 2.44723 1.00000 2.44723 1.00000
+ 287 2.56159 1.00000 2.56159 1.00000
+ 288 2.58689 1.00000 2.58689 1.00000
+ 289 2.63342 1.00000 2.63342 1.00000
+ 290 2.65766 1.00000 2.65766 1.00000
+ 291 2.66637 1.00000 2.66637 1.00000
+ 292 2.66811 1.00000 2.66811 1.00000
+ 293 2.67863 1.00000 2.67863 1.00000
+ 294 2.73956 1.00000 2.73956 1.00000
+ 295 2.82927 1.00000 2.82927 1.00000
+ 296 2.87881 1.00000 2.87881 1.00000
+ 297 2.89595 1.00000 2.89595 1.00000
+ 298 2.99230 1.00000 2.99230 1.00000
+ 299 3.04579 1.00000 3.04579 1.00000
+ 300 3.06794 1.00000 3.06794 1.00000
+ 301 3.18796 1.00000 3.18796 1.00000
+ 302 3.23611 1.00000 3.23611 1.00000
+ 303 3.23876 1.00000 3.23876 1.00000
+ 304 3.30589 1.00000 3.30589 1.00000
+ 305 3.40571 1.00000 3.40571 1.00000
+ 306 3.42622 1.00000 3.42622 1.00000
+ 307 3.53897 1.00000 3.53897 1.00000
+ 308 3.56341 1.00000 3.56341 1.00000
+ 309 3.61017 1.00000 3.61017 1.00000
+ 310 3.64359 1.00000 3.64359 1.00000
+ 311 3.97912 1.00000 3.97912 1.00000
+ 312 4.00304 1.00000 4.00304 1.00000
+ 313 4.01836 1.00000 4.01836 1.00000
+ 314 4.02851 1.00000 4.02851 1.00000
+ 315 4.05536 1.00000 4.05536 1.00000
+ 316 4.06505 1.00000 4.06505 1.00000
+ 317 4.06932 1.00000 4.06932 1.00000
+ 318 4.08300 1.00000 4.08300 1.00000
+ 319 4.10363 1.00000 4.10363 1.00000
+ 320 4.11909 1.00000 4.11909 1.00000
+ 321 4.14549 1.00000 4.14549 1.00000
+ 322 4.18054 1.00000 4.18054 1.00000
+ 323 4.18422 1.00000 4.18422 1.00000
+ 324 4.20224 1.00000 4.20224 1.00000
+ 325 4.20823 1.00000 4.20823 1.00000
+ 326 4.22693 1.00000 4.22693 1.00000
+ 327 4.24411 1.00000 4.24411 1.00000
+ 328 4.25619 1.00000 4.25619 1.00000
+ 329 4.26432 1.00000 4.26432 1.00000
+ 330 4.26793 1.00000 4.26793 1.00000
+ 331 4.29306 1.00000 4.29306 1.00000
+ 332 4.29955 1.00000 4.29955 1.00000
+ 333 4.30878 1.00000 4.30878 1.00000
+ 334 4.31511 1.00000 4.31511 1.00000
+ 335 4.31577 1.00000 4.31577 1.00000
+ 336 4.38429 1.00000 4.38429 1.00000
+ 337 4.39579 1.00000 4.39579 1.00000
+ 338 4.40687 1.00000 4.40687 1.00000
+ 339 4.42346 1.00000 4.42346 1.00000
+ 340 4.45740 1.00000 4.45740 1.00000
+ 341 4.46765 1.00000 4.46765 1.00000
+ 342 4.47045 1.00000 4.47045 1.00000
+ 343 4.49494 1.00000 4.49494 1.00000
+ 344 4.50837 1.00000 4.50837 1.00000
+ 345 4.54933 1.00000 4.54933 1.00000
+ 346 4.56773 1.00000 4.56773 1.00000
+ 347 4.57214 1.00000 4.57214 1.00000
+ 348 4.59877 1.00000 4.59877 1.00000
+ 349 4.60524 1.00000 4.60524 1.00000
+ 350 4.61550 1.00000 4.61550 1.00000
+ 351 4.65858 1.00000 4.65858 1.00000
+ 352 4.66112 1.00000 4.66112 1.00000
+ 353 4.68606 1.00000 4.68606 1.00000
+ 354 4.71895 1.00000 4.71895 1.00000
+ 355 4.72554 1.00000 4.72554 1.00000
+ 356 4.75349 1.00000 4.75349 1.00000
+ 357 4.76619 1.00000 4.76619 1.00000
+ 358 4.80219 1.00000 4.80219 1.00000
+ 359 4.82657 1.00000 4.82657 1.00000
+ 360 4.83515 1.00000 4.83515 1.00000
+ 361 4.83734 1.00000 4.83734 1.00000
+ 362 4.84783 1.00000 4.84783 1.00000
+ 363 4.85418 1.00000 4.85418 1.00000
+ 364 4.86577 1.00000 4.86577 1.00000
+ 365 4.95179 1.00000 4.95179 1.00000
+ 366 4.97880 1.00000 4.97880 1.00000
+ 367 4.98336 1.00000 4.98336 1.00000
+ 368 5.01664 1.00000 5.01664 1.00000
+ 369 5.01716 1.00000 5.01716 1.00000
+ 370 5.04852 1.00000 5.04852 1.00000
+ 371 5.12220 1.00000 5.12220 1.00000
+ 372 5.14316 1.00000 5.14316 1.00000
+ 373 5.20350 1.00000 5.20350 1.00000
+ 374 5.20382 1.00000 5.20382 1.00000
+ 375 5.27848 1.00000 5.27848 1.00000
+ 376 5.29791 1.00000 5.29791 1.00000
+ 377 5.36486 1.00000 5.36486 1.00000
+ 378 5.38598 1.00000 5.38598 1.00000
+ 379 5.49717 1.00000 5.49717 1.00000
+ 380 5.56000 1.00000 5.56000 1.00000
+ 381 5.61220 1.00000 5.61220 1.00000
+ 382 5.62784 1.00000 5.62784 1.00000
+ 383 5.64947 1.00000 5.64947 1.00000
+ 384 5.90001 1.00000 5.90001 1.00000
+ 385 8.37771 0.96181 8.37771 0.96181
+ 386 8.41899 0.94340 8.41899 0.94340
+ 387 8.43162 0.93627 8.43162 0.93627
+ 388 8.86727 0.15852 8.86727 0.15852
+ 389 11.75031 0.00000 11.75031 0.00000
+ 390 11.90876 0.00000 11.90876 0.00000
+ 391 12.48764 0.00000 12.48764 0.00000
+ 392 12.51295 0.00000 12.51295 0.00000
+ 393 12.51763 0.00000 12.51763 0.00000
+ 394 12.57679 0.00000 12.57679 0.00000
+ 395 12.62275 0.00000 12.62275 0.00000
+ 396 12.62649 0.00000 12.62649 0.00000
+ 397 12.68049 0.00000 12.68049 0.00000
+ 398 12.71029 0.00000 12.71029 0.00000
+ 399 12.76627 0.00000 12.76627 0.00000
+ 400 13.01423 0.00000 13.01423 0.00000
+ 401 13.22028 0.00000 13.22028 0.00000
+ 402 13.25625 0.00000 13.25625 0.00000
+ 403 13.33658 0.00000 13.33658 0.00000
+ 404 13.52732 0.00000 13.52732 0.00000
+ 405 14.00280 0.00000 14.00280 0.00000
+ 406 14.06700 0.00000 14.06700 0.00000
+ 407 14.08825 0.00000 14.08825 0.00000
+ 408 14.12173 0.00000 14.12173 0.00000
+ 409 14.16077 0.00000 14.16077 0.00000
+ 410 14.21988 0.00000 14.21988 0.00000
+ 411 14.32724 0.00000 14.32724 0.00000
+ 412 14.55744 0.00000 14.55744 0.00000
+ 413 14.56399 0.00000 14.56399 0.00000
+ 414 14.61780 0.00000 14.61780 0.00000
+ 415 14.68521 0.00000 14.68521 0.00000
+ 416 14.69644 0.00000 14.69644 0.00000
+ 417 14.83852 0.00000 14.83852 0.00000
+ 418 14.96177 0.00000 14.96177 0.00000
+ 419 14.96992 0.00000 14.96992 0.00000
+ 420 15.07230 0.00000 15.07230 0.00000
+ 421 15.09923 0.00000 15.09923 0.00000
+ 422 15.16787 0.00000 15.16787 0.00000
+ 423 15.21297 0.00000 15.21297 0.00000
+ 424 15.27812 0.00000 15.27812 0.00000
+ 425 15.29845 0.00000 15.29845 0.00000
+ 426 15.44987 0.00000 15.44987 0.00000
+ 427 15.47964 0.00000 15.47964 0.00000
+ 428 15.49543 0.00000 15.49543 0.00000
+ 429 15.52799 0.00000 15.52799 0.00000
+ 430 15.57677 0.00000 15.57677 0.00000
+ 431 15.61270 0.00000 15.61270 0.00000
+ 432 15.63087 0.00000 15.63087 0.00000
+ 433 15.64670 0.00000 15.64670 0.00000
+ 434 15.64873 0.00000 15.64873 0.00000
+ 435 15.85432 0.00000 15.85432 0.00000
+ 436 15.91129 0.00000 15.91129 0.00000
+ 437 15.94788 0.00000 15.94788 0.00000
+ 438 15.96015 0.00000 15.96015 0.00000
+ 439 16.33567 0.00000 16.33567 0.00000
+ 440 16.37055 0.00000 16.37055 0.00000
+ 441 16.38207 0.00000 16.38207 0.00000
+ 442 16.42379 0.00000 16.42379 0.00000
+ 443 16.42832 0.00000 16.42832 0.00000
+ 444 16.53713 0.00000 16.53713 0.00000
+ 445 16.60482 0.00000 16.60482 0.00000
+ 446 16.61390 0.00000 16.61390 0.00000
+ 447 16.72890 0.00000 16.72890 0.00000
+ 448 16.83513 0.00000 16.83513 0.00000
+ 449 16.91525 0.00000 16.91525 0.00000
+ 450 16.94449 0.00000 16.94449 0.00000
+ 451 16.97238 0.00000 16.97238 0.00000
+ 452 17.01608 0.00000 17.01608 0.00000
+ 453 17.01824 0.00000 17.01824 0.00000
+ 454 17.02662 0.00000 17.02662 0.00000
+ 455 17.05676 0.00000 17.05676 0.00000
+ 456 17.08178 0.00000 17.08178 0.00000
+ 457 17.13370 0.00000 17.13370 0.00000
+ 458 17.13536 0.00000 17.13536 0.00000
+ 459 17.20426 0.00000 17.20426 0.00000
+ 460 17.21001 0.00000 17.21001 0.00000
+ 461 17.29224 0.00000 17.29224 0.00000
+ 462 17.32522 0.00000 17.32522 0.00000
+ 463 17.38641 0.00000 17.38641 0.00000
+ 464 17.42235 0.00000 17.42235 0.00000
+ 465 17.44473 0.00000 17.44473 0.00000
+ 466 17.49595 0.00000 17.49595 0.00000
+ 467 17.56612 0.00000 17.56612 0.00000
+ 468 17.58185 0.00000 17.58185 0.00000
+ 469 17.64036 0.00000 17.64036 0.00000
+
+Fermi level: 8.70034
+
+Gap: 0.436 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00620 0.00734 0.00592
+ 1 Mg 0.01115 -0.02123 -0.04642
+ 2 Mg -0.00141 -0.09775 -0.02547
+ 3 Mg -0.09811 0.10441 0.01066
+ 4 Mg 0.00143 0.01232 0.00102
+ 5 Mg 0.02053 -0.06035 -0.05958
+ 6 Mg 0.04779 -0.06493 0.06771
+ 7 Mg -0.12373 -0.01806 -0.03782
+ 8 Mg 0.04488 -0.03713 0.03288
+ 9 Mg 0.04279 0.03558 0.27431
+ 10 Mg -0.24712 0.08867 0.13699
+ 11 Mg 0.13733 -0.04248 0.23637
+ 12 Mg 0.29047 0.36868 -0.43618
+ 13 Mg -0.28633 0.02344 0.00978
+ 14 Mg -0.00251 0.01163 0.00327
+ 15 Mg 0.05174 -0.27316 0.01120
+ 16 Mg -0.10647 -0.26674 -0.08026
+ 17 Mg 0.01526 -0.03553 -0.01360
+ 18 Mg 0.03549 0.00897 -0.12584
+ 19 Mg -0.00939 0.18400 0.04009
+ 20 Mg 0.19704 0.06131 0.18941
+ 21 Mg -0.00141 -0.60003 -0.18583
+ 22 Mg -0.23869 0.15207 -0.06342
+ 23 Mg 0.02472 0.07130 0.12183
+ 24 Mg -0.60085 0.21821 0.05674
+ 25 Mg 0.32568 0.06549 0.60988
+ 26 Mg 0.00651 0.01203 -0.00301
+ 27 Mg -0.04376 -0.07126 -0.02411
+ 28 Mg 0.05515 -0.23972 -0.17015
+ 29 Mg -0.03976 -0.02980 -0.01846
+ 30 Mg 0.01479 -0.04238 0.04949
+ 31 Mg -0.05975 -0.03372 0.03102
+ 32 Mg 0.21892 -0.08396 -0.02860
+ 33 Mg 0.21548 0.16763 -0.11796
+ 34 Mg 0.02883 0.19710 -0.21129
+ 35 Mg 0.03008 0.12616 -0.06012
+ 36 Mg 0.14605 0.09632 -0.23007
+ 37 Mg 0.06873 0.13026 -0.03087
+ 38 Mg 0.00048 0.00636 0.00914
+ 39 Mg -0.00976 0.00921 0.00596
+ 40 Mg 0.06461 -0.01266 -0.03764
+ 41 Mg -0.00942 -0.03974 -0.00013
+ 42 Mg 0.00497 -0.09666 -0.02893
+ 43 Mg -0.11352 -0.14033 0.15419
+ 44 Mg -0.09232 0.10302 0.05828
+ 45 Mg 0.07071 0.07928 0.09559
+ 46 Mg 0.02551 -0.08102 0.02239
+ 47 Mg -0.10237 -0.01626 -0.18996
+ 48 O -0.07130 -0.01815 -0.13070
+ 49 O 0.07933 0.04342 0.05872
+ 50 O 0.05576 0.06177 0.02844
+ 51 O 0.33381 0.03382 0.00143
+ 52 O -0.03054 -0.06970 -0.02374
+ 53 O -0.26728 -0.65233 0.31005
+ 54 O -0.08286 -0.03505 0.00131
+ 55 O -0.06816 0.31791 -0.03247
+ 56 O -0.02833 0.04915 -0.03039
+ 57 O -0.03843 0.05312 0.05148
+ 58 O -1.22156 0.48201 0.15546
+ 59 O -0.67831 0.03817 -0.38340
+ 60 O 0.01413 -1.24670 -0.35358
+ 61 O -0.19702 -0.12650 -0.17986
+ 62 O -0.00810 -0.13013 -0.03588
+ 63 O 0.55493 -0.51484 -0.14362
+ 64 O -0.27702 -0.37746 -0.62479
+ 65 O -0.06637 0.06424 -0.00996
+ 66 O 0.23986 0.73202 -0.10616
+ 67 O -0.02747 0.04965 -0.03098
+ 68 O 0.14636 0.58747 0.43630
+ 69 O 0.61115 0.79068 -0.85489
+ 70 O -0.18244 0.13356 -0.29664
+ 71 O -0.00100 -0.32222 0.69181
+ 72 O 0.24922 -0.15377 -0.17022
+ 73 O -0.02046 -0.09698 -0.27606
+ 74 O 0.02279 -0.05055 0.01639
+ 75 O 0.08766 0.07708 -0.05172
+ 76 O 0.04688 -0.01288 -0.07119
+ 77 O 0.00483 0.07636 -0.04914
+ 78 O -0.01101 0.05055 0.06546
+ 79 O 0.04446 0.06725 0.00606
+ 80 O 0.13293 0.28752 0.07075
+ 81 O 0.69111 0.04211 -0.40320
+ 82 O 0.00275 0.15264 -0.76055
+ 83 O 0.65578 -0.21171 0.32839
+ 84 O 0.02372 -0.06075 -0.05394
+ 85 O 0.00264 -0.12856 -0.04199
+ 86 O 0.23043 -0.19129 0.07050
+ 87 O -0.00680 0.02894 0.10574
+ 88 O -0.09646 0.04582 0.05019
+ 89 O -0.08375 0.25085 0.19062
+ 90 O -0.39842 0.62367 0.24573
+ 91 O -0.18799 -0.05249 0.28439
+ 92 O -0.69494 -0.19179 0.36334
+ 93 O -0.01049 -0.23154 0.20426
+ 94 O -0.23235 -0.23423 0.09591
+ 95 O 0.03115 -0.03285 0.03802
+ 96 O 0.67797 0.14553 1.27355
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MO OMg
+ MgO Mgg OMg
+ O MO O OMO
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297535 0.147085 7.830011 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576711 -2.181165 7.112499 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156323 5.221963 7.826126 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.440449 2.912430 7.116174 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858916 0.147659 7.826781 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715882 0.581090 6.399533 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.579717 -2.184856 7.117379 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.005173 -1.745622 5.688599 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.573071 -1.309687 4.271654 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.009991 5.224364 7.827741 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.584571 5.662942 6.395605 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.719339 2.916082 7.120701 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.875088 3.322863 5.714450 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.873751 3.788577 4.273420 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.436231 0.583305 6.403970 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.853816 1.016058 4.971122 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.706978 1.448980 3.557236 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.155110 -1.746111 5.691975 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.577723 -1.309028 4.262703 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000496 -0.862685 2.850144 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.574302 5.657799 6.412109 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.000874 6.133520 4.989801 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.584002 6.530958 3.564088 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296299 3.346465 5.698431 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.748988 3.766403 4.265871 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.874125 4.210510 2.819163 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017268 1.019310 4.981831 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.431862 1.451217 3.557708 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.853720 1.881809 2.143582 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.152951 -0.874613 2.845318 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.577806 -0.439033 1.428099 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.004707 -0.002529 0.003015 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.166244 6.094701 4.979310 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.574486 6.535016 3.547562 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.009373 6.969322 2.132392 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296399 4.220194 2.845031 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.719395 4.660389 1.425897 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.855997 5.091482 0.001061 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.017279 1.890606 2.135695 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.436310 2.326153 0.713695 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.739780 -0.436577 1.420611 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156681 -0.002741 -0.001855 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156738 6.965190 2.132775 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.572879 7.399443 0.718006 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.872245 4.654686 1.427631 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.300223 5.090237 0.003286 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.596487 2.321409 0.716023 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.729681 7.405400 0.702508 ( 0.0000, 0.0000, 0.0000)
+ 48 O 0.001201 4.359476 4.450264 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.301374 -0.143183 4.628161 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.299378 7.703233 3.914969 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.457567 4.941341 4.626139 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.154621 2.610231 3.912611 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.872415 -0.173504 4.640584 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.869654 0.287659 3.201958 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.862886 7.716950 3.912308 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.871708 8.137006 2.489622 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.295020 8.574172 1.071111 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.085084 5.063407 4.665274 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.988051 5.376381 3.185345 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000477 2.243151 3.800483 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.720529 3.042539 2.478789 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.155885 3.479150 1.065411 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.744604 0.268816 3.195859 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.871711 0.710114 1.750903 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.871037 1.165046 0.355410 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.729206 8.166938 2.485855 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859639 8.573283 1.064769 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.725810 6.417107 8.203475 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.043785 5.592265 2.937883 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.728440 5.817532 1.762790 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.014155 6.232592 0.384165 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.593729 3.041573 2.479922 ( 0.0000, 0.0000, 0.0000)
+ 73 O -0.001282 3.480407 1.048722 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.579464 1.303807 8.184160 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.301443 0.729694 1.776293 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.721415 1.160561 0.351073 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.297298 -1.013098 7.469212 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.438237 6.395340 8.186543 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.299402 6.831809 6.761661 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.726647 7.280747 5.342573 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.466320 5.811409 1.763306 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.858019 6.252367 0.324305 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.464856 4.058562 7.484444 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.576462 1.303435 8.180570 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.156052 1.736065 6.758272 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.592784 2.166858 5.341688 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.860378 -1.015675 7.477704 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.442124 -0.579212 6.051157 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.863682 6.842899 6.772581 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.455303 7.290595 5.347964 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.729630 4.064635 7.489419 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.324002 4.494583 6.064098 ( 0.0000, 0.0000, 0.0000)
+ 93 O -0.000858 1.728468 6.773533 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.592988 2.164892 5.343269 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.721167 -0.583186 6.051683 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.041075 4.534622 6.387235 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:57:00 101.865384 -2.49 +0.0000
+iter: 2 17:57:05 101.864894 -3.58 -3.10 -0.0000
+iter: 3 17:57:10 101.866984c -4.60 -3.13 +0.0000
+iter: 4 17:57:15 101.880553c -4.43 -3.15 +0.0000
+iter: 5 17:57:20 101.878886c -4.94 -3.53 +0.0000
+iter: 6 17:57:26 101.876147c -5.58 -3.72 -0.0000
+iter: 7 17:57:31 101.879218c -5.74 -3.80 -0.0000
+iter: 8 17:57:36 101.878714c -6.10 -4.17c -0.0000
+iter: 9 17:57:41 101.878190c -6.60 -4.27c -0.0000
+iter: 10 17:57:46 101.878822c -7.19 -4.60c -0.0000
+iter: 11 17:57:51 101.878834c -8.26c -4.68c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-2.612856, 0.513101, 0.179814) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1201.948396
+Potential: +1844.475033
+External: +0.000000
+XC: -551.436902
+Entropy (-ST): -0.104386
+Local: +10.841293
+SIC: +0.000000
+--------------------------
+Free energy: +101.826641
+Extrapolated: +101.878834
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.04052 1.00000 -67.04052 1.00000
+ 1 -67.03815 1.00000 -67.03815 1.00000
+ 2 -67.03668 1.00000 -67.03668 1.00000
+ 3 -67.03569 1.00000 -67.03569 1.00000
+ 4 -67.03454 1.00000 -67.03454 1.00000
+ 5 -67.03294 1.00000 -67.03294 1.00000
+ 6 -67.03141 1.00000 -67.03141 1.00000
+ 7 -67.03098 1.00000 -67.03098 1.00000
+ 8 -67.01142 1.00000 -67.01142 1.00000
+ 9 -67.01071 1.00000 -67.01071 1.00000
+ 10 -67.00941 1.00000 -67.00941 1.00000
+ 11 -67.00839 1.00000 -67.00839 1.00000
+ 12 -66.97858 1.00000 -66.97858 1.00000
+ 13 -66.97793 1.00000 -66.97793 1.00000
+ 14 -66.96035 1.00000 -66.96035 1.00000
+ 15 -66.93511 1.00000 -66.93511 1.00000
+ 16 -66.93231 1.00000 -66.93231 1.00000
+ 17 -66.90793 1.00000 -66.90793 1.00000
+ 18 -66.90719 1.00000 -66.90719 1.00000
+ 19 -66.90512 1.00000 -66.90512 1.00000
+ 20 -66.90428 1.00000 -66.90428 1.00000
+ 21 -66.90409 1.00000 -66.90409 1.00000
+ 22 -66.90332 1.00000 -66.90332 1.00000
+ 23 -66.90027 1.00000 -66.90027 1.00000
+ 24 -66.89943 1.00000 -66.89943 1.00000
+ 25 -66.89839 1.00000 -66.89839 1.00000
+ 26 -66.89751 1.00000 -66.89751 1.00000
+ 27 -66.89647 1.00000 -66.89647 1.00000
+ 28 -66.89483 1.00000 -66.89483 1.00000
+ 29 -66.89446 1.00000 -66.89446 1.00000
+ 30 -66.79723 1.00000 -66.79723 1.00000
+ 31 -66.79563 1.00000 -66.79563 1.00000
+ 32 -66.49720 1.00000 -66.49720 1.00000
+ 33 -66.49441 1.00000 -66.49441 1.00000
+ 34 -66.49067 1.00000 -66.49067 1.00000
+ 35 -66.45305 1.00000 -66.45305 1.00000
+ 36 -66.45143 1.00000 -66.45143 1.00000
+ 37 -66.45105 1.00000 -66.45105 1.00000
+ 38 -66.44842 1.00000 -66.44842 1.00000
+ 39 -66.44426 1.00000 -66.44426 1.00000
+ 40 -66.44172 1.00000 -66.44172 1.00000
+ 41 -66.43972 1.00000 -66.43972 1.00000
+ 42 -66.43734 1.00000 -66.43734 1.00000
+ 43 -66.43466 1.00000 -66.43466 1.00000
+ 44 -66.21257 1.00000 -66.21257 1.00000
+ 45 -66.21053 1.00000 -66.21053 1.00000
+ 46 -66.20926 1.00000 -66.20926 1.00000
+ 47 -66.19375 1.00000 -66.19375 1.00000
+ 48 -33.80756 1.00000 -33.80756 1.00000
+ 49 -33.80177 1.00000 -33.80177 1.00000
+ 50 -33.80168 1.00000 -33.80168 1.00000
+ 51 -33.79403 1.00000 -33.79403 1.00000
+ 52 -33.79259 1.00000 -33.79259 1.00000
+ 53 -33.78910 1.00000 -33.78910 1.00000
+ 54 -33.78774 1.00000 -33.78774 1.00000
+ 55 -33.78378 1.00000 -33.78378 1.00000
+ 56 -33.78343 1.00000 -33.78343 1.00000
+ 57 -33.78216 1.00000 -33.78216 1.00000
+ 58 -33.77957 1.00000 -33.77957 1.00000
+ 59 -33.77837 1.00000 -33.77837 1.00000
+ 60 -33.77667 1.00000 -33.77667 1.00000
+ 61 -33.77104 1.00000 -33.77104 1.00000
+ 62 -33.76984 1.00000 -33.76984 1.00000
+ 63 -33.76559 1.00000 -33.76559 1.00000
+ 64 -33.76516 1.00000 -33.76516 1.00000
+ 65 -33.76352 1.00000 -33.76352 1.00000
+ 66 -33.76311 1.00000 -33.76311 1.00000
+ 67 -33.76187 1.00000 -33.76187 1.00000
+ 68 -33.76011 1.00000 -33.76011 1.00000
+ 69 -33.75882 1.00000 -33.75882 1.00000
+ 70 -33.75521 1.00000 -33.75521 1.00000
+ 71 -33.75364 1.00000 -33.75364 1.00000
+ 72 -33.75196 1.00000 -33.75196 1.00000
+ 73 -33.75044 1.00000 -33.75044 1.00000
+ 74 -33.74712 1.00000 -33.74712 1.00000
+ 75 -33.74273 1.00000 -33.74273 1.00000
+ 76 -33.74206 1.00000 -33.74206 1.00000
+ 77 -33.74127 1.00000 -33.74127 1.00000
+ 78 -33.74008 1.00000 -33.74008 1.00000
+ 79 -33.73661 1.00000 -33.73661 1.00000
+ 80 -33.73590 1.00000 -33.73590 1.00000
+ 81 -33.73480 1.00000 -33.73480 1.00000
+ 82 -33.72997 1.00000 -33.72997 1.00000
+ 83 -33.72841 1.00000 -33.72841 1.00000
+ 84 -33.71808 1.00000 -33.71808 1.00000
+ 85 -33.71645 1.00000 -33.71645 1.00000
+ 86 -33.71270 1.00000 -33.71270 1.00000
+ 87 -33.71153 1.00000 -33.71153 1.00000
+ 88 -33.70938 1.00000 -33.70938 1.00000
+ 89 -33.70896 1.00000 -33.70896 1.00000
+ 90 -33.70577 1.00000 -33.70577 1.00000
+ 91 -33.70415 1.00000 -33.70415 1.00000
+ 92 -33.69822 1.00000 -33.69822 1.00000
+ 93 -33.67605 1.00000 -33.67605 1.00000
+ 94 -33.67276 1.00000 -33.67276 1.00000
+ 95 -33.66897 1.00000 -33.66897 1.00000
+ 96 -33.66785 1.00000 -33.66785 1.00000
+ 97 -33.66438 1.00000 -33.66438 1.00000
+ 98 -33.66309 1.00000 -33.66309 1.00000
+ 99 -33.65787 1.00000 -33.65787 1.00000
+ 100 -33.65773 1.00000 -33.65773 1.00000
+ 101 -33.65617 1.00000 -33.65617 1.00000
+ 102 -33.65581 1.00000 -33.65581 1.00000
+ 103 -33.65362 1.00000 -33.65362 1.00000
+ 104 -33.65143 1.00000 -33.65143 1.00000
+ 105 -33.65048 1.00000 -33.65048 1.00000
+ 106 -33.64881 1.00000 -33.64881 1.00000
+ 107 -33.64716 1.00000 -33.64716 1.00000
+ 108 -33.64608 1.00000 -33.64608 1.00000
+ 109 -33.64424 1.00000 -33.64424 1.00000
+ 110 -33.64400 1.00000 -33.64400 1.00000
+ 111 -33.64235 1.00000 -33.64235 1.00000
+ 112 -33.64116 1.00000 -33.64116 1.00000
+ 113 -33.64059 1.00000 -33.64059 1.00000
+ 114 -33.64039 1.00000 -33.64039 1.00000
+ 115 -33.63894 1.00000 -33.63894 1.00000
+ 116 -33.63844 1.00000 -33.63844 1.00000
+ 117 -33.63715 1.00000 -33.63715 1.00000
+ 118 -33.63580 1.00000 -33.63580 1.00000
+ 119 -33.63519 1.00000 -33.63519 1.00000
+ 120 -33.63384 1.00000 -33.63384 1.00000
+ 121 -33.63256 1.00000 -33.63256 1.00000
+ 122 -33.63174 1.00000 -33.63174 1.00000
+ 123 -33.63022 1.00000 -33.63022 1.00000
+ 124 -33.62675 1.00000 -33.62675 1.00000
+ 125 -33.62580 1.00000 -33.62580 1.00000
+ 126 -33.62477 1.00000 -33.62477 1.00000
+ 127 -33.62379 1.00000 -33.62379 1.00000
+ 128 -33.62273 1.00000 -33.62273 1.00000
+ 129 -33.61902 1.00000 -33.61902 1.00000
+ 130 -33.61805 1.00000 -33.61805 1.00000
+ 131 -33.61655 1.00000 -33.61655 1.00000
+ 132 -33.61552 1.00000 -33.61552 1.00000
+ 133 -33.61403 1.00000 -33.61403 1.00000
+ 134 -33.61377 1.00000 -33.61377 1.00000
+ 135 -33.61220 1.00000 -33.61220 1.00000
+ 136 -33.60855 1.00000 -33.60855 1.00000
+ 137 -33.60813 1.00000 -33.60813 1.00000
+ 138 -33.53337 1.00000 -33.53337 1.00000
+ 139 -33.53314 1.00000 -33.53314 1.00000
+ 140 -33.52929 1.00000 -33.52929 1.00000
+ 141 -33.52907 1.00000 -33.52907 1.00000
+ 142 -33.52162 1.00000 -33.52162 1.00000
+ 143 -33.51995 1.00000 -33.51995 1.00000
+ 144 -33.25473 1.00000 -33.25473 1.00000
+ 145 -33.25173 1.00000 -33.25173 1.00000
+ 146 -33.25081 1.00000 -33.25081 1.00000
+ 147 -33.24691 1.00000 -33.24691 1.00000
+ 148 -33.24515 1.00000 -33.24515 1.00000
+ 149 -33.23458 1.00000 -33.23458 1.00000
+ 150 -33.22700 1.00000 -33.22700 1.00000
+ 151 -33.21341 1.00000 -33.21341 1.00000
+ 152 -33.21162 1.00000 -33.21162 1.00000
+ 153 -33.20612 1.00000 -33.20612 1.00000
+ 154 -33.20518 1.00000 -33.20518 1.00000
+ 155 -33.20461 1.00000 -33.20461 1.00000
+ 156 -33.20415 1.00000 -33.20415 1.00000
+ 157 -33.20284 1.00000 -33.20284 1.00000
+ 158 -33.20035 1.00000 -33.20035 1.00000
+ 159 -33.19999 1.00000 -33.19999 1.00000
+ 160 -33.19568 1.00000 -33.19568 1.00000
+ 161 -33.19474 1.00000 -33.19474 1.00000
+ 162 -33.19175 1.00000 -33.19175 1.00000
+ 163 -33.18889 1.00000 -33.18889 1.00000
+ 164 -33.18854 1.00000 -33.18854 1.00000
+ 165 -33.18547 1.00000 -33.18547 1.00000
+ 166 -33.18435 1.00000 -33.18435 1.00000
+ 167 -33.18331 1.00000 -33.18331 1.00000
+ 168 -33.18060 1.00000 -33.18060 1.00000
+ 169 -33.18025 1.00000 -33.18025 1.00000
+ 170 -33.17886 1.00000 -33.17886 1.00000
+ 171 -33.17813 1.00000 -33.17813 1.00000
+ 172 -33.17553 1.00000 -33.17553 1.00000
+ 173 -33.17475 1.00000 -33.17475 1.00000
+ 174 -33.13905 1.00000 -33.13905 1.00000
+ 175 -33.13672 1.00000 -33.13672 1.00000
+ 176 -33.13424 1.00000 -33.13424 1.00000
+ 177 -33.13153 1.00000 -33.13153 1.00000
+ 178 -33.12887 1.00000 -33.12887 1.00000
+ 179 -33.12469 1.00000 -33.12469 1.00000
+ 180 -32.97688 1.00000 -32.97688 1.00000
+ 181 -32.97582 1.00000 -32.97582 1.00000
+ 182 -32.97482 1.00000 -32.97482 1.00000
+ 183 -32.97160 1.00000 -32.97160 1.00000
+ 184 -32.97026 1.00000 -32.97026 1.00000
+ 185 -32.96703 1.00000 -32.96703 1.00000
+ 186 -32.95410 1.00000 -32.95410 1.00000
+ 187 -32.95364 1.00000 -32.95364 1.00000
+ 188 -32.91120 1.00000 -32.91120 1.00000
+ 189 -32.86637 1.00000 -32.86637 1.00000
+ 190 -32.86469 1.00000 -32.86469 1.00000
+ 191 -32.85256 1.00000 -32.85256 1.00000
+ 192 -14.45580 1.00000 -14.45580 1.00000
+ 193 -13.99557 1.00000 -13.99557 1.00000
+ 194 -13.94284 1.00000 -13.94284 1.00000
+ 195 -13.93554 1.00000 -13.93554 1.00000
+ 196 -13.92785 1.00000 -13.92785 1.00000
+ 197 -13.91694 1.00000 -13.91694 1.00000
+ 198 -13.86593 1.00000 -13.86593 1.00000
+ 199 -13.86477 1.00000 -13.86477 1.00000
+ 200 -13.80338 1.00000 -13.80338 1.00000
+ 201 -13.76082 1.00000 -13.76082 1.00000
+ 202 -13.73813 1.00000 -13.73813 1.00000
+ 203 -13.68200 1.00000 -13.68200 1.00000
+ 204 -13.66594 1.00000 -13.66594 1.00000
+ 205 -13.62181 1.00000 -13.62181 1.00000
+ 206 -13.59219 1.00000 -13.59219 1.00000
+ 207 -13.55233 1.00000 -13.55233 1.00000
+ 208 -13.51504 1.00000 -13.51504 1.00000
+ 209 -13.48067 1.00000 -13.48067 1.00000
+ 210 -13.47784 1.00000 -13.47784 1.00000
+ 211 -13.46632 1.00000 -13.46632 1.00000
+ 212 -13.46322 1.00000 -13.46322 1.00000
+ 213 -13.44701 1.00000 -13.44701 1.00000
+ 214 -13.44126 1.00000 -13.44126 1.00000
+ 215 -13.42275 1.00000 -13.42275 1.00000
+ 216 -13.40971 1.00000 -13.40971 1.00000
+ 217 -13.40631 1.00000 -13.40631 1.00000
+ 218 -13.40285 1.00000 -13.40285 1.00000
+ 219 -13.38178 1.00000 -13.38178 1.00000
+ 220 -13.38130 1.00000 -13.38130 1.00000
+ 221 -13.36858 1.00000 -13.36858 1.00000
+ 222 -13.34543 1.00000 -13.34543 1.00000
+ 223 -13.33112 1.00000 -13.33112 1.00000
+ 224 -13.30790 1.00000 -13.30790 1.00000
+ 225 -13.27500 1.00000 -13.27500 1.00000
+ 226 -13.26606 1.00000 -13.26606 1.00000
+ 227 -13.26228 1.00000 -13.26228 1.00000
+ 228 -13.25728 1.00000 -13.25728 1.00000
+ 229 -13.23882 1.00000 -13.23882 1.00000
+ 230 -13.22698 1.00000 -13.22698 1.00000
+ 231 -13.19646 1.00000 -13.19646 1.00000
+ 232 -13.15597 1.00000 -13.15597 1.00000
+ 233 -13.14714 1.00000 -13.14714 1.00000
+ 234 -13.10379 1.00000 -13.10379 1.00000
+ 235 -13.10351 1.00000 -13.10351 1.00000
+ 236 -12.64522 1.00000 -12.64522 1.00000
+ 237 -12.20996 1.00000 -12.20996 1.00000
+ 238 -12.17754 1.00000 -12.17754 1.00000
+ 239 -12.17427 1.00000 -12.17427 1.00000
+ 240 -10.63489 1.00000 -10.63489 1.00000
+ 241 0.35478 1.00000 0.35478 1.00000
+ 242 0.35598 1.00000 0.35598 1.00000
+ 243 0.35772 1.00000 0.35772 1.00000
+ 244 0.36566 1.00000 0.36566 1.00000
+ 245 0.80829 1.00000 0.80829 1.00000
+ 246 0.80932 1.00000 0.80932 1.00000
+ 247 0.83589 1.00000 0.83589 1.00000
+ 248 1.19125 1.00000 1.19125 1.00000
+ 249 1.26452 1.00000 1.26452 1.00000
+ 250 1.26616 1.00000 1.26616 1.00000
+ 251 1.33751 1.00000 1.33751 1.00000
+ 252 1.34643 1.00000 1.34643 1.00000
+ 253 1.44437 1.00000 1.44437 1.00000
+ 254 1.44507 1.00000 1.44507 1.00000
+ 255 1.45156 1.00000 1.45156 1.00000
+ 256 1.46494 1.00000 1.46494 1.00000
+ 257 1.48679 1.00000 1.48679 1.00000
+ 258 1.49021 1.00000 1.49021 1.00000
+ 259 1.51971 1.00000 1.51971 1.00000
+ 260 1.52661 1.00000 1.52661 1.00000
+ 261 1.53592 1.00000 1.53592 1.00000
+ 262 1.55470 1.00000 1.55470 1.00000
+ 263 1.56033 1.00000 1.56033 1.00000
+ 264 1.57677 1.00000 1.57677 1.00000
+ 265 1.60510 1.00000 1.60510 1.00000
+ 266 1.60570 1.00000 1.60570 1.00000
+ 267 1.63592 1.00000 1.63592 1.00000
+ 268 1.68767 1.00000 1.68767 1.00000
+ 269 1.75363 1.00000 1.75363 1.00000
+ 270 1.79344 1.00000 1.79344 1.00000
+ 271 1.79371 1.00000 1.79371 1.00000
+ 272 1.82330 1.00000 1.82330 1.00000
+ 273 1.89204 1.00000 1.89204 1.00000
+ 274 1.90204 1.00000 1.90204 1.00000
+ 275 2.07299 1.00000 2.07299 1.00000
+ 276 2.08826 1.00000 2.08826 1.00000
+ 277 2.10245 1.00000 2.10245 1.00000
+ 278 2.15677 1.00000 2.15677 1.00000
+ 279 2.19561 1.00000 2.19561 1.00000
+ 280 2.21728 1.00000 2.21728 1.00000
+ 281 2.38523 1.00000 2.38523 1.00000
+ 282 2.39440 1.00000 2.39440 1.00000
+ 283 2.40351 1.00000 2.40351 1.00000
+ 284 2.42339 1.00000 2.42339 1.00000
+ 285 2.43775 1.00000 2.43775 1.00000
+ 286 2.44253 1.00000 2.44253 1.00000
+ 287 2.56626 1.00000 2.56626 1.00000
+ 288 2.58941 1.00000 2.58941 1.00000
+ 289 2.63217 1.00000 2.63217 1.00000
+ 290 2.64357 1.00000 2.64357 1.00000
+ 291 2.66068 1.00000 2.66068 1.00000
+ 292 2.66260 1.00000 2.66260 1.00000
+ 293 2.67712 1.00000 2.67712 1.00000
+ 294 2.74938 1.00000 2.74938 1.00000
+ 295 2.83474 1.00000 2.83474 1.00000
+ 296 2.87827 1.00000 2.87827 1.00000
+ 297 2.88836 1.00000 2.88836 1.00000
+ 298 3.00046 1.00000 3.00046 1.00000
+ 299 3.05762 1.00000 3.05762 1.00000
+ 300 3.07401 1.00000 3.07401 1.00000
+ 301 3.19539 1.00000 3.19539 1.00000
+ 302 3.22959 1.00000 3.22959 1.00000
+ 303 3.23443 1.00000 3.23443 1.00000
+ 304 3.31015 1.00000 3.31015 1.00000
+ 305 3.42273 1.00000 3.42273 1.00000
+ 306 3.44446 1.00000 3.44446 1.00000
+ 307 3.53792 1.00000 3.53792 1.00000
+ 308 3.56267 1.00000 3.56267 1.00000
+ 309 3.62029 1.00000 3.62029 1.00000
+ 310 3.64192 1.00000 3.64192 1.00000
+ 311 3.99108 1.00000 3.99108 1.00000
+ 312 4.01321 1.00000 4.01321 1.00000
+ 313 4.03040 1.00000 4.03040 1.00000
+ 314 4.03296 1.00000 4.03296 1.00000
+ 315 4.05323 1.00000 4.05323 1.00000
+ 316 4.07037 1.00000 4.07037 1.00000
+ 317 4.07177 1.00000 4.07177 1.00000
+ 318 4.08641 1.00000 4.08641 1.00000
+ 319 4.10059 1.00000 4.10059 1.00000
+ 320 4.11962 1.00000 4.11962 1.00000
+ 321 4.14915 1.00000 4.14915 1.00000
+ 322 4.18427 1.00000 4.18427 1.00000
+ 323 4.19154 1.00000 4.19154 1.00000
+ 324 4.20309 1.00000 4.20309 1.00000
+ 325 4.22073 1.00000 4.22073 1.00000
+ 326 4.22635 1.00000 4.22635 1.00000
+ 327 4.24109 1.00000 4.24109 1.00000
+ 328 4.26059 1.00000 4.26059 1.00000
+ 329 4.26557 1.00000 4.26557 1.00000
+ 330 4.26968 1.00000 4.26968 1.00000
+ 331 4.29391 1.00000 4.29391 1.00000
+ 332 4.29903 1.00000 4.29903 1.00000
+ 333 4.30756 1.00000 4.30756 1.00000
+ 334 4.32057 1.00000 4.32057 1.00000
+ 335 4.32156 1.00000 4.32156 1.00000
+ 336 4.37390 1.00000 4.37390 1.00000
+ 337 4.38964 1.00000 4.38964 1.00000
+ 338 4.41126 1.00000 4.41126 1.00000
+ 339 4.42496 1.00000 4.42496 1.00000
+ 340 4.45862 1.00000 4.45862 1.00000
+ 341 4.47397 1.00000 4.47397 1.00000
+ 342 4.47523 1.00000 4.47523 1.00000
+ 343 4.50140 1.00000 4.50140 1.00000
+ 344 4.51519 1.00000 4.51519 1.00000
+ 345 4.54973 1.00000 4.54973 1.00000
+ 346 4.56771 1.00000 4.56771 1.00000
+ 347 4.57558 1.00000 4.57558 1.00000
+ 348 4.59789 1.00000 4.59789 1.00000
+ 349 4.60165 1.00000 4.60165 1.00000
+ 350 4.61485 1.00000 4.61485 1.00000
+ 351 4.65313 1.00000 4.65313 1.00000
+ 352 4.66012 1.00000 4.66012 1.00000
+ 353 4.68760 1.00000 4.68760 1.00000
+ 354 4.72255 1.00000 4.72255 1.00000
+ 355 4.72478 1.00000 4.72478 1.00000
+ 356 4.75458 1.00000 4.75458 1.00000
+ 357 4.77541 1.00000 4.77541 1.00000
+ 358 4.80107 1.00000 4.80107 1.00000
+ 359 4.82482 1.00000 4.82482 1.00000
+ 360 4.83785 1.00000 4.83785 1.00000
+ 361 4.83887 1.00000 4.83887 1.00000
+ 362 4.85029 1.00000 4.85029 1.00000
+ 363 4.85071 1.00000 4.85071 1.00000
+ 364 4.86761 1.00000 4.86761 1.00000
+ 365 4.95438 1.00000 4.95438 1.00000
+ 366 4.96921 1.00000 4.96921 1.00000
+ 367 4.97205 1.00000 4.97205 1.00000
+ 368 5.01107 1.00000 5.01107 1.00000
+ 369 5.01842 1.00000 5.01842 1.00000
+ 370 5.04799 1.00000 5.04799 1.00000
+ 371 5.12837 1.00000 5.12837 1.00000
+ 372 5.13261 1.00000 5.13261 1.00000
+ 373 5.19807 1.00000 5.19807 1.00000
+ 374 5.19878 1.00000 5.19878 1.00000
+ 375 5.27689 1.00000 5.27689 1.00000
+ 376 5.29328 1.00000 5.29328 1.00000
+ 377 5.37679 1.00000 5.37679 1.00000
+ 378 5.38267 1.00000 5.38267 1.00000
+ 379 5.51913 1.00000 5.51913 1.00000
+ 380 5.56142 1.00000 5.56142 1.00000
+ 381 5.62485 1.00000 5.62485 1.00000
+ 382 5.66121 1.00000 5.66121 1.00000
+ 383 5.66978 1.00000 5.66978 1.00000
+ 384 5.85177 1.00000 5.85177 1.00000
+ 385 8.16608 0.98697 8.16608 0.98697
+ 386 8.22688 0.97632 8.22688 0.97632
+ 387 8.22713 0.97627 8.22713 0.97627
+ 388 8.87320 0.06044 8.87320 0.06044
+ 389 11.74552 0.00000 11.74552 0.00000
+ 390 11.92926 0.00000 11.92926 0.00000
+ 391 12.50491 0.00000 12.50491 0.00000
+ 392 12.52588 0.00000 12.52588 0.00000
+ 393 12.53712 0.00000 12.53712 0.00000
+ 394 12.58104 0.00000 12.58104 0.00000
+ 395 12.63238 0.00000 12.63238 0.00000
+ 396 12.63634 0.00000 12.63634 0.00000
+ 397 12.67519 0.00000 12.67519 0.00000
+ 398 12.72303 0.00000 12.72303 0.00000
+ 399 12.77471 0.00000 12.77471 0.00000
+ 400 13.00997 0.00000 13.00997 0.00000
+ 401 13.24460 0.00000 13.24460 0.00000
+ 402 13.26857 0.00000 13.26857 0.00000
+ 403 13.28823 0.00000 13.28823 0.00000
+ 404 13.51439 0.00000 13.51439 0.00000
+ 405 13.96809 0.00000 13.96809 0.00000
+ 406 14.06761 0.00000 14.06761 0.00000
+ 407 14.09234 0.00000 14.09234 0.00000
+ 408 14.12510 0.00000 14.12510 0.00000
+ 409 14.16289 0.00000 14.16289 0.00000
+ 410 14.23638 0.00000 14.23638 0.00000
+ 411 14.37139 0.00000 14.37139 0.00000
+ 412 14.52468 0.00000 14.52468 0.00000
+ 413 14.53003 0.00000 14.53003 0.00000
+ 414 14.62294 0.00000 14.62294 0.00000
+ 415 14.69315 0.00000 14.69315 0.00000
+ 416 14.70467 0.00000 14.70467 0.00000
+ 417 14.84553 0.00000 14.84553 0.00000
+ 418 14.96428 0.00000 14.96428 0.00000
+ 419 14.96627 0.00000 14.96627 0.00000
+ 420 15.05651 0.00000 15.05651 0.00000
+ 421 15.10623 0.00000 15.10623 0.00000
+ 422 15.17416 0.00000 15.17416 0.00000
+ 423 15.18214 0.00000 15.18214 0.00000
+ 424 15.28075 0.00000 15.28075 0.00000
+ 425 15.31464 0.00000 15.31464 0.00000
+ 426 15.47323 0.00000 15.47323 0.00000
+ 427 15.49363 0.00000 15.49363 0.00000
+ 428 15.49966 0.00000 15.49966 0.00000
+ 429 15.52021 0.00000 15.52021 0.00000
+ 430 15.58292 0.00000 15.58292 0.00000
+ 431 15.64003 0.00000 15.64003 0.00000
+ 432 15.64426 0.00000 15.64426 0.00000
+ 433 15.66176 0.00000 15.66176 0.00000
+ 434 15.68314 0.00000 15.68314 0.00000
+ 435 15.83324 0.00000 15.83324 0.00000
+ 436 15.91448 0.00000 15.91448 0.00000
+ 437 15.93784 0.00000 15.93784 0.00000
+ 438 15.94206 0.00000 15.94206 0.00000
+ 439 16.33880 0.00000 16.33880 0.00000
+ 440 16.34443 0.00000 16.34443 0.00000
+ 441 16.35782 0.00000 16.35782 0.00000
+ 442 16.37226 0.00000 16.37226 0.00000
+ 443 16.46021 0.00000 16.46021 0.00000
+ 444 16.55799 0.00000 16.55799 0.00000
+ 445 16.56023 0.00000 16.56023 0.00000
+ 446 16.64440 0.00000 16.64440 0.00000
+ 447 16.72378 0.00000 16.72378 0.00000
+ 448 16.85426 0.00000 16.85426 0.00000
+ 449 16.88724 0.00000 16.88724 0.00000
+ 450 16.92056 0.00000 16.92056 0.00000
+ 451 16.96182 0.00000 16.96182 0.00000
+ 452 16.99221 0.00000 16.99221 0.00000
+ 453 17.02234 0.00000 17.02234 0.00000
+ 454 17.02726 0.00000 17.02726 0.00000
+ 455 17.06790 0.00000 17.06790 0.00000
+ 456 17.08896 0.00000 17.08896 0.00000
+ 457 17.13664 0.00000 17.13664 0.00000
+ 458 17.14120 0.00000 17.14120 0.00000
+ 459 17.19672 0.00000 17.19672 0.00000
+ 460 17.23788 0.00000 17.23788 0.00000
+ 461 17.29146 0.00000 17.29146 0.00000
+ 462 17.36283 0.00000 17.36283 0.00000
+ 463 17.37533 0.00000 17.37533 0.00000
+ 464 17.41302 0.00000 17.41302 0.00000
+ 465 17.44088 0.00000 17.44088 0.00000
+ 466 17.47912 0.00000 17.47912 0.00000
+ 467 17.53362 0.00000 17.53362 0.00000
+ 468 17.56447 0.00000 17.56447 0.00000
+ 469 17.64417 0.00000 17.64417 0.00000
+
+Fermi level: 8.59882
+
+Gap: 0.646 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01730 -0.00965 -0.03820
+ 1 Mg -0.01453 0.02541 0.00061
+ 2 Mg -0.00616 -0.01238 -0.00424
+ 3 Mg -0.09041 0.04575 -0.02404
+ 4 Mg 0.01137 -0.02462 0.02945
+ 5 Mg -0.00989 -0.08268 -0.01058
+ 6 Mg 0.04502 -0.00918 0.07971
+ 7 Mg -0.09828 -0.02688 0.02261
+ 8 Mg -0.04219 -0.01551 0.01982
+ 9 Mg -0.05230 0.11232 0.44812
+ 10 Mg -0.32413 0.16289 0.32220
+ 11 Mg 0.21612 -0.20395 0.32904
+ 12 Mg 0.20527 0.27253 -0.29194
+ 13 Mg -0.44224 -0.10141 -0.02706
+ 14 Mg 0.02541 -0.02229 0.02180
+ 15 Mg 0.14845 -0.42952 0.13831
+ 16 Mg -0.29613 -0.37540 -0.11548
+ 17 Mg 0.04577 0.00734 0.00045
+ 18 Mg 0.07493 0.00248 -0.07300
+ 19 Mg -0.02343 0.16959 0.01014
+ 20 Mg 0.36909 0.18322 0.21619
+ 21 Mg 0.00339 -0.43390 -0.12646
+ 22 Mg -0.31593 0.31075 -0.17016
+ 23 Mg 0.00453 0.00840 0.10684
+ 24 Mg -0.41569 0.16751 0.05122
+ 25 Mg 0.20878 0.06143 0.39660
+ 26 Mg -0.03248 -0.02309 0.00127
+ 27 Mg 0.01811 -0.07790 -0.02591
+ 28 Mg 0.14805 -0.30065 -0.36133
+ 29 Mg 0.00014 0.02799 -0.00761
+ 30 Mg 0.04225 -0.00149 -0.02696
+ 31 Mg -0.00167 -0.00428 -0.02164
+ 32 Mg 0.19406 -0.04203 -0.01302
+ 33 Mg 0.38782 0.28317 -0.07046
+ 34 Mg -0.06141 0.35370 -0.31081
+ 35 Mg 0.01144 0.06306 -0.08003
+ 36 Mg 0.22446 0.01132 -0.39623
+ 37 Mg 0.07839 0.05902 -0.03645
+ 38 Mg -0.03697 -0.01889 -0.00801
+ 39 Mg 0.02208 -0.01394 -0.02888
+ 40 Mg -0.01542 -0.00656 -0.01398
+ 41 Mg -0.02380 -0.00442 0.03858
+ 42 Mg 0.00287 -0.01109 -0.00941
+ 43 Mg -0.09977 -0.09155 0.14826
+ 44 Mg -0.08374 0.03163 0.05355
+ 45 Mg 0.08419 0.02235 0.06211
+ 46 Mg -0.00436 -0.07223 -0.02907
+ 47 Mg -0.09661 0.02071 -0.16882
+ 48 O -0.04894 -0.07623 -0.10465
+ 49 O 0.06154 0.03338 0.05924
+ 50 O 0.05132 0.04196 0.02453
+ 51 O 0.24051 0.01928 -0.00823
+ 52 O -0.03248 -0.04699 -0.01901
+ 53 O -0.29827 -0.70853 0.33625
+ 54 O -0.05882 -0.01749 0.00666
+ 55 O -0.06418 0.24753 -0.04206
+ 56 O -0.00323 0.04659 -0.03262
+ 57 O -0.04000 0.02879 0.03671
+ 58 O 0.21059 0.02256 0.00213
+ 59 O -0.73407 0.04264 -0.42612
+ 60 O 0.00904 0.12906 0.06256
+ 61 O -0.11729 -0.09327 -0.10468
+ 62 O -0.00529 -0.10664 -0.03410
+ 63 O 0.60884 -0.55680 -0.16439
+ 64 O -0.28897 -0.40193 -0.64997
+ 65 O -0.05974 0.05294 -0.01172
+ 66 O 0.25881 0.80422 -0.11185
+ 67 O -0.04037 0.04085 -0.01226
+ 68 O 0.15254 0.64498 0.46812
+ 69 O -0.11088 -0.03197 0.17912
+ 70 O -0.13723 0.10459 -0.21768
+ 71 O -0.03043 -0.35910 0.78663
+ 72 O 0.15273 -0.11251 -0.11049
+ 73 O -0.00467 -0.07467 -0.16530
+ 74 O 0.02679 -0.04867 0.02645
+ 75 O 0.08346 0.06871 -0.05012
+ 76 O 0.03524 -0.00117 -0.04676
+ 77 O 0.00402 0.06385 -0.04672
+ 78 O -0.00792 0.03192 0.05774
+ 79 O 0.04019 0.04271 -0.00692
+ 80 O 0.10335 0.19517 0.03795
+ 81 O 0.77767 0.04154 -0.42676
+ 82 O -0.00402 0.16480 -0.83078
+ 83 O 0.75788 -0.22653 0.35048
+ 84 O 0.02235 -0.03808 -0.04942
+ 85 O -0.00252 -0.10671 -0.03579
+ 86 O 0.13851 -0.12712 0.04535
+ 87 O 0.00542 0.02406 0.08932
+ 88 O -0.09175 0.03894 0.04696
+ 89 O -0.07126 0.16575 0.13464
+ 90 O -0.43113 0.68696 0.26839
+ 91 O -0.14257 -0.04491 0.20217
+ 92 O -0.76061 -0.21694 0.41949
+ 93 O 0.00004 -0.15014 0.12324
+ 94 O -0.14431 -0.16162 0.05404
+ 95 O 0.02101 -0.02866 0.02355
+ 96 O -0.06512 0.05714 -0.09244
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg O Mg
+ O O O
+ MOOMg MO OMg
+ MgO Mgg OMg
+ O MO O OMO
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297195 0.147076 7.829433 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576834 -2.180946 7.111933 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156472 5.220521 7.825747 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.443149 2.914597 7.115727 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859127 0.147417 7.827314 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715730 0.579026 6.398543 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.581070 -2.185929 7.119532 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.008372 -1.746504 5.688487 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.573272 -1.310422 4.272423 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.009984 5.226506 7.838681 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.593311 5.666681 6.402380 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.724696 2.912488 7.129312 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.870704 3.328849 5.708027 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.862762 3.787579 4.273219 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.436643 0.583095 6.404394 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856756 1.005440 4.973226 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712807 1.439289 3.554284 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.156065 -1.746417 5.691823 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579463 -1.309072 4.259863 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000007 -0.857323 2.850897 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.582832 5.661375 6.418352 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.000882 6.124272 4.986967 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.592476 6.537855 3.560669 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296486 3.347516 5.701822 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.739909 3.770113 4.266895 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.869392 4.211961 2.828176 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016773 1.019106 4.981877 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.431516 1.449069 3.556995 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856663 1.873591 2.135768 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.152453 -0.874454 2.844956 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578752 -0.439580 1.428231 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.005484 -0.003022 0.002995 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.172419 6.092819 4.978703 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.583532 6.541768 3.544530 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.009042 6.977592 2.124472 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296769 4.222884 2.842894 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.724983 4.662190 1.416512 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.853680 5.094088 0.000218 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.016656 1.890434 2.135654 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.436616 2.326081 0.713299 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.740294 -0.436850 1.419879 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156171 -0.003294 -0.001205 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156873 6.963792 2.132235 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.569697 7.395980 0.722540 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.869746 4.656477 1.429458 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.302677 5.091683 0.005403 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.596785 2.319208 0.715920 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.726681 7.405506 0.697108 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.000142 4.357907 4.447520 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.303501 -0.142061 4.629962 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.300990 7.704842 3.915732 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.466193 4.942147 4.626026 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.153640 2.608478 3.911967 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.881303 -0.194499 4.650680 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.867511 0.286854 3.202078 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.864917 7.725489 3.911105 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.871213 8.138471 2.488679 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.293813 8.575400 1.072482 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.119238 5.077387 4.669632 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.966436 5.377653 3.172766 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.000793 2.206695 3.790002 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.715796 3.039208 2.474574 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.155702 3.475582 1.064322 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.762736 0.252342 3.191042 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.880402 0.698144 1.731309 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.869076 1.166774 0.355075 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.736889 8.190744 2.482491 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.860664 8.574673 1.064115 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.730449 6.436171 8.217473 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.060846 5.614891 2.913960 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.733175 5.821090 1.755166 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.013391 6.222071 0.407041 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.599661 3.037597 2.475738 ( 0.0000, 0.0000, 0.0000)
+ 73 O -0.001606 3.477810 1.042116 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.580269 1.302202 8.184848 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.304083 0.731857 1.774715 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.722644 1.160336 0.349294 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.297453 -1.011009 7.467714 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.438534 6.396625 8.188371 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.300715 6.833472 6.761657 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.730238 7.287974 5.344221 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.489049 5.812613 1.750712 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.857829 6.257231 0.299847 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.486840 4.051868 7.494735 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.575724 1.301964 8.178972 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.156004 1.732507 6.757104 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.598234 2.162097 5.343420 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.860387 -1.014911 7.480661 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.444989 -0.577984 6.052628 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.866022 6.849125 6.777512 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.468137 7.310917 5.355910 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.734601 4.063173 7.496734 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.346249 4.488218 6.076289 ( 0.0000, 0.0000, 0.0000)
+ 93 O -0.000991 1.722775 6.778383 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.598584 2.159000 5.345463 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.721988 -0.584146 6.052636 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.059272 4.539382 6.421793 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:58:00 101.573728 -2.61 -0.0000
+iter: 2 17:58:05 101.569635 -3.66 -3.25 -0.0000
+iter: 3 17:58:10 101.569338c -4.72 -3.26 -0.0000
+iter: 4 17:58:15 101.567989c -4.62 -3.29 -0.0000
+iter: 5 17:58:20 101.568168c -5.26 -3.57 -0.0000
+iter: 6 17:58:25 101.570833c -5.73 -3.75 -0.0000
+iter: 7 17:58:30 101.569134c -5.90 -4.04c -0.0000
+iter: 8 17:58:36 101.569919c -5.98 -4.08c -0.0000
+iter: 9 17:58:40 101.570437c -6.12 -4.51c +0.0000
+iter: 10 17:58:45 101.569894c -6.33 -4.46c +0.0000
+iter: 11 17:58:50 101.570079c -7.61c -4.81c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-4.294758, 0.420788, 0.623255) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1201.043664
+Potential: +1844.007375
+External: +0.000000
+XC: -552.174571
+Entropy (-ST): -0.044974
+Local: +10.803426
+SIC: +0.000000
+--------------------------
+Free energy: +101.547592
+Extrapolated: +101.570079
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.00799 1.00000 -67.00799 1.00000
+ 1 -67.00534 1.00000 -67.00534 1.00000
+ 2 -67.00358 1.00000 -67.00358 1.00000
+ 3 -67.00294 1.00000 -67.00294 1.00000
+ 4 -67.00096 1.00000 -67.00096 1.00000
+ 5 -66.99892 1.00000 -66.99892 1.00000
+ 6 -66.99453 1.00000 -66.99453 1.00000
+ 7 -66.99393 1.00000 -66.99393 1.00000
+ 8 -66.99249 1.00000 -66.99249 1.00000
+ 9 -66.99102 1.00000 -66.99102 1.00000
+ 10 -66.98957 1.00000 -66.98957 1.00000
+ 11 -66.98735 1.00000 -66.98735 1.00000
+ 12 -66.98225 1.00000 -66.98225 1.00000
+ 13 -66.94247 1.00000 -66.94247 1.00000
+ 14 -66.94176 1.00000 -66.94176 1.00000
+ 15 -66.91213 1.00000 -66.91213 1.00000
+ 16 -66.91002 1.00000 -66.91002 1.00000
+ 17 -66.90934 1.00000 -66.90934 1.00000
+ 18 -66.90449 1.00000 -66.90449 1.00000
+ 19 -66.90093 1.00000 -66.90093 1.00000
+ 20 -66.86421 1.00000 -66.86421 1.00000
+ 21 -66.86262 1.00000 -66.86262 1.00000
+ 22 -66.86228 1.00000 -66.86228 1.00000
+ 23 -66.86093 1.00000 -66.86093 1.00000
+ 24 -66.86054 1.00000 -66.86054 1.00000
+ 25 -66.86009 1.00000 -66.86009 1.00000
+ 26 -66.85892 1.00000 -66.85892 1.00000
+ 27 -66.85725 1.00000 -66.85725 1.00000
+ 28 -66.85635 1.00000 -66.85635 1.00000
+ 29 -66.85513 1.00000 -66.85513 1.00000
+ 30 -66.73437 1.00000 -66.73437 1.00000
+ 31 -66.73250 1.00000 -66.73250 1.00000
+ 32 -66.54572 1.00000 -66.54572 1.00000
+ 33 -66.54273 1.00000 -66.54273 1.00000
+ 34 -66.53391 1.00000 -66.53391 1.00000
+ 35 -66.50180 1.00000 -66.50180 1.00000
+ 36 -66.50011 1.00000 -66.50011 1.00000
+ 37 -66.49925 1.00000 -66.49925 1.00000
+ 38 -66.49658 1.00000 -66.49658 1.00000
+ 39 -66.49168 1.00000 -66.49168 1.00000
+ 40 -66.48875 1.00000 -66.48875 1.00000
+ 41 -66.48657 1.00000 -66.48657 1.00000
+ 42 -66.48342 1.00000 -66.48342 1.00000
+ 43 -66.48094 1.00000 -66.48094 1.00000
+ 44 -66.30349 1.00000 -66.30349 1.00000
+ 45 -66.30190 1.00000 -66.30190 1.00000
+ 46 -66.29665 1.00000 -66.29665 1.00000
+ 47 -66.29211 1.00000 -66.29211 1.00000
+ 48 -33.77301 1.00000 -33.77301 1.00000
+ 49 -33.77098 1.00000 -33.77098 1.00000
+ 50 -33.77021 1.00000 -33.77021 1.00000
+ 51 -33.76216 1.00000 -33.76216 1.00000
+ 52 -33.76158 1.00000 -33.76158 1.00000
+ 53 -33.75862 1.00000 -33.75862 1.00000
+ 54 -33.75703 1.00000 -33.75703 1.00000
+ 55 -33.75184 1.00000 -33.75184 1.00000
+ 56 -33.75159 1.00000 -33.75159 1.00000
+ 57 -33.74821 1.00000 -33.74821 1.00000
+ 58 -33.74725 1.00000 -33.74725 1.00000
+ 59 -33.74594 1.00000 -33.74594 1.00000
+ 60 -33.74449 1.00000 -33.74449 1.00000
+ 61 -33.74192 1.00000 -33.74192 1.00000
+ 62 -33.73762 1.00000 -33.73762 1.00000
+ 63 -33.73681 1.00000 -33.73681 1.00000
+ 64 -33.73385 1.00000 -33.73385 1.00000
+ 65 -33.73283 1.00000 -33.73283 1.00000
+ 66 -33.73247 1.00000 -33.73247 1.00000
+ 67 -33.73148 1.00000 -33.73148 1.00000
+ 68 -33.73071 1.00000 -33.73071 1.00000
+ 69 -33.72944 1.00000 -33.72944 1.00000
+ 70 -33.72787 1.00000 -33.72787 1.00000
+ 71 -33.72487 1.00000 -33.72487 1.00000
+ 72 -33.72378 1.00000 -33.72378 1.00000
+ 73 -33.72269 1.00000 -33.72269 1.00000
+ 74 -33.72229 1.00000 -33.72229 1.00000
+ 75 -33.72055 1.00000 -33.72055 1.00000
+ 76 -33.71951 1.00000 -33.71951 1.00000
+ 77 -33.71904 1.00000 -33.71904 1.00000
+ 78 -33.71776 1.00000 -33.71776 1.00000
+ 79 -33.71726 1.00000 -33.71726 1.00000
+ 80 -33.71704 1.00000 -33.71704 1.00000
+ 81 -33.71332 1.00000 -33.71332 1.00000
+ 82 -33.71205 1.00000 -33.71205 1.00000
+ 83 -33.71067 1.00000 -33.71067 1.00000
+ 84 -33.71030 1.00000 -33.71030 1.00000
+ 85 -33.70274 1.00000 -33.70274 1.00000
+ 86 -33.70049 1.00000 -33.70049 1.00000
+ 87 -33.68253 1.00000 -33.68253 1.00000
+ 88 -33.68140 1.00000 -33.68140 1.00000
+ 89 -33.67845 1.00000 -33.67845 1.00000
+ 90 -33.67820 1.00000 -33.67820 1.00000
+ 91 -33.67471 1.00000 -33.67471 1.00000
+ 92 -33.67341 1.00000 -33.67341 1.00000
+ 93 -33.65434 1.00000 -33.65434 1.00000
+ 94 -33.65354 1.00000 -33.65354 1.00000
+ 95 -33.65195 1.00000 -33.65195 1.00000
+ 96 -33.64956 1.00000 -33.64956 1.00000
+ 97 -33.64887 1.00000 -33.64887 1.00000
+ 98 -33.64807 1.00000 -33.64807 1.00000
+ 99 -33.64747 1.00000 -33.64747 1.00000
+ 100 -33.64503 1.00000 -33.64503 1.00000
+ 101 -33.64424 1.00000 -33.64424 1.00000
+ 102 -33.64332 1.00000 -33.64332 1.00000
+ 103 -33.64186 1.00000 -33.64186 1.00000
+ 104 -33.63954 1.00000 -33.63954 1.00000
+ 105 -33.63156 1.00000 -33.63156 1.00000
+ 106 -33.62882 1.00000 -33.62882 1.00000
+ 107 -33.62418 1.00000 -33.62418 1.00000
+ 108 -33.62396 1.00000 -33.62396 1.00000
+ 109 -33.61201 1.00000 -33.61201 1.00000
+ 110 -33.61006 1.00000 -33.61006 1.00000
+ 111 -33.60894 1.00000 -33.60894 1.00000
+ 112 -33.60883 1.00000 -33.60883 1.00000
+ 113 -33.60746 1.00000 -33.60746 1.00000
+ 114 -33.60485 1.00000 -33.60485 1.00000
+ 115 -33.60263 1.00000 -33.60263 1.00000
+ 116 -33.60252 1.00000 -33.60252 1.00000
+ 117 -33.60095 1.00000 -33.60095 1.00000
+ 118 -33.59852 1.00000 -33.59852 1.00000
+ 119 -33.59732 1.00000 -33.59732 1.00000
+ 120 -33.59717 1.00000 -33.59717 1.00000
+ 121 -33.59626 1.00000 -33.59626 1.00000
+ 122 -33.59122 1.00000 -33.59122 1.00000
+ 123 -33.59089 1.00000 -33.59089 1.00000
+ 124 -33.59037 1.00000 -33.59037 1.00000
+ 125 -33.58936 1.00000 -33.58936 1.00000
+ 126 -33.58766 1.00000 -33.58766 1.00000
+ 127 -33.58589 1.00000 -33.58589 1.00000
+ 128 -33.58483 1.00000 -33.58483 1.00000
+ 129 -33.58262 1.00000 -33.58262 1.00000
+ 130 -33.58198 1.00000 -33.58198 1.00000
+ 131 -33.58102 1.00000 -33.58102 1.00000
+ 132 -33.58050 1.00000 -33.58050 1.00000
+ 133 -33.57822 1.00000 -33.57822 1.00000
+ 134 -33.57766 1.00000 -33.57766 1.00000
+ 135 -33.57031 1.00000 -33.57031 1.00000
+ 136 -33.56954 1.00000 -33.56954 1.00000
+ 137 -33.56939 1.00000 -33.56939 1.00000
+ 138 -33.47281 1.00000 -33.47281 1.00000
+ 139 -33.47239 1.00000 -33.47239 1.00000
+ 140 -33.46997 1.00000 -33.46997 1.00000
+ 141 -33.46959 1.00000 -33.46959 1.00000
+ 142 -33.45775 1.00000 -33.45775 1.00000
+ 143 -33.45585 1.00000 -33.45585 1.00000
+ 144 -33.30360 1.00000 -33.30360 1.00000
+ 145 -33.29989 1.00000 -33.29989 1.00000
+ 146 -33.29875 1.00000 -33.29875 1.00000
+ 147 -33.29342 1.00000 -33.29342 1.00000
+ 148 -33.28980 1.00000 -33.28980 1.00000
+ 149 -33.28013 1.00000 -33.28013 1.00000
+ 150 -33.27236 1.00000 -33.27236 1.00000
+ 151 -33.26208 1.00000 -33.26208 1.00000
+ 152 -33.26000 1.00000 -33.26000 1.00000
+ 153 -33.25467 1.00000 -33.25467 1.00000
+ 154 -33.25373 1.00000 -33.25373 1.00000
+ 155 -33.25310 1.00000 -33.25310 1.00000
+ 156 -33.25296 1.00000 -33.25296 1.00000
+ 157 -33.25119 1.00000 -33.25119 1.00000
+ 158 -33.24934 1.00000 -33.24934 1.00000
+ 159 -33.24702 1.00000 -33.24702 1.00000
+ 160 -33.24334 1.00000 -33.24334 1.00000
+ 161 -33.24221 1.00000 -33.24221 1.00000
+ 162 -33.23837 1.00000 -33.23837 1.00000
+ 163 -33.23732 1.00000 -33.23732 1.00000
+ 164 -33.23321 1.00000 -33.23321 1.00000
+ 165 -33.23188 1.00000 -33.23188 1.00000
+ 166 -33.23152 1.00000 -33.23152 1.00000
+ 167 -33.22958 1.00000 -33.22958 1.00000
+ 168 -33.22901 1.00000 -33.22901 1.00000
+ 169 -33.22817 1.00000 -33.22817 1.00000
+ 170 -33.22441 1.00000 -33.22441 1.00000
+ 171 -33.22370 1.00000 -33.22370 1.00000
+ 172 -33.22179 1.00000 -33.22179 1.00000
+ 173 -33.22081 1.00000 -33.22081 1.00000
+ 174 -33.18562 1.00000 -33.18562 1.00000
+ 175 -33.18319 1.00000 -33.18319 1.00000
+ 176 -33.18087 1.00000 -33.18087 1.00000
+ 177 -33.17576 1.00000 -33.17576 1.00000
+ 178 -33.17295 1.00000 -33.17295 1.00000
+ 179 -33.17155 1.00000 -33.17155 1.00000
+ 180 -33.06677 1.00000 -33.06677 1.00000
+ 181 -33.06550 1.00000 -33.06550 1.00000
+ 182 -33.06413 1.00000 -33.06413 1.00000
+ 183 -33.06218 1.00000 -33.06218 1.00000
+ 184 -33.05873 1.00000 -33.05873 1.00000
+ 185 -33.05502 1.00000 -33.05502 1.00000
+ 186 -33.05025 1.00000 -33.05025 1.00000
+ 187 -33.04926 1.00000 -33.04926 1.00000
+ 188 -33.00451 1.00000 -33.00451 1.00000
+ 189 -32.95625 1.00000 -32.95625 1.00000
+ 190 -32.95239 1.00000 -32.95239 1.00000
+ 191 -32.94831 1.00000 -32.94831 1.00000
+ 192 -14.44948 1.00000 -14.44948 1.00000
+ 193 -13.98985 1.00000 -13.98985 1.00000
+ 194 -13.92727 1.00000 -13.92727 1.00000
+ 195 -13.92625 1.00000 -13.92625 1.00000
+ 196 -13.92075 1.00000 -13.92075 1.00000
+ 197 -13.90721 1.00000 -13.90721 1.00000
+ 198 -13.86320 1.00000 -13.86320 1.00000
+ 199 -13.85655 1.00000 -13.85655 1.00000
+ 200 -13.79913 1.00000 -13.79913 1.00000
+ 201 -13.75407 1.00000 -13.75407 1.00000
+ 202 -13.73417 1.00000 -13.73417 1.00000
+ 203 -13.67422 1.00000 -13.67422 1.00000
+ 204 -13.66014 1.00000 -13.66014 1.00000
+ 205 -13.61567 1.00000 -13.61567 1.00000
+ 206 -13.58128 1.00000 -13.58128 1.00000
+ 207 -13.54111 1.00000 -13.54111 1.00000
+ 208 -13.50509 1.00000 -13.50509 1.00000
+ 209 -13.46554 1.00000 -13.46554 1.00000
+ 210 -13.45975 1.00000 -13.45975 1.00000
+ 211 -13.45637 1.00000 -13.45637 1.00000
+ 212 -13.45592 1.00000 -13.45592 1.00000
+ 213 -13.43223 1.00000 -13.43223 1.00000
+ 214 -13.42267 1.00000 -13.42267 1.00000
+ 215 -13.41466 1.00000 -13.41466 1.00000
+ 216 -13.40500 1.00000 -13.40500 1.00000
+ 217 -13.40210 1.00000 -13.40210 1.00000
+ 218 -13.38980 1.00000 -13.38980 1.00000
+ 219 -13.36658 1.00000 -13.36658 1.00000
+ 220 -13.36284 1.00000 -13.36284 1.00000
+ 221 -13.35391 1.00000 -13.35391 1.00000
+ 222 -13.33956 1.00000 -13.33956 1.00000
+ 223 -13.32146 1.00000 -13.32146 1.00000
+ 224 -13.30500 1.00000 -13.30500 1.00000
+ 225 -13.27148 1.00000 -13.27148 1.00000
+ 226 -13.26878 1.00000 -13.26878 1.00000
+ 227 -13.26250 1.00000 -13.26250 1.00000
+ 228 -13.25965 1.00000 -13.25965 1.00000
+ 229 -13.24416 1.00000 -13.24416 1.00000
+ 230 -13.23254 1.00000 -13.23254 1.00000
+ 231 -13.20486 1.00000 -13.20486 1.00000
+ 232 -13.16056 1.00000 -13.16056 1.00000
+ 233 -13.15198 1.00000 -13.15198 1.00000
+ 234 -13.10556 1.00000 -13.10556 1.00000
+ 235 -13.10523 1.00000 -13.10523 1.00000
+ 236 -12.65537 1.00000 -12.65537 1.00000
+ 237 -12.25444 1.00000 -12.25444 1.00000
+ 238 -12.22131 1.00000 -12.22131 1.00000
+ 239 -12.21836 1.00000 -12.21836 1.00000
+ 240 -10.82935 1.00000 -10.82935 1.00000
+ 241 0.36097 1.00000 0.36097 1.00000
+ 242 0.36269 1.00000 0.36269 1.00000
+ 243 0.36491 1.00000 0.36491 1.00000
+ 244 0.37535 1.00000 0.37535 1.00000
+ 245 0.82110 1.00000 0.82110 1.00000
+ 246 0.82183 1.00000 0.82183 1.00000
+ 247 0.85888 1.00000 0.85888 1.00000
+ 248 1.19736 1.00000 1.19736 1.00000
+ 249 1.26894 1.00000 1.26894 1.00000
+ 250 1.26936 1.00000 1.26936 1.00000
+ 251 1.34239 1.00000 1.34239 1.00000
+ 252 1.35034 1.00000 1.35034 1.00000
+ 253 1.43759 1.00000 1.43759 1.00000
+ 254 1.44999 1.00000 1.44999 1.00000
+ 255 1.45648 1.00000 1.45648 1.00000
+ 256 1.47531 1.00000 1.47531 1.00000
+ 257 1.48871 1.00000 1.48871 1.00000
+ 258 1.49899 1.00000 1.49899 1.00000
+ 259 1.52459 1.00000 1.52459 1.00000
+ 260 1.53472 1.00000 1.53472 1.00000
+ 261 1.54864 1.00000 1.54864 1.00000
+ 262 1.56656 1.00000 1.56656 1.00000
+ 263 1.56761 1.00000 1.56761 1.00000
+ 264 1.57907 1.00000 1.57907 1.00000
+ 265 1.60896 1.00000 1.60896 1.00000
+ 266 1.61797 1.00000 1.61797 1.00000
+ 267 1.64702 1.00000 1.64702 1.00000
+ 268 1.69158 1.00000 1.69158 1.00000
+ 269 1.76377 1.00000 1.76377 1.00000
+ 270 1.79425 1.00000 1.79425 1.00000
+ 271 1.81053 1.00000 1.81053 1.00000
+ 272 1.81838 1.00000 1.81838 1.00000
+ 273 1.89929 1.00000 1.89929 1.00000
+ 274 1.90619 1.00000 1.90619 1.00000
+ 275 2.07255 1.00000 2.07255 1.00000
+ 276 2.08969 1.00000 2.08969 1.00000
+ 277 2.10732 1.00000 2.10732 1.00000
+ 278 2.16079 1.00000 2.16079 1.00000
+ 279 2.20896 1.00000 2.20896 1.00000
+ 280 2.21079 1.00000 2.21079 1.00000
+ 281 2.38133 1.00000 2.38133 1.00000
+ 282 2.39650 1.00000 2.39650 1.00000
+ 283 2.40887 1.00000 2.40887 1.00000
+ 284 2.43454 1.00000 2.43454 1.00000
+ 285 2.43998 1.00000 2.43998 1.00000
+ 286 2.44295 1.00000 2.44295 1.00000
+ 287 2.57408 1.00000 2.57408 1.00000
+ 288 2.59177 1.00000 2.59177 1.00000
+ 289 2.62682 1.00000 2.62682 1.00000
+ 290 2.63372 1.00000 2.63372 1.00000
+ 291 2.65714 1.00000 2.65714 1.00000
+ 292 2.65898 1.00000 2.65898 1.00000
+ 293 2.67717 1.00000 2.67717 1.00000
+ 294 2.75920 1.00000 2.75920 1.00000
+ 295 2.84184 1.00000 2.84184 1.00000
+ 296 2.88034 1.00000 2.88034 1.00000
+ 297 2.88742 1.00000 2.88742 1.00000
+ 298 2.99978 1.00000 2.99978 1.00000
+ 299 3.06189 1.00000 3.06189 1.00000
+ 300 3.07872 1.00000 3.07872 1.00000
+ 301 3.19080 1.00000 3.19080 1.00000
+ 302 3.23303 1.00000 3.23303 1.00000
+ 303 3.24005 1.00000 3.24005 1.00000
+ 304 3.31882 1.00000 3.31882 1.00000
+ 305 3.43358 1.00000 3.43358 1.00000
+ 306 3.45632 1.00000 3.45632 1.00000
+ 307 3.53707 1.00000 3.53707 1.00000
+ 308 3.56645 1.00000 3.56645 1.00000
+ 309 3.62273 1.00000 3.62273 1.00000
+ 310 3.64229 1.00000 3.64229 1.00000
+ 311 3.98976 1.00000 3.98976 1.00000
+ 312 4.01607 1.00000 4.01607 1.00000
+ 313 4.04032 1.00000 4.04032 1.00000
+ 314 4.04207 1.00000 4.04207 1.00000
+ 315 4.06060 1.00000 4.06060 1.00000
+ 316 4.06854 1.00000 4.06854 1.00000
+ 317 4.07006 1.00000 4.07006 1.00000
+ 318 4.08975 1.00000 4.08975 1.00000
+ 319 4.10005 1.00000 4.10005 1.00000
+ 320 4.12173 1.00000 4.12173 1.00000
+ 321 4.15197 1.00000 4.15197 1.00000
+ 322 4.18678 1.00000 4.18678 1.00000
+ 323 4.19116 1.00000 4.19116 1.00000
+ 324 4.20869 1.00000 4.20869 1.00000
+ 325 4.22414 1.00000 4.22414 1.00000
+ 326 4.22477 1.00000 4.22477 1.00000
+ 327 4.24026 1.00000 4.24026 1.00000
+ 328 4.26157 1.00000 4.26157 1.00000
+ 329 4.27426 1.00000 4.27426 1.00000
+ 330 4.27538 1.00000 4.27538 1.00000
+ 331 4.29724 1.00000 4.29724 1.00000
+ 332 4.30210 1.00000 4.30210 1.00000
+ 333 4.31142 1.00000 4.31142 1.00000
+ 334 4.32822 1.00000 4.32822 1.00000
+ 335 4.32867 1.00000 4.32867 1.00000
+ 336 4.36587 1.00000 4.36587 1.00000
+ 337 4.38818 1.00000 4.38818 1.00000
+ 338 4.42207 1.00000 4.42207 1.00000
+ 339 4.43193 1.00000 4.43193 1.00000
+ 340 4.45796 1.00000 4.45796 1.00000
+ 341 4.47423 1.00000 4.47423 1.00000
+ 342 4.48159 1.00000 4.48159 1.00000
+ 343 4.50409 1.00000 4.50409 1.00000
+ 344 4.53141 1.00000 4.53141 1.00000
+ 345 4.54770 1.00000 4.54770 1.00000
+ 346 4.57253 1.00000 4.57253 1.00000
+ 347 4.57825 1.00000 4.57825 1.00000
+ 348 4.59791 1.00000 4.59791 1.00000
+ 349 4.60732 1.00000 4.60732 1.00000
+ 350 4.60761 1.00000 4.60761 1.00000
+ 351 4.65189 1.00000 4.65189 1.00000
+ 352 4.65877 1.00000 4.65877 1.00000
+ 353 4.68160 1.00000 4.68160 1.00000
+ 354 4.72309 1.00000 4.72309 1.00000
+ 355 4.73162 1.00000 4.73162 1.00000
+ 356 4.75817 1.00000 4.75817 1.00000
+ 357 4.77051 1.00000 4.77051 1.00000
+ 358 4.79458 1.00000 4.79458 1.00000
+ 359 4.82444 1.00000 4.82444 1.00000
+ 360 4.83705 1.00000 4.83705 1.00000
+ 361 4.84122 1.00000 4.84122 1.00000
+ 362 4.85057 1.00000 4.85057 1.00000
+ 363 4.85458 1.00000 4.85458 1.00000
+ 364 4.86768 1.00000 4.86768 1.00000
+ 365 4.95053 1.00000 4.95053 1.00000
+ 366 4.95588 1.00000 4.95588 1.00000
+ 367 4.96603 1.00000 4.96603 1.00000
+ 368 5.00419 1.00000 5.00419 1.00000
+ 369 5.01859 1.00000 5.01859 1.00000
+ 370 5.05329 1.00000 5.05329 1.00000
+ 371 5.12174 1.00000 5.12174 1.00000
+ 372 5.12428 1.00000 5.12428 1.00000
+ 373 5.19521 1.00000 5.19521 1.00000
+ 374 5.19537 1.00000 5.19537 1.00000
+ 375 5.26603 1.00000 5.26603 1.00000
+ 376 5.27702 1.00000 5.27702 1.00000
+ 377 5.36417 1.00000 5.36417 1.00000
+ 378 5.37045 1.00000 5.37045 1.00000
+ 379 5.51027 1.00000 5.51027 1.00000
+ 380 5.54474 1.00000 5.54474 1.00000
+ 381 5.61277 1.00000 5.61277 1.00000
+ 382 5.65595 1.00000 5.65595 1.00000
+ 383 5.65861 1.00000 5.65861 1.00000
+ 384 5.75331 1.00000 5.75331 1.00000
+ 385 7.95818 0.99540 7.95818 0.99540
+ 386 8.00529 0.99265 8.00529 0.99265
+ 387 8.02439 0.99112 8.02439 0.99112
+ 388 8.88086 0.02084 8.88086 0.02084
+ 389 11.74330 0.00000 11.74330 0.00000
+ 390 11.94973 0.00000 11.94973 0.00000
+ 391 12.52059 0.00000 12.52059 0.00000
+ 392 12.53559 0.00000 12.53559 0.00000
+ 393 12.55275 0.00000 12.55275 0.00000
+ 394 12.58274 0.00000 12.58274 0.00000
+ 395 12.63709 0.00000 12.63709 0.00000
+ 396 12.65079 0.00000 12.65079 0.00000
+ 397 12.65911 0.00000 12.65911 0.00000
+ 398 12.75013 0.00000 12.75013 0.00000
+ 399 12.79613 0.00000 12.79613 0.00000
+ 400 12.99675 0.00000 12.99675 0.00000
+ 401 13.24361 0.00000 13.24361 0.00000
+ 402 13.26808 0.00000 13.26808 0.00000
+ 403 13.28875 0.00000 13.28875 0.00000
+ 404 13.49409 0.00000 13.49409 0.00000
+ 405 13.94333 0.00000 13.94333 0.00000
+ 406 14.06456 0.00000 14.06456 0.00000
+ 407 14.09501 0.00000 14.09501 0.00000
+ 408 14.12443 0.00000 14.12443 0.00000
+ 409 14.17433 0.00000 14.17433 0.00000
+ 410 14.24594 0.00000 14.24594 0.00000
+ 411 14.41402 0.00000 14.41402 0.00000
+ 412 14.49798 0.00000 14.49798 0.00000
+ 413 14.49950 0.00000 14.49950 0.00000
+ 414 14.63165 0.00000 14.63165 0.00000
+ 415 14.69902 0.00000 14.69902 0.00000
+ 416 14.71132 0.00000 14.71132 0.00000
+ 417 14.84674 0.00000 14.84674 0.00000
+ 418 14.95312 0.00000 14.95312 0.00000
+ 419 14.95785 0.00000 14.95785 0.00000
+ 420 15.04236 0.00000 15.04236 0.00000
+ 421 15.11787 0.00000 15.11787 0.00000
+ 422 15.15980 0.00000 15.15980 0.00000
+ 423 15.18088 0.00000 15.18088 0.00000
+ 424 15.28847 0.00000 15.28847 0.00000
+ 425 15.32383 0.00000 15.32383 0.00000
+ 426 15.44825 0.00000 15.44825 0.00000
+ 427 15.48819 0.00000 15.48819 0.00000
+ 428 15.51880 0.00000 15.51880 0.00000
+ 429 15.53378 0.00000 15.53378 0.00000
+ 430 15.59530 0.00000 15.59530 0.00000
+ 431 15.64480 0.00000 15.64480 0.00000
+ 432 15.65788 0.00000 15.65788 0.00000
+ 433 15.71786 0.00000 15.71786 0.00000
+ 434 15.76308 0.00000 15.76308 0.00000
+ 435 15.79538 0.00000 15.79538 0.00000
+ 436 15.91721 0.00000 15.91721 0.00000
+ 437 15.92777 0.00000 15.92777 0.00000
+ 438 15.93505 0.00000 15.93505 0.00000
+ 439 16.30228 0.00000 16.30228 0.00000
+ 440 16.33223 0.00000 16.33223 0.00000
+ 441 16.33891 0.00000 16.33891 0.00000
+ 442 16.34866 0.00000 16.34866 0.00000
+ 443 16.49618 0.00000 16.49618 0.00000
+ 444 16.51942 0.00000 16.51942 0.00000
+ 445 16.56940 0.00000 16.56940 0.00000
+ 446 16.67816 0.00000 16.67816 0.00000
+ 447 16.72949 0.00000 16.72949 0.00000
+ 448 16.86477 0.00000 16.86477 0.00000
+ 449 16.88451 0.00000 16.88451 0.00000
+ 450 16.91839 0.00000 16.91839 0.00000
+ 451 16.92780 0.00000 16.92780 0.00000
+ 452 16.97426 0.00000 16.97426 0.00000
+ 453 17.01399 0.00000 17.01399 0.00000
+ 454 17.02062 0.00000 17.02062 0.00000
+ 455 17.09328 0.00000 17.09328 0.00000
+ 456 17.11186 0.00000 17.11186 0.00000
+ 457 17.14492 0.00000 17.14492 0.00000
+ 458 17.16523 0.00000 17.16523 0.00000
+ 459 17.19468 0.00000 17.19468 0.00000
+ 460 17.27222 0.00000 17.27222 0.00000
+ 461 17.28146 0.00000 17.28146 0.00000
+ 462 17.37117 0.00000 17.37117 0.00000
+ 463 17.37446 0.00000 17.37446 0.00000
+ 464 17.41307 0.00000 17.41307 0.00000
+ 465 17.42967 0.00000 17.42967 0.00000
+ 466 17.45711 0.00000 17.45711 0.00000
+ 467 17.49983 0.00000 17.49983 0.00000
+ 468 17.56403 0.00000 17.56403 0.00000
+ 469 17.67829 0.00000 17.67829 0.00000
+
+Fermi level: 8.49585
+
+Gap: 0.856 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01493 -0.01531 -0.08099
+ 1 Mg -0.04469 0.08731 0.06144
+ 2 Mg -0.00892 0.09957 0.02915
+ 3 Mg -0.05369 -0.03237 -0.08349
+ 4 Mg 0.01459 -0.05825 0.05676
+ 5 Mg -0.03760 -0.08384 0.04172
+ 6 Mg 0.02798 0.05295 0.06769
+ 7 Mg -0.04510 -0.05355 0.08842
+ 8 Mg -0.14417 0.01303 0.00266
+ 9 Mg -0.08252 0.12605 0.48305
+ 10 Mg -0.33948 0.17138 0.35258
+ 11 Mg 0.23152 -0.24319 0.34440
+ 12 Mg 0.04302 0.08110 -0.05263
+ 13 Mg -0.45869 -0.12255 -0.02986
+ 14 Mg 0.05471 -0.05156 0.03464
+ 15 Mg 0.16360 -0.45200 0.15835
+ 16 Mg -0.31300 -0.38053 -0.11500
+ 17 Mg 0.06406 0.05956 0.01706
+ 18 Mg 0.10923 -0.02748 0.00343
+ 19 Mg -0.03035 0.13365 -0.01362
+ 20 Mg 0.40826 0.20822 0.21252
+ 21 Mg 0.00042 -0.13171 -0.03967
+ 22 Mg -0.32700 0.34092 -0.18818
+ 23 Mg -0.04399 -0.07572 0.06470
+ 24 Mg -0.08964 0.05899 0.02010
+ 25 Mg 0.01896 0.03760 0.04512
+ 26 Mg -0.07068 -0.04937 0.01815
+ 27 Mg 0.07627 -0.06439 -0.02083
+ 28 Mg 0.15704 -0.30126 -0.37426
+ 29 Mg 0.05003 0.10339 0.00906
+ 30 Mg 0.07215 0.04934 -0.11715
+ 31 Mg 0.07326 0.03515 -0.08129
+ 32 Mg 0.14104 -0.00531 0.00173
+ 33 Mg 0.41800 0.29885 -0.06495
+ 34 Mg -0.07918 0.38289 -0.32522
+ 35 Mg -0.03700 -0.02972 -0.09208
+ 36 Mg 0.23526 -0.00553 -0.41391
+ 37 Mg 0.09054 -0.04706 -0.01570
+ 38 Mg -0.06930 -0.02960 -0.03410
+ 39 Mg 0.06186 -0.02696 -0.05507
+ 40 Mg -0.11239 0.00368 0.02135
+ 41 Mg -0.03214 0.04335 0.06980
+ 42 Mg 0.00296 0.10104 0.02205
+ 43 Mg -0.07084 -0.04072 0.11818
+ 44 Mg -0.04626 -0.07009 0.06036
+ 45 Mg 0.09485 -0.05150 -0.01191
+ 46 Mg -0.03197 -0.04543 -0.07103
+ 47 Mg -0.07578 0.04763 -0.12317
+ 48 O -0.01538 -0.09497 -0.05051
+ 49 O 0.04195 0.01333 0.04729
+ 50 O 0.05152 0.02851 0.01783
+ 51 O 0.11899 0.01786 -0.01115
+ 52 O -0.04371 -0.02792 -0.01324
+ 53 O -0.26631 -0.56294 0.28611
+ 54 O -0.05023 -0.00982 0.00837
+ 55 O -0.05371 0.13490 -0.05224
+ 56 O 0.00438 0.06109 -0.04463
+ 57 O -0.04921 0.00858 0.03615
+ 58 O 0.53212 -0.09709 -0.04008
+ 59 O -0.56406 0.02460 -0.30575
+ 60 O 0.00375 0.48865 0.16255
+ 61 O -0.03263 -0.06530 -0.01176
+ 62 O -0.00007 -0.07148 -0.02890
+ 63 O 0.51638 -0.43121 -0.14603
+ 64 O -0.22225 -0.29621 -0.49178
+ 65 O -0.04254 0.02769 -0.00822
+ 66 O 0.23145 0.64062 -0.09073
+ 67 O -0.05689 0.05142 -0.01098
+ 68 O 0.10364 0.51521 0.34331
+ 69 O -0.27420 -0.23410 0.40395
+ 70 O -0.07134 0.06841 -0.10366
+ 71 O -0.03014 -0.28336 0.61453
+ 72 O 0.04181 -0.05999 -0.05455
+ 73 O 0.02439 -0.05616 -0.04176
+ 74 O 0.03586 -0.05091 0.04437
+ 75 O 0.06897 0.05196 -0.04331
+ 76 O 0.03081 0.00439 -0.03870
+ 77 O 0.00605 0.03612 -0.03479
+ 78 O -0.01136 0.01765 0.05350
+ 79 O 0.05071 0.02604 -0.01787
+ 80 O 0.07532 0.07075 0.00858
+ 81 O 0.59376 0.03172 -0.33151
+ 82 O 0.01638 0.12146 -0.62923
+ 83 O 0.59590 -0.17814 0.26840
+ 84 O 0.02654 -0.01641 -0.05194
+ 85 O -0.00882 -0.07371 -0.02425
+ 86 O 0.02785 -0.05405 0.02212
+ 87 O 0.01066 0.00828 0.06316
+ 88 O -0.07645 0.02749 0.03711
+ 89 O -0.04862 0.04990 0.07725
+ 90 O -0.35872 0.54005 0.23459
+ 91 O -0.07944 -0.01559 0.09847
+ 92 O -0.58892 -0.16645 0.31714
+ 93 O 0.01892 -0.05519 0.02880
+ 94 O -0.05480 -0.07510 -0.00048
+ 95 O 0.01939 -0.04260 0.01865
+ 96 O -0.26146 0.02929 -0.46025
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MO OMg
+ MgO Mg Mgg Mg
+ O MO O OMO O
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296399 0.146692 7.826303 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578340 -2.177983 7.113089 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156920 5.221730 7.826186 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.448063 2.916369 7.112503 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859791 0.145409 7.829674 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716612 0.574008 6.398487 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.583570 -2.185753 7.124178 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.013708 -1.749375 5.690973 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.577879 -1.310955 4.273486 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.008004 5.232597 7.866312 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.614361 5.676186 6.420586 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.738109 2.901457 7.150226 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.864741 3.337806 5.699482 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.835789 3.783375 4.272309 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.438799 0.581336 6.405934 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.864871 0.979106 4.979914 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.728487 1.416067 3.547262 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.159120 -1.745004 5.692143 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.584925 -1.310116 4.256395 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.001512 -0.846477 2.851535 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.605132 5.671530 6.432608 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.000933 6.110286 4.982603 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.612782 6.556058 3.551257 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.295225 3.346531 5.707992 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.727392 3.775959 4.268556 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.863673 4.214755 2.839360 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.014050 1.017445 4.982555 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.433266 1.444504 3.555499 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.864571 1.854340 2.115712 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.153335 -0.871083 2.844785 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.582136 -0.438778 1.424867 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.004243 -0.002567 0.000527 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.184501 6.090149 4.977950 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.606736 6.558745 3.538344 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.006785 6.998846 2.105081 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.295945 4.225343 2.837439 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.738781 4.664861 1.393023 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.847953 5.095885 -0.001155 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.013835 1.889435 2.134540 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.438889 2.325264 0.711216 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.737550 -0.437070 1.419619 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.154599 -0.002662 0.001650 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.157154 6.965102 2.132251 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.563530 7.390240 0.731817 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.865314 4.656561 1.433725 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.308677 5.091963 0.007541 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.596258 2.315112 0.713773 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.720605 7.406977 0.686544 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.002248 4.353293 4.442673 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.307519 -0.140264 4.633641 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.304656 7.707839 3.917233 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.480836 4.943812 4.625593 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.151008 2.605332 3.910738 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.900442 -0.237394 4.671897 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.863121 0.285441 3.202458 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.869126 7.740412 3.907978 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.870574 8.142303 2.486070 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.290732 8.577289 1.075443 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.158669 5.096120 4.675218 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.922866 5.379913 3.148250 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.001320 2.163492 3.778016 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.708644 3.032883 2.468807 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.155475 3.468872 1.062063 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.800858 0.219057 3.180653 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.897868 0.674512 1.692239 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.865306 1.169766 0.354428 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.753504 8.239407 2.475564 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.863703 8.578137 1.062820 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.739255 6.475206 8.244992 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.080326 5.643536 2.886988 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.741353 5.827727 1.742333 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.011664 6.200618 0.453515 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.608581 3.030689 2.468619 ( 0.0000, 0.0000, 0.0000)
+ 73 O -0.001228 3.472727 1.032291 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.582418 1.298559 8.187105 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.309518 0.736164 1.771399 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.725210 1.160128 0.345713 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.297857 -1.007300 7.464777 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.439303 6.398865 8.192365 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.304029 6.836469 6.761143 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.737184 7.299343 5.346659 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.534699 5.815064 1.725172 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.858213 6.266849 0.250905 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.531619 4.038237 7.515489 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.573936 1.299543 8.175300 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.155669 1.725740 6.754892 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.606086 2.154313 5.346359 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.860130 -1.013737 7.486344 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.450932 -0.575600 6.055608 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.870468 6.858573 6.786257 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.494906 7.352201 5.372899 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.743350 4.060931 7.509098 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.391305 4.475426 6.100658 ( 0.0000, 0.0000, 0.0000)
+ 93 O -0.000556 1.713765 6.785512 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.607533 2.149147 5.348247 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.723695 -0.586774 6.054500 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.080502 4.547156 6.462870 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 17:58:59 101.238282 -2.10 -0.0000
+iter: 2 17:59:05 101.231137 -3.17 -2.95 -0.0000
+iter: 3 17:59:10 101.244115c -4.06 -2.97 +0.0000
+iter: 4 17:59:16 101.247996c -4.17 -3.11 +0.0000
+iter: 5 17:59:21 101.249996c -5.05 -3.26 +0.0000
+iter: 6 17:59:26 101.249747c -5.31 -3.67 +0.0000
+iter: 7 17:59:31 101.249527c -5.73 -3.89 +0.0000
+iter: 8 17:59:36 101.250049c -5.78 -4.15c +0.0000
+iter: 9 17:59:41 101.249910c -6.86 -4.37c +0.0000
+iter: 10 17:59:46 101.250004c -7.14 -4.49c +0.0000
+iter: 11 17:59:51 101.250026c -7.68c -4.93c +0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-7.159885, -0.382216, 1.871588) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1196.828723
+Potential: +1840.583404
+External: +0.000000
+XC: -553.082883
+Entropy (-ST): -0.009312
+Local: +10.582884
+SIC: +0.000000
+--------------------------
+Free energy: +101.245370
+Extrapolated: +101.250026
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.02013 1.00000 -67.02013 1.00000
+ 1 -66.95561 1.00000 -66.95561 1.00000
+ 2 -66.95228 1.00000 -66.95228 1.00000
+ 3 -66.94971 1.00000 -66.94971 1.00000
+ 4 -66.94697 1.00000 -66.94697 1.00000
+ 5 -66.94512 1.00000 -66.94512 1.00000
+ 6 -66.94193 1.00000 -66.94193 1.00000
+ 7 -66.94100 1.00000 -66.94100 1.00000
+ 8 -66.93959 1.00000 -66.93959 1.00000
+ 9 -66.93658 1.00000 -66.93658 1.00000
+ 10 -66.93551 1.00000 -66.93551 1.00000
+ 11 -66.93427 1.00000 -66.93427 1.00000
+ 12 -66.92739 1.00000 -66.92739 1.00000
+ 13 -66.92688 1.00000 -66.92688 1.00000
+ 14 -66.91878 1.00000 -66.91878 1.00000
+ 15 -66.91746 1.00000 -66.91746 1.00000
+ 16 -66.87442 1.00000 -66.87442 1.00000
+ 17 -66.87344 1.00000 -66.87344 1.00000
+ 18 -66.83715 1.00000 -66.83715 1.00000
+ 19 -66.83233 1.00000 -66.83233 1.00000
+ 20 -66.78595 1.00000 -66.78595 1.00000
+ 21 -66.78479 1.00000 -66.78479 1.00000
+ 22 -66.78199 1.00000 -66.78199 1.00000
+ 23 -66.78106 1.00000 -66.78106 1.00000
+ 24 -66.77987 1.00000 -66.77987 1.00000
+ 25 -66.77960 1.00000 -66.77960 1.00000
+ 26 -66.77597 1.00000 -66.77597 1.00000
+ 27 -66.77309 1.00000 -66.77309 1.00000
+ 28 -66.77143 1.00000 -66.77143 1.00000
+ 29 -66.77047 1.00000 -66.77047 1.00000
+ 30 -66.64137 1.00000 -66.64137 1.00000
+ 31 -66.63815 1.00000 -66.63815 1.00000
+ 32 -66.62092 1.00000 -66.62092 1.00000
+ 33 -66.61666 1.00000 -66.61666 1.00000
+ 34 -66.61411 1.00000 -66.61411 1.00000
+ 35 -66.60610 1.00000 -66.60610 1.00000
+ 36 -66.60487 1.00000 -66.60487 1.00000
+ 37 -66.60170 1.00000 -66.60170 1.00000
+ 38 -66.60123 1.00000 -66.60123 1.00000
+ 39 -66.59294 1.00000 -66.59294 1.00000
+ 40 -66.59179 1.00000 -66.59179 1.00000
+ 41 -66.58903 1.00000 -66.58903 1.00000
+ 42 -66.58812 1.00000 -66.58812 1.00000
+ 43 -66.57613 1.00000 -66.57613 1.00000
+ 44 -66.46864 1.00000 -66.46864 1.00000
+ 45 -66.46724 1.00000 -66.46724 1.00000
+ 46 -66.46571 1.00000 -66.46571 1.00000
+ 47 -66.45334 1.00000 -66.45334 1.00000
+ 48 -33.76421 1.00000 -33.76421 1.00000
+ 49 -33.75671 1.00000 -33.75671 1.00000
+ 50 -33.75188 1.00000 -33.75188 1.00000
+ 51 -33.71688 1.00000 -33.71688 1.00000
+ 52 -33.71584 1.00000 -33.71584 1.00000
+ 53 -33.71235 1.00000 -33.71235 1.00000
+ 54 -33.70815 1.00000 -33.70815 1.00000
+ 55 -33.70677 1.00000 -33.70677 1.00000
+ 56 -33.70255 1.00000 -33.70255 1.00000
+ 57 -33.70181 1.00000 -33.70181 1.00000
+ 58 -33.69738 1.00000 -33.69738 1.00000
+ 59 -33.69661 1.00000 -33.69661 1.00000
+ 60 -33.69548 1.00000 -33.69548 1.00000
+ 61 -33.69267 1.00000 -33.69267 1.00000
+ 62 -33.69019 1.00000 -33.69019 1.00000
+ 63 -33.68923 1.00000 -33.68923 1.00000
+ 64 -33.68704 1.00000 -33.68704 1.00000
+ 65 -33.68511 1.00000 -33.68511 1.00000
+ 66 -33.68405 1.00000 -33.68405 1.00000
+ 67 -33.68237 1.00000 -33.68237 1.00000
+ 68 -33.68023 1.00000 -33.68023 1.00000
+ 69 -33.67904 1.00000 -33.67904 1.00000
+ 70 -33.67656 1.00000 -33.67656 1.00000
+ 71 -33.67586 1.00000 -33.67586 1.00000
+ 72 -33.67373 1.00000 -33.67373 1.00000
+ 73 -33.67346 1.00000 -33.67346 1.00000
+ 74 -33.67290 1.00000 -33.67290 1.00000
+ 75 -33.67065 1.00000 -33.67065 1.00000
+ 76 -33.67035 1.00000 -33.67035 1.00000
+ 77 -33.66802 1.00000 -33.66802 1.00000
+ 78 -33.66771 1.00000 -33.66771 1.00000
+ 79 -33.66650 1.00000 -33.66650 1.00000
+ 80 -33.66532 1.00000 -33.66532 1.00000
+ 81 -33.66405 1.00000 -33.66405 1.00000
+ 82 -33.66285 1.00000 -33.66285 1.00000
+ 83 -33.66094 1.00000 -33.66094 1.00000
+ 84 -33.65776 1.00000 -33.65776 1.00000
+ 85 -33.65695 1.00000 -33.65695 1.00000
+ 86 -33.65674 1.00000 -33.65674 1.00000
+ 87 -33.65563 1.00000 -33.65563 1.00000
+ 88 -33.65449 1.00000 -33.65449 1.00000
+ 89 -33.65346 1.00000 -33.65346 1.00000
+ 90 -33.65058 1.00000 -33.65058 1.00000
+ 91 -33.64962 1.00000 -33.64962 1.00000
+ 92 -33.64832 1.00000 -33.64832 1.00000
+ 93 -33.64823 1.00000 -33.64823 1.00000
+ 94 -33.64275 1.00000 -33.64275 1.00000
+ 95 -33.64027 1.00000 -33.64027 1.00000
+ 96 -33.61476 1.00000 -33.61476 1.00000
+ 97 -33.61376 1.00000 -33.61376 1.00000
+ 98 -33.61155 1.00000 -33.61155 1.00000
+ 99 -33.61114 1.00000 -33.61114 1.00000
+ 100 -33.60071 1.00000 -33.60071 1.00000
+ 101 -33.59796 1.00000 -33.59796 1.00000
+ 102 -33.58214 1.00000 -33.58214 1.00000
+ 103 -33.57744 1.00000 -33.57744 1.00000
+ 104 -33.57576 1.00000 -33.57576 1.00000
+ 105 -33.56269 1.00000 -33.56269 1.00000
+ 106 -33.55914 1.00000 -33.55914 1.00000
+ 107 -33.55400 1.00000 -33.55400 1.00000
+ 108 -33.54667 1.00000 -33.54667 1.00000
+ 109 -33.54029 1.00000 -33.54029 1.00000
+ 110 -33.53587 1.00000 -33.53587 1.00000
+ 111 -33.53245 1.00000 -33.53245 1.00000
+ 112 -33.53202 1.00000 -33.53202 1.00000
+ 113 -33.53035 1.00000 -33.53035 1.00000
+ 114 -33.52791 1.00000 -33.52791 1.00000
+ 115 -33.52783 1.00000 -33.52783 1.00000
+ 116 -33.52668 1.00000 -33.52668 1.00000
+ 117 -33.52396 1.00000 -33.52396 1.00000
+ 118 -33.52119 1.00000 -33.52119 1.00000
+ 119 -33.51844 1.00000 -33.51844 1.00000
+ 120 -33.51741 1.00000 -33.51741 1.00000
+ 121 -33.51562 1.00000 -33.51562 1.00000
+ 122 -33.51467 1.00000 -33.51467 1.00000
+ 123 -33.51333 1.00000 -33.51333 1.00000
+ 124 -33.51078 1.00000 -33.51078 1.00000
+ 125 -33.50919 1.00000 -33.50919 1.00000
+ 126 -33.50736 1.00000 -33.50736 1.00000
+ 127 -33.50676 1.00000 -33.50676 1.00000
+ 128 -33.50340 1.00000 -33.50340 1.00000
+ 129 -33.50292 1.00000 -33.50292 1.00000
+ 130 -33.50176 1.00000 -33.50176 1.00000
+ 131 -33.49947 1.00000 -33.49947 1.00000
+ 132 -33.49646 1.00000 -33.49646 1.00000
+ 133 -33.49391 1.00000 -33.49391 1.00000
+ 134 -33.49004 1.00000 -33.49004 1.00000
+ 135 -33.48986 1.00000 -33.48986 1.00000
+ 136 -33.48553 1.00000 -33.48553 1.00000
+ 137 -33.48500 1.00000 -33.48500 1.00000
+ 138 -33.39958 1.00000 -33.39958 1.00000
+ 139 -33.39588 1.00000 -33.39588 1.00000
+ 140 -33.39252 1.00000 -33.39252 1.00000
+ 141 -33.38616 1.00000 -33.38616 1.00000
+ 142 -33.37863 1.00000 -33.37863 1.00000
+ 143 -33.37515 1.00000 -33.37515 1.00000
+ 144 -33.37340 1.00000 -33.37340 1.00000
+ 145 -33.36911 1.00000 -33.36911 1.00000
+ 146 -33.36798 1.00000 -33.36798 1.00000
+ 147 -33.36633 1.00000 -33.36633 1.00000
+ 148 -33.36315 1.00000 -33.36315 1.00000
+ 149 -33.36067 1.00000 -33.36067 1.00000
+ 150 -33.35662 1.00000 -33.35662 1.00000
+ 151 -33.35638 1.00000 -33.35638 1.00000
+ 152 -33.35505 1.00000 -33.35505 1.00000
+ 153 -33.35337 1.00000 -33.35337 1.00000
+ 154 -33.35240 1.00000 -33.35240 1.00000
+ 155 -33.35139 1.00000 -33.35139 1.00000
+ 156 -33.34923 1.00000 -33.34923 1.00000
+ 157 -33.34669 1.00000 -33.34669 1.00000
+ 158 -33.34312 1.00000 -33.34312 1.00000
+ 159 -33.34196 1.00000 -33.34196 1.00000
+ 160 -33.33853 1.00000 -33.33853 1.00000
+ 161 -33.33755 1.00000 -33.33755 1.00000
+ 162 -33.33556 1.00000 -33.33556 1.00000
+ 163 -33.33530 1.00000 -33.33530 1.00000
+ 164 -33.33298 1.00000 -33.33298 1.00000
+ 165 -33.33140 1.00000 -33.33140 1.00000
+ 166 -33.32966 1.00000 -33.32966 1.00000
+ 167 -33.32798 1.00000 -33.32798 1.00000
+ 168 -33.32485 1.00000 -33.32485 1.00000
+ 169 -33.32425 1.00000 -33.32425 1.00000
+ 170 -33.32201 1.00000 -33.32201 1.00000
+ 171 -33.32000 1.00000 -33.32000 1.00000
+ 172 -33.31816 1.00000 -33.31816 1.00000
+ 173 -33.30992 1.00000 -33.30992 1.00000
+ 174 -33.28744 1.00000 -33.28744 1.00000
+ 175 -33.28356 1.00000 -33.28356 1.00000
+ 176 -33.28123 1.00000 -33.28123 1.00000
+ 177 -33.27527 1.00000 -33.27527 1.00000
+ 178 -33.27267 1.00000 -33.27267 1.00000
+ 179 -33.26841 1.00000 -33.26841 1.00000
+ 180 -33.22789 1.00000 -33.22789 1.00000
+ 181 -33.22727 1.00000 -33.22727 1.00000
+ 182 -33.22637 1.00000 -33.22637 1.00000
+ 183 -33.22394 1.00000 -33.22394 1.00000
+ 184 -33.22284 1.00000 -33.22284 1.00000
+ 185 -33.21787 1.00000 -33.21787 1.00000
+ 186 -33.20948 1.00000 -33.20948 1.00000
+ 187 -33.20882 1.00000 -33.20882 1.00000
+ 188 -33.17738 1.00000 -33.17738 1.00000
+ 189 -33.12447 1.00000 -33.12447 1.00000
+ 190 -33.12264 1.00000 -33.12264 1.00000
+ 191 -33.11302 1.00000 -33.11302 1.00000
+ 192 -14.44378 1.00000 -14.44378 1.00000
+ 193 -13.98175 1.00000 -13.98175 1.00000
+ 194 -13.93174 1.00000 -13.93174 1.00000
+ 195 -13.91843 1.00000 -13.91843 1.00000
+ 196 -13.89811 1.00000 -13.89811 1.00000
+ 197 -13.89672 1.00000 -13.89672 1.00000
+ 198 -13.86008 1.00000 -13.86008 1.00000
+ 199 -13.84351 1.00000 -13.84351 1.00000
+ 200 -13.78812 1.00000 -13.78812 1.00000
+ 201 -13.75066 1.00000 -13.75066 1.00000
+ 202 -13.72857 1.00000 -13.72857 1.00000
+ 203 -13.65592 1.00000 -13.65592 1.00000
+ 204 -13.65007 1.00000 -13.65007 1.00000
+ 205 -13.60346 1.00000 -13.60346 1.00000
+ 206 -13.55997 1.00000 -13.55997 1.00000
+ 207 -13.53219 1.00000 -13.53219 1.00000
+ 208 -13.48936 1.00000 -13.48936 1.00000
+ 209 -13.46397 1.00000 -13.46397 1.00000
+ 210 -13.45570 1.00000 -13.45570 1.00000
+ 211 -13.43493 1.00000 -13.43493 1.00000
+ 212 -13.43092 1.00000 -13.43092 1.00000
+ 213 -13.41440 1.00000 -13.41440 1.00000
+ 214 -13.39903 1.00000 -13.39903 1.00000
+ 215 -13.39796 1.00000 -13.39796 1.00000
+ 216 -13.39426 1.00000 -13.39426 1.00000
+ 217 -13.39424 1.00000 -13.39424 1.00000
+ 218 -13.35630 1.00000 -13.35630 1.00000
+ 219 -13.33010 1.00000 -13.33010 1.00000
+ 220 -13.32667 1.00000 -13.32667 1.00000
+ 221 -13.32459 1.00000 -13.32459 1.00000
+ 222 -13.31731 1.00000 -13.31731 1.00000
+ 223 -13.30391 1.00000 -13.30391 1.00000
+ 224 -13.29102 1.00000 -13.29102 1.00000
+ 225 -13.26467 1.00000 -13.26467 1.00000
+ 226 -13.26137 1.00000 -13.26137 1.00000
+ 227 -13.25426 1.00000 -13.25426 1.00000
+ 228 -13.25355 1.00000 -13.25355 1.00000
+ 229 -13.23856 1.00000 -13.23856 1.00000
+ 230 -13.22988 1.00000 -13.22988 1.00000
+ 231 -13.20733 1.00000 -13.20733 1.00000
+ 232 -13.16183 1.00000 -13.16183 1.00000
+ 233 -13.15105 1.00000 -13.15105 1.00000
+ 234 -13.10355 1.00000 -13.10355 1.00000
+ 235 -13.10108 1.00000 -13.10108 1.00000
+ 236 -12.74421 1.00000 -12.74421 1.00000
+ 237 -12.32752 1.00000 -12.32752 1.00000
+ 238 -12.31268 1.00000 -12.31268 1.00000
+ 239 -12.31139 1.00000 -12.31139 1.00000
+ 240 -11.19583 1.00000 -11.19583 1.00000
+ 241 0.37113 1.00000 0.37113 1.00000
+ 242 0.37294 1.00000 0.37294 1.00000
+ 243 0.37724 1.00000 0.37724 1.00000
+ 244 0.39234 1.00000 0.39234 1.00000
+ 245 0.84389 1.00000 0.84389 1.00000
+ 246 0.84443 1.00000 0.84443 1.00000
+ 247 0.90194 1.00000 0.90194 1.00000
+ 248 1.20774 1.00000 1.20774 1.00000
+ 249 1.27479 1.00000 1.27479 1.00000
+ 250 1.27713 1.00000 1.27713 1.00000
+ 251 1.35299 1.00000 1.35299 1.00000
+ 252 1.36049 1.00000 1.36049 1.00000
+ 253 1.42771 1.00000 1.42771 1.00000
+ 254 1.44427 1.00000 1.44427 1.00000
+ 255 1.45656 1.00000 1.45656 1.00000
+ 256 1.48816 1.00000 1.48816 1.00000
+ 257 1.49394 1.00000 1.49394 1.00000
+ 258 1.51456 1.00000 1.51456 1.00000
+ 259 1.53167 1.00000 1.53167 1.00000
+ 260 1.54584 1.00000 1.54584 1.00000
+ 261 1.55713 1.00000 1.55713 1.00000
+ 262 1.57875 1.00000 1.57875 1.00000
+ 263 1.58055 1.00000 1.58055 1.00000
+ 264 1.60284 1.00000 1.60284 1.00000
+ 265 1.62012 1.00000 1.62012 1.00000
+ 266 1.63794 1.00000 1.63794 1.00000
+ 267 1.65997 1.00000 1.65997 1.00000
+ 268 1.70420 1.00000 1.70420 1.00000
+ 269 1.78350 1.00000 1.78350 1.00000
+ 270 1.80241 1.00000 1.80241 1.00000
+ 271 1.80864 1.00000 1.80864 1.00000
+ 272 1.84993 1.00000 1.84993 1.00000
+ 273 1.91186 1.00000 1.91186 1.00000
+ 274 1.91482 1.00000 1.91482 1.00000
+ 275 2.06750 1.00000 2.06750 1.00000
+ 276 2.09091 1.00000 2.09091 1.00000
+ 277 2.12172 1.00000 2.12172 1.00000
+ 278 2.15138 1.00000 2.15138 1.00000
+ 279 2.19558 1.00000 2.19558 1.00000
+ 280 2.24057 1.00000 2.24057 1.00000
+ 281 2.37505 1.00000 2.37505 1.00000
+ 282 2.40663 1.00000 2.40663 1.00000
+ 283 2.41599 1.00000 2.41599 1.00000
+ 284 2.43053 1.00000 2.43053 1.00000
+ 285 2.45590 1.00000 2.45590 1.00000
+ 286 2.45788 1.00000 2.45788 1.00000
+ 287 2.59069 1.00000 2.59069 1.00000
+ 288 2.59284 1.00000 2.59284 1.00000
+ 289 2.60723 1.00000 2.60723 1.00000
+ 290 2.63121 1.00000 2.63121 1.00000
+ 291 2.64594 1.00000 2.64594 1.00000
+ 292 2.65849 1.00000 2.65849 1.00000
+ 293 2.67888 1.00000 2.67888 1.00000
+ 294 2.78693 1.00000 2.78693 1.00000
+ 295 2.85743 1.00000 2.85743 1.00000
+ 296 2.89003 1.00000 2.89003 1.00000
+ 297 2.89747 1.00000 2.89747 1.00000
+ 298 2.99425 1.00000 2.99425 1.00000
+ 299 3.06378 1.00000 3.06378 1.00000
+ 300 3.08810 1.00000 3.08810 1.00000
+ 301 3.17203 1.00000 3.17203 1.00000
+ 302 3.24121 1.00000 3.24121 1.00000
+ 303 3.25217 1.00000 3.25217 1.00000
+ 304 3.33755 1.00000 3.33755 1.00000
+ 305 3.44747 1.00000 3.44747 1.00000
+ 306 3.46912 1.00000 3.46912 1.00000
+ 307 3.52761 1.00000 3.52761 1.00000
+ 308 3.57092 1.00000 3.57092 1.00000
+ 309 3.62416 1.00000 3.62416 1.00000
+ 310 3.64454 1.00000 3.64454 1.00000
+ 311 3.97219 1.00000 3.97219 1.00000
+ 312 4.00472 1.00000 4.00472 1.00000
+ 313 4.03785 1.00000 4.03785 1.00000
+ 314 4.04974 1.00000 4.04974 1.00000
+ 315 4.06441 1.00000 4.06441 1.00000
+ 316 4.06780 1.00000 4.06780 1.00000
+ 317 4.07225 1.00000 4.07225 1.00000
+ 318 4.09243 1.00000 4.09243 1.00000
+ 319 4.09415 1.00000 4.09415 1.00000
+ 320 4.12096 1.00000 4.12096 1.00000
+ 321 4.14588 1.00000 4.14588 1.00000
+ 322 4.16945 1.00000 4.16945 1.00000
+ 323 4.18856 1.00000 4.18856 1.00000
+ 324 4.21426 1.00000 4.21426 1.00000
+ 325 4.22654 1.00000 4.22654 1.00000
+ 326 4.22876 1.00000 4.22876 1.00000
+ 327 4.24525 1.00000 4.24525 1.00000
+ 328 4.25906 1.00000 4.25906 1.00000
+ 329 4.27878 1.00000 4.27878 1.00000
+ 330 4.28416 1.00000 4.28416 1.00000
+ 331 4.30314 1.00000 4.30314 1.00000
+ 332 4.30635 1.00000 4.30635 1.00000
+ 333 4.32696 1.00000 4.32696 1.00000
+ 334 4.33971 1.00000 4.33971 1.00000
+ 335 4.33990 1.00000 4.33990 1.00000
+ 336 4.36198 1.00000 4.36198 1.00000
+ 337 4.38832 1.00000 4.38832 1.00000
+ 338 4.43736 1.00000 4.43736 1.00000
+ 339 4.44340 1.00000 4.44340 1.00000
+ 340 4.45147 1.00000 4.45147 1.00000
+ 341 4.47190 1.00000 4.47190 1.00000
+ 342 4.49411 1.00000 4.49411 1.00000
+ 343 4.51303 1.00000 4.51303 1.00000
+ 344 4.53559 1.00000 4.53559 1.00000
+ 345 4.54775 1.00000 4.54775 1.00000
+ 346 4.58035 1.00000 4.58035 1.00000
+ 347 4.58273 1.00000 4.58273 1.00000
+ 348 4.59071 1.00000 4.59071 1.00000
+ 349 4.61307 1.00000 4.61307 1.00000
+ 350 4.62277 1.00000 4.62277 1.00000
+ 351 4.65398 1.00000 4.65398 1.00000
+ 352 4.65707 1.00000 4.65707 1.00000
+ 353 4.67003 1.00000 4.67003 1.00000
+ 354 4.71907 1.00000 4.71907 1.00000
+ 355 4.74027 1.00000 4.74027 1.00000
+ 356 4.76320 1.00000 4.76320 1.00000
+ 357 4.76638 1.00000 4.76638 1.00000
+ 358 4.78784 1.00000 4.78784 1.00000
+ 359 4.82195 1.00000 4.82195 1.00000
+ 360 4.83225 1.00000 4.83225 1.00000
+ 361 4.83886 1.00000 4.83886 1.00000
+ 362 4.85054 1.00000 4.85054 1.00000
+ 363 4.85842 1.00000 4.85842 1.00000
+ 364 4.86548 1.00000 4.86548 1.00000
+ 365 4.93755 1.00000 4.93755 1.00000
+ 366 4.94115 1.00000 4.94115 1.00000
+ 367 4.95932 1.00000 4.95932 1.00000
+ 368 4.99246 1.00000 4.99246 1.00000
+ 369 5.02210 1.00000 5.02210 1.00000
+ 370 5.05949 1.00000 5.05949 1.00000
+ 371 5.10492 1.00000 5.10492 1.00000
+ 372 5.10906 1.00000 5.10906 1.00000
+ 373 5.18534 1.00000 5.18534 1.00000
+ 374 5.19085 1.00000 5.19085 1.00000
+ 375 5.23082 1.00000 5.23082 1.00000
+ 376 5.27075 1.00000 5.27075 1.00000
+ 377 5.34673 1.00000 5.34673 1.00000
+ 378 5.35533 1.00000 5.35533 1.00000
+ 379 5.48784 1.00000 5.48784 1.00000
+ 380 5.51469 1.00000 5.51469 1.00000
+ 381 5.59093 1.00000 5.59093 1.00000
+ 382 5.59515 1.00000 5.59515 1.00000
+ 383 5.64042 1.00000 5.64042 1.00000
+ 384 5.64299 1.00000 5.64299 1.00000
+ 385 7.60559 0.99918 7.60559 0.99918
+ 386 7.61769 0.99907 7.61769 0.99907
+ 387 7.66246 0.99855 7.66246 0.99855
+ 388 8.89010 0.00320 8.89010 0.00320
+ 389 11.73211 0.00000 11.73211 0.00000
+ 390 11.96903 0.00000 11.96903 0.00000
+ 391 12.53129 0.00000 12.53129 0.00000
+ 392 12.53242 0.00000 12.53242 0.00000
+ 393 12.56517 0.00000 12.56517 0.00000
+ 394 12.57030 0.00000 12.57030 0.00000
+ 395 12.60833 0.00000 12.60833 0.00000
+ 396 12.65007 0.00000 12.65007 0.00000
+ 397 12.65472 0.00000 12.65472 0.00000
+ 398 12.79336 0.00000 12.79336 0.00000
+ 399 12.83780 0.00000 12.83780 0.00000
+ 400 12.94816 0.00000 12.94816 0.00000
+ 401 13.18160 0.00000 13.18160 0.00000
+ 402 13.28473 0.00000 13.28473 0.00000
+ 403 13.33193 0.00000 13.33193 0.00000
+ 404 13.44261 0.00000 13.44261 0.00000
+ 405 13.89976 0.00000 13.89976 0.00000
+ 406 14.04562 0.00000 14.04562 0.00000
+ 407 14.08285 0.00000 14.08285 0.00000
+ 408 14.10764 0.00000 14.10764 0.00000
+ 409 14.19757 0.00000 14.19757 0.00000
+ 410 14.25100 0.00000 14.25100 0.00000
+ 411 14.42963 0.00000 14.42963 0.00000
+ 412 14.44515 0.00000 14.44515 0.00000
+ 413 14.47872 0.00000 14.47872 0.00000
+ 414 14.63483 0.00000 14.63483 0.00000
+ 415 14.69363 0.00000 14.69363 0.00000
+ 416 14.70502 0.00000 14.70502 0.00000
+ 417 14.83555 0.00000 14.83555 0.00000
+ 418 14.92384 0.00000 14.92384 0.00000
+ 419 14.92794 0.00000 14.92794 0.00000
+ 420 15.00916 0.00000 15.00916 0.00000
+ 421 15.11452 0.00000 15.11452 0.00000
+ 422 15.14034 0.00000 15.14034 0.00000
+ 423 15.16997 0.00000 15.16997 0.00000
+ 424 15.27318 0.00000 15.27318 0.00000
+ 425 15.31863 0.00000 15.31863 0.00000
+ 426 15.37725 0.00000 15.37725 0.00000
+ 427 15.46801 0.00000 15.46801 0.00000
+ 428 15.51829 0.00000 15.51829 0.00000
+ 429 15.56163 0.00000 15.56163 0.00000
+ 430 15.61388 0.00000 15.61388 0.00000
+ 431 15.66557 0.00000 15.66557 0.00000
+ 432 15.67764 0.00000 15.67764 0.00000
+ 433 15.74807 0.00000 15.74807 0.00000
+ 434 15.81513 0.00000 15.81513 0.00000
+ 435 15.87346 0.00000 15.87346 0.00000
+ 436 15.90337 0.00000 15.90337 0.00000
+ 437 15.91758 0.00000 15.91758 0.00000
+ 438 15.96201 0.00000 15.96201 0.00000
+ 439 16.21337 0.00000 16.21337 0.00000
+ 440 16.26058 0.00000 16.26058 0.00000
+ 441 16.29743 0.00000 16.29743 0.00000
+ 442 16.32087 0.00000 16.32087 0.00000
+ 443 16.46359 0.00000 16.46359 0.00000
+ 444 16.52712 0.00000 16.52712 0.00000
+ 445 16.57172 0.00000 16.57172 0.00000
+ 446 16.70328 0.00000 16.70328 0.00000
+ 447 16.74570 0.00000 16.74570 0.00000
+ 448 16.82453 0.00000 16.82453 0.00000
+ 449 16.86615 0.00000 16.86615 0.00000
+ 450 16.90328 0.00000 16.90328 0.00000
+ 451 16.93681 0.00000 16.93681 0.00000
+ 452 16.93746 0.00000 16.93746 0.00000
+ 453 16.96852 0.00000 16.96852 0.00000
+ 454 16.98528 0.00000 16.98528 0.00000
+ 455 17.10517 0.00000 17.10517 0.00000
+ 456 17.11444 0.00000 17.11444 0.00000
+ 457 17.15588 0.00000 17.15588 0.00000
+ 458 17.15825 0.00000 17.15825 0.00000
+ 459 17.18583 0.00000 17.18583 0.00000
+ 460 17.28621 0.00000 17.28621 0.00000
+ 461 17.31315 0.00000 17.31315 0.00000
+ 462 17.33814 0.00000 17.33814 0.00000
+ 463 17.36307 0.00000 17.36307 0.00000
+ 464 17.42159 0.00000 17.42159 0.00000
+ 465 17.43720 0.00000 17.43720 0.00000
+ 466 17.46211 0.00000 17.46211 0.00000
+ 467 17.52637 0.00000 17.52637 0.00000
+ 468 17.60202 0.00000 17.60202 0.00000
+ 469 17.76446 0.00000 17.76446 0.00000
+
+Fermi level: 8.31593
+
+Gap: 1.228 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00191 -0.00804 -0.12583
+ 1 Mg -0.08340 0.18660 0.15243
+ 2 Mg -0.00997 0.26860 0.08521
+ 3 Mg 0.02625 -0.14526 -0.19279
+ 4 Mg 0.01138 -0.09654 0.08318
+ 5 Mg -0.06579 -0.06152 0.10466
+ 6 Mg -0.00688 0.12434 0.02584
+ 7 Mg 0.05121 -0.11905 0.17596
+ 8 Mg -0.28918 0.05578 -0.02193
+ 9 Mg -0.06935 0.08005 0.35762
+ 10 Mg -0.27141 0.10925 0.24301
+ 11 Mg 0.17725 -0.16626 0.26870
+ 12 Mg -0.23859 -0.25879 0.35402
+ 13 Mg -0.32914 -0.06056 -0.00267
+ 14 Mg 0.08726 -0.08391 0.04112
+ 15 Mg 0.09846 -0.32658 0.07733
+ 16 Mg -0.16330 -0.25955 -0.07008
+ 17 Mg 0.07307 0.12738 0.03896
+ 18 Mg 0.14894 -0.10275 0.12246
+ 19 Mg -0.02980 0.06192 -0.03523
+ 20 Mg 0.30741 0.14257 0.14980
+ 21 Mg -0.00704 0.38344 0.10415
+ 22 Mg -0.24861 0.25338 -0.12877
+ 23 Mg -0.14606 -0.20110 -0.01766
+ 24 Mg 0.47180 -0.13778 -0.03963
+ 25 Mg -0.29182 -0.01316 -0.53387
+ 26 Mg -0.11459 -0.06917 0.05054
+ 27 Mg 0.13821 -0.02651 -0.00723
+ 28 Mg 0.08630 -0.21753 -0.20622
+ 29 Mg 0.11982 0.22079 0.04016
+ 30 Mg 0.11409 0.12386 -0.24546
+ 31 Mg 0.18228 0.09829 -0.16632
+ 32 Mg 0.03167 0.03203 0.02322
+ 33 Mg 0.30870 0.20647 -0.07548
+ 34 Mg -0.04867 0.28733 -0.23946
+ 35 Mg -0.13933 -0.17434 -0.10014
+ 36 Mg 0.17690 0.02356 -0.28317
+ 37 Mg 0.11555 -0.21657 0.04498
+ 38 Mg -0.09884 -0.02438 -0.07164
+ 39 Mg 0.11571 -0.03003 -0.07671
+ 40 Mg -0.25395 0.02398 0.07480
+ 41 Mg -0.03502 0.10928 0.09800
+ 42 Mg 0.00613 0.27010 0.07525
+ 43 Mg -0.00816 0.02575 0.04567
+ 44 Mg 0.03278 -0.23028 0.09110
+ 45 Mg 0.10930 -0.15647 -0.15650
+ 46 Mg -0.05859 0.00010 -0.10593
+ 47 Mg -0.03200 0.07157 -0.03664
+ 48 O 0.03368 -0.04084 0.05238
+ 49 O 0.02398 -0.02260 0.02894
+ 50 O 0.04944 0.02838 0.00671
+ 51 O -0.11917 0.02162 -0.00874
+ 52 O -0.07512 -0.01436 -0.00616
+ 53 O -0.14446 -0.10681 0.12121
+ 54 O -0.06368 0.00345 0.00865
+ 55 O -0.03093 -0.08311 -0.06875
+ 56 O -0.00834 0.11151 -0.07118
+ 57 O -0.07358 -0.00274 0.05292
+ 58 O 0.43470 -0.09645 -0.04606
+ 59 O -0.05090 -0.04229 0.10241
+ 60 O 0.00284 0.44992 0.14557
+ 61 O 0.09398 -0.03800 0.14216
+ 62 O 0.01114 -0.01855 -0.02040
+ 63 O 0.20461 -0.04475 -0.07183
+ 64 O -0.02763 0.03828 -0.02751
+ 65 O -0.02046 -0.01238 -0.00050
+ 66 O 0.18171 0.11911 -0.05065
+ 67 O -0.08338 0.09950 -0.02961
+ 68 O -0.04608 0.08770 -0.05083
+ 69 O -0.22881 -0.21075 0.32009
+ 70 O 0.05755 -0.00097 0.11654
+ 71 O 0.06602 -0.03290 0.02328
+ 72 O -0.14246 0.02612 0.02166
+ 73 O 0.08409 -0.04035 0.14855
+ 74 O 0.05800 -0.07686 0.08077
+ 75 O 0.05006 0.04113 -0.03310
+ 76 O 0.03492 0.02056 -0.04937
+ 77 O 0.01457 -0.00605 -0.01956
+ 78 O -0.02237 0.01541 0.04870
+ 79 O 0.08231 0.02467 -0.03122
+ 80 O 0.04523 -0.14572 -0.02916
+ 81 O -0.04548 0.00773 -0.07904
+ 82 O 0.11866 -0.01406 0.00860
+ 83 O -0.00647 -0.04477 0.06375
+ 84 O 0.04063 0.00505 -0.06940
+ 85 O -0.01880 -0.02473 -0.00410
+ 86 O -0.15610 0.04627 -0.00772
+ 87 O 0.01415 -0.02389 0.03190
+ 88 O -0.06390 0.02361 0.02823
+ 89 O -0.00791 -0.15467 0.00022
+ 90 O -0.16638 0.05913 0.14237
+ 91 O 0.04792 0.04958 -0.10041
+ 92 O -0.05319 0.00697 -0.07738
+ 93 O 0.06265 0.08368 -0.12644
+ 94 O 0.08054 0.06524 -0.10056
+ 95 O 0.03332 -0.08459 0.03444
+ 96 O -0.26114 0.00666 -0.47261
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MO OMg
+ MgO Mg Mgg Mg
+ O MO O OMO O
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296308 0.146520 7.823997 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.579782 -2.174797 7.115489 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157128 5.225831 7.827500 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.448456 2.914532 7.109193 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.860053 0.143693 7.831239 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.717706 0.572315 6.399992 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.583864 -2.183925 7.125283 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.013806 -1.751559 5.693921 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.582803 -1.310230 4.273336 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.006672 5.234704 7.875757 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.621547 5.679240 6.426949 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.742755 2.897345 7.157361 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.866675 3.336160 5.702407 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.826830 3.781838 4.272133 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.440397 0.579842 6.406760 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.867550 0.970298 4.982061 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.733284 1.408715 3.545167 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160654 -1.742943 5.692755 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.587949 -1.311774 4.257626 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002176 -0.843894 2.851125 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.613036 5.675176 6.436961 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.001037 6.112408 4.983060 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.619516 6.562571 3.547917 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.292905 3.343448 5.708696 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.731079 3.775278 4.268358 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.866373 4.215089 2.834549 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.011968 1.016190 4.983394 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.435547 1.443390 3.555153 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.867052 1.848212 2.109621 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.155212 -0.867339 2.845350 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.584326 -0.436854 1.420773 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001398 -0.001061 -0.002273 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.186835 6.090188 4.978172 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.614819 6.564368 3.536310 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.005705 7.006316 2.098613 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.293793 4.223191 2.835122 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.743492 4.665611 1.385271 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.845369 5.093021 -0.000720 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.011969 1.888933 2.133326 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.440918 2.324706 0.709784 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733429 -0.436751 1.420669 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.153846 -0.000985 0.003511 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.157287 6.969239 2.133358 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.562459 7.389711 0.733919 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.865087 4.653226 1.435722 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.311201 5.089727 0.005598 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.595329 2.314451 0.711900 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.719195 7.408243 0.684369 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.002178 4.352077 4.442546 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.308511 -0.140313 4.634643 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.305949 7.708735 3.917574 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.481305 4.944389 4.625403 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.149483 2.604614 3.910454 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.905425 -0.245371 4.676850 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.861477 0.285284 3.202644 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.870225 7.741463 3.906491 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.870337 8.144565 2.484606 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.289162 8.577564 1.076689 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.154403 5.096269 4.674987 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.915589 5.379593 3.146209 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.001458 2.167482 3.779577 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.708918 3.031327 2.470005 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.155603 3.467549 1.061416 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.809563 0.213430 3.178046 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.900889 0.671587 1.686006 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.864421 1.170061 0.354321 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.758754 8.248404 2.473750 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.865407 8.580167 1.062168 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.739855 6.482300 8.248286 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.077974 5.642526 2.890409 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.741766 5.828736 1.742076 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.012527 6.196948 0.460716 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.607874 3.029996 2.467816 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.000074 3.471330 1.032950 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.583605 1.296855 8.188649 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.311099 0.737471 1.770400 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.726135 1.160415 0.344410 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.298135 -1.006800 7.464034 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.439754 6.399452 8.193711 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.305762 6.837322 6.760602 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.738938 7.298948 5.346611 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.540722 5.815565 1.720116 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.860131 6.268067 0.243767 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.538068 4.035510 7.519605 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.573061 1.299226 8.173700 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.155350 1.724318 6.754487 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.605010 2.153764 5.346708 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859884 -1.013904 7.487710 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.452813 -0.574852 6.056497 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.871271 6.857747 6.787624 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.501418 7.359186 5.377586 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.743975 4.061328 7.509500 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.398833 4.473655 6.103025 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.000447 1.713578 6.784759 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.607748 2.148570 5.347191 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.724460 -0.588440 6.055316 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.078065 4.548090 6.458761 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:00:00 101.177807 -3.33 +0.0000
+iter: 2 18:00:05 101.177510 -4.41 -3.38 +0.0000
+iter: 3 18:00:10 101.178272c -5.19 -3.39 +0.0000
+iter: 4 18:00:15 101.178279c -5.21 -3.56 +0.0000
+iter: 5 18:00:20 101.178514c -5.59 -3.78 +0.0000
+iter: 6 18:00:25 101.178363c -6.08 -4.30c +0.0000
+iter: 7 18:00:30 101.178439c -6.42 -4.30c +0.0000
+iter: 8 18:00:35 101.178551c -7.13 -4.74c +0.0000
+iter: 9 18:00:40 101.178536c -8.08c -4.88c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-7.354856, -1.054634, 2.187931) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1197.482914
+Potential: +1841.068775
+External: +0.000000
+XC: -552.909497
+Entropy (-ST): -0.012390
+Local: +10.508368
+SIC: +0.000000
+--------------------------
+Free energy: +101.172341
+Extrapolated: +101.178536
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.03360 1.00000 -67.03360 1.00000
+ 1 -66.96636 1.00000 -66.96636 1.00000
+ 2 -66.96045 1.00000 -66.96045 1.00000
+ 3 -66.95418 1.00000 -66.95418 1.00000
+ 4 -66.95292 1.00000 -66.95292 1.00000
+ 5 -66.95108 1.00000 -66.95108 1.00000
+ 6 -66.95035 1.00000 -66.95035 1.00000
+ 7 -66.94888 1.00000 -66.94888 1.00000
+ 8 -66.94756 1.00000 -66.94756 1.00000
+ 9 -66.94509 1.00000 -66.94509 1.00000
+ 10 -66.94481 1.00000 -66.94481 1.00000
+ 11 -66.94355 1.00000 -66.94355 1.00000
+ 12 -66.93924 1.00000 -66.93924 1.00000
+ 13 -66.93872 1.00000 -66.93872 1.00000
+ 14 -66.91808 1.00000 -66.91808 1.00000
+ 15 -66.91654 1.00000 -66.91654 1.00000
+ 16 -66.88117 1.00000 -66.88117 1.00000
+ 17 -66.88008 1.00000 -66.88008 1.00000
+ 18 -66.83510 1.00000 -66.83510 1.00000
+ 19 -66.83028 1.00000 -66.83028 1.00000
+ 20 -66.79250 1.00000 -66.79250 1.00000
+ 21 -66.78737 1.00000 -66.78737 1.00000
+ 22 -66.78425 1.00000 -66.78425 1.00000
+ 23 -66.77977 1.00000 -66.77977 1.00000
+ 24 -66.77894 1.00000 -66.77894 1.00000
+ 25 -66.77699 1.00000 -66.77699 1.00000
+ 26 -66.77613 1.00000 -66.77613 1.00000
+ 27 -66.77400 1.00000 -66.77400 1.00000
+ 28 -66.76780 1.00000 -66.76780 1.00000
+ 29 -66.76606 1.00000 -66.76606 1.00000
+ 30 -66.65055 1.00000 -66.65055 1.00000
+ 31 -66.64732 1.00000 -66.64732 1.00000
+ 32 -66.63062 1.00000 -66.63062 1.00000
+ 33 -66.61835 1.00000 -66.61835 1.00000
+ 34 -66.61569 1.00000 -66.61569 1.00000
+ 35 -66.61296 1.00000 -66.61296 1.00000
+ 36 -66.61171 1.00000 -66.61171 1.00000
+ 37 -66.60868 1.00000 -66.60868 1.00000
+ 38 -66.60803 1.00000 -66.60803 1.00000
+ 39 -66.60203 1.00000 -66.60203 1.00000
+ 40 -66.59943 1.00000 -66.59943 1.00000
+ 41 -66.59867 1.00000 -66.59867 1.00000
+ 42 -66.59540 1.00000 -66.59540 1.00000
+ 43 -66.58390 1.00000 -66.58390 1.00000
+ 44 -66.43000 1.00000 -66.43000 1.00000
+ 45 -66.42748 1.00000 -66.42748 1.00000
+ 46 -66.42549 1.00000 -66.42549 1.00000
+ 47 -66.41757 1.00000 -66.41757 1.00000
+ 48 -33.77864 1.00000 -33.77864 1.00000
+ 49 -33.76986 1.00000 -33.76986 1.00000
+ 50 -33.76394 1.00000 -33.76394 1.00000
+ 51 -33.72492 1.00000 -33.72492 1.00000
+ 52 -33.72361 1.00000 -33.72361 1.00000
+ 53 -33.72277 1.00000 -33.72277 1.00000
+ 54 -33.71609 1.00000 -33.71609 1.00000
+ 55 -33.71519 1.00000 -33.71519 1.00000
+ 56 -33.71299 1.00000 -33.71299 1.00000
+ 57 -33.71227 1.00000 -33.71227 1.00000
+ 58 -33.70654 1.00000 -33.70654 1.00000
+ 59 -33.70556 1.00000 -33.70556 1.00000
+ 60 -33.70314 1.00000 -33.70314 1.00000
+ 61 -33.70066 1.00000 -33.70066 1.00000
+ 62 -33.69873 1.00000 -33.69873 1.00000
+ 63 -33.69614 1.00000 -33.69614 1.00000
+ 64 -33.69493 1.00000 -33.69493 1.00000
+ 65 -33.69183 1.00000 -33.69183 1.00000
+ 66 -33.68922 1.00000 -33.68922 1.00000
+ 67 -33.68810 1.00000 -33.68810 1.00000
+ 68 -33.68754 1.00000 -33.68754 1.00000
+ 69 -33.68688 1.00000 -33.68688 1.00000
+ 70 -33.68414 1.00000 -33.68414 1.00000
+ 71 -33.68292 1.00000 -33.68292 1.00000
+ 72 -33.68270 1.00000 -33.68270 1.00000
+ 73 -33.68053 1.00000 -33.68053 1.00000
+ 74 -33.68041 1.00000 -33.68041 1.00000
+ 75 -33.67925 1.00000 -33.67925 1.00000
+ 76 -33.67813 1.00000 -33.67813 1.00000
+ 77 -33.67682 1.00000 -33.67682 1.00000
+ 78 -33.67495 1.00000 -33.67495 1.00000
+ 79 -33.67360 1.00000 -33.67360 1.00000
+ 80 -33.67328 1.00000 -33.67328 1.00000
+ 81 -33.67275 1.00000 -33.67275 1.00000
+ 82 -33.67217 1.00000 -33.67217 1.00000
+ 83 -33.66873 1.00000 -33.66873 1.00000
+ 84 -33.66423 1.00000 -33.66423 1.00000
+ 85 -33.66285 1.00000 -33.66285 1.00000
+ 86 -33.66112 1.00000 -33.66112 1.00000
+ 87 -33.66015 1.00000 -33.66015 1.00000
+ 88 -33.65914 1.00000 -33.65914 1.00000
+ 89 -33.65871 1.00000 -33.65871 1.00000
+ 90 -33.65656 1.00000 -33.65656 1.00000
+ 91 -33.65456 1.00000 -33.65456 1.00000
+ 92 -33.65274 1.00000 -33.65274 1.00000
+ 93 -33.65079 1.00000 -33.65079 1.00000
+ 94 -33.64871 1.00000 -33.64871 1.00000
+ 95 -33.64770 1.00000 -33.64770 1.00000
+ 96 -33.62117 1.00000 -33.62117 1.00000
+ 97 -33.62080 1.00000 -33.62080 1.00000
+ 98 -33.61829 1.00000 -33.61829 1.00000
+ 99 -33.61804 1.00000 -33.61804 1.00000
+ 100 -33.60635 1.00000 -33.60635 1.00000
+ 101 -33.60357 1.00000 -33.60357 1.00000
+ 102 -33.58172 1.00000 -33.58172 1.00000
+ 103 -33.57647 1.00000 -33.57647 1.00000
+ 104 -33.57467 1.00000 -33.57467 1.00000
+ 105 -33.56043 1.00000 -33.56043 1.00000
+ 106 -33.55705 1.00000 -33.55705 1.00000
+ 107 -33.55235 1.00000 -33.55235 1.00000
+ 108 -33.54365 1.00000 -33.54365 1.00000
+ 109 -33.54066 1.00000 -33.54066 1.00000
+ 110 -33.53838 1.00000 -33.53838 1.00000
+ 111 -33.53558 1.00000 -33.53558 1.00000
+ 112 -33.53400 1.00000 -33.53400 1.00000
+ 113 -33.53314 1.00000 -33.53314 1.00000
+ 114 -33.53104 1.00000 -33.53104 1.00000
+ 115 -33.52894 1.00000 -33.52894 1.00000
+ 116 -33.52699 1.00000 -33.52699 1.00000
+ 117 -33.52555 1.00000 -33.52555 1.00000
+ 118 -33.52391 1.00000 -33.52391 1.00000
+ 119 -33.52359 1.00000 -33.52359 1.00000
+ 120 -33.51949 1.00000 -33.51949 1.00000
+ 121 -33.51727 1.00000 -33.51727 1.00000
+ 122 -33.51306 1.00000 -33.51306 1.00000
+ 123 -33.51153 1.00000 -33.51153 1.00000
+ 124 -33.51030 1.00000 -33.51030 1.00000
+ 125 -33.50753 1.00000 -33.50753 1.00000
+ 126 -33.50635 1.00000 -33.50635 1.00000
+ 127 -33.50590 1.00000 -33.50590 1.00000
+ 128 -33.50416 1.00000 -33.50416 1.00000
+ 129 -33.50048 1.00000 -33.50048 1.00000
+ 130 -33.49837 1.00000 -33.49837 1.00000
+ 131 -33.49753 1.00000 -33.49753 1.00000
+ 132 -33.49442 1.00000 -33.49442 1.00000
+ 133 -33.49352 1.00000 -33.49352 1.00000
+ 134 -33.49042 1.00000 -33.49042 1.00000
+ 135 -33.48831 1.00000 -33.48831 1.00000
+ 136 -33.48655 1.00000 -33.48655 1.00000
+ 137 -33.48031 1.00000 -33.48031 1.00000
+ 138 -33.40865 1.00000 -33.40865 1.00000
+ 139 -33.40492 1.00000 -33.40492 1.00000
+ 140 -33.40155 1.00000 -33.40155 1.00000
+ 141 -33.39533 1.00000 -33.39533 1.00000
+ 142 -33.38810 1.00000 -33.38810 1.00000
+ 143 -33.38081 1.00000 -33.38081 1.00000
+ 144 -33.37915 1.00000 -33.37915 1.00000
+ 145 -33.37882 1.00000 -33.37882 1.00000
+ 146 -33.37314 1.00000 -33.37314 1.00000
+ 147 -33.37082 1.00000 -33.37082 1.00000
+ 148 -33.36988 1.00000 -33.36988 1.00000
+ 149 -33.36711 1.00000 -33.36711 1.00000
+ 150 -33.36374 1.00000 -33.36374 1.00000
+ 151 -33.36342 1.00000 -33.36342 1.00000
+ 152 -33.36163 1.00000 -33.36163 1.00000
+ 153 -33.35991 1.00000 -33.35991 1.00000
+ 154 -33.35931 1.00000 -33.35931 1.00000
+ 155 -33.35812 1.00000 -33.35812 1.00000
+ 156 -33.35672 1.00000 -33.35672 1.00000
+ 157 -33.35277 1.00000 -33.35277 1.00000
+ 158 -33.35078 1.00000 -33.35078 1.00000
+ 159 -33.34828 1.00000 -33.34828 1.00000
+ 160 -33.34549 1.00000 -33.34549 1.00000
+ 161 -33.34280 1.00000 -33.34280 1.00000
+ 162 -33.34181 1.00000 -33.34181 1.00000
+ 163 -33.33839 1.00000 -33.33839 1.00000
+ 164 -33.33784 1.00000 -33.33784 1.00000
+ 165 -33.33697 1.00000 -33.33697 1.00000
+ 166 -33.33524 1.00000 -33.33524 1.00000
+ 167 -33.33516 1.00000 -33.33516 1.00000
+ 168 -33.33268 1.00000 -33.33268 1.00000
+ 169 -33.33233 1.00000 -33.33233 1.00000
+ 170 -33.32601 1.00000 -33.32601 1.00000
+ 171 -33.32457 1.00000 -33.32457 1.00000
+ 172 -33.32272 1.00000 -33.32272 1.00000
+ 173 -33.31818 1.00000 -33.31818 1.00000
+ 174 -33.29320 1.00000 -33.29320 1.00000
+ 175 -33.29006 1.00000 -33.29006 1.00000
+ 176 -33.28784 1.00000 -33.28784 1.00000
+ 177 -33.28196 1.00000 -33.28196 1.00000
+ 178 -33.28033 1.00000 -33.28033 1.00000
+ 179 -33.27484 1.00000 -33.27484 1.00000
+ 180 -33.18961 1.00000 -33.18961 1.00000
+ 181 -33.18933 1.00000 -33.18933 1.00000
+ 182 -33.18803 1.00000 -33.18803 1.00000
+ 183 -33.18543 1.00000 -33.18543 1.00000
+ 184 -33.18445 1.00000 -33.18445 1.00000
+ 185 -33.17853 1.00000 -33.17853 1.00000
+ 186 -33.17375 1.00000 -33.17375 1.00000
+ 187 -33.17283 1.00000 -33.17283 1.00000
+ 188 -33.13756 1.00000 -33.13756 1.00000
+ 189 -33.08603 1.00000 -33.08603 1.00000
+ 190 -33.08282 1.00000 -33.08282 1.00000
+ 191 -33.07668 1.00000 -33.07668 1.00000
+ 192 -14.45546 1.00000 -14.45546 1.00000
+ 193 -13.99190 1.00000 -13.99190 1.00000
+ 194 -13.95852 1.00000 -13.95852 1.00000
+ 195 -13.92646 1.00000 -13.92646 1.00000
+ 196 -13.91071 1.00000 -13.91071 1.00000
+ 197 -13.90865 1.00000 -13.90865 1.00000
+ 198 -13.86777 1.00000 -13.86777 1.00000
+ 199 -13.85308 1.00000 -13.85308 1.00000
+ 200 -13.79219 1.00000 -13.79219 1.00000
+ 201 -13.76148 1.00000 -13.76148 1.00000
+ 202 -13.73907 1.00000 -13.73907 1.00000
+ 203 -13.65937 1.00000 -13.65937 1.00000
+ 204 -13.64387 1.00000 -13.64387 1.00000
+ 205 -13.60513 1.00000 -13.60513 1.00000
+ 206 -13.56692 1.00000 -13.56692 1.00000
+ 207 -13.54498 1.00000 -13.54498 1.00000
+ 208 -13.49807 1.00000 -13.49807 1.00000
+ 209 -13.47994 1.00000 -13.47994 1.00000
+ 210 -13.47084 1.00000 -13.47084 1.00000
+ 211 -13.44831 1.00000 -13.44831 1.00000
+ 212 -13.43487 1.00000 -13.43487 1.00000
+ 213 -13.42427 1.00000 -13.42427 1.00000
+ 214 -13.40839 1.00000 -13.40839 1.00000
+ 215 -13.40672 1.00000 -13.40672 1.00000
+ 216 -13.39984 1.00000 -13.39984 1.00000
+ 217 -13.39263 1.00000 -13.39263 1.00000
+ 218 -13.35775 1.00000 -13.35775 1.00000
+ 219 -13.34275 1.00000 -13.34275 1.00000
+ 220 -13.33717 1.00000 -13.33717 1.00000
+ 221 -13.32883 1.00000 -13.32883 1.00000
+ 222 -13.32267 1.00000 -13.32267 1.00000
+ 223 -13.30038 1.00000 -13.30038 1.00000
+ 224 -13.29291 1.00000 -13.29291 1.00000
+ 225 -13.27422 1.00000 -13.27422 1.00000
+ 226 -13.26025 1.00000 -13.26025 1.00000
+ 227 -13.25323 1.00000 -13.25323 1.00000
+ 228 -13.25011 1.00000 -13.25011 1.00000
+ 229 -13.24716 1.00000 -13.24716 1.00000
+ 230 -13.22748 1.00000 -13.22748 1.00000
+ 231 -13.20520 1.00000 -13.20520 1.00000
+ 232 -13.16057 1.00000 -13.16057 1.00000
+ 233 -13.14718 1.00000 -13.14718 1.00000
+ 234 -13.09984 1.00000 -13.09984 1.00000
+ 235 -13.09600 1.00000 -13.09600 1.00000
+ 236 -12.69143 1.00000 -12.69143 1.00000
+ 237 -12.27241 1.00000 -12.27241 1.00000
+ 238 -12.25946 1.00000 -12.25946 1.00000
+ 239 -12.25825 1.00000 -12.25825 1.00000
+ 240 -11.11571 1.00000 -11.11571 1.00000
+ 241 0.36394 1.00000 0.36394 1.00000
+ 242 0.36515 1.00000 0.36515 1.00000
+ 243 0.37091 1.00000 0.37091 1.00000
+ 244 0.38467 1.00000 0.38467 1.00000
+ 245 0.83455 1.00000 0.83455 1.00000
+ 246 0.83583 1.00000 0.83583 1.00000
+ 247 0.89549 1.00000 0.89549 1.00000
+ 248 1.20019 1.00000 1.20019 1.00000
+ 249 1.26958 1.00000 1.26958 1.00000
+ 250 1.27181 1.00000 1.27181 1.00000
+ 251 1.35514 1.00000 1.35514 1.00000
+ 252 1.36400 1.00000 1.36400 1.00000
+ 253 1.42480 1.00000 1.42480 1.00000
+ 254 1.43170 1.00000 1.43170 1.00000
+ 255 1.44362 1.00000 1.44362 1.00000
+ 256 1.47690 1.00000 1.47690 1.00000
+ 257 1.48691 1.00000 1.48691 1.00000
+ 258 1.50966 1.00000 1.50966 1.00000
+ 259 1.52065 1.00000 1.52065 1.00000
+ 260 1.53538 1.00000 1.53538 1.00000
+ 261 1.54125 1.00000 1.54125 1.00000
+ 262 1.57139 1.00000 1.57139 1.00000
+ 263 1.57696 1.00000 1.57696 1.00000
+ 264 1.60121 1.00000 1.60121 1.00000
+ 265 1.61891 1.00000 1.61891 1.00000
+ 266 1.63544 1.00000 1.63544 1.00000
+ 267 1.66310 1.00000 1.66310 1.00000
+ 268 1.70628 1.00000 1.70628 1.00000
+ 269 1.78781 1.00000 1.78781 1.00000
+ 270 1.80339 1.00000 1.80339 1.00000
+ 271 1.81311 1.00000 1.81311 1.00000
+ 272 1.84540 1.00000 1.84540 1.00000
+ 273 1.91924 1.00000 1.91924 1.00000
+ 274 1.92203 1.00000 1.92203 1.00000
+ 275 2.06836 1.00000 2.06836 1.00000
+ 276 2.08466 1.00000 2.08466 1.00000
+ 277 2.11865 1.00000 2.11865 1.00000
+ 278 2.15693 1.00000 2.15693 1.00000
+ 279 2.19214 1.00000 2.19214 1.00000
+ 280 2.23649 1.00000 2.23649 1.00000
+ 281 2.36542 1.00000 2.36542 1.00000
+ 282 2.40880 1.00000 2.40880 1.00000
+ 283 2.41356 1.00000 2.41356 1.00000
+ 284 2.42559 1.00000 2.42559 1.00000
+ 285 2.45762 1.00000 2.45762 1.00000
+ 286 2.46222 1.00000 2.46222 1.00000
+ 287 2.58708 1.00000 2.58708 1.00000
+ 288 2.59737 1.00000 2.59737 1.00000
+ 289 2.61598 1.00000 2.61598 1.00000
+ 290 2.63082 1.00000 2.63082 1.00000
+ 291 2.63876 1.00000 2.63876 1.00000
+ 292 2.66311 1.00000 2.66311 1.00000
+ 293 2.68361 1.00000 2.68361 1.00000
+ 294 2.79281 1.00000 2.79281 1.00000
+ 295 2.85647 1.00000 2.85647 1.00000
+ 296 2.89170 1.00000 2.89170 1.00000
+ 297 2.90503 1.00000 2.90503 1.00000
+ 298 2.99757 1.00000 2.99757 1.00000
+ 299 3.07112 1.00000 3.07112 1.00000
+ 300 3.09012 1.00000 3.09012 1.00000
+ 301 3.17957 1.00000 3.17957 1.00000
+ 302 3.23765 1.00000 3.23765 1.00000
+ 303 3.24789 1.00000 3.24789 1.00000
+ 304 3.33556 1.00000 3.33556 1.00000
+ 305 3.44719 1.00000 3.44719 1.00000
+ 306 3.47130 1.00000 3.47130 1.00000
+ 307 3.52033 1.00000 3.52033 1.00000
+ 308 3.56159 1.00000 3.56159 1.00000
+ 309 3.63185 1.00000 3.63185 1.00000
+ 310 3.65645 1.00000 3.65645 1.00000
+ 311 3.98465 1.00000 3.98465 1.00000
+ 312 4.00634 1.00000 4.00634 1.00000
+ 313 4.03564 1.00000 4.03564 1.00000
+ 314 4.04114 1.00000 4.04114 1.00000
+ 315 4.05578 1.00000 4.05578 1.00000
+ 316 4.05935 1.00000 4.05935 1.00000
+ 317 4.06962 1.00000 4.06962 1.00000
+ 318 4.08291 1.00000 4.08291 1.00000
+ 319 4.08504 1.00000 4.08504 1.00000
+ 320 4.10974 1.00000 4.10974 1.00000
+ 321 4.13866 1.00000 4.13866 1.00000
+ 322 4.16578 1.00000 4.16578 1.00000
+ 323 4.18762 1.00000 4.18762 1.00000
+ 324 4.20743 1.00000 4.20743 1.00000
+ 325 4.22096 1.00000 4.22096 1.00000
+ 326 4.22893 1.00000 4.22893 1.00000
+ 327 4.24079 1.00000 4.24079 1.00000
+ 328 4.25338 1.00000 4.25338 1.00000
+ 329 4.26573 1.00000 4.26573 1.00000
+ 330 4.28111 1.00000 4.28111 1.00000
+ 331 4.29306 1.00000 4.29306 1.00000
+ 332 4.31273 1.00000 4.31273 1.00000
+ 333 4.32180 1.00000 4.32180 1.00000
+ 334 4.33458 1.00000 4.33458 1.00000
+ 335 4.33949 1.00000 4.33949 1.00000
+ 336 4.35867 1.00000 4.35867 1.00000
+ 337 4.38722 1.00000 4.38722 1.00000
+ 338 4.43088 1.00000 4.43088 1.00000
+ 339 4.44393 1.00000 4.44393 1.00000
+ 340 4.44917 1.00000 4.44917 1.00000
+ 341 4.47305 1.00000 4.47305 1.00000
+ 342 4.49460 1.00000 4.49460 1.00000
+ 343 4.51480 1.00000 4.51480 1.00000
+ 344 4.52546 1.00000 4.52546 1.00000
+ 345 4.53822 1.00000 4.53822 1.00000
+ 346 4.56593 1.00000 4.56593 1.00000
+ 347 4.57586 1.00000 4.57586 1.00000
+ 348 4.58756 1.00000 4.58756 1.00000
+ 349 4.61254 1.00000 4.61254 1.00000
+ 350 4.61540 1.00000 4.61540 1.00000
+ 351 4.65187 1.00000 4.65187 1.00000
+ 352 4.65592 1.00000 4.65592 1.00000
+ 353 4.67050 1.00000 4.67050 1.00000
+ 354 4.71621 1.00000 4.71621 1.00000
+ 355 4.73598 1.00000 4.73598 1.00000
+ 356 4.76074 1.00000 4.76074 1.00000
+ 357 4.77158 1.00000 4.77158 1.00000
+ 358 4.78769 1.00000 4.78769 1.00000
+ 359 4.81340 1.00000 4.81340 1.00000
+ 360 4.82348 1.00000 4.82348 1.00000
+ 361 4.82714 1.00000 4.82714 1.00000
+ 362 4.84184 1.00000 4.84184 1.00000
+ 363 4.85537 1.00000 4.85537 1.00000
+ 364 4.86353 1.00000 4.86353 1.00000
+ 365 4.94051 1.00000 4.94051 1.00000
+ 366 4.94144 1.00000 4.94144 1.00000
+ 367 4.96717 1.00000 4.96717 1.00000
+ 368 4.99704 1.00000 4.99704 1.00000
+ 369 5.02462 1.00000 5.02462 1.00000
+ 370 5.05054 1.00000 5.05054 1.00000
+ 371 5.10668 1.00000 5.10668 1.00000
+ 372 5.11545 1.00000 5.11545 1.00000
+ 373 5.18275 1.00000 5.18275 1.00000
+ 374 5.18639 1.00000 5.18639 1.00000
+ 375 5.24669 1.00000 5.24669 1.00000
+ 376 5.26616 1.00000 5.26616 1.00000
+ 377 5.37162 1.00000 5.37162 1.00000
+ 378 5.37194 1.00000 5.37194 1.00000
+ 379 5.50301 1.00000 5.50301 1.00000
+ 380 5.52876 1.00000 5.52876 1.00000
+ 381 5.61824 1.00000 5.61824 1.00000
+ 382 5.63287 1.00000 5.63287 1.00000
+ 383 5.66768 1.00000 5.66768 1.00000
+ 384 5.66804 1.00000 5.66804 1.00000
+ 385 7.67273 0.99883 7.67273 0.99883
+ 386 7.68597 0.99866 7.68597 0.99866
+ 387 7.72372 0.99805 7.72372 0.99805
+ 388 8.88843 0.00446 8.88843 0.00446
+ 389 11.73094 0.00000 11.73094 0.00000
+ 390 11.96435 0.00000 11.96435 0.00000
+ 391 12.52938 0.00000 12.52938 0.00000
+ 392 12.53666 0.00000 12.53666 0.00000
+ 393 12.56246 0.00000 12.56246 0.00000
+ 394 12.56379 0.00000 12.56379 0.00000
+ 395 12.60805 0.00000 12.60805 0.00000
+ 396 12.64849 0.00000 12.64849 0.00000
+ 397 12.65073 0.00000 12.65073 0.00000
+ 398 12.79174 0.00000 12.79174 0.00000
+ 399 12.83707 0.00000 12.83707 0.00000
+ 400 12.94728 0.00000 12.94728 0.00000
+ 401 13.18779 0.00000 13.18779 0.00000
+ 402 13.27910 0.00000 13.27910 0.00000
+ 403 13.32622 0.00000 13.32622 0.00000
+ 404 13.44499 0.00000 13.44499 0.00000
+ 405 13.92022 0.00000 13.92022 0.00000
+ 406 14.04650 0.00000 14.04650 0.00000
+ 407 14.06848 0.00000 14.06848 0.00000
+ 408 14.11448 0.00000 14.11448 0.00000
+ 409 14.19513 0.00000 14.19513 0.00000
+ 410 14.24590 0.00000 14.24590 0.00000
+ 411 14.43278 0.00000 14.43278 0.00000
+ 412 14.44974 0.00000 14.44974 0.00000
+ 413 14.47230 0.00000 14.47230 0.00000
+ 414 14.62454 0.00000 14.62454 0.00000
+ 415 14.69215 0.00000 14.69215 0.00000
+ 416 14.70139 0.00000 14.70139 0.00000
+ 417 14.83230 0.00000 14.83230 0.00000
+ 418 14.92337 0.00000 14.92337 0.00000
+ 419 14.92542 0.00000 14.92542 0.00000
+ 420 15.01650 0.00000 15.01650 0.00000
+ 421 15.11376 0.00000 15.11376 0.00000
+ 422 15.13975 0.00000 15.13975 0.00000
+ 423 15.15721 0.00000 15.15721 0.00000
+ 424 15.26565 0.00000 15.26565 0.00000
+ 425 15.32256 0.00000 15.32256 0.00000
+ 426 15.36984 0.00000 15.36984 0.00000
+ 427 15.46380 0.00000 15.46380 0.00000
+ 428 15.51721 0.00000 15.51721 0.00000
+ 429 15.55963 0.00000 15.55963 0.00000
+ 430 15.61318 0.00000 15.61318 0.00000
+ 431 15.66859 0.00000 15.66859 0.00000
+ 432 15.67416 0.00000 15.67416 0.00000
+ 433 15.74821 0.00000 15.74821 0.00000
+ 434 15.81565 0.00000 15.81565 0.00000
+ 435 15.87031 0.00000 15.87031 0.00000
+ 436 15.90529 0.00000 15.90529 0.00000
+ 437 15.91532 0.00000 15.91532 0.00000
+ 438 15.96622 0.00000 15.96622 0.00000
+ 439 16.23133 0.00000 16.23133 0.00000
+ 440 16.27017 0.00000 16.27017 0.00000
+ 441 16.29590 0.00000 16.29590 0.00000
+ 442 16.32345 0.00000 16.32345 0.00000
+ 443 16.46769 0.00000 16.46769 0.00000
+ 444 16.52632 0.00000 16.52632 0.00000
+ 445 16.56557 0.00000 16.56557 0.00000
+ 446 16.70257 0.00000 16.70257 0.00000
+ 447 16.73614 0.00000 16.73614 0.00000
+ 448 16.82277 0.00000 16.82277 0.00000
+ 449 16.86352 0.00000 16.86352 0.00000
+ 450 16.90915 0.00000 16.90915 0.00000
+ 451 16.92046 0.00000 16.92046 0.00000
+ 452 16.93003 0.00000 16.93003 0.00000
+ 453 16.95538 0.00000 16.95538 0.00000
+ 454 16.98421 0.00000 16.98421 0.00000
+ 455 17.09010 0.00000 17.09010 0.00000
+ 456 17.09967 0.00000 17.09967 0.00000
+ 457 17.14510 0.00000 17.14510 0.00000
+ 458 17.15082 0.00000 17.15082 0.00000
+ 459 17.17778 0.00000 17.17778 0.00000
+ 460 17.27593 0.00000 17.27593 0.00000
+ 461 17.31219 0.00000 17.31219 0.00000
+ 462 17.33503 0.00000 17.33503 0.00000
+ 463 17.36066 0.00000 17.36066 0.00000
+ 464 17.42656 0.00000 17.42656 0.00000
+ 465 17.43039 0.00000 17.43039 0.00000
+ 466 17.44757 0.00000 17.44757 0.00000
+ 467 17.51085 0.00000 17.51085 0.00000
+ 468 17.59475 0.00000 17.59475 0.00000
+ 469 17.75539 0.00000 17.75539 0.00000
+
+Fermi level: 8.34756
+
+Gap: 1.165 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01172 0.00912 -0.09016
+ 1 Mg -0.06653 0.17567 0.12818
+ 2 Mg -0.00616 0.21746 0.07207
+ 3 Mg 0.04049 -0.11226 -0.19026
+ 4 Mg 0.00592 -0.07326 0.05848
+ 5 Mg -0.04529 -0.03538 0.07759
+ 6 Mg -0.01122 0.08124 0.00437
+ 7 Mg 0.04778 -0.13840 0.14581
+ 8 Mg -0.24936 0.04748 -0.00461
+ 9 Mg -0.00697 0.01820 0.18815
+ 10 Mg -0.18682 0.04360 0.09840
+ 11 Mg 0.10273 -0.04116 0.17214
+ 12 Mg -0.18035 -0.19314 0.26917
+ 13 Mg -0.18579 0.02050 0.02340
+ 14 Mg 0.06346 -0.06380 0.02652
+ 15 Mg 0.02773 -0.19214 -0.01008
+ 16 Mg -0.02334 -0.14906 -0.03027
+ 17 Mg 0.04634 0.09836 0.03081
+ 18 Mg 0.13005 -0.12459 0.10051
+ 19 Mg -0.01645 0.04769 -0.01566
+ 20 Mg 0.15205 0.04432 0.10084
+ 21 Mg -0.00700 0.28398 0.07405
+ 22 Mg -0.16587 0.12969 -0.04114
+ 23 Mg -0.15944 -0.16763 -0.02019
+ 24 Mg 0.35655 -0.10179 -0.02846
+ 25 Mg -0.21308 -0.00231 -0.38775
+ 26 Mg -0.08938 -0.03947 0.04993
+ 27 Mg 0.09896 -0.01050 -0.00125
+ 28 Mg 0.02124 -0.14192 -0.05350
+ 29 Mg 0.09413 0.20249 0.03945
+ 30 Mg 0.11049 0.10848 -0.20421
+ 31 Mg 0.14070 0.09321 -0.14423
+ 32 Mg 0.00126 0.01070 0.01905
+ 33 Mg 0.16356 0.10223 -0.09299
+ 34 Mg 0.01336 0.15989 -0.13999
+ 35 Mg -0.15255 -0.14596 -0.08267
+ 36 Mg 0.10654 0.06809 -0.13911
+ 37 Mg 0.11592 -0.19108 0.06926
+ 38 Mg -0.06875 -0.00047 -0.05808
+ 39 Mg 0.09505 -0.00812 -0.05196
+ 40 Mg -0.21424 0.03236 0.05204
+ 41 Mg -0.02098 0.08714 0.06739
+ 42 Mg 0.00620 0.21824 0.06414
+ 43 Mg 0.00941 0.01225 0.01529
+ 44 Mg 0.04561 -0.20272 0.10821
+ 45 Mg 0.10531 -0.12137 -0.16380
+ 46 Mg -0.03779 0.00045 -0.06866
+ 47 Mg -0.02099 0.05248 -0.02190
+ 48 O 0.01414 -0.04253 0.01697
+ 49 O 0.03645 -0.02220 0.03176
+ 50 O 0.05321 0.05501 0.00706
+ 51 O -0.10043 0.02872 -0.00531
+ 52 O -0.08133 -0.03657 -0.01164
+ 53 O -0.11365 -0.00695 0.07783
+ 54 O -0.08686 0.00574 0.00861
+ 55 O -0.03731 -0.06081 -0.07239
+ 56 O -0.03410 0.14368 -0.07678
+ 57 O -0.08420 0.01957 0.07668
+ 58 O 0.19516 -0.00430 -0.01598
+ 59 O 0.03180 -0.05062 0.17107
+ 60 O 0.00920 0.18376 0.07505
+ 61 O 0.06072 -0.07011 0.12912
+ 62 O 0.01308 -0.02724 -0.02333
+ 63 O 0.12738 0.03750 -0.05565
+ 64 O 0.00635 0.09866 0.05345
+ 65 O -0.02737 -0.01002 0.00532
+ 66 O 0.17480 0.00373 -0.04839
+ 67 O -0.08299 0.13607 -0.04945
+ 68 O -0.06859 0.00324 -0.11620
+ 69 O -0.10872 -0.05757 0.15172
+ 70 O 0.04517 0.01153 0.09808
+ 71 O 0.09583 0.01630 -0.08369
+ 72 O -0.12742 0.00571 -0.01198
+ 73 O 0.09830 -0.06449 0.10909
+ 74 O 0.06243 -0.10122 0.08203
+ 75 O 0.05571 0.04926 -0.03598
+ 76 O 0.04590 0.02852 -0.06814
+ 77 O 0.02274 -0.00126 -0.02196
+ 78 O -0.03131 0.03978 0.05636
+ 79 O 0.10159 0.05205 -0.02398
+ 80 O 0.07987 -0.12712 -0.01266
+ 81 O -0.15657 0.00545 -0.03906
+ 82 O 0.13669 -0.03294 0.11357
+ 83 O -0.12327 -0.02020 0.03771
+ 84 O 0.04367 -0.01534 -0.07994
+ 85 O -0.01972 -0.03382 -0.00544
+ 86 O -0.13855 0.00363 0.00894
+ 87 O 0.01043 -0.02621 0.04361
+ 88 O -0.07286 0.02962 0.03307
+ 89 O -0.01616 -0.14322 0.04024
+ 90 O -0.13095 -0.04895 0.12170
+ 91 O 0.03962 0.05215 -0.08204
+ 92 O 0.03802 0.03881 -0.14895
+ 93 O 0.07833 0.04070 -0.10875
+ 94 O 0.05026 0.03717 -0.10922
+ 95 O 0.04555 -0.09390 0.05429
+ 96 O -0.13542 0.02142 -0.24010
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MO OMg
+ MgO Mg Mgg OMg
+ O MO O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296591 0.146724 7.819890 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.582646 -2.167528 7.120725 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157440 5.234657 7.830414 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.447722 2.910292 7.101391 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.860401 0.140450 7.833952 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.719696 0.570037 6.403112 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.583834 -2.180544 7.126268 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.012758 -1.757198 5.700069 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.593295 -1.308440 4.273228 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.005702 5.236659 7.887938 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.632240 5.682677 6.434268 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.749076 2.893427 7.167558 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.871853 3.331122 5.710217 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.814928 3.781497 4.272742 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.443273 0.577016 6.408070 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.870214 0.958315 4.983170 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.737316 1.398993 3.542771 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.163028 -1.738813 5.694024 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.593876 -1.316593 4.261087 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003099 -0.840415 2.850507 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.623005 5.678944 6.443125 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.001297 6.119326 4.984698 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.629280 6.570962 3.544427 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.286672 3.336667 5.708842 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.741170 3.772848 4.267691 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.872881 4.215540 2.822852 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.008004 1.014276 4.985411 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439835 1.442193 3.554840 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.869426 1.839556 2.103741 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.159097 -0.858940 2.846858 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.589103 -0.432479 1.412197 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.004419 0.002631 -0.008304 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.188788 6.090320 4.978825 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.625345 6.571368 3.531998 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.005469 7.016315 2.089862 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.287893 4.217787 2.831027 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.750013 4.668313 1.375655 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.840056 5.085809 0.001589 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.008760 1.888643 2.130860 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.445006 2.324160 0.707352 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.724567 -0.435572 1.422755 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152732 0.002562 0.006679 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.157564 6.978111 2.135902 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.561845 7.389419 0.736009 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.866091 4.645295 1.440421 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.316152 5.084901 -0.000336 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593687 2.313819 0.708729 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.717446 7.410586 0.681915 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.001997 4.349877 4.442431 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.310457 -0.140904 4.636402 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.308517 7.711169 3.918079 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.479360 4.945698 4.625118 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.145968 2.602839 3.909850 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.912624 -0.252106 4.683021 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.857574 0.285316 3.203037 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.872235 7.741090 3.903267 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.869055 8.150552 2.481267 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.285499 8.578502 1.079964 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.142943 5.095548 4.674143 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.910298 5.377941 3.149222 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.001875 2.178206 3.783758 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.710436 3.027850 2.474256 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156066 3.465553 1.060205 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.820169 0.209837 3.174372 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.903250 0.671869 1.682251 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.862853 1.170116 0.354402 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.767987 8.255866 2.470862 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.869079 8.585780 1.060159 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.738486 6.488248 8.247854 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.071751 5.638734 2.899326 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.741123 5.830068 1.744141 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.016049 6.194361 0.464391 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.604139 3.029318 2.466489 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.003871 3.468205 1.035985 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.586309 1.292530 8.192155 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.314018 0.740012 1.768545 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.728241 1.161481 0.341334 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.299030 -1.006316 7.462772 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.441029 6.401200 8.196446 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.310082 6.839656 6.759551 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.742864 7.295537 5.346380 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.541419 5.816159 1.714732 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.865545 6.268211 0.240870 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.539940 4.032660 7.524201 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.571129 1.298371 8.170116 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.154556 1.722063 6.753960 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.600674 2.152981 5.347396 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859420 -1.014729 7.490179 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.456480 -0.573342 6.058205 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.872493 6.853470 6.790234 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.510467 7.363511 5.384835 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.743623 4.063023 7.507949 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.404133 4.473265 6.100839 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.003482 1.714062 6.781471 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.606933 2.148729 5.343391 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.726413 -0.592424 6.057603 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.071226 4.549235 6.446721 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:00:49 101.112570 -2.97 +0.0000
+iter: 2 18:00:54 101.111555 -4.02 -3.18 +0.0000
+iter: 3 18:00:59 101.112660c -4.81 -3.20 +0.0000
+iter: 4 18:01:04 101.112400c -4.89 -3.36 +0.0000
+iter: 5 18:01:09 101.113017c -5.10 -3.57 +0.0000
+iter: 6 18:01:14 101.112935c -5.82 -4.05c +0.0000
+iter: 7 18:01:19 101.113178c -5.88 -4.07c -0.0000
+iter: 8 18:01:24 101.113381c -6.81 -4.48c +0.0000
+iter: 9 18:01:30 101.113345c -6.82 -4.48c +0.0000
+iter: 10 18:01:35 101.113344c -7.39 -4.63c +0.0000
+iter: 11 18:01:40 101.113357c -8.32c -4.99c +0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-7.254123, -2.300665, 2.498222) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1199.369112
+Potential: +1842.485915
+External: +0.000000
+XC: -552.430489
+Entropy (-ST): -0.025020
+Local: +10.439554
+SIC: +0.000000
+--------------------------
+Free energy: +101.100847
+Extrapolated: +101.113357
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05143 1.00000 -67.05143 1.00000
+ 1 -66.98638 1.00000 -66.98638 1.00000
+ 2 -66.98095 1.00000 -66.98095 1.00000
+ 3 -66.97961 1.00000 -66.97961 1.00000
+ 4 -66.97912 1.00000 -66.97912 1.00000
+ 5 -66.97368 1.00000 -66.97368 1.00000
+ 6 -66.97328 1.00000 -66.97328 1.00000
+ 7 -66.96662 1.00000 -66.96662 1.00000
+ 8 -66.96576 1.00000 -66.96576 1.00000
+ 9 -66.96249 1.00000 -66.96249 1.00000
+ 10 -66.96021 1.00000 -66.96021 1.00000
+ 11 -66.95731 1.00000 -66.95731 1.00000
+ 12 -66.95694 1.00000 -66.95694 1.00000
+ 13 -66.94993 1.00000 -66.94993 1.00000
+ 14 -66.90682 1.00000 -66.90682 1.00000
+ 15 -66.90497 1.00000 -66.90497 1.00000
+ 16 -66.89270 1.00000 -66.89270 1.00000
+ 17 -66.89149 1.00000 -66.89149 1.00000
+ 18 -66.84927 1.00000 -66.84927 1.00000
+ 19 -66.84489 1.00000 -66.84489 1.00000
+ 20 -66.81577 1.00000 -66.81577 1.00000
+ 21 -66.81118 1.00000 -66.81118 1.00000
+ 22 -66.80328 1.00000 -66.80328 1.00000
+ 23 -66.79834 1.00000 -66.79834 1.00000
+ 24 -66.79704 1.00000 -66.79704 1.00000
+ 25 -66.79112 1.00000 -66.79112 1.00000
+ 26 -66.79032 1.00000 -66.79032 1.00000
+ 27 -66.78957 1.00000 -66.78957 1.00000
+ 28 -66.78115 1.00000 -66.78115 1.00000
+ 29 -66.77927 1.00000 -66.77927 1.00000
+ 30 -66.64975 1.00000 -66.64975 1.00000
+ 31 -66.64642 1.00000 -66.64642 1.00000
+ 32 -66.64480 1.00000 -66.64480 1.00000
+ 33 -66.64157 1.00000 -66.64157 1.00000
+ 34 -66.63324 1.00000 -66.63324 1.00000
+ 35 -66.60796 1.00000 -66.60796 1.00000
+ 36 -66.60730 1.00000 -66.60730 1.00000
+ 37 -66.60664 1.00000 -66.60664 1.00000
+ 38 -66.60508 1.00000 -66.60508 1.00000
+ 39 -66.60339 1.00000 -66.60339 1.00000
+ 40 -66.60284 1.00000 -66.60284 1.00000
+ 41 -66.59131 1.00000 -66.59131 1.00000
+ 42 -66.58746 1.00000 -66.58746 1.00000
+ 43 -66.58403 1.00000 -66.58403 1.00000
+ 44 -66.34801 1.00000 -66.34801 1.00000
+ 45 -66.34146 1.00000 -66.34146 1.00000
+ 46 -66.34010 1.00000 -66.34010 1.00000
+ 47 -66.33930 1.00000 -66.33930 1.00000
+ 48 -33.79779 1.00000 -33.79779 1.00000
+ 49 -33.78735 1.00000 -33.78735 1.00000
+ 50 -33.77997 1.00000 -33.77997 1.00000
+ 51 -33.74888 1.00000 -33.74888 1.00000
+ 52 -33.74502 1.00000 -33.74502 1.00000
+ 53 -33.74381 1.00000 -33.74381 1.00000
+ 54 -33.73782 1.00000 -33.73782 1.00000
+ 55 -33.73679 1.00000 -33.73679 1.00000
+ 56 -33.73425 1.00000 -33.73425 1.00000
+ 57 -33.73312 1.00000 -33.73312 1.00000
+ 58 -33.72840 1.00000 -33.72840 1.00000
+ 59 -33.72718 1.00000 -33.72718 1.00000
+ 60 -33.72510 1.00000 -33.72510 1.00000
+ 61 -33.72148 1.00000 -33.72148 1.00000
+ 62 -33.71960 1.00000 -33.71960 1.00000
+ 63 -33.71804 1.00000 -33.71804 1.00000
+ 64 -33.71530 1.00000 -33.71530 1.00000
+ 65 -33.71212 1.00000 -33.71212 1.00000
+ 66 -33.70795 1.00000 -33.70795 1.00000
+ 67 -33.70668 1.00000 -33.70668 1.00000
+ 68 -33.70579 1.00000 -33.70579 1.00000
+ 69 -33.70466 1.00000 -33.70466 1.00000
+ 70 -33.70400 1.00000 -33.70400 1.00000
+ 71 -33.70320 1.00000 -33.70320 1.00000
+ 72 -33.70266 1.00000 -33.70266 1.00000
+ 73 -33.69888 1.00000 -33.69888 1.00000
+ 74 -33.69766 1.00000 -33.69766 1.00000
+ 75 -33.69526 1.00000 -33.69526 1.00000
+ 76 -33.69434 1.00000 -33.69434 1.00000
+ 77 -33.69113 1.00000 -33.69113 1.00000
+ 78 -33.68995 1.00000 -33.68995 1.00000
+ 79 -33.68838 1.00000 -33.68838 1.00000
+ 80 -33.68756 1.00000 -33.68756 1.00000
+ 81 -33.68653 1.00000 -33.68653 1.00000
+ 82 -33.68509 1.00000 -33.68509 1.00000
+ 83 -33.68470 1.00000 -33.68470 1.00000
+ 84 -33.68372 1.00000 -33.68372 1.00000
+ 85 -33.68183 1.00000 -33.68183 1.00000
+ 86 -33.67940 1.00000 -33.67940 1.00000
+ 87 -33.67871 1.00000 -33.67871 1.00000
+ 88 -33.67433 1.00000 -33.67433 1.00000
+ 89 -33.67130 1.00000 -33.67130 1.00000
+ 90 -33.65211 1.00000 -33.65211 1.00000
+ 91 -33.65056 1.00000 -33.65056 1.00000
+ 92 -33.64780 1.00000 -33.64780 1.00000
+ 93 -33.64571 1.00000 -33.64571 1.00000
+ 94 -33.64120 1.00000 -33.64120 1.00000
+ 95 -33.63951 1.00000 -33.63951 1.00000
+ 96 -33.63364 1.00000 -33.63364 1.00000
+ 97 -33.63343 1.00000 -33.63343 1.00000
+ 98 -33.63043 1.00000 -33.63043 1.00000
+ 99 -33.62941 1.00000 -33.62941 1.00000
+ 100 -33.61400 1.00000 -33.61400 1.00000
+ 101 -33.61136 1.00000 -33.61136 1.00000
+ 102 -33.59671 1.00000 -33.59671 1.00000
+ 103 -33.59129 1.00000 -33.59129 1.00000
+ 104 -33.58951 1.00000 -33.58951 1.00000
+ 105 -33.57369 1.00000 -33.57369 1.00000
+ 106 -33.57075 1.00000 -33.57075 1.00000
+ 107 -33.56680 1.00000 -33.56680 1.00000
+ 108 -33.56375 1.00000 -33.56375 1.00000
+ 109 -33.56027 1.00000 -33.56027 1.00000
+ 110 -33.55901 1.00000 -33.55901 1.00000
+ 111 -33.55638 1.00000 -33.55638 1.00000
+ 112 -33.55610 1.00000 -33.55610 1.00000
+ 113 -33.55340 1.00000 -33.55340 1.00000
+ 114 -33.55045 1.00000 -33.55045 1.00000
+ 115 -33.54533 1.00000 -33.54533 1.00000
+ 116 -33.54438 1.00000 -33.54438 1.00000
+ 117 -33.54323 1.00000 -33.54323 1.00000
+ 118 -33.54164 1.00000 -33.54164 1.00000
+ 119 -33.54076 1.00000 -33.54076 1.00000
+ 120 -33.53781 1.00000 -33.53781 1.00000
+ 121 -33.53205 1.00000 -33.53205 1.00000
+ 122 -33.52987 1.00000 -33.52987 1.00000
+ 123 -33.52968 1.00000 -33.52968 1.00000
+ 124 -33.52665 1.00000 -33.52665 1.00000
+ 125 -33.52508 1.00000 -33.52508 1.00000
+ 126 -33.52273 1.00000 -33.52273 1.00000
+ 127 -33.51998 1.00000 -33.51998 1.00000
+ 128 -33.51966 1.00000 -33.51966 1.00000
+ 129 -33.51853 1.00000 -33.51853 1.00000
+ 130 -33.51211 1.00000 -33.51211 1.00000
+ 131 -33.51164 1.00000 -33.51164 1.00000
+ 132 -33.51090 1.00000 -33.51090 1.00000
+ 133 -33.50812 1.00000 -33.50812 1.00000
+ 134 -33.50693 1.00000 -33.50693 1.00000
+ 135 -33.50257 1.00000 -33.50257 1.00000
+ 136 -33.50060 1.00000 -33.50060 1.00000
+ 137 -33.49364 1.00000 -33.49364 1.00000
+ 138 -33.40347 1.00000 -33.40347 1.00000
+ 139 -33.39975 1.00000 -33.39975 1.00000
+ 140 -33.39842 1.00000 -33.39842 1.00000
+ 141 -33.39699 1.00000 -33.39699 1.00000
+ 142 -33.39668 1.00000 -33.39668 1.00000
+ 143 -33.39588 1.00000 -33.39588 1.00000
+ 144 -33.39450 1.00000 -33.39450 1.00000
+ 145 -33.39131 1.00000 -33.39131 1.00000
+ 146 -33.39004 1.00000 -33.39004 1.00000
+ 147 -33.38044 1.00000 -33.38044 1.00000
+ 148 -33.37029 1.00000 -33.37029 1.00000
+ 149 -33.36831 1.00000 -33.36831 1.00000
+ 150 -33.36577 1.00000 -33.36577 1.00000
+ 151 -33.36506 1.00000 -33.36506 1.00000
+ 152 -33.36156 1.00000 -33.36156 1.00000
+ 153 -33.36084 1.00000 -33.36084 1.00000
+ 154 -33.36019 1.00000 -33.36019 1.00000
+ 155 -33.35975 1.00000 -33.35975 1.00000
+ 156 -33.35763 1.00000 -33.35763 1.00000
+ 157 -33.35630 1.00000 -33.35630 1.00000
+ 158 -33.35495 1.00000 -33.35495 1.00000
+ 159 -33.35372 1.00000 -33.35372 1.00000
+ 160 -33.35227 1.00000 -33.35227 1.00000
+ 161 -33.35157 1.00000 -33.35157 1.00000
+ 162 -33.34819 1.00000 -33.34819 1.00000
+ 163 -33.33984 1.00000 -33.33984 1.00000
+ 164 -33.33948 1.00000 -33.33948 1.00000
+ 165 -33.33676 1.00000 -33.33676 1.00000
+ 166 -33.33623 1.00000 -33.33623 1.00000
+ 167 -33.33460 1.00000 -33.33460 1.00000
+ 168 -33.33380 1.00000 -33.33380 1.00000
+ 169 -33.32604 1.00000 -33.32604 1.00000
+ 170 -33.31973 1.00000 -33.31973 1.00000
+ 171 -33.31854 1.00000 -33.31854 1.00000
+ 172 -33.31779 1.00000 -33.31779 1.00000
+ 173 -33.31727 1.00000 -33.31727 1.00000
+ 174 -33.28840 1.00000 -33.28840 1.00000
+ 175 -33.28712 1.00000 -33.28712 1.00000
+ 176 -33.28606 1.00000 -33.28606 1.00000
+ 177 -33.27744 1.00000 -33.27744 1.00000
+ 178 -33.27435 1.00000 -33.27435 1.00000
+ 179 -33.27282 1.00000 -33.27282 1.00000
+ 180 -33.10735 1.00000 -33.10735 1.00000
+ 181 -33.10721 1.00000 -33.10721 1.00000
+ 182 -33.10385 1.00000 -33.10385 1.00000
+ 183 -33.10280 1.00000 -33.10280 1.00000
+ 184 -33.10100 1.00000 -33.10100 1.00000
+ 185 -33.09429 1.00000 -33.09429 1.00000
+ 186 -33.09391 1.00000 -33.09391 1.00000
+ 187 -33.09304 1.00000 -33.09304 1.00000
+ 188 -33.05139 1.00000 -33.05139 1.00000
+ 189 -33.00372 1.00000 -33.00372 1.00000
+ 190 -32.99775 1.00000 -32.99775 1.00000
+ 191 -32.99668 1.00000 -32.99668 1.00000
+ 192 -14.47871 1.00000 -14.47871 1.00000
+ 193 -14.01436 1.00000 -14.01436 1.00000
+ 194 -14.00345 1.00000 -14.00345 1.00000
+ 195 -13.94548 1.00000 -13.94548 1.00000
+ 196 -13.94173 1.00000 -13.94173 1.00000
+ 197 -13.92916 1.00000 -13.92916 1.00000
+ 198 -13.88288 1.00000 -13.88288 1.00000
+ 199 -13.87199 1.00000 -13.87199 1.00000
+ 200 -13.80244 1.00000 -13.80244 1.00000
+ 201 -13.78136 1.00000 -13.78136 1.00000
+ 202 -13.76104 1.00000 -13.76104 1.00000
+ 203 -13.67152 1.00000 -13.67152 1.00000
+ 204 -13.63538 1.00000 -13.63538 1.00000
+ 205 -13.61622 1.00000 -13.61622 1.00000
+ 206 -13.59057 1.00000 -13.59057 1.00000
+ 207 -13.56469 1.00000 -13.56469 1.00000
+ 208 -13.51876 1.00000 -13.51876 1.00000
+ 209 -13.50086 1.00000 -13.50086 1.00000
+ 210 -13.49775 1.00000 -13.49775 1.00000
+ 211 -13.47209 1.00000 -13.47209 1.00000
+ 212 -13.45268 1.00000 -13.45268 1.00000
+ 213 -13.44231 1.00000 -13.44231 1.00000
+ 214 -13.43441 1.00000 -13.43441 1.00000
+ 215 -13.42324 1.00000 -13.42324 1.00000
+ 216 -13.40252 1.00000 -13.40252 1.00000
+ 217 -13.39799 1.00000 -13.39799 1.00000
+ 218 -13.37395 1.00000 -13.37395 1.00000
+ 219 -13.36768 1.00000 -13.36768 1.00000
+ 220 -13.36520 1.00000 -13.36520 1.00000
+ 221 -13.34552 1.00000 -13.34552 1.00000
+ 222 -13.31572 1.00000 -13.31572 1.00000
+ 223 -13.30045 1.00000 -13.30045 1.00000
+ 224 -13.29627 1.00000 -13.29627 1.00000
+ 225 -13.28805 1.00000 -13.28805 1.00000
+ 226 -13.26756 1.00000 -13.26756 1.00000
+ 227 -13.25427 1.00000 -13.25427 1.00000
+ 228 -13.24609 1.00000 -13.24609 1.00000
+ 229 -13.24215 1.00000 -13.24215 1.00000
+ 230 -13.21749 1.00000 -13.21749 1.00000
+ 231 -13.19721 1.00000 -13.19721 1.00000
+ 232 -13.15954 1.00000 -13.15954 1.00000
+ 233 -13.14143 1.00000 -13.14143 1.00000
+ 234 -13.09738 1.00000 -13.09738 1.00000
+ 235 -13.09070 1.00000 -13.09070 1.00000
+ 236 -12.58298 1.00000 -12.58298 1.00000
+ 237 -12.16699 1.00000 -12.16699 1.00000
+ 238 -12.15592 1.00000 -12.15592 1.00000
+ 239 -12.15049 1.00000 -12.15049 1.00000
+ 240 -10.92706 1.00000 -10.92706 1.00000
+ 241 0.34851 1.00000 0.34851 1.00000
+ 242 0.34883 1.00000 0.34883 1.00000
+ 243 0.35672 1.00000 0.35672 1.00000
+ 244 0.36829 1.00000 0.36829 1.00000
+ 245 0.81372 1.00000 0.81372 1.00000
+ 246 0.81636 1.00000 0.81636 1.00000
+ 247 0.87612 1.00000 0.87612 1.00000
+ 248 1.18544 1.00000 1.18544 1.00000
+ 249 1.25707 1.00000 1.25707 1.00000
+ 250 1.25952 1.00000 1.25952 1.00000
+ 251 1.35495 1.00000 1.35495 1.00000
+ 252 1.36768 1.00000 1.36768 1.00000
+ 253 1.39436 1.00000 1.39436 1.00000
+ 254 1.41992 1.00000 1.41992 1.00000
+ 255 1.43717 1.00000 1.43717 1.00000
+ 256 1.45695 1.00000 1.45695 1.00000
+ 257 1.47022 1.00000 1.47022 1.00000
+ 258 1.49360 1.00000 1.49360 1.00000
+ 259 1.50010 1.00000 1.50010 1.00000
+ 260 1.51267 1.00000 1.51267 1.00000
+ 261 1.51529 1.00000 1.51529 1.00000
+ 262 1.55450 1.00000 1.55450 1.00000
+ 263 1.55886 1.00000 1.55886 1.00000
+ 264 1.60247 1.00000 1.60247 1.00000
+ 265 1.61423 1.00000 1.61423 1.00000
+ 266 1.62657 1.00000 1.62657 1.00000
+ 267 1.66440 1.00000 1.66440 1.00000
+ 268 1.70527 1.00000 1.70527 1.00000
+ 269 1.78972 1.00000 1.78972 1.00000
+ 270 1.80655 1.00000 1.80655 1.00000
+ 271 1.81487 1.00000 1.81487 1.00000
+ 272 1.83418 1.00000 1.83418 1.00000
+ 273 1.92343 1.00000 1.92343 1.00000
+ 274 1.93842 1.00000 1.93842 1.00000
+ 275 2.06971 1.00000 2.06971 1.00000
+ 276 2.07405 1.00000 2.07405 1.00000
+ 277 2.10942 1.00000 2.10942 1.00000
+ 278 2.16648 1.00000 2.16648 1.00000
+ 279 2.18946 1.00000 2.18946 1.00000
+ 280 2.22557 1.00000 2.22557 1.00000
+ 281 2.34995 1.00000 2.34995 1.00000
+ 282 2.39525 1.00000 2.39525 1.00000
+ 283 2.41325 1.00000 2.41325 1.00000
+ 284 2.42814 1.00000 2.42814 1.00000
+ 285 2.45605 1.00000 2.45605 1.00000
+ 286 2.46526 1.00000 2.46526 1.00000
+ 287 2.57602 1.00000 2.57602 1.00000
+ 288 2.60678 1.00000 2.60678 1.00000
+ 289 2.62655 1.00000 2.62655 1.00000
+ 290 2.63292 1.00000 2.63292 1.00000
+ 291 2.63430 1.00000 2.63430 1.00000
+ 292 2.66788 1.00000 2.66788 1.00000
+ 293 2.69777 1.00000 2.69777 1.00000
+ 294 2.80112 1.00000 2.80112 1.00000
+ 295 2.84983 1.00000 2.84983 1.00000
+ 296 2.89412 1.00000 2.89412 1.00000
+ 297 2.91408 1.00000 2.91408 1.00000
+ 298 3.00309 1.00000 3.00309 1.00000
+ 299 3.08073 1.00000 3.08073 1.00000
+ 300 3.09092 1.00000 3.09092 1.00000
+ 301 3.19473 1.00000 3.19473 1.00000
+ 302 3.22991 1.00000 3.22991 1.00000
+ 303 3.23842 1.00000 3.23842 1.00000
+ 304 3.32829 1.00000 3.32829 1.00000
+ 305 3.44355 1.00000 3.44355 1.00000
+ 306 3.47141 1.00000 3.47141 1.00000
+ 307 3.50876 1.00000 3.50876 1.00000
+ 308 3.54396 1.00000 3.54396 1.00000
+ 309 3.64420 1.00000 3.64420 1.00000
+ 310 3.67382 1.00000 3.67382 1.00000
+ 311 3.99654 1.00000 3.99654 1.00000
+ 312 3.99704 1.00000 3.99704 1.00000
+ 313 4.02169 1.00000 4.02169 1.00000
+ 314 4.03005 1.00000 4.03005 1.00000
+ 315 4.03378 1.00000 4.03378 1.00000
+ 316 4.04177 1.00000 4.04177 1.00000
+ 317 4.06346 1.00000 4.06346 1.00000
+ 318 4.07018 1.00000 4.07018 1.00000
+ 319 4.07604 1.00000 4.07604 1.00000
+ 320 4.08939 1.00000 4.08939 1.00000
+ 321 4.13149 1.00000 4.13149 1.00000
+ 322 4.16568 1.00000 4.16568 1.00000
+ 323 4.17371 1.00000 4.17371 1.00000
+ 324 4.20355 1.00000 4.20355 1.00000
+ 325 4.21197 1.00000 4.21197 1.00000
+ 326 4.22553 1.00000 4.22553 1.00000
+ 327 4.23668 1.00000 4.23668 1.00000
+ 328 4.24192 1.00000 4.24192 1.00000
+ 329 4.24456 1.00000 4.24456 1.00000
+ 330 4.27376 1.00000 4.27376 1.00000
+ 331 4.27630 1.00000 4.27630 1.00000
+ 332 4.30747 1.00000 4.30747 1.00000
+ 333 4.31697 1.00000 4.31697 1.00000
+ 334 4.32625 1.00000 4.32625 1.00000
+ 335 4.33506 1.00000 4.33506 1.00000
+ 336 4.35148 1.00000 4.35148 1.00000
+ 337 4.38308 1.00000 4.38308 1.00000
+ 338 4.41818 1.00000 4.41818 1.00000
+ 339 4.43880 1.00000 4.43880 1.00000
+ 340 4.44043 1.00000 4.44043 1.00000
+ 341 4.47892 1.00000 4.47892 1.00000
+ 342 4.49148 1.00000 4.49148 1.00000
+ 343 4.51446 1.00000 4.51446 1.00000
+ 344 4.51661 1.00000 4.51661 1.00000
+ 345 4.52603 1.00000 4.52603 1.00000
+ 346 4.54368 1.00000 4.54368 1.00000
+ 347 4.56552 1.00000 4.56552 1.00000
+ 348 4.58564 1.00000 4.58564 1.00000
+ 349 4.59952 1.00000 4.59952 1.00000
+ 350 4.60945 1.00000 4.60945 1.00000
+ 351 4.64814 1.00000 4.64814 1.00000
+ 352 4.65594 1.00000 4.65594 1.00000
+ 353 4.67146 1.00000 4.67146 1.00000
+ 354 4.71188 1.00000 4.71188 1.00000
+ 355 4.72787 1.00000 4.72787 1.00000
+ 356 4.75024 1.00000 4.75024 1.00000
+ 357 4.77214 1.00000 4.77214 1.00000
+ 358 4.78186 1.00000 4.78186 1.00000
+ 359 4.79810 1.00000 4.79810 1.00000
+ 360 4.80553 1.00000 4.80553 1.00000
+ 361 4.81965 1.00000 4.81965 1.00000
+ 362 4.82728 1.00000 4.82728 1.00000
+ 363 4.84916 1.00000 4.84916 1.00000
+ 364 4.86872 1.00000 4.86872 1.00000
+ 365 4.94418 1.00000 4.94418 1.00000
+ 366 4.95033 1.00000 4.95033 1.00000
+ 367 4.98199 1.00000 4.98199 1.00000
+ 368 5.00665 1.00000 5.00665 1.00000
+ 369 5.02883 1.00000 5.02883 1.00000
+ 370 5.03365 1.00000 5.03365 1.00000
+ 371 5.10219 1.00000 5.10219 1.00000
+ 372 5.12363 1.00000 5.12363 1.00000
+ 373 5.16914 1.00000 5.16914 1.00000
+ 374 5.18440 1.00000 5.18440 1.00000
+ 375 5.25858 1.00000 5.25858 1.00000
+ 376 5.30368 1.00000 5.30368 1.00000
+ 377 5.41337 1.00000 5.41337 1.00000
+ 378 5.42521 1.00000 5.42521 1.00000
+ 379 5.54159 1.00000 5.54159 1.00000
+ 380 5.56244 1.00000 5.56244 1.00000
+ 381 5.67210 1.00000 5.67210 1.00000
+ 382 5.71341 1.00000 5.71341 1.00000
+ 383 5.71716 1.00000 5.71716 1.00000
+ 384 5.72672 1.00000 5.72672 1.00000
+ 385 7.83971 0.99719 7.83971 0.99719
+ 386 7.85485 0.99673 7.85485 0.99673
+ 387 7.87833 0.99587 7.87833 0.99587
+ 388 8.88417 0.01021 8.88417 0.01021
+ 389 11.73012 0.00000 11.73012 0.00000
+ 390 11.95379 0.00000 11.95379 0.00000
+ 391 12.51805 0.00000 12.51805 0.00000
+ 392 12.53765 0.00000 12.53765 0.00000
+ 393 12.55532 0.00000 12.55532 0.00000
+ 394 12.56099 0.00000 12.56099 0.00000
+ 395 12.61087 0.00000 12.61087 0.00000
+ 396 12.64059 0.00000 12.64059 0.00000
+ 397 12.65121 0.00000 12.65121 0.00000
+ 398 12.78389 0.00000 12.78389 0.00000
+ 399 12.83252 0.00000 12.83252 0.00000
+ 400 12.95143 0.00000 12.95143 0.00000
+ 401 13.20090 0.00000 13.20090 0.00000
+ 402 13.27004 0.00000 13.27004 0.00000
+ 403 13.31094 0.00000 13.31094 0.00000
+ 404 13.45860 0.00000 13.45860 0.00000
+ 405 13.95251 0.00000 13.95251 0.00000
+ 406 14.04365 0.00000 14.04365 0.00000
+ 407 14.04578 0.00000 14.04578 0.00000
+ 408 14.13227 0.00000 14.13227 0.00000
+ 409 14.18605 0.00000 14.18605 0.00000
+ 410 14.23773 0.00000 14.23773 0.00000
+ 411 14.42823 0.00000 14.42823 0.00000
+ 412 14.47016 0.00000 14.47016 0.00000
+ 413 14.47647 0.00000 14.47647 0.00000
+ 414 14.60739 0.00000 14.60739 0.00000
+ 415 14.69386 0.00000 14.69386 0.00000
+ 416 14.69821 0.00000 14.69821 0.00000
+ 417 14.82812 0.00000 14.82812 0.00000
+ 418 14.92507 0.00000 14.92507 0.00000
+ 419 14.92906 0.00000 14.92906 0.00000
+ 420 15.02994 0.00000 15.02994 0.00000
+ 421 15.11441 0.00000 15.11441 0.00000
+ 422 15.13991 0.00000 15.13991 0.00000
+ 423 15.14123 0.00000 15.14123 0.00000
+ 424 15.27016 0.00000 15.27016 0.00000
+ 425 15.32394 0.00000 15.32394 0.00000
+ 426 15.36323 0.00000 15.36323 0.00000
+ 427 15.45734 0.00000 15.45734 0.00000
+ 428 15.51271 0.00000 15.51271 0.00000
+ 429 15.55184 0.00000 15.55184 0.00000
+ 430 15.61443 0.00000 15.61443 0.00000
+ 431 15.66233 0.00000 15.66233 0.00000
+ 432 15.67342 0.00000 15.67342 0.00000
+ 433 15.75303 0.00000 15.75303 0.00000
+ 434 15.80015 0.00000 15.80015 0.00000
+ 435 15.85224 0.00000 15.85224 0.00000
+ 436 15.90933 0.00000 15.90933 0.00000
+ 437 15.91006 0.00000 15.91006 0.00000
+ 438 15.96990 0.00000 15.96990 0.00000
+ 439 16.26402 0.00000 16.26402 0.00000
+ 440 16.29624 0.00000 16.29624 0.00000
+ 441 16.30559 0.00000 16.30559 0.00000
+ 442 16.34136 0.00000 16.34136 0.00000
+ 443 16.48524 0.00000 16.48524 0.00000
+ 444 16.52425 0.00000 16.52425 0.00000
+ 445 16.55456 0.00000 16.55456 0.00000
+ 446 16.70320 0.00000 16.70320 0.00000
+ 447 16.71555 0.00000 16.71555 0.00000
+ 448 16.81952 0.00000 16.81952 0.00000
+ 449 16.86853 0.00000 16.86853 0.00000
+ 450 16.88561 0.00000 16.88561 0.00000
+ 451 16.92717 0.00000 16.92717 0.00000
+ 452 16.93082 0.00000 16.93082 0.00000
+ 453 16.94269 0.00000 16.94269 0.00000
+ 454 16.98723 0.00000 16.98723 0.00000
+ 455 17.07073 0.00000 17.07073 0.00000
+ 456 17.07791 0.00000 17.07791 0.00000
+ 457 17.12970 0.00000 17.12970 0.00000
+ 458 17.14329 0.00000 17.14329 0.00000
+ 459 17.17004 0.00000 17.17004 0.00000
+ 460 17.26750 0.00000 17.26750 0.00000
+ 461 17.30431 0.00000 17.30431 0.00000
+ 462 17.33606 0.00000 17.33606 0.00000
+ 463 17.35707 0.00000 17.35707 0.00000
+ 464 17.41583 0.00000 17.41583 0.00000
+ 465 17.42022 0.00000 17.42022 0.00000
+ 466 17.43568 0.00000 17.43568 0.00000
+ 467 17.49073 0.00000 17.49073 0.00000
+ 468 17.57558 0.00000 17.57558 0.00000
+ 469 17.71886 0.00000 17.71886 0.00000
+
+Fermi level: 8.42681
+
+Gap: 1.006 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01619 0.03091 -0.00630
+ 1 Mg -0.01887 0.12347 0.05257
+ 2 Mg 0.00214 0.07024 0.02710
+ 3 Mg 0.03987 -0.02319 -0.14125
+ 4 Mg 0.00509 -0.02423 0.00029
+ 5 Mg -0.00189 -0.00026 0.01012
+ 6 Mg -0.00669 -0.01555 -0.01783
+ 7 Mg 0.00574 -0.13946 0.06451
+ 8 Mg -0.12430 0.02552 0.03774
+ 9 Mg 0.06529 -0.05688 -0.06129
+ 10 Mg -0.04748 -0.04107 -0.08996
+ 11 Mg -0.00969 0.11350 0.01664
+ 12 Mg -0.01747 -0.01248 0.03300
+ 13 Mg 0.02976 0.10830 0.04890
+ 14 Mg 0.00312 -0.02498 0.00124
+ 15 Mg -0.05848 -0.00446 -0.10927
+ 16 Mg 0.14088 0.01311 0.02867
+ 17 Mg 0.00080 0.02072 0.00937
+ 18 Mg 0.08315 -0.12613 0.02101
+ 19 Mg 0.00438 0.03204 0.01712
+ 20 Mg -0.07028 -0.07971 0.01462
+ 21 Mg -0.00413 0.00256 -0.00625
+ 22 Mg -0.03648 -0.03324 0.07661
+ 23 Mg -0.13979 -0.06834 -0.00350
+ 24 Mg 0.03550 -0.00351 0.00301
+ 25 Mg -0.01886 0.02058 -0.02856
+ 26 Mg -0.02740 0.01884 0.02855
+ 27 Mg 0.01213 0.00243 0.00327
+ 28 Mg -0.05265 -0.02043 0.13583
+ 29 Mg 0.02093 0.12957 0.03067
+ 30 Mg 0.08803 0.06204 -0.08036
+ 31 Mg 0.02510 0.07238 -0.07520
+ 32 Mg -0.04765 -0.01917 0.01084
+ 33 Mg -0.04041 -0.04007 -0.09206
+ 34 Mg 0.08645 -0.01285 0.00959
+ 35 Mg -0.13368 -0.05337 -0.04503
+ 36 Mg -0.00182 0.10087 0.06561
+ 37 Mg 0.09984 -0.09384 0.08853
+ 38 Mg -0.00292 0.03314 -0.01332
+ 39 Mg 0.03147 0.02875 -0.00391
+ 40 Mg -0.09544 0.05076 -0.00830
+ 41 Mg 0.00364 0.02126 0.00753
+ 42 Mg 0.00228 0.06908 0.02607
+ 43 Mg 0.03567 -0.00549 -0.03408
+ 44 Mg 0.04415 -0.10317 0.11881
+ 45 Mg 0.08396 -0.02927 -0.12449
+ 46 Mg 0.00851 -0.01905 0.00827
+ 47 Mg -0.00384 0.02577 0.00261
+ 48 O -0.02245 -0.05919 -0.05333
+ 49 O 0.04474 -0.01432 0.03782
+ 50 O 0.04530 0.08900 0.00965
+ 51 O -0.02915 0.03498 -0.00030
+ 52 O -0.08357 -0.06425 -0.01770
+ 53 O -0.08369 0.04939 0.04652
+ 54 O -0.11007 0.02330 0.01389
+ 55 O -0.04995 0.01463 -0.07174
+ 56 O -0.06988 0.17846 -0.07366
+ 57 O -0.09065 0.05425 0.09881
+ 58 O -0.12354 0.12876 0.02560
+ 59 O 0.03569 -0.04212 0.15216
+ 60 O 0.02407 -0.19523 -0.01436
+ 61 O -0.01349 -0.12453 0.08402
+ 62 O 0.01494 -0.02944 -0.02577
+ 63 O 0.07049 0.07917 -0.03917
+ 64 O 0.01067 0.11399 0.06582
+ 65 O -0.03613 0.00190 0.01207
+ 66 O 0.14864 -0.06999 -0.04150
+ 67 O -0.07123 0.17894 -0.07228
+ 68 O -0.06536 -0.03059 -0.12000
+ 69 O 0.04932 0.15670 -0.06988
+ 70 O 0.00065 0.04762 0.02739
+ 71 O 0.09943 0.02598 -0.09895
+ 72 O -0.07499 -0.04351 -0.07674
+ 73 O 0.11185 -0.10413 0.01519
+ 74 O 0.06222 -0.12376 0.07527
+ 75 O 0.05827 0.06630 -0.03686
+ 76 O 0.05735 0.05173 -0.08135
+ 77 O 0.02994 0.01293 -0.02376
+ 78 O -0.03436 0.07464 0.05628
+ 79 O 0.11314 0.08951 -0.01206
+ 80 O 0.13935 -0.06635 0.02001
+ 81 O -0.15048 -0.00194 -0.02810
+ 82 O 0.11606 -0.02801 0.10749
+ 83 O -0.14026 -0.01412 0.03441
+ 84 O 0.04535 -0.04199 -0.08829
+ 85 O -0.02218 -0.03625 -0.00547
+ 86 O -0.08276 -0.08738 0.04296
+ 87 O 0.00989 -0.01977 0.05492
+ 88 O -0.08006 0.04502 0.03757
+ 89 O -0.03429 -0.09536 0.11557
+ 90 O -0.09257 -0.11126 0.09334
+ 91 O 0.00505 0.04064 -0.01843
+ 92 O 0.04901 0.03243 -0.14094
+ 93 O 0.10067 -0.05592 -0.05645
+ 94 O -0.01765 -0.03253 -0.10763
+ 95 O 0.05650 -0.09981 0.07297
+ 96 O 0.04537 0.03786 0.09365
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MO OMg
+ MgO Mg Mgg OMg
+ O MO O O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296928 0.147299 7.818143 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.584081 -2.162625 7.123598 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157537 5.239166 7.831967 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.446972 2.908391 7.095988 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.860655 0.138750 7.835051 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.720503 0.568982 6.404438 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.583811 -2.179543 7.126521 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.012493 -1.761750 5.703540 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.599463 -1.307355 4.273874 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.006325 5.236690 7.892549 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.637846 5.683653 6.436230 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.751801 2.893395 7.172455 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.873966 3.329229 5.713524 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.809939 3.782996 4.273746 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.444469 0.575464 6.408644 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.870559 0.952722 4.982033 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.737091 1.394684 3.542090 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.164053 -1.736878 5.694667 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.597699 -1.320540 4.262584 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.003432 -0.838164 2.850580 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.626441 5.679437 6.446211 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.001469 6.121646 4.985102 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.634330 6.574279 3.544029 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.281957 3.332955 5.709080 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.745283 3.772018 4.267530 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.875551 4.216134 2.818165 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.005964 1.013818 4.986657 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.441702 1.441603 3.554717 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.869752 1.835242 2.103028 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.160920 -0.853502 2.847933 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.592496 -0.429767 1.407535 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.007042 0.005255 -0.011909 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.189147 6.089968 4.979229 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.629521 6.573985 3.528622 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.006724 7.020690 2.085997 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.283420 4.214973 2.828531 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.752951 4.671089 1.372247 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.836176 5.081613 0.003885 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.007411 1.889047 2.129688 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.447135 2.324408 0.706296 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.719557 -0.434271 1.423374 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152316 0.004256 0.008104 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.157713 6.982621 2.137285 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.561996 7.389028 0.736553 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.867035 4.640609 1.444335 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.319639 5.082621 -0.004550 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593204 2.313090 0.707609 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.716505 7.411972 0.680664 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.002344 4.347886 4.441386 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.312067 -0.141300 4.637835 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.310357 7.713680 3.918488 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.478692 4.946837 4.624990 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.143141 2.600992 3.909287 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.917474 -0.255477 4.686960 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.854107 0.285690 3.203441 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.873988 7.741756 3.900733 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.867378 8.155933 2.478686 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.282490 8.579834 1.082947 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.143312 5.098514 4.674577 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.907207 5.376712 3.151891 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.002460 2.176186 3.784292 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.710511 3.024211 2.477055 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.156486 3.464089 1.059236 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.826829 0.208520 3.171941 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.904648 0.672965 1.680404 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.861524 1.170281 0.354606 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.774550 8.259383 2.468834 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.871761 8.591016 1.058148 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.737227 6.491500 8.246770 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.071534 5.641670 2.899672 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.741176 5.831624 1.744900 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.018922 6.192968 0.465949 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.601802 3.028071 2.464437 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.007197 3.465089 1.037016 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.588451 1.288703 8.194825 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.316287 0.742249 1.767109 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.730086 1.162762 0.338696 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.299877 -1.005780 7.461793 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.442098 6.403189 8.198547 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.313711 6.842141 6.758930 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.746940 7.293554 5.346724 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.540993 5.816423 1.711264 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.869489 6.268172 0.239642 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.540089 4.030818 7.527284 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.569569 1.297272 8.167151 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.153864 1.720384 6.753596 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.597938 2.150920 5.348491 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859060 -1.015322 7.492223 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.459415 -0.571920 6.059583 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.873690 6.850604 6.793484 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.516419 7.364886 5.389760 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.743736 4.064256 7.507523 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.407060 4.473132 6.098656 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.006339 1.712962 6.779547 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.607253 2.147872 5.340255 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.728155 -0.595705 6.059744 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.070747 4.550674 6.446297 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:01:49 101.090903 -3.49 +0.0000
+iter: 2 18:01:54 101.090222 -4.51 -3.53 +0.0000
+iter: 3 18:01:59 101.089579c -5.39 -3.54 -0.0000
+iter: 4 18:02:05 101.088959c -5.60 -3.69 -0.0000
+iter: 5 18:02:10 101.089092c -5.81 -3.86 -0.0000
+iter: 6 18:02:15 101.088878c -6.40 -4.41c -0.0000
+iter: 7 18:02:20 101.088977c -6.63 -4.41c -0.0000
+iter: 8 18:02:25 101.089145c -7.47c -4.79c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-7.327748, -2.936322, 2.639601) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1199.608731
+Potential: +1842.647373
+External: +0.000000
+XC: -552.336003
+Entropy (-ST): -0.027588
+Local: +10.400301
+SIC: +0.000000
+--------------------------
+Free energy: +101.075351
+Extrapolated: +101.089145
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05924 1.00000 -67.05924 1.00000
+ 1 -66.98388 1.00000 -66.98388 1.00000
+ 2 -66.98218 1.00000 -66.98218 1.00000
+ 3 -66.97802 1.00000 -66.97802 1.00000
+ 4 -66.97675 1.00000 -66.97675 1.00000
+ 5 -66.97612 1.00000 -66.97612 1.00000
+ 6 -66.97202 1.00000 -66.97202 1.00000
+ 7 -66.96689 1.00000 -66.96689 1.00000
+ 8 -66.96584 1.00000 -66.96584 1.00000
+ 9 -66.96353 1.00000 -66.96353 1.00000
+ 10 -66.95891 1.00000 -66.95891 1.00000
+ 11 -66.95833 1.00000 -66.95833 1.00000
+ 12 -66.95450 1.00000 -66.95450 1.00000
+ 13 -66.95028 1.00000 -66.95028 1.00000
+ 14 -66.89389 1.00000 -66.89389 1.00000
+ 15 -66.89191 1.00000 -66.89191 1.00000
+ 16 -66.88087 1.00000 -66.88087 1.00000
+ 17 -66.87958 1.00000 -66.87958 1.00000
+ 18 -66.86058 1.00000 -66.86058 1.00000
+ 19 -66.85663 1.00000 -66.85663 1.00000
+ 20 -66.81691 1.00000 -66.81691 1.00000
+ 21 -66.81645 1.00000 -66.81645 1.00000
+ 22 -66.81243 1.00000 -66.81243 1.00000
+ 23 -66.81205 1.00000 -66.81205 1.00000
+ 24 -66.80100 1.00000 -66.80100 1.00000
+ 25 -66.80028 1.00000 -66.80028 1.00000
+ 26 -66.79610 1.00000 -66.79610 1.00000
+ 27 -66.79192 1.00000 -66.79192 1.00000
+ 28 -66.79019 1.00000 -66.79019 1.00000
+ 29 -66.78975 1.00000 -66.78975 1.00000
+ 30 -66.66521 1.00000 -66.66521 1.00000
+ 31 -66.66155 1.00000 -66.66155 1.00000
+ 32 -66.63722 1.00000 -66.63722 1.00000
+ 33 -66.63421 1.00000 -66.63421 1.00000
+ 34 -66.63358 1.00000 -66.63358 1.00000
+ 35 -66.61726 1.00000 -66.61726 1.00000
+ 36 -66.61592 1.00000 -66.61592 1.00000
+ 37 -66.60781 1.00000 -66.60781 1.00000
+ 38 -66.60761 1.00000 -66.60761 1.00000
+ 39 -66.60410 1.00000 -66.60410 1.00000
+ 40 -66.60348 1.00000 -66.60348 1.00000
+ 41 -66.58823 1.00000 -66.58823 1.00000
+ 42 -66.58751 1.00000 -66.58751 1.00000
+ 43 -66.58431 1.00000 -66.58431 1.00000
+ 44 -66.34504 1.00000 -66.34504 1.00000
+ 45 -66.33507 1.00000 -66.33507 1.00000
+ 46 -66.33352 1.00000 -66.33352 1.00000
+ 47 -66.33158 1.00000 -66.33158 1.00000
+ 48 -33.80638 1.00000 -33.80638 1.00000
+ 49 -33.79470 1.00000 -33.79470 1.00000
+ 50 -33.78685 1.00000 -33.78685 1.00000
+ 51 -33.74962 1.00000 -33.74962 1.00000
+ 52 -33.74448 1.00000 -33.74448 1.00000
+ 53 -33.74440 1.00000 -33.74440 1.00000
+ 54 -33.73807 1.00000 -33.73807 1.00000
+ 55 -33.73619 1.00000 -33.73619 1.00000
+ 56 -33.73195 1.00000 -33.73195 1.00000
+ 57 -33.73109 1.00000 -33.73109 1.00000
+ 58 -33.72674 1.00000 -33.72674 1.00000
+ 59 -33.72607 1.00000 -33.72607 1.00000
+ 60 -33.72475 1.00000 -33.72475 1.00000
+ 61 -33.72124 1.00000 -33.72124 1.00000
+ 62 -33.72055 1.00000 -33.72055 1.00000
+ 63 -33.71951 1.00000 -33.71951 1.00000
+ 64 -33.71434 1.00000 -33.71434 1.00000
+ 65 -33.71168 1.00000 -33.71168 1.00000
+ 66 -33.70823 1.00000 -33.70823 1.00000
+ 67 -33.70664 1.00000 -33.70664 1.00000
+ 68 -33.70524 1.00000 -33.70524 1.00000
+ 69 -33.70442 1.00000 -33.70442 1.00000
+ 70 -33.70426 1.00000 -33.70426 1.00000
+ 71 -33.70335 1.00000 -33.70335 1.00000
+ 72 -33.70149 1.00000 -33.70149 1.00000
+ 73 -33.69948 1.00000 -33.69948 1.00000
+ 74 -33.69673 1.00000 -33.69673 1.00000
+ 75 -33.69549 1.00000 -33.69549 1.00000
+ 76 -33.69447 1.00000 -33.69447 1.00000
+ 77 -33.69112 1.00000 -33.69112 1.00000
+ 78 -33.68965 1.00000 -33.68965 1.00000
+ 79 -33.68899 1.00000 -33.68899 1.00000
+ 80 -33.68829 1.00000 -33.68829 1.00000
+ 81 -33.68520 1.00000 -33.68520 1.00000
+ 82 -33.68498 1.00000 -33.68498 1.00000
+ 83 -33.68327 1.00000 -33.68327 1.00000
+ 84 -33.68301 1.00000 -33.68301 1.00000
+ 85 -33.68165 1.00000 -33.68165 1.00000
+ 86 -33.67820 1.00000 -33.67820 1.00000
+ 87 -33.67741 1.00000 -33.67741 1.00000
+ 88 -33.67424 1.00000 -33.67424 1.00000
+ 89 -33.67199 1.00000 -33.67199 1.00000
+ 90 -33.64030 1.00000 -33.64030 1.00000
+ 91 -33.63857 1.00000 -33.63857 1.00000
+ 92 -33.63595 1.00000 -33.63595 1.00000
+ 93 -33.63365 1.00000 -33.63365 1.00000
+ 94 -33.62924 1.00000 -33.62924 1.00000
+ 95 -33.62733 1.00000 -33.62733 1.00000
+ 96 -33.62555 1.00000 -33.62555 1.00000
+ 97 -33.62338 1.00000 -33.62338 1.00000
+ 98 -33.62079 1.00000 -33.62079 1.00000
+ 99 -33.61906 1.00000 -33.61906 1.00000
+ 100 -33.60827 1.00000 -33.60827 1.00000
+ 101 -33.60379 1.00000 -33.60379 1.00000
+ 102 -33.60123 1.00000 -33.60123 1.00000
+ 103 -33.59911 1.00000 -33.59911 1.00000
+ 104 -33.59722 1.00000 -33.59722 1.00000
+ 105 -33.58361 1.00000 -33.58361 1.00000
+ 106 -33.58026 1.00000 -33.58026 1.00000
+ 107 -33.57581 1.00000 -33.57581 1.00000
+ 108 -33.57249 1.00000 -33.57249 1.00000
+ 109 -33.56907 1.00000 -33.56907 1.00000
+ 110 -33.56524 1.00000 -33.56524 1.00000
+ 111 -33.56357 1.00000 -33.56357 1.00000
+ 112 -33.56081 1.00000 -33.56081 1.00000
+ 113 -33.55721 1.00000 -33.55721 1.00000
+ 114 -33.55597 1.00000 -33.55597 1.00000
+ 115 -33.55420 1.00000 -33.55420 1.00000
+ 116 -33.55285 1.00000 -33.55285 1.00000
+ 117 -33.55201 1.00000 -33.55201 1.00000
+ 118 -33.54507 1.00000 -33.54507 1.00000
+ 119 -33.54372 1.00000 -33.54372 1.00000
+ 120 -33.54277 1.00000 -33.54277 1.00000
+ 121 -33.54165 1.00000 -33.54165 1.00000
+ 122 -33.53865 1.00000 -33.53865 1.00000
+ 123 -33.53759 1.00000 -33.53759 1.00000
+ 124 -33.53505 1.00000 -33.53505 1.00000
+ 125 -33.53148 1.00000 -33.53148 1.00000
+ 126 -33.53015 1.00000 -33.53015 1.00000
+ 127 -33.52885 1.00000 -33.52885 1.00000
+ 128 -33.52448 1.00000 -33.52448 1.00000
+ 129 -33.52195 1.00000 -33.52195 1.00000
+ 130 -33.52103 1.00000 -33.52103 1.00000
+ 131 -33.51818 1.00000 -33.51818 1.00000
+ 132 -33.51696 1.00000 -33.51696 1.00000
+ 133 -33.51422 1.00000 -33.51422 1.00000
+ 134 -33.51164 1.00000 -33.51164 1.00000
+ 135 -33.51059 1.00000 -33.51059 1.00000
+ 136 -33.50693 1.00000 -33.50693 1.00000
+ 137 -33.50425 1.00000 -33.50425 1.00000
+ 138 -33.41276 1.00000 -33.41276 1.00000
+ 139 -33.41160 1.00000 -33.41160 1.00000
+ 140 -33.40972 1.00000 -33.40972 1.00000
+ 141 -33.40844 1.00000 -33.40844 1.00000
+ 142 -33.39685 1.00000 -33.39685 1.00000
+ 143 -33.39323 1.00000 -33.39323 1.00000
+ 144 -33.39192 1.00000 -33.39192 1.00000
+ 145 -33.38793 1.00000 -33.38793 1.00000
+ 146 -33.38663 1.00000 -33.38663 1.00000
+ 147 -33.38265 1.00000 -33.38265 1.00000
+ 148 -33.37970 1.00000 -33.37970 1.00000
+ 149 -33.37899 1.00000 -33.37899 1.00000
+ 150 -33.37702 1.00000 -33.37702 1.00000
+ 151 -33.36929 1.00000 -33.36929 1.00000
+ 152 -33.36737 1.00000 -33.36737 1.00000
+ 153 -33.36621 1.00000 -33.36621 1.00000
+ 154 -33.36272 1.00000 -33.36272 1.00000
+ 155 -33.36132 1.00000 -33.36132 1.00000
+ 156 -33.35897 1.00000 -33.35897 1.00000
+ 157 -33.35786 1.00000 -33.35786 1.00000
+ 158 -33.35671 1.00000 -33.35671 1.00000
+ 159 -33.35609 1.00000 -33.35609 1.00000
+ 160 -33.35453 1.00000 -33.35453 1.00000
+ 161 -33.35228 1.00000 -33.35228 1.00000
+ 162 -33.35147 1.00000 -33.35147 1.00000
+ 163 -33.33850 1.00000 -33.33850 1.00000
+ 164 -33.33791 1.00000 -33.33791 1.00000
+ 165 -33.33749 1.00000 -33.33749 1.00000
+ 166 -33.33686 1.00000 -33.33686 1.00000
+ 167 -33.33487 1.00000 -33.33487 1.00000
+ 168 -33.33387 1.00000 -33.33387 1.00000
+ 169 -33.32356 1.00000 -33.32356 1.00000
+ 170 -33.32206 1.00000 -33.32206 1.00000
+ 171 -33.31838 1.00000 -33.31838 1.00000
+ 172 -33.31797 1.00000 -33.31797 1.00000
+ 173 -33.31580 1.00000 -33.31580 1.00000
+ 174 -33.29335 1.00000 -33.29335 1.00000
+ 175 -33.29093 1.00000 -33.29093 1.00000
+ 176 -33.28699 1.00000 -33.28699 1.00000
+ 177 -33.27640 1.00000 -33.27640 1.00000
+ 178 -33.27500 1.00000 -33.27500 1.00000
+ 179 -33.27190 1.00000 -33.27190 1.00000
+ 180 -33.10342 1.00000 -33.10342 1.00000
+ 181 -33.10335 1.00000 -33.10335 1.00000
+ 182 -33.09708 1.00000 -33.09708 1.00000
+ 183 -33.09576 1.00000 -33.09576 1.00000
+ 184 -33.09364 1.00000 -33.09364 1.00000
+ 185 -33.08776 1.00000 -33.08776 1.00000
+ 186 -33.08716 1.00000 -33.08716 1.00000
+ 187 -33.08566 1.00000 -33.08566 1.00000
+ 188 -33.04501 1.00000 -33.04501 1.00000
+ 189 -32.99997 1.00000 -32.99997 1.00000
+ 190 -32.99182 1.00000 -32.99182 1.00000
+ 191 -32.98964 1.00000 -32.98964 1.00000
+ 192 -14.48533 1.00000 -14.48533 1.00000
+ 193 -14.02062 1.00000 -14.02062 1.00000
+ 194 -14.01469 1.00000 -14.01469 1.00000
+ 195 -13.95170 1.00000 -13.95170 1.00000
+ 196 -13.95096 1.00000 -13.95096 1.00000
+ 197 -13.93343 1.00000 -13.93343 1.00000
+ 198 -13.88604 1.00000 -13.88604 1.00000
+ 199 -13.87637 1.00000 -13.87637 1.00000
+ 200 -13.80357 1.00000 -13.80357 1.00000
+ 201 -13.78688 1.00000 -13.78688 1.00000
+ 202 -13.76662 1.00000 -13.76662 1.00000
+ 203 -13.67364 1.00000 -13.67364 1.00000
+ 204 -13.63331 1.00000 -13.63331 1.00000
+ 205 -13.61968 1.00000 -13.61968 1.00000
+ 206 -13.59812 1.00000 -13.59812 1.00000
+ 207 -13.56869 1.00000 -13.56869 1.00000
+ 208 -13.52268 1.00000 -13.52268 1.00000
+ 209 -13.50792 1.00000 -13.50792 1.00000
+ 210 -13.50118 1.00000 -13.50118 1.00000
+ 211 -13.47622 1.00000 -13.47622 1.00000
+ 212 -13.45857 1.00000 -13.45857 1.00000
+ 213 -13.44696 1.00000 -13.44696 1.00000
+ 214 -13.44005 1.00000 -13.44005 1.00000
+ 215 -13.42714 1.00000 -13.42714 1.00000
+ 216 -13.40242 1.00000 -13.40242 1.00000
+ 217 -13.40235 1.00000 -13.40235 1.00000
+ 218 -13.38053 1.00000 -13.38053 1.00000
+ 219 -13.37237 1.00000 -13.37237 1.00000
+ 220 -13.37151 1.00000 -13.37151 1.00000
+ 221 -13.34673 1.00000 -13.34673 1.00000
+ 222 -13.31550 1.00000 -13.31550 1.00000
+ 223 -13.30161 1.00000 -13.30161 1.00000
+ 224 -13.29621 1.00000 -13.29621 1.00000
+ 225 -13.29261 1.00000 -13.29261 1.00000
+ 226 -13.27073 1.00000 -13.27073 1.00000
+ 227 -13.25103 1.00000 -13.25103 1.00000
+ 228 -13.24191 1.00000 -13.24191 1.00000
+ 229 -13.23611 1.00000 -13.23611 1.00000
+ 230 -13.21267 1.00000 -13.21267 1.00000
+ 231 -13.19344 1.00000 -13.19344 1.00000
+ 232 -13.15854 1.00000 -13.15854 1.00000
+ 233 -13.13878 1.00000 -13.13878 1.00000
+ 234 -13.09827 1.00000 -13.09827 1.00000
+ 235 -13.09010 1.00000 -13.09010 1.00000
+ 236 -12.55363 1.00000 -12.55363 1.00000
+ 237 -12.14062 1.00000 -12.14062 1.00000
+ 238 -12.13114 1.00000 -12.13114 1.00000
+ 239 -12.12468 1.00000 -12.12468 1.00000
+ 240 -10.89574 1.00000 -10.89574 1.00000
+ 241 0.34438 1.00000 0.34438 1.00000
+ 242 0.34575 1.00000 0.34575 1.00000
+ 243 0.35351 1.00000 0.35351 1.00000
+ 244 0.36448 1.00000 0.36448 1.00000
+ 245 0.80976 1.00000 0.80976 1.00000
+ 246 0.81306 1.00000 0.81306 1.00000
+ 247 0.87282 1.00000 0.87282 1.00000
+ 248 1.18214 1.00000 1.18214 1.00000
+ 249 1.25319 1.00000 1.25319 1.00000
+ 250 1.25659 1.00000 1.25659 1.00000
+ 251 1.35374 1.00000 1.35374 1.00000
+ 252 1.36853 1.00000 1.36853 1.00000
+ 253 1.38829 1.00000 1.38829 1.00000
+ 254 1.41276 1.00000 1.41276 1.00000
+ 255 1.43864 1.00000 1.43864 1.00000
+ 256 1.45217 1.00000 1.45217 1.00000
+ 257 1.46593 1.00000 1.46593 1.00000
+ 258 1.48791 1.00000 1.48791 1.00000
+ 259 1.49535 1.00000 1.49535 1.00000
+ 260 1.50464 1.00000 1.50464 1.00000
+ 261 1.51056 1.00000 1.51056 1.00000
+ 262 1.55052 1.00000 1.55052 1.00000
+ 263 1.55290 1.00000 1.55290 1.00000
+ 264 1.60218 1.00000 1.60218 1.00000
+ 265 1.61338 1.00000 1.61338 1.00000
+ 266 1.62490 1.00000 1.62490 1.00000
+ 267 1.66433 1.00000 1.66433 1.00000
+ 268 1.70589 1.00000 1.70589 1.00000
+ 269 1.79120 1.00000 1.79120 1.00000
+ 270 1.80892 1.00000 1.80892 1.00000
+ 271 1.81362 1.00000 1.81362 1.00000
+ 272 1.83217 1.00000 1.83217 1.00000
+ 273 1.92535 1.00000 1.92535 1.00000
+ 274 1.94401 1.00000 1.94401 1.00000
+ 275 2.06963 1.00000 2.06963 1.00000
+ 276 2.07240 1.00000 2.07240 1.00000
+ 277 2.10762 1.00000 2.10762 1.00000
+ 278 2.16881 1.00000 2.16881 1.00000
+ 279 2.18889 1.00000 2.18889 1.00000
+ 280 2.22358 1.00000 2.22358 1.00000
+ 281 2.34592 1.00000 2.34592 1.00000
+ 282 2.39095 1.00000 2.39095 1.00000
+ 283 2.41049 1.00000 2.41049 1.00000
+ 284 2.43158 1.00000 2.43158 1.00000
+ 285 2.45503 1.00000 2.45503 1.00000
+ 286 2.46639 1.00000 2.46639 1.00000
+ 287 2.57164 1.00000 2.57164 1.00000
+ 288 2.60999 1.00000 2.60999 1.00000
+ 289 2.62640 1.00000 2.62640 1.00000
+ 290 2.63311 1.00000 2.63311 1.00000
+ 291 2.63574 1.00000 2.63574 1.00000
+ 292 2.67041 1.00000 2.67041 1.00000
+ 293 2.70324 1.00000 2.70324 1.00000
+ 294 2.80540 1.00000 2.80540 1.00000
+ 295 2.84744 1.00000 2.84744 1.00000
+ 296 2.89540 1.00000 2.89540 1.00000
+ 297 2.91578 1.00000 2.91578 1.00000
+ 298 3.00449 1.00000 3.00449 1.00000
+ 299 3.08423 1.00000 3.08423 1.00000
+ 300 3.09046 1.00000 3.09046 1.00000
+ 301 3.19781 1.00000 3.19781 1.00000
+ 302 3.22781 1.00000 3.22781 1.00000
+ 303 3.23602 1.00000 3.23602 1.00000
+ 304 3.32699 1.00000 3.32699 1.00000
+ 305 3.44264 1.00000 3.44264 1.00000
+ 306 3.47199 1.00000 3.47199 1.00000
+ 307 3.50530 1.00000 3.50530 1.00000
+ 308 3.53845 1.00000 3.53845 1.00000
+ 309 3.64828 1.00000 3.64828 1.00000
+ 310 3.67766 1.00000 3.67766 1.00000
+ 311 3.99134 1.00000 3.99134 1.00000
+ 312 3.99472 1.00000 3.99472 1.00000
+ 313 4.01849 1.00000 4.01849 1.00000
+ 314 4.02685 1.00000 4.02685 1.00000
+ 315 4.02845 1.00000 4.02845 1.00000
+ 316 4.03788 1.00000 4.03788 1.00000
+ 317 4.05733 1.00000 4.05733 1.00000
+ 318 4.06529 1.00000 4.06529 1.00000
+ 319 4.07660 1.00000 4.07660 1.00000
+ 320 4.08410 1.00000 4.08410 1.00000
+ 321 4.13085 1.00000 4.13085 1.00000
+ 322 4.16589 1.00000 4.16589 1.00000
+ 323 4.16959 1.00000 4.16959 1.00000
+ 324 4.20193 1.00000 4.20193 1.00000
+ 325 4.21330 1.00000 4.21330 1.00000
+ 326 4.22251 1.00000 4.22251 1.00000
+ 327 4.23535 1.00000 4.23535 1.00000
+ 328 4.23675 1.00000 4.23675 1.00000
+ 329 4.24108 1.00000 4.24108 1.00000
+ 330 4.26892 1.00000 4.26892 1.00000
+ 331 4.27430 1.00000 4.27430 1.00000
+ 332 4.30502 1.00000 4.30502 1.00000
+ 333 4.31484 1.00000 4.31484 1.00000
+ 334 4.32578 1.00000 4.32578 1.00000
+ 335 4.33306 1.00000 4.33306 1.00000
+ 336 4.34945 1.00000 4.34945 1.00000
+ 337 4.38221 1.00000 4.38221 1.00000
+ 338 4.41441 1.00000 4.41441 1.00000
+ 339 4.43765 1.00000 4.43765 1.00000
+ 340 4.43811 1.00000 4.43811 1.00000
+ 341 4.48130 1.00000 4.48130 1.00000
+ 342 4.49098 1.00000 4.49098 1.00000
+ 343 4.51335 1.00000 4.51335 1.00000
+ 344 4.51481 1.00000 4.51481 1.00000
+ 345 4.52659 1.00000 4.52659 1.00000
+ 346 4.54028 1.00000 4.54028 1.00000
+ 347 4.56389 1.00000 4.56389 1.00000
+ 348 4.58602 1.00000 4.58602 1.00000
+ 349 4.59519 1.00000 4.59519 1.00000
+ 350 4.60846 1.00000 4.60846 1.00000
+ 351 4.64736 1.00000 4.64736 1.00000
+ 352 4.65689 1.00000 4.65689 1.00000
+ 353 4.67162 1.00000 4.67162 1.00000
+ 354 4.71014 1.00000 4.71014 1.00000
+ 355 4.72570 1.00000 4.72570 1.00000
+ 356 4.74585 1.00000 4.74585 1.00000
+ 357 4.76512 1.00000 4.76512 1.00000
+ 358 4.78218 1.00000 4.78218 1.00000
+ 359 4.79590 1.00000 4.79590 1.00000
+ 360 4.80050 1.00000 4.80050 1.00000
+ 361 4.81738 1.00000 4.81738 1.00000
+ 362 4.82252 1.00000 4.82252 1.00000
+ 363 4.84739 1.00000 4.84739 1.00000
+ 364 4.87130 1.00000 4.87130 1.00000
+ 365 4.94561 1.00000 4.94561 1.00000
+ 366 4.95296 1.00000 4.95296 1.00000
+ 367 4.98594 1.00000 4.98594 1.00000
+ 368 5.00996 1.00000 5.00996 1.00000
+ 369 5.02924 1.00000 5.02924 1.00000
+ 370 5.03175 1.00000 5.03175 1.00000
+ 371 5.10066 1.00000 5.10066 1.00000
+ 372 5.12463 1.00000 5.12463 1.00000
+ 373 5.16733 1.00000 5.16733 1.00000
+ 374 5.18567 1.00000 5.18567 1.00000
+ 375 5.25637 1.00000 5.25637 1.00000
+ 376 5.32057 1.00000 5.32057 1.00000
+ 377 5.42666 1.00000 5.42666 1.00000
+ 378 5.44003 1.00000 5.44003 1.00000
+ 379 5.55604 1.00000 5.55604 1.00000
+ 380 5.57035 1.00000 5.57035 1.00000
+ 381 5.68722 1.00000 5.68722 1.00000
+ 382 5.72572 1.00000 5.72572 1.00000
+ 383 5.73330 1.00000 5.73330 1.00000
+ 384 5.74417 1.00000 5.74417 1.00000
+ 385 7.86037 0.99690 7.86037 0.99690
+ 386 7.88367 0.99609 7.88367 0.99609
+ 387 7.89712 0.99553 7.89712 0.99553
+ 388 8.88323 0.01148 8.88323 0.01148
+ 389 11.72861 0.00000 11.72861 0.00000
+ 390 11.95175 0.00000 11.95175 0.00000
+ 391 12.51328 0.00000 12.51328 0.00000
+ 392 12.53418 0.00000 12.53418 0.00000
+ 393 12.55161 0.00000 12.55161 0.00000
+ 394 12.56094 0.00000 12.56094 0.00000
+ 395 12.60494 0.00000 12.60494 0.00000
+ 396 12.64119 0.00000 12.64119 0.00000
+ 397 12.65118 0.00000 12.65118 0.00000
+ 398 12.78300 0.00000 12.78300 0.00000
+ 399 12.83430 0.00000 12.83430 0.00000
+ 400 12.94778 0.00000 12.94778 0.00000
+ 401 13.19858 0.00000 13.19858 0.00000
+ 402 13.27139 0.00000 13.27139 0.00000
+ 403 13.30877 0.00000 13.30877 0.00000
+ 404 13.46039 0.00000 13.46039 0.00000
+ 405 13.95724 0.00000 13.95724 0.00000
+ 406 14.03326 0.00000 14.03326 0.00000
+ 407 14.04495 0.00000 14.04495 0.00000
+ 408 14.14064 0.00000 14.14064 0.00000
+ 409 14.18288 0.00000 14.18288 0.00000
+ 410 14.23684 0.00000 14.23684 0.00000
+ 411 14.42369 0.00000 14.42369 0.00000
+ 412 14.47509 0.00000 14.47509 0.00000
+ 413 14.48021 0.00000 14.48021 0.00000
+ 414 14.60138 0.00000 14.60138 0.00000
+ 415 14.69358 0.00000 14.69358 0.00000
+ 416 14.69431 0.00000 14.69431 0.00000
+ 417 14.82529 0.00000 14.82529 0.00000
+ 418 14.91779 0.00000 14.91779 0.00000
+ 419 14.92900 0.00000 14.92900 0.00000
+ 420 15.02744 0.00000 15.02744 0.00000
+ 421 15.11525 0.00000 15.11525 0.00000
+ 422 15.13944 0.00000 15.13944 0.00000
+ 423 15.14089 0.00000 15.14089 0.00000
+ 424 15.27027 0.00000 15.27027 0.00000
+ 425 15.32451 0.00000 15.32451 0.00000
+ 426 15.35522 0.00000 15.35522 0.00000
+ 427 15.45355 0.00000 15.45355 0.00000
+ 428 15.50961 0.00000 15.50961 0.00000
+ 429 15.54700 0.00000 15.54700 0.00000
+ 430 15.62111 0.00000 15.62111 0.00000
+ 431 15.65601 0.00000 15.65601 0.00000
+ 432 15.67014 0.00000 15.67014 0.00000
+ 433 15.75881 0.00000 15.75881 0.00000
+ 434 15.79494 0.00000 15.79494 0.00000
+ 435 15.85218 0.00000 15.85218 0.00000
+ 436 15.90842 0.00000 15.90842 0.00000
+ 437 15.90915 0.00000 15.90915 0.00000
+ 438 15.97323 0.00000 15.97323 0.00000
+ 439 16.26513 0.00000 16.26513 0.00000
+ 440 16.29737 0.00000 16.29737 0.00000
+ 441 16.31163 0.00000 16.31163 0.00000
+ 442 16.34713 0.00000 16.34713 0.00000
+ 443 16.48978 0.00000 16.48978 0.00000
+ 444 16.52260 0.00000 16.52260 0.00000
+ 445 16.55306 0.00000 16.55306 0.00000
+ 446 16.70433 0.00000 16.70433 0.00000
+ 447 16.70997 0.00000 16.70997 0.00000
+ 448 16.81438 0.00000 16.81438 0.00000
+ 449 16.86880 0.00000 16.86880 0.00000
+ 450 16.87900 0.00000 16.87900 0.00000
+ 451 16.92700 0.00000 16.92700 0.00000
+ 452 16.92801 0.00000 16.92801 0.00000
+ 453 16.93927 0.00000 16.93927 0.00000
+ 454 16.98577 0.00000 16.98577 0.00000
+ 455 17.06479 0.00000 17.06479 0.00000
+ 456 17.07142 0.00000 17.07142 0.00000
+ 457 17.13110 0.00000 17.13110 0.00000
+ 458 17.13759 0.00000 17.13759 0.00000
+ 459 17.16636 0.00000 17.16636 0.00000
+ 460 17.26124 0.00000 17.26124 0.00000
+ 461 17.29919 0.00000 17.29919 0.00000
+ 462 17.33645 0.00000 17.33645 0.00000
+ 463 17.35473 0.00000 17.35473 0.00000
+ 464 17.40214 0.00000 17.40214 0.00000
+ 465 17.41616 0.00000 17.41616 0.00000
+ 466 17.43752 0.00000 17.43752 0.00000
+ 467 17.48492 0.00000 17.48492 0.00000
+ 468 17.56647 0.00000 17.56647 0.00000
+ 469 17.68880 0.00000 17.68880 0.00000
+
+Fermi level: 8.43769
+
+Gap: 0.986 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00804 0.03116 0.02832
+ 1 Mg 0.00484 0.09087 0.01618
+ 2 Mg 0.00559 0.00574 0.00235
+ 3 Mg 0.02958 0.00975 -0.09954
+ 4 Mg 0.01235 -0.00978 -0.02403
+ 5 Mg 0.01378 0.00598 -0.01680
+ 6 Mg -0.00059 -0.05138 -0.01809
+ 7 Mg -0.01966 -0.11588 0.02757
+ 8 Mg -0.05935 0.02084 0.05224
+ 9 Mg 0.06158 -0.06033 -0.11857
+ 10 Mg -0.00007 -0.05262 -0.11292
+ 11 Mg -0.03778 0.12031 -0.03159
+ 12 Mg 0.03957 0.03889 -0.04764
+ 13 Mg 0.08775 0.10118 0.04393
+ 14 Mg -0.02433 -0.01646 -0.00382
+ 15 Mg -0.06315 0.03282 -0.10632
+ 16 Mg 0.14613 0.05626 0.04417
+ 17 Mg -0.00759 -0.01325 0.00103
+ 18 Mg 0.05884 -0.10221 -0.01706
+ 19 Mg 0.00687 0.02615 0.02000
+ 20 Mg -0.11439 -0.08962 -0.02013
+ 21 Mg -0.00125 -0.09234 -0.02973
+ 22 Mg 0.00262 -0.05300 0.09157
+ 23 Mg -0.10779 -0.02365 0.00474
+ 24 Mg -0.07221 0.01993 0.01343
+ 25 Mg 0.03894 0.02101 0.07638
+ 26 Mg -0.00186 0.03790 0.00961
+ 27 Mg -0.01996 0.00041 0.00279
+ 28 Mg -0.05309 0.02157 0.15382
+ 29 Mg -0.01291 0.08712 0.02610
+ 30 Mg 0.06829 0.04314 -0.01906
+ 31 Mg -0.02567 0.06526 -0.03995
+ 32 Mg -0.07564 -0.01463 0.01139
+ 33 Mg -0.08040 -0.06624 -0.06736
+ 34 Mg 0.08369 -0.03967 0.04792
+ 35 Mg -0.10194 -0.01326 -0.02678
+ 36 Mg -0.03295 0.07892 0.11019
+ 37 Mg 0.07812 -0.04475 0.07975
+ 38 Mg 0.02136 0.03599 0.01229
+ 39 Mg -0.00188 0.03771 0.00970
+ 40 Mg -0.03997 0.06150 -0.03175
+ 41 Mg 0.00941 -0.01040 -0.00842
+ 42 Mg -0.00340 0.00326 0.00653
+ 43 Mg 0.04946 0.00583 -0.05654
+ 44 Mg 0.03498 -0.05206 0.10283
+ 45 Mg 0.06328 0.00622 -0.08760
+ 46 Mg 0.02598 -0.03311 0.03517
+ 47 Mg 0.00609 0.02841 0.02232
+ 48 O -0.02945 -0.06102 -0.06653
+ 49 O 0.03321 -0.00962 0.04232
+ 50 O 0.02495 0.08719 0.00579
+ 51 O -0.02094 0.02791 -0.00077
+ 52 O -0.08439 -0.05454 -0.01362
+ 53 O -0.06075 0.04983 0.03684
+ 54 O -0.09805 0.04514 0.02088
+ 55 O -0.05001 0.03233 -0.06614
+ 56 O -0.07739 0.17700 -0.06018
+ 57 O -0.07813 0.05773 0.08769
+ 58 O -0.16837 0.15305 0.02990
+ 59 O 0.01474 -0.03419 0.11885
+ 60 O 0.03450 -0.26524 -0.01694
+ 61 O -0.02672 -0.13229 0.07797
+ 62 O 0.01686 -0.01202 -0.02368
+ 63 O 0.04956 0.07191 -0.02481
+ 64 O 0.00758 0.10340 0.05687
+ 65 O -0.03557 0.01047 0.00795
+ 66 O 0.12228 -0.08882 -0.03726
+ 67 O -0.05589 0.18141 -0.07112
+ 68 O -0.05633 -0.03676 -0.10497
+ 69 O 0.06848 0.19192 -0.10077
+ 70 O -0.00834 0.05731 0.01362
+ 71 O 0.09440 0.01501 -0.07640
+ 72 O -0.06779 -0.05283 -0.08595
+ 73 O 0.11555 -0.10905 -0.00037
+ 74 O 0.06052 -0.11381 0.07566
+ 75 O 0.05462 0.07983 -0.03336
+ 76 O 0.05139 0.07040 -0.06411
+ 77 O 0.02422 0.02009 -0.02424
+ 78 O -0.02713 0.07753 0.03713
+ 79 O 0.09575 0.08780 -0.00676
+ 80 O 0.14908 -0.06292 0.02504
+ 81 O -0.11314 -0.00922 -0.03576
+ 82 O 0.09624 -0.01950 0.07309
+ 83 O -0.11617 -0.02025 0.04136
+ 84 O 0.04599 -0.03197 -0.08502
+ 85 O -0.02605 -0.01940 -0.00018
+ 86 O -0.07692 -0.11331 0.05316
+ 87 O 0.01855 -0.01156 0.04869
+ 88 O -0.07906 0.05913 0.03861
+ 89 O -0.03576 -0.09372 0.12678
+ 90 O -0.07064 -0.12162 0.07102
+ 91 O 0.00155 0.03161 -0.01213
+ 92 O 0.02701 0.01514 -0.11557
+ 93 O 0.11211 -0.08081 -0.04942
+ 94 O -0.02679 -0.04462 -0.10785
+ 95 O 0.05014 -0.10575 0.06015
+ 96 O 0.07705 0.03117 0.14936
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg Mgg OMg
+ O MO O O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297618 0.149113 7.815415 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.586717 -2.150754 7.129534 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157595 5.247982 7.834948 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.445086 2.905040 7.083043 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.861617 0.135049 7.836611 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.721747 0.566779 6.406533 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.583924 -2.178952 7.126849 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.012878 -1.773450 5.711022 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.612949 -1.304670 4.276548 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.008650 5.235762 7.900085 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.649730 5.684851 6.438499 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.756875 2.895317 7.182184 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.877131 3.326369 5.718873 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.801091 3.787852 4.276616 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.446165 0.571852 6.409791 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.870291 0.941119 4.977850 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.734234 1.386549 3.541541 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.166097 -1.733485 5.695953 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.606826 -1.330617 4.264758 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004037 -0.832626 2.851149 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.631613 5.678975 6.452263 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.001820 6.123890 4.985186 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.645093 6.580685 3.544872 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.270232 3.325190 5.709970 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.751617 3.770785 4.267558 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.880015 4.217796 2.810513 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.001870 1.013823 4.989203 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.444872 1.440175 3.554456 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.869694 1.826546 2.104122 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.164057 -0.840703 2.850685 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.600883 -0.423345 1.398053 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.011393 0.012111 -0.019942 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.188221 6.089005 4.980333 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.637018 6.578432 3.520339 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.010869 7.029594 2.078664 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.272336 4.209349 2.822798 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.758510 4.678214 1.367086 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.826539 5.072539 0.010182 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.005233 1.890605 2.127818 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.451178 2.325785 0.704351 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.708813 -0.430066 1.423704 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.151640 0.007194 0.010861 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.157867 6.991370 2.140064 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.563387 7.388434 0.736452 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.869488 4.630329 1.454574 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.328176 5.078396 -0.014649 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.592938 2.310523 0.706257 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.714628 7.415664 0.678521 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.003723 4.342258 4.437693 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.316026 -0.142225 4.641921 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.314499 7.720787 3.919435 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.477254 4.949737 4.624672 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.135305 2.596109 3.907872 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.929229 -0.262958 4.696607 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.844878 0.287764 3.204867 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.878836 7.744427 3.893995 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.862132 8.171020 2.472141 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.274650 8.583895 1.090913 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.151903 5.109686 4.676579 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.899298 5.373605 3.158651 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.004595 2.161589 3.783923 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.709826 3.013537 2.484446 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.157754 3.460911 1.056672 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.842850 0.206029 3.166204 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.908041 0.676508 1.676312 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.857897 1.171055 0.355095 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.791008 8.266231 2.463647 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.878429 8.605934 1.052442 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.733821 6.498749 8.243411 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.074595 5.654672 2.895233 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.741754 5.836407 1.746343 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.026741 6.189455 0.469512 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.595696 3.024070 2.458071 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.016712 3.456065 1.038835 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.594285 1.278360 8.202149 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.322299 0.748979 1.763351 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.734995 1.167246 0.332036 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.302060 -1.004033 7.459132 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.444798 6.409060 8.203509 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.323128 6.849200 6.757529 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.758933 7.288277 5.348070 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.539824 5.816717 1.702296 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.879466 6.268115 0.236466 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.539859 4.025973 7.535373 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.565240 1.294471 8.159073 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.151770 1.716582 6.752868 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.590729 2.143687 5.352119 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.857735 -1.016648 7.497564 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.467396 -0.567382 6.063390 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.877077 6.842755 6.803306 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.530921 7.366443 5.401794 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.744179 4.067321 7.506701 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.414442 4.472445 6.092866 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.014915 1.708446 6.774647 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.608755 2.144782 5.331424 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.732793 -0.605038 6.065298 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.073585 4.554677 6.452686 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:02:34 101.047572 -2.73 -0.0000
+iter: 2 18:02:39 101.045018 -3.75 -3.21 -0.0000
+iter: 3 18:02:44 101.045350c -4.72 -3.22 -0.0000
+iter: 4 18:02:50 101.044693c -4.90 -3.34 -0.0000
+iter: 5 18:02:55 101.044998c -5.14 -3.50 -0.0000
+iter: 6 18:03:00 101.045211c -6.04 -4.03c -0.0000
+iter: 7 18:03:05 101.045480c -5.97 -4.10c -0.0000
+iter: 8 18:03:11 101.045387c -7.34 -4.42c -0.0000
+iter: 9 18:03:17 101.045333c -6.88 -4.54c -0.0000
+iter: 10 18:03:23 101.045432c -7.32 -4.78c -0.0000
+iter: 11 18:03:28 101.045430c -8.58c -5.04c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-7.654783, -4.254127, 2.904154) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1199.211231
+Potential: +1842.306719
+External: +0.000000
+XC: -552.346932
+Entropy (-ST): -0.024628
+Local: +10.309188
+SIC: +0.000000
+--------------------------
+Free energy: +101.033116
+Extrapolated: +101.045430
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.07847 1.00000 -67.07847 1.00000
+ 1 -66.97690 1.00000 -66.97690 1.00000
+ 2 -66.96976 1.00000 -66.96976 1.00000
+ 3 -66.95875 1.00000 -66.95875 1.00000
+ 4 -66.95543 1.00000 -66.95543 1.00000
+ 5 -66.95398 1.00000 -66.95398 1.00000
+ 6 -66.95338 1.00000 -66.95338 1.00000
+ 7 -66.95151 1.00000 -66.95151 1.00000
+ 8 -66.95035 1.00000 -66.95035 1.00000
+ 9 -66.94871 1.00000 -66.94871 1.00000
+ 10 -66.94794 1.00000 -66.94794 1.00000
+ 11 -66.94728 1.00000 -66.94728 1.00000
+ 12 -66.94557 1.00000 -66.94557 1.00000
+ 13 -66.94332 1.00000 -66.94332 1.00000
+ 14 -66.89156 1.00000 -66.89156 1.00000
+ 15 -66.88890 1.00000 -66.88890 1.00000
+ 16 -66.86216 1.00000 -66.86216 1.00000
+ 17 -66.85995 1.00000 -66.85995 1.00000
+ 18 -66.85082 1.00000 -66.85082 1.00000
+ 19 -66.84687 1.00000 -66.84687 1.00000
+ 20 -66.83539 1.00000 -66.83539 1.00000
+ 21 -66.83403 1.00000 -66.83403 1.00000
+ 22 -66.82857 1.00000 -66.82857 1.00000
+ 23 -66.82790 1.00000 -66.82790 1.00000
+ 24 -66.81950 1.00000 -66.81950 1.00000
+ 25 -66.81698 1.00000 -66.81698 1.00000
+ 26 -66.80537 1.00000 -66.80537 1.00000
+ 27 -66.80222 1.00000 -66.80222 1.00000
+ 28 -66.78446 1.00000 -66.78446 1.00000
+ 29 -66.77830 1.00000 -66.77830 1.00000
+ 30 -66.69895 1.00000 -66.69895 1.00000
+ 31 -66.69450 1.00000 -66.69450 1.00000
+ 32 -66.64784 1.00000 -66.64784 1.00000
+ 33 -66.64712 1.00000 -66.64712 1.00000
+ 34 -66.63055 1.00000 -66.63055 1.00000
+ 35 -66.61532 1.00000 -66.61532 1.00000
+ 36 -66.61355 1.00000 -66.61355 1.00000
+ 37 -66.61136 1.00000 -66.61136 1.00000
+ 38 -66.61075 1.00000 -66.61075 1.00000
+ 39 -66.61034 1.00000 -66.61034 1.00000
+ 40 -66.60704 1.00000 -66.60704 1.00000
+ 41 -66.59717 1.00000 -66.59717 1.00000
+ 42 -66.58224 1.00000 -66.58224 1.00000
+ 43 -66.57805 1.00000 -66.57805 1.00000
+ 44 -66.38431 1.00000 -66.38431 1.00000
+ 45 -66.36356 1.00000 -66.36356 1.00000
+ 46 -66.35669 1.00000 -66.35669 1.00000
+ 47 -66.35478 1.00000 -66.35478 1.00000
+ 48 -33.82740 1.00000 -33.82740 1.00000
+ 49 -33.81265 1.00000 -33.81265 1.00000
+ 50 -33.80413 1.00000 -33.80413 1.00000
+ 51 -33.73867 1.00000 -33.73867 1.00000
+ 52 -33.73157 1.00000 -33.73157 1.00000
+ 53 -33.72974 1.00000 -33.72974 1.00000
+ 54 -33.72759 1.00000 -33.72759 1.00000
+ 55 -33.72197 1.00000 -33.72197 1.00000
+ 56 -33.71464 1.00000 -33.71464 1.00000
+ 57 -33.71342 1.00000 -33.71342 1.00000
+ 58 -33.71045 1.00000 -33.71045 1.00000
+ 59 -33.70896 1.00000 -33.70896 1.00000
+ 60 -33.70882 1.00000 -33.70882 1.00000
+ 61 -33.70595 1.00000 -33.70595 1.00000
+ 62 -33.70382 1.00000 -33.70382 1.00000
+ 63 -33.70269 1.00000 -33.70269 1.00000
+ 64 -33.69999 1.00000 -33.69999 1.00000
+ 65 -33.69835 1.00000 -33.69835 1.00000
+ 66 -33.69726 1.00000 -33.69726 1.00000
+ 67 -33.69603 1.00000 -33.69603 1.00000
+ 68 -33.69392 1.00000 -33.69392 1.00000
+ 69 -33.69346 1.00000 -33.69346 1.00000
+ 70 -33.69074 1.00000 -33.69074 1.00000
+ 71 -33.68991 1.00000 -33.68991 1.00000
+ 72 -33.68940 1.00000 -33.68940 1.00000
+ 73 -33.68607 1.00000 -33.68607 1.00000
+ 74 -33.68445 1.00000 -33.68445 1.00000
+ 75 -33.68323 1.00000 -33.68323 1.00000
+ 76 -33.67935 1.00000 -33.67935 1.00000
+ 77 -33.67879 1.00000 -33.67879 1.00000
+ 78 -33.67793 1.00000 -33.67793 1.00000
+ 79 -33.67627 1.00000 -33.67627 1.00000
+ 80 -33.67588 1.00000 -33.67588 1.00000
+ 81 -33.67234 1.00000 -33.67234 1.00000
+ 82 -33.67170 1.00000 -33.67170 1.00000
+ 83 -33.67156 1.00000 -33.67156 1.00000
+ 84 -33.67039 1.00000 -33.67039 1.00000
+ 85 -33.66837 1.00000 -33.66837 1.00000
+ 86 -33.66479 1.00000 -33.66479 1.00000
+ 87 -33.66128 1.00000 -33.66128 1.00000
+ 88 -33.65840 1.00000 -33.65840 1.00000
+ 89 -33.65760 1.00000 -33.65760 1.00000
+ 90 -33.64158 1.00000 -33.64158 1.00000
+ 91 -33.63549 1.00000 -33.63549 1.00000
+ 92 -33.63377 1.00000 -33.63377 1.00000
+ 93 -33.61882 1.00000 -33.61882 1.00000
+ 94 -33.61110 1.00000 -33.61110 1.00000
+ 95 -33.60969 1.00000 -33.60969 1.00000
+ 96 -33.60867 1.00000 -33.60867 1.00000
+ 97 -33.60709 1.00000 -33.60709 1.00000
+ 98 -33.60691 1.00000 -33.60691 1.00000
+ 99 -33.60408 1.00000 -33.60408 1.00000
+ 100 -33.60341 1.00000 -33.60341 1.00000
+ 101 -33.60235 1.00000 -33.60235 1.00000
+ 102 -33.59778 1.00000 -33.59778 1.00000
+ 103 -33.59531 1.00000 -33.59531 1.00000
+ 104 -33.59325 1.00000 -33.59325 1.00000
+ 105 -33.58631 1.00000 -33.58631 1.00000
+ 106 -33.58179 1.00000 -33.58179 1.00000
+ 107 -33.57993 1.00000 -33.57993 1.00000
+ 108 -33.57936 1.00000 -33.57936 1.00000
+ 109 -33.57878 1.00000 -33.57878 1.00000
+ 110 -33.57395 1.00000 -33.57395 1.00000
+ 111 -33.57252 1.00000 -33.57252 1.00000
+ 112 -33.57229 1.00000 -33.57229 1.00000
+ 113 -33.57213 1.00000 -33.57213 1.00000
+ 114 -33.56925 1.00000 -33.56925 1.00000
+ 115 -33.56576 1.00000 -33.56576 1.00000
+ 116 -33.56354 1.00000 -33.56354 1.00000
+ 117 -33.55907 1.00000 -33.55907 1.00000
+ 118 -33.55823 1.00000 -33.55823 1.00000
+ 119 -33.55532 1.00000 -33.55532 1.00000
+ 120 -33.55376 1.00000 -33.55376 1.00000
+ 121 -33.55110 1.00000 -33.55110 1.00000
+ 122 -33.54675 1.00000 -33.54675 1.00000
+ 123 -33.54502 1.00000 -33.54502 1.00000
+ 124 -33.54471 1.00000 -33.54471 1.00000
+ 125 -33.54327 1.00000 -33.54327 1.00000
+ 126 -33.54247 1.00000 -33.54247 1.00000
+ 127 -33.54222 1.00000 -33.54222 1.00000
+ 128 -33.53662 1.00000 -33.53662 1.00000
+ 129 -33.53286 1.00000 -33.53286 1.00000
+ 130 -33.53079 1.00000 -33.53079 1.00000
+ 131 -33.52988 1.00000 -33.52988 1.00000
+ 132 -33.52701 1.00000 -33.52701 1.00000
+ 133 -33.51671 1.00000 -33.51671 1.00000
+ 134 -33.51192 1.00000 -33.51192 1.00000
+ 135 -33.50528 1.00000 -33.50528 1.00000
+ 136 -33.49983 1.00000 -33.49983 1.00000
+ 137 -33.49341 1.00000 -33.49341 1.00000
+ 138 -33.44567 1.00000 -33.44567 1.00000
+ 139 -33.44439 1.00000 -33.44439 1.00000
+ 140 -33.44124 1.00000 -33.44124 1.00000
+ 141 -33.43996 1.00000 -33.43996 1.00000
+ 142 -33.41360 1.00000 -33.41360 1.00000
+ 143 -33.40934 1.00000 -33.40934 1.00000
+ 144 -33.40898 1.00000 -33.40898 1.00000
+ 145 -33.39947 1.00000 -33.39947 1.00000
+ 146 -33.39768 1.00000 -33.39768 1.00000
+ 147 -33.39089 1.00000 -33.39089 1.00000
+ 148 -33.38961 1.00000 -33.38961 1.00000
+ 149 -33.38216 1.00000 -33.38216 1.00000
+ 150 -33.37618 1.00000 -33.37618 1.00000
+ 151 -33.37429 1.00000 -33.37429 1.00000
+ 152 -33.37024 1.00000 -33.37024 1.00000
+ 153 -33.36910 1.00000 -33.36910 1.00000
+ 154 -33.36682 1.00000 -33.36682 1.00000
+ 155 -33.36528 1.00000 -33.36528 1.00000
+ 156 -33.36367 1.00000 -33.36367 1.00000
+ 157 -33.36173 1.00000 -33.36173 1.00000
+ 158 -33.35782 1.00000 -33.35782 1.00000
+ 159 -33.35728 1.00000 -33.35728 1.00000
+ 160 -33.35618 1.00000 -33.35618 1.00000
+ 161 -33.35510 1.00000 -33.35510 1.00000
+ 162 -33.34701 1.00000 -33.34701 1.00000
+ 163 -33.34616 1.00000 -33.34616 1.00000
+ 164 -33.34528 1.00000 -33.34528 1.00000
+ 165 -33.34363 1.00000 -33.34363 1.00000
+ 166 -33.33778 1.00000 -33.33778 1.00000
+ 167 -33.33550 1.00000 -33.33550 1.00000
+ 168 -33.33191 1.00000 -33.33191 1.00000
+ 169 -33.33096 1.00000 -33.33096 1.00000
+ 170 -33.32756 1.00000 -33.32756 1.00000
+ 171 -33.32230 1.00000 -33.32230 1.00000
+ 172 -33.30698 1.00000 -33.30698 1.00000
+ 173 -33.30445 1.00000 -33.30445 1.00000
+ 174 -33.30242 1.00000 -33.30242 1.00000
+ 175 -33.29399 1.00000 -33.29399 1.00000
+ 176 -33.29021 1.00000 -33.29021 1.00000
+ 177 -33.28398 1.00000 -33.28398 1.00000
+ 178 -33.27155 1.00000 -33.27155 1.00000
+ 179 -33.26744 1.00000 -33.26744 1.00000
+ 180 -33.14038 1.00000 -33.14038 1.00000
+ 181 -33.14019 1.00000 -33.14019 1.00000
+ 182 -33.12376 1.00000 -33.12376 1.00000
+ 183 -33.11995 1.00000 -33.11995 1.00000
+ 184 -33.11760 1.00000 -33.11760 1.00000
+ 185 -33.11172 1.00000 -33.11172 1.00000
+ 186 -33.11099 1.00000 -33.11099 1.00000
+ 187 -33.10805 1.00000 -33.10805 1.00000
+ 188 -33.07595 1.00000 -33.07595 1.00000
+ 189 -33.03444 1.00000 -33.03444 1.00000
+ 190 -33.01930 1.00000 -33.01930 1.00000
+ 191 -33.01414 1.00000 -33.01414 1.00000
+ 192 -14.49089 1.00000 -14.49089 1.00000
+ 193 -14.02509 1.00000 -14.02509 1.00000
+ 194 -14.02125 1.00000 -14.02125 1.00000
+ 195 -13.96201 1.00000 -13.96201 1.00000
+ 196 -13.95397 1.00000 -13.95397 1.00000
+ 197 -13.93535 1.00000 -13.93535 1.00000
+ 198 -13.88558 1.00000 -13.88558 1.00000
+ 199 -13.87701 1.00000 -13.87701 1.00000
+ 200 -13.80047 1.00000 -13.80047 1.00000
+ 201 -13.79197 1.00000 -13.79197 1.00000
+ 202 -13.76951 1.00000 -13.76951 1.00000
+ 203 -13.67115 1.00000 -13.67115 1.00000
+ 204 -13.63074 1.00000 -13.63074 1.00000
+ 205 -13.62004 1.00000 -13.62004 1.00000
+ 206 -13.60367 1.00000 -13.60367 1.00000
+ 207 -13.57042 1.00000 -13.57042 1.00000
+ 208 -13.52394 1.00000 -13.52394 1.00000
+ 209 -13.51092 1.00000 -13.51092 1.00000
+ 210 -13.50055 1.00000 -13.50055 1.00000
+ 211 -13.47697 1.00000 -13.47697 1.00000
+ 212 -13.46069 1.00000 -13.46069 1.00000
+ 213 -13.44798 1.00000 -13.44798 1.00000
+ 214 -13.44075 1.00000 -13.44075 1.00000
+ 215 -13.42868 1.00000 -13.42868 1.00000
+ 216 -13.40994 1.00000 -13.40994 1.00000
+ 217 -13.40296 1.00000 -13.40296 1.00000
+ 218 -13.38730 1.00000 -13.38730 1.00000
+ 219 -13.37596 1.00000 -13.37596 1.00000
+ 220 -13.37483 1.00000 -13.37483 1.00000
+ 221 -13.34414 1.00000 -13.34414 1.00000
+ 222 -13.32030 1.00000 -13.32030 1.00000
+ 223 -13.30321 1.00000 -13.30321 1.00000
+ 224 -13.30221 1.00000 -13.30221 1.00000
+ 225 -13.29620 1.00000 -13.29620 1.00000
+ 226 -13.27056 1.00000 -13.27056 1.00000
+ 227 -13.24714 1.00000 -13.24714 1.00000
+ 228 -13.23506 1.00000 -13.23506 1.00000
+ 229 -13.22507 1.00000 -13.22507 1.00000
+ 230 -13.20907 1.00000 -13.20907 1.00000
+ 231 -13.18732 1.00000 -13.18732 1.00000
+ 232 -13.15604 1.00000 -13.15604 1.00000
+ 233 -13.13465 1.00000 -13.13465 1.00000
+ 234 -13.10480 1.00000 -13.10480 1.00000
+ 235 -13.09363 1.00000 -13.09363 1.00000
+ 236 -12.52376 1.00000 -12.52376 1.00000
+ 237 -12.11884 1.00000 -12.11884 1.00000
+ 238 -12.11617 1.00000 -12.11617 1.00000
+ 239 -12.10929 1.00000 -12.10929 1.00000
+ 240 -10.90970 1.00000 -10.90970 1.00000
+ 241 0.34257 1.00000 0.34257 1.00000
+ 242 0.34662 1.00000 0.34662 1.00000
+ 243 0.35324 1.00000 0.35324 1.00000
+ 244 0.36302 1.00000 0.36302 1.00000
+ 245 0.81154 1.00000 0.81154 1.00000
+ 246 0.81605 1.00000 0.81605 1.00000
+ 247 0.87650 1.00000 0.87650 1.00000
+ 248 1.18076 1.00000 1.18076 1.00000
+ 249 1.24967 1.00000 1.24967 1.00000
+ 250 1.25582 1.00000 1.25582 1.00000
+ 251 1.35083 1.00000 1.35083 1.00000
+ 252 1.36821 1.00000 1.36821 1.00000
+ 253 1.38592 1.00000 1.38592 1.00000
+ 254 1.40504 1.00000 1.40504 1.00000
+ 255 1.44108 1.00000 1.44108 1.00000
+ 256 1.44997 1.00000 1.44997 1.00000
+ 257 1.46236 1.00000 1.46236 1.00000
+ 258 1.48037 1.00000 1.48037 1.00000
+ 259 1.49315 1.00000 1.49315 1.00000
+ 260 1.49698 1.00000 1.49698 1.00000
+ 261 1.50915 1.00000 1.50915 1.00000
+ 262 1.54751 1.00000 1.54751 1.00000
+ 263 1.54830 1.00000 1.54830 1.00000
+ 264 1.59934 1.00000 1.59934 1.00000
+ 265 1.61458 1.00000 1.61458 1.00000
+ 266 1.62659 1.00000 1.62659 1.00000
+ 267 1.66533 1.00000 1.66533 1.00000
+ 268 1.70981 1.00000 1.70981 1.00000
+ 269 1.79694 1.00000 1.79694 1.00000
+ 270 1.81319 1.00000 1.81319 1.00000
+ 271 1.81406 1.00000 1.81406 1.00000
+ 272 1.82891 1.00000 1.82891 1.00000
+ 273 1.93005 1.00000 1.93005 1.00000
+ 274 1.95271 1.00000 1.95271 1.00000
+ 275 2.06777 1.00000 2.06777 1.00000
+ 276 2.07350 1.00000 2.07350 1.00000
+ 277 2.10837 1.00000 2.10837 1.00000
+ 278 2.17230 1.00000 2.17230 1.00000
+ 279 2.18853 1.00000 2.18853 1.00000
+ 280 2.22279 1.00000 2.22279 1.00000
+ 281 2.34188 1.00000 2.34188 1.00000
+ 282 2.38503 1.00000 2.38503 1.00000
+ 283 2.40610 1.00000 2.40610 1.00000
+ 284 2.43698 1.00000 2.43698 1.00000
+ 285 2.45411 1.00000 2.45411 1.00000
+ 286 2.46940 1.00000 2.46940 1.00000
+ 287 2.56324 1.00000 2.56324 1.00000
+ 288 2.61466 1.00000 2.61466 1.00000
+ 289 2.62324 1.00000 2.62324 1.00000
+ 290 2.63445 1.00000 2.63445 1.00000
+ 291 2.63569 1.00000 2.63569 1.00000
+ 292 2.67869 1.00000 2.67869 1.00000
+ 293 2.71094 1.00000 2.71094 1.00000
+ 294 2.81308 1.00000 2.81308 1.00000
+ 295 2.84348 1.00000 2.84348 1.00000
+ 296 2.89844 1.00000 2.89844 1.00000
+ 297 2.91581 1.00000 2.91581 1.00000
+ 298 3.00620 1.00000 3.00620 1.00000
+ 299 3.08843 1.00000 3.08843 1.00000
+ 300 3.09178 1.00000 3.09178 1.00000
+ 301 3.19992 1.00000 3.19992 1.00000
+ 302 3.22560 1.00000 3.22560 1.00000
+ 303 3.23391 1.00000 3.23391 1.00000
+ 304 3.32737 1.00000 3.32737 1.00000
+ 305 3.44205 1.00000 3.44205 1.00000
+ 306 3.47515 1.00000 3.47515 1.00000
+ 307 3.50125 1.00000 3.50125 1.00000
+ 308 3.53145 1.00000 3.53145 1.00000
+ 309 3.65442 1.00000 3.65442 1.00000
+ 310 3.67940 1.00000 3.67940 1.00000
+ 311 3.98611 1.00000 3.98611 1.00000
+ 312 3.98930 1.00000 3.98930 1.00000
+ 313 4.01696 1.00000 4.01696 1.00000
+ 314 4.02065 1.00000 4.02065 1.00000
+ 315 4.02727 1.00000 4.02727 1.00000
+ 316 4.03181 1.00000 4.03181 1.00000
+ 317 4.05008 1.00000 4.05008 1.00000
+ 318 4.05850 1.00000 4.05850 1.00000
+ 319 4.07746 1.00000 4.07746 1.00000
+ 320 4.08008 1.00000 4.08008 1.00000
+ 321 4.13383 1.00000 4.13383 1.00000
+ 322 4.16525 1.00000 4.16525 1.00000
+ 323 4.16793 1.00000 4.16793 1.00000
+ 324 4.20082 1.00000 4.20082 1.00000
+ 325 4.21519 1.00000 4.21519 1.00000
+ 326 4.22084 1.00000 4.22084 1.00000
+ 327 4.22645 1.00000 4.22645 1.00000
+ 328 4.23561 1.00000 4.23561 1.00000
+ 329 4.23924 1.00000 4.23924 1.00000
+ 330 4.26327 1.00000 4.26327 1.00000
+ 331 4.27175 1.00000 4.27175 1.00000
+ 332 4.30524 1.00000 4.30524 1.00000
+ 333 4.31275 1.00000 4.31275 1.00000
+ 334 4.32393 1.00000 4.32393 1.00000
+ 335 4.32997 1.00000 4.32997 1.00000
+ 336 4.34714 1.00000 4.34714 1.00000
+ 337 4.38278 1.00000 4.38278 1.00000
+ 338 4.41084 1.00000 4.41084 1.00000
+ 339 4.43571 1.00000 4.43571 1.00000
+ 340 4.44209 1.00000 4.44209 1.00000
+ 341 4.48395 1.00000 4.48395 1.00000
+ 342 4.49385 1.00000 4.49385 1.00000
+ 343 4.50983 1.00000 4.50983 1.00000
+ 344 4.51157 1.00000 4.51157 1.00000
+ 345 4.53220 1.00000 4.53220 1.00000
+ 346 4.54145 1.00000 4.54145 1.00000
+ 347 4.56276 1.00000 4.56276 1.00000
+ 348 4.58647 1.00000 4.58647 1.00000
+ 349 4.59243 1.00000 4.59243 1.00000
+ 350 4.60680 1.00000 4.60680 1.00000
+ 351 4.64647 1.00000 4.64647 1.00000
+ 352 4.65810 1.00000 4.65810 1.00000
+ 353 4.67257 1.00000 4.67257 1.00000
+ 354 4.70682 1.00000 4.70682 1.00000
+ 355 4.72218 1.00000 4.72218 1.00000
+ 356 4.73995 1.00000 4.73995 1.00000
+ 357 4.75540 1.00000 4.75540 1.00000
+ 358 4.77625 1.00000 4.77625 1.00000
+ 359 4.79285 1.00000 4.79285 1.00000
+ 360 4.79686 1.00000 4.79686 1.00000
+ 361 4.81419 1.00000 4.81419 1.00000
+ 362 4.81521 1.00000 4.81521 1.00000
+ 363 4.84491 1.00000 4.84491 1.00000
+ 364 4.87209 1.00000 4.87209 1.00000
+ 365 4.94594 1.00000 4.94594 1.00000
+ 366 4.95638 1.00000 4.95638 1.00000
+ 367 4.98992 1.00000 4.98992 1.00000
+ 368 5.01505 1.00000 5.01505 1.00000
+ 369 5.02645 1.00000 5.02645 1.00000
+ 370 5.03794 1.00000 5.03794 1.00000
+ 371 5.09967 1.00000 5.09967 1.00000
+ 372 5.12494 1.00000 5.12494 1.00000
+ 373 5.17038 1.00000 5.17038 1.00000
+ 374 5.19331 1.00000 5.19331 1.00000
+ 375 5.25365 1.00000 5.25365 1.00000
+ 376 5.33215 1.00000 5.33215 1.00000
+ 377 5.44101 1.00000 5.44101 1.00000
+ 378 5.45235 1.00000 5.45235 1.00000
+ 379 5.57159 1.00000 5.57159 1.00000
+ 380 5.57579 1.00000 5.57579 1.00000
+ 381 5.69921 1.00000 5.69921 1.00000
+ 382 5.73477 1.00000 5.73477 1.00000
+ 383 5.74323 1.00000 5.74323 1.00000
+ 384 5.75209 1.00000 5.75209 1.00000
+ 385 7.82092 0.99758 7.82092 0.99758
+ 386 7.85917 0.99646 7.85917 0.99646
+ 387 7.87346 0.99592 7.87346 0.99592
+ 388 8.88241 0.01003 8.88241 0.01003
+ 389 11.72285 0.00000 11.72285 0.00000
+ 390 11.95150 0.00000 11.95150 0.00000
+ 391 12.50418 0.00000 12.50418 0.00000
+ 392 12.52227 0.00000 12.52227 0.00000
+ 393 12.53936 0.00000 12.53936 0.00000
+ 394 12.56129 0.00000 12.56129 0.00000
+ 395 12.58480 0.00000 12.58480 0.00000
+ 396 12.64492 0.00000 12.64492 0.00000
+ 397 12.64884 0.00000 12.64884 0.00000
+ 398 12.78315 0.00000 12.78315 0.00000
+ 399 12.84005 0.00000 12.84005 0.00000
+ 400 12.93439 0.00000 12.93439 0.00000
+ 401 13.18309 0.00000 13.18309 0.00000
+ 402 13.28264 0.00000 13.28264 0.00000
+ 403 13.31149 0.00000 13.31149 0.00000
+ 404 13.45720 0.00000 13.45720 0.00000
+ 405 13.95638 0.00000 13.95638 0.00000
+ 406 14.01333 0.00000 14.01333 0.00000
+ 407 14.04454 0.00000 14.04454 0.00000
+ 408 14.15997 0.00000 14.15997 0.00000
+ 409 14.17678 0.00000 14.17678 0.00000
+ 410 14.23909 0.00000 14.23909 0.00000
+ 411 14.41886 0.00000 14.41886 0.00000
+ 412 14.47759 0.00000 14.47759 0.00000
+ 413 14.47885 0.00000 14.47885 0.00000
+ 414 14.58865 0.00000 14.58865 0.00000
+ 415 14.67794 0.00000 14.67794 0.00000
+ 416 14.69027 0.00000 14.69027 0.00000
+ 417 14.81903 0.00000 14.81903 0.00000
+ 418 14.88918 0.00000 14.88918 0.00000
+ 419 14.92532 0.00000 14.92532 0.00000
+ 420 15.01023 0.00000 15.01023 0.00000
+ 421 15.11434 0.00000 15.11434 0.00000
+ 422 15.13808 0.00000 15.13808 0.00000
+ 423 15.15360 0.00000 15.15360 0.00000
+ 424 15.26563 0.00000 15.26563 0.00000
+ 425 15.32613 0.00000 15.32613 0.00000
+ 426 15.33335 0.00000 15.33335 0.00000
+ 427 15.44006 0.00000 15.44006 0.00000
+ 428 15.50314 0.00000 15.50314 0.00000
+ 429 15.52973 0.00000 15.52973 0.00000
+ 430 15.62718 0.00000 15.62718 0.00000
+ 431 15.64372 0.00000 15.64372 0.00000
+ 432 15.66870 0.00000 15.66870 0.00000
+ 433 15.77870 0.00000 15.77870 0.00000
+ 434 15.78541 0.00000 15.78541 0.00000
+ 435 15.86425 0.00000 15.86425 0.00000
+ 436 15.90524 0.00000 15.90524 0.00000
+ 437 15.90987 0.00000 15.90987 0.00000
+ 438 15.98330 0.00000 15.98330 0.00000
+ 439 16.24874 0.00000 16.24874 0.00000
+ 440 16.30183 0.00000 16.30183 0.00000
+ 441 16.31344 0.00000 16.31344 0.00000
+ 442 16.35334 0.00000 16.35334 0.00000
+ 443 16.49194 0.00000 16.49194 0.00000
+ 444 16.51751 0.00000 16.51751 0.00000
+ 445 16.55597 0.00000 16.55597 0.00000
+ 446 16.70219 0.00000 16.70219 0.00000
+ 447 16.70421 0.00000 16.70421 0.00000
+ 448 16.80312 0.00000 16.80312 0.00000
+ 449 16.86499 0.00000 16.86499 0.00000
+ 450 16.87024 0.00000 16.87024 0.00000
+ 451 16.91281 0.00000 16.91281 0.00000
+ 452 16.91773 0.00000 16.91773 0.00000
+ 453 16.93611 0.00000 16.93611 0.00000
+ 454 16.97789 0.00000 16.97789 0.00000
+ 455 17.05722 0.00000 17.05722 0.00000
+ 456 17.06382 0.00000 17.06382 0.00000
+ 457 17.12137 0.00000 17.12137 0.00000
+ 458 17.14687 0.00000 17.14687 0.00000
+ 459 17.15856 0.00000 17.15856 0.00000
+ 460 17.24488 0.00000 17.24488 0.00000
+ 461 17.28627 0.00000 17.28627 0.00000
+ 462 17.32595 0.00000 17.32595 0.00000
+ 463 17.35312 0.00000 17.35312 0.00000
+ 464 17.37644 0.00000 17.37644 0.00000
+ 465 17.40931 0.00000 17.40931 0.00000
+ 466 17.43939 0.00000 17.43939 0.00000
+ 467 17.48013 0.00000 17.48013 0.00000
+ 468 17.56299 0.00000 17.56299 0.00000
+ 469 17.65979 0.00000 17.65979 0.00000
+
+Fermi level: 8.42323
+
+Gap: 1.009 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01685 0.02404 0.08060
+ 1 Mg 0.04833 0.02453 -0.04696
+ 2 Mg 0.00868 -0.09777 -0.04406
+ 3 Mg 0.00241 0.05425 -0.00578
+ 4 Mg 0.03713 0.00799 -0.06137
+ 5 Mg 0.03939 0.01004 -0.06001
+ 6 Mg 0.01337 -0.10485 -0.00980
+ 7 Mg -0.06667 -0.04998 -0.03373
+ 8 Mg 0.06184 0.02279 0.06950
+ 9 Mg 0.01565 -0.03541 -0.14869
+ 10 Mg 0.06379 -0.04473 -0.08243
+ 11 Mg -0.05954 0.05513 -0.08961
+ 12 Mg 0.11874 0.08321 -0.15405
+ 13 Mg 0.14457 0.03597 0.01607
+ 14 Mg -0.07218 -0.01106 -0.00084
+ 15 Mg -0.02749 0.03605 -0.04028
+ 16 Mg 0.07862 0.09330 0.05931
+ 17 Mg -0.00731 -0.06722 -0.01064
+ 18 Mg 0.01395 -0.03564 -0.08059
+ 19 Mg 0.00134 0.02334 0.01014
+ 20 Mg -0.12179 -0.05751 -0.07109
+ 21 Mg 0.00444 -0.21199 -0.05528
+ 22 Mg 0.04588 -0.02355 0.06758
+ 23 Mg -0.03025 0.04925 0.01790
+ 24 Mg -0.21037 0.02758 0.02694
+ 25 Mg 0.10192 0.00838 0.18662
+ 26 Mg 0.03274 0.06363 -0.03186
+ 27 Mg -0.07075 -0.00895 0.00186
+ 28 Mg -0.01588 0.07604 0.10968
+ 29 Mg -0.07067 0.00349 0.01886
+ 30 Mg 0.02041 0.01653 0.09160
+ 31 Mg -0.10753 0.05836 0.02204
+ 32 Mg -0.12593 0.01385 0.01482
+ 33 Mg -0.08978 -0.07047 0.00193
+ 34 Mg 0.03333 -0.02585 0.07594
+ 35 Mg -0.02129 0.04949 0.00695
+ 36 Mg -0.06772 -0.00086 0.13365
+ 37 Mg 0.02187 0.04156 0.04630
+ 38 Mg 0.05349 0.02967 0.06045
+ 39 Mg -0.06043 0.04730 0.01971
+ 40 Mg 0.05184 0.08405 -0.06590
+ 41 Mg 0.01294 -0.06392 -0.02134
+ 42 Mg -0.01663 -0.10255 -0.03049
+ 43 Mg 0.07090 0.04590 -0.09284
+ 44 Mg 0.01299 0.03977 0.05000
+ 45 Mg 0.01648 0.05732 -0.00712
+ 46 Mg 0.05233 -0.05994 0.07391
+ 47 Mg 0.02398 0.05294 0.06402
+ 48 O -0.02857 -0.05482 -0.06434
+ 49 O -0.00993 -0.00361 0.03503
+ 50 O -0.03867 0.05020 -0.00637
+ 51 O -0.04742 0.00317 -0.00215
+ 52 O -0.05974 -0.00249 0.00468
+ 53 O 0.00572 0.05127 0.00581
+ 54 O -0.03206 0.08324 0.03236
+ 55 O -0.03779 0.03071 -0.04506
+ 56 O -0.06674 0.12288 -0.01346
+ 57 O -0.01297 0.04491 0.02357
+ 58 O -0.11111 0.13055 0.01823
+ 59 O -0.02084 -0.01107 0.03556
+ 60 O 0.05432 -0.23668 0.02698
+ 61 O -0.01805 -0.10272 0.06899
+ 62 O 0.01750 0.04483 -0.00949
+ 63 O -0.01395 0.05036 0.01563
+ 64 O 0.00178 0.06925 0.03423
+ 65 O -0.01663 0.02167 -0.00749
+ 66 O 0.02800 -0.11717 -0.01470
+ 67 O -0.00873 0.13348 -0.04405
+ 68 O -0.02648 -0.04941 -0.05392
+ 69 O 0.03523 0.15413 -0.06188
+ 70 O -0.00206 0.05860 0.02369
+ 71 O 0.06357 -0.00578 -0.02927
+ 72 O -0.06669 -0.04327 -0.05777
+ 73 O 0.09599 -0.08400 0.00574
+ 74 O 0.04082 -0.05495 0.05908
+ 75 O 0.02649 0.08031 -0.01314
+ 76 O 0.01867 0.09153 0.00276
+ 77 O -0.00093 0.02321 -0.01522
+ 78 O 0.00277 0.05670 -0.02723
+ 79 O 0.01103 0.04933 0.01135
+ 80 O 0.12291 -0.07639 0.01770
+ 81 O -0.03037 -0.02303 -0.03726
+ 82 O 0.03867 0.00056 0.00119
+ 83 O -0.05598 -0.02574 0.03907
+ 84 O 0.03323 0.01357 -0.04588
+ 85 O -0.02913 0.03771 0.01613
+ 86 O -0.07784 -0.11966 0.05416
+ 87 O 0.03406 0.00438 0.01044
+ 88 O -0.04944 0.06838 0.02764
+ 89 O -0.02530 -0.10085 0.09924
+ 90 O 0.00461 -0.12049 -0.00034
+ 91 O 0.01920 0.01417 -0.03692
+ 92 O -0.00943 -0.01894 -0.05005
+ 93 O 0.11297 -0.08655 -0.05002
+ 94 O -0.00639 -0.03190 -0.09056
+ 95 O 0.02092 -0.09876 0.01017
+ 96 O 0.06259 -0.00931 0.11107
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg Mgg OMg
+ O MO O O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297618 0.150193 7.815959 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.586763 -2.146242 7.130795 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157452 5.249398 7.835240 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.444131 2.904688 7.078473 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.862566 0.133968 7.836015 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.721473 0.566417 6.406260 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.584069 -2.180540 7.126571 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.013890 -1.778352 5.713000 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.616488 -1.303297 4.278638 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.009851 5.234534 7.898951 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.651896 5.684066 6.437039 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.757040 2.897456 7.183143 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.876734 3.326084 5.718881 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.801670 3.790399 4.277956 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.445437 0.570466 6.410119 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.869352 0.938823 4.975368 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.731133 1.386321 3.542685 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.166552 -1.733483 5.696216 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.610062 -1.334782 4.264330 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004158 -0.830759 2.851498 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.630340 5.677343 6.452555 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.001872 6.122208 4.984617 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.647202 6.581705 3.546767 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.265580 3.323308 5.710301 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.751322 3.770390 4.267908 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.880370 4.218370 2.810010 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.001088 1.014989 4.989541 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.444706 1.439742 3.554472 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.869030 1.825636 2.107327 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.163930 -0.836238 2.851994 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.604064 -0.420809 1.396392 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.011050 0.015528 -0.022321 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.185189 6.089021 4.981008 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.637066 6.578016 3.517700 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.013027 7.031325 2.078247 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.268047 4.208071 2.821134 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.758687 4.680618 1.368631 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.822999 5.069919 0.013293 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.005497 1.891718 2.128230 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.451490 2.327125 0.704088 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.705991 -0.427125 1.422704 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.151697 0.007129 0.011343 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.157630 6.992677 2.140529 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.565371 7.389268 0.734404 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.870805 4.627332 1.458883 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.331226 5.077857 -0.018486 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593760 2.308794 0.707140 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.714650 7.417811 0.679338 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.004572 4.339486 4.435545 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.317069 -0.142708 4.643766 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.315140 7.724012 3.919597 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.475270 4.950749 4.624547 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.131672 2.594482 3.907506 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.932453 -0.262798 4.699170 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.841279 0.289953 3.205897 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.881006 7.745212 3.890978 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.859183 8.178251 2.469716 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.271812 8.586008 1.093988 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.156270 5.115412 4.677475 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.898096 5.372237 3.162683 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.006243 2.153101 3.784393 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.709606 3.008317 2.488486 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.158507 3.460866 1.055713 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.846580 0.207513 3.164892 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.908442 0.679982 1.677165 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.856520 1.171539 0.355180 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.796516 8.264516 2.461900 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.880800 8.613300 1.049742 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.731795 6.498768 8.240126 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.076016 5.661311 2.892943 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.741614 5.838794 1.747852 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.030582 6.189069 0.468235 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.591990 3.022239 2.455179 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.021677 3.451687 1.040024 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.596929 1.273934 8.205612 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.324606 0.752472 1.761960 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.736928 1.170371 0.329890 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.302802 -1.003213 7.458083 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.445666 6.411995 8.204620 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.326480 6.852392 6.757259 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.764942 7.284603 5.348735 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.536915 5.816318 1.699679 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.883579 6.267685 0.237520 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.536898 4.024452 7.537924 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.563242 1.293811 8.155631 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.150553 1.716199 6.752987 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.586502 2.139469 5.354179 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.856715 -1.017111 7.499351 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.470752 -0.564770 6.065049 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.878504 6.837844 6.808064 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.534737 7.363145 5.405266 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.743606 4.068757 7.505222 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.415187 4.472443 6.088949 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.019832 1.705804 6.771740 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.608972 2.143605 5.326641 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.734715 -0.609867 6.067363 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.075264 4.555689 6.456040 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:03:38 101.024611 -3.55 -0.0000
+iter: 2 18:03:43 101.024165 -4.56 -3.65 +0.0000
+iter: 3 18:03:48 101.024136c -5.59 -3.65 -0.0000
+iter: 4 18:03:53 101.023993c -5.64 -3.69 -0.0000
+iter: 5 18:03:58 101.023960c -6.18 -4.07c -0.0000
+iter: 6 18:04:03 101.024232c -6.69 -4.30c -0.0000
+iter: 7 18:04:08 101.024078c -7.37 -4.64c -0.0000
+iter: 8 18:04:13 101.024105c -7.06 -4.58c -0.0000
+iter: 9 18:04:18 101.024161c -7.70c -5.10c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-7.733727, -4.581083, 2.850687) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1198.821785
+Potential: +1841.995334
+External: +0.000000
+XC: -552.430954
+Entropy (-ST): -0.020925
+Local: +10.292028
+SIC: +0.000000
+--------------------------
+Free energy: +101.013699
+Extrapolated: +101.024161
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.08350 1.00000 -67.08350 1.00000
+ 1 -66.96532 1.00000 -66.96532 1.00000
+ 2 -66.95814 1.00000 -66.95814 1.00000
+ 3 -66.95503 1.00000 -66.95503 1.00000
+ 4 -66.95083 1.00000 -66.95083 1.00000
+ 5 -66.94923 1.00000 -66.94923 1.00000
+ 6 -66.93995 1.00000 -66.93995 1.00000
+ 7 -66.93717 1.00000 -66.93717 1.00000
+ 8 -66.93619 1.00000 -66.93619 1.00000
+ 9 -66.93453 1.00000 -66.93453 1.00000
+ 10 -66.93416 1.00000 -66.93416 1.00000
+ 11 -66.93182 1.00000 -66.93182 1.00000
+ 12 -66.93105 1.00000 -66.93105 1.00000
+ 13 -66.92901 1.00000 -66.92901 1.00000
+ 14 -66.90998 1.00000 -66.90998 1.00000
+ 15 -66.90821 1.00000 -66.90821 1.00000
+ 16 -66.86657 1.00000 -66.86657 1.00000
+ 17 -66.86296 1.00000 -66.86296 1.00000
+ 18 -66.84986 1.00000 -66.84986 1.00000
+ 19 -66.84780 1.00000 -66.84780 1.00000
+ 20 -66.84298 1.00000 -66.84298 1.00000
+ 21 -66.84237 1.00000 -66.84237 1.00000
+ 22 -66.83374 1.00000 -66.83374 1.00000
+ 23 -66.83094 1.00000 -66.83094 1.00000
+ 24 -66.81379 1.00000 -66.81379 1.00000
+ 25 -66.81248 1.00000 -66.81248 1.00000
+ 26 -66.79675 1.00000 -66.79675 1.00000
+ 27 -66.79416 1.00000 -66.79416 1.00000
+ 28 -66.78069 1.00000 -66.78069 1.00000
+ 29 -66.77464 1.00000 -66.77464 1.00000
+ 30 -66.71368 1.00000 -66.71368 1.00000
+ 31 -66.70904 1.00000 -66.70904 1.00000
+ 32 -66.65900 1.00000 -66.65900 1.00000
+ 33 -66.65721 1.00000 -66.65721 1.00000
+ 34 -66.61875 1.00000 -66.61875 1.00000
+ 35 -66.61747 1.00000 -66.61747 1.00000
+ 36 -66.61342 1.00000 -66.61342 1.00000
+ 37 -66.60883 1.00000 -66.60883 1.00000
+ 38 -66.60537 1.00000 -66.60537 1.00000
+ 39 -66.59623 1.00000 -66.59623 1.00000
+ 40 -66.59579 1.00000 -66.59579 1.00000
+ 41 -66.59309 1.00000 -66.59309 1.00000
+ 42 -66.57595 1.00000 -66.57595 1.00000
+ 43 -66.57165 1.00000 -66.57165 1.00000
+ 44 -66.41915 1.00000 -66.41915 1.00000
+ 45 -66.39162 1.00000 -66.39162 1.00000
+ 46 -66.38256 1.00000 -66.38256 1.00000
+ 47 -66.38064 1.00000 -66.38064 1.00000
+ 48 -33.83290 1.00000 -33.83290 1.00000
+ 49 -33.81718 1.00000 -33.81718 1.00000
+ 50 -33.80886 1.00000 -33.80886 1.00000
+ 51 -33.72789 1.00000 -33.72789 1.00000
+ 52 -33.72030 1.00000 -33.72030 1.00000
+ 53 -33.71888 1.00000 -33.71888 1.00000
+ 54 -33.71662 1.00000 -33.71662 1.00000
+ 55 -33.71164 1.00000 -33.71164 1.00000
+ 56 -33.70617 1.00000 -33.70617 1.00000
+ 57 -33.70352 1.00000 -33.70352 1.00000
+ 58 -33.70071 1.00000 -33.70071 1.00000
+ 59 -33.70005 1.00000 -33.70005 1.00000
+ 60 -33.69665 1.00000 -33.69665 1.00000
+ 61 -33.69506 1.00000 -33.69506 1.00000
+ 62 -33.69279 1.00000 -33.69279 1.00000
+ 63 -33.69183 1.00000 -33.69183 1.00000
+ 64 -33.69018 1.00000 -33.69018 1.00000
+ 65 -33.68923 1.00000 -33.68923 1.00000
+ 66 -33.68893 1.00000 -33.68893 1.00000
+ 67 -33.68750 1.00000 -33.68750 1.00000
+ 68 -33.68576 1.00000 -33.68576 1.00000
+ 69 -33.68418 1.00000 -33.68418 1.00000
+ 70 -33.68405 1.00000 -33.68405 1.00000
+ 71 -33.67931 1.00000 -33.67931 1.00000
+ 72 -33.67628 1.00000 -33.67628 1.00000
+ 73 -33.67605 1.00000 -33.67605 1.00000
+ 74 -33.67251 1.00000 -33.67251 1.00000
+ 75 -33.67223 1.00000 -33.67223 1.00000
+ 76 -33.67147 1.00000 -33.67147 1.00000
+ 77 -33.66757 1.00000 -33.66757 1.00000
+ 78 -33.66605 1.00000 -33.66605 1.00000
+ 79 -33.66540 1.00000 -33.66540 1.00000
+ 80 -33.66496 1.00000 -33.66496 1.00000
+ 81 -33.66294 1.00000 -33.66294 1.00000
+ 82 -33.66020 1.00000 -33.66020 1.00000
+ 83 -33.65902 1.00000 -33.65902 1.00000
+ 84 -33.65684 1.00000 -33.65684 1.00000
+ 85 -33.65634 1.00000 -33.65634 1.00000
+ 86 -33.65478 1.00000 -33.65478 1.00000
+ 87 -33.65164 1.00000 -33.65164 1.00000
+ 88 -33.65120 1.00000 -33.65120 1.00000
+ 89 -33.64802 1.00000 -33.64802 1.00000
+ 90 -33.64697 1.00000 -33.64697 1.00000
+ 91 -33.64426 1.00000 -33.64426 1.00000
+ 92 -33.64172 1.00000 -33.64172 1.00000
+ 93 -33.63373 1.00000 -33.63373 1.00000
+ 94 -33.62502 1.00000 -33.62502 1.00000
+ 95 -33.62370 1.00000 -33.62370 1.00000
+ 96 -33.61776 1.00000 -33.61776 1.00000
+ 97 -33.61771 1.00000 -33.61771 1.00000
+ 98 -33.61298 1.00000 -33.61298 1.00000
+ 99 -33.60168 1.00000 -33.60168 1.00000
+ 100 -33.59869 1.00000 -33.59869 1.00000
+ 101 -33.59744 1.00000 -33.59744 1.00000
+ 102 -33.59688 1.00000 -33.59688 1.00000
+ 103 -33.59562 1.00000 -33.59562 1.00000
+ 104 -33.59474 1.00000 -33.59474 1.00000
+ 105 -33.59184 1.00000 -33.59184 1.00000
+ 106 -33.58812 1.00000 -33.58812 1.00000
+ 107 -33.58719 1.00000 -33.58719 1.00000
+ 108 -33.58581 1.00000 -33.58581 1.00000
+ 109 -33.58428 1.00000 -33.58428 1.00000
+ 110 -33.58180 1.00000 -33.58180 1.00000
+ 111 -33.57900 1.00000 -33.57900 1.00000
+ 112 -33.57263 1.00000 -33.57263 1.00000
+ 113 -33.56713 1.00000 -33.56713 1.00000
+ 114 -33.56385 1.00000 -33.56385 1.00000
+ 115 -33.56187 1.00000 -33.56187 1.00000
+ 116 -33.56023 1.00000 -33.56023 1.00000
+ 117 -33.55902 1.00000 -33.55902 1.00000
+ 118 -33.55674 1.00000 -33.55674 1.00000
+ 119 -33.55561 1.00000 -33.55561 1.00000
+ 120 -33.55356 1.00000 -33.55356 1.00000
+ 121 -33.55221 1.00000 -33.55221 1.00000
+ 122 -33.54926 1.00000 -33.54926 1.00000
+ 123 -33.54779 1.00000 -33.54779 1.00000
+ 124 -33.54542 1.00000 -33.54542 1.00000
+ 125 -33.54446 1.00000 -33.54446 1.00000
+ 126 -33.53803 1.00000 -33.53803 1.00000
+ 127 -33.53743 1.00000 -33.53743 1.00000
+ 128 -33.53502 1.00000 -33.53502 1.00000
+ 129 -33.53362 1.00000 -33.53362 1.00000
+ 130 -33.52723 1.00000 -33.52723 1.00000
+ 131 -33.52315 1.00000 -33.52315 1.00000
+ 132 -33.51902 1.00000 -33.51902 1.00000
+ 133 -33.51087 1.00000 -33.51087 1.00000
+ 134 -33.50678 1.00000 -33.50678 1.00000
+ 135 -33.49901 1.00000 -33.49901 1.00000
+ 136 -33.49437 1.00000 -33.49437 1.00000
+ 137 -33.48779 1.00000 -33.48779 1.00000
+ 138 -33.45954 1.00000 -33.45954 1.00000
+ 139 -33.45830 1.00000 -33.45830 1.00000
+ 140 -33.45455 1.00000 -33.45455 1.00000
+ 141 -33.45344 1.00000 -33.45344 1.00000
+ 142 -33.42710 1.00000 -33.42710 1.00000
+ 143 -33.42256 1.00000 -33.42256 1.00000
+ 144 -33.41916 1.00000 -33.41916 1.00000
+ 145 -33.41059 1.00000 -33.41059 1.00000
+ 146 -33.40809 1.00000 -33.40809 1.00000
+ 147 -33.40126 1.00000 -33.40126 1.00000
+ 148 -33.37833 1.00000 -33.37833 1.00000
+ 149 -33.37319 1.00000 -33.37319 1.00000
+ 150 -33.37060 1.00000 -33.37060 1.00000
+ 151 -33.36954 1.00000 -33.36954 1.00000
+ 152 -33.36928 1.00000 -33.36928 1.00000
+ 153 -33.36749 1.00000 -33.36749 1.00000
+ 154 -33.36677 1.00000 -33.36677 1.00000
+ 155 -33.36334 1.00000 -33.36334 1.00000
+ 156 -33.36005 1.00000 -33.36005 1.00000
+ 157 -33.35610 1.00000 -33.35610 1.00000
+ 158 -33.35562 1.00000 -33.35562 1.00000
+ 159 -33.35246 1.00000 -33.35246 1.00000
+ 160 -33.34947 1.00000 -33.34947 1.00000
+ 161 -33.34726 1.00000 -33.34726 1.00000
+ 162 -33.34661 1.00000 -33.34661 1.00000
+ 163 -33.34571 1.00000 -33.34571 1.00000
+ 164 -33.34246 1.00000 -33.34246 1.00000
+ 165 -33.33795 1.00000 -33.33795 1.00000
+ 166 -33.33072 1.00000 -33.33072 1.00000
+ 167 -33.32695 1.00000 -33.32695 1.00000
+ 168 -33.32547 1.00000 -33.32547 1.00000
+ 169 -33.32482 1.00000 -33.32482 1.00000
+ 170 -33.32264 1.00000 -33.32264 1.00000
+ 171 -33.31971 1.00000 -33.31971 1.00000
+ 172 -33.30961 1.00000 -33.30961 1.00000
+ 173 -33.30577 1.00000 -33.30577 1.00000
+ 174 -33.28917 1.00000 -33.28917 1.00000
+ 175 -33.28873 1.00000 -33.28873 1.00000
+ 176 -33.28275 1.00000 -33.28275 1.00000
+ 177 -33.27713 1.00000 -33.27713 1.00000
+ 178 -33.26640 1.00000 -33.26640 1.00000
+ 179 -33.26212 1.00000 -33.26212 1.00000
+ 180 -33.17431 1.00000 -33.17431 1.00000
+ 181 -33.17375 1.00000 -33.17375 1.00000
+ 182 -33.15115 1.00000 -33.15115 1.00000
+ 183 -33.14679 1.00000 -33.14679 1.00000
+ 184 -33.14339 1.00000 -33.14339 1.00000
+ 185 -33.13746 1.00000 -33.13746 1.00000
+ 186 -33.13654 1.00000 -33.13654 1.00000
+ 187 -33.13321 1.00000 -33.13321 1.00000
+ 188 -33.10787 1.00000 -33.10787 1.00000
+ 189 -33.06525 1.00000 -33.06525 1.00000
+ 190 -33.04685 1.00000 -33.04685 1.00000
+ 191 -33.04051 1.00000 -33.04051 1.00000
+ 192 -14.48642 1.00000 -14.48642 1.00000
+ 193 -14.01939 1.00000 -14.01939 1.00000
+ 194 -14.01068 1.00000 -14.01068 1.00000
+ 195 -13.95808 1.00000 -13.95808 1.00000
+ 196 -13.94884 1.00000 -13.94884 1.00000
+ 197 -13.93085 1.00000 -13.93085 1.00000
+ 198 -13.88098 1.00000 -13.88098 1.00000
+ 199 -13.87238 1.00000 -13.87238 1.00000
+ 200 -13.79635 1.00000 -13.79635 1.00000
+ 201 -13.78800 1.00000 -13.78800 1.00000
+ 202 -13.76468 1.00000 -13.76468 1.00000
+ 203 -13.66587 1.00000 -13.66587 1.00000
+ 204 -13.63145 1.00000 -13.63145 1.00000
+ 205 -13.61557 1.00000 -13.61557 1.00000
+ 206 -13.59898 1.00000 -13.59898 1.00000
+ 207 -13.56569 1.00000 -13.56569 1.00000
+ 208 -13.51858 1.00000 -13.51858 1.00000
+ 209 -13.50425 1.00000 -13.50425 1.00000
+ 210 -13.49633 1.00000 -13.49633 1.00000
+ 211 -13.47195 1.00000 -13.47195 1.00000
+ 212 -13.45649 1.00000 -13.45649 1.00000
+ 213 -13.44322 1.00000 -13.44322 1.00000
+ 214 -13.43371 1.00000 -13.43371 1.00000
+ 215 -13.42450 1.00000 -13.42450 1.00000
+ 216 -13.40821 1.00000 -13.40821 1.00000
+ 217 -13.40456 1.00000 -13.40456 1.00000
+ 218 -13.38720 1.00000 -13.38720 1.00000
+ 219 -13.37332 1.00000 -13.37332 1.00000
+ 220 -13.37262 1.00000 -13.37262 1.00000
+ 221 -13.34290 1.00000 -13.34290 1.00000
+ 222 -13.32380 1.00000 -13.32380 1.00000
+ 223 -13.30583 1.00000 -13.30583 1.00000
+ 224 -13.30163 1.00000 -13.30163 1.00000
+ 225 -13.29614 1.00000 -13.29614 1.00000
+ 226 -13.26857 1.00000 -13.26857 1.00000
+ 227 -13.24891 1.00000 -13.24891 1.00000
+ 228 -13.23666 1.00000 -13.23666 1.00000
+ 229 -13.22623 1.00000 -13.22623 1.00000
+ 230 -13.21323 1.00000 -13.21323 1.00000
+ 231 -13.18724 1.00000 -13.18724 1.00000
+ 232 -13.15615 1.00000 -13.15615 1.00000
+ 233 -13.13583 1.00000 -13.13583 1.00000
+ 234 -13.10888 1.00000 -13.10888 1.00000
+ 235 -13.09788 1.00000 -13.09788 1.00000
+ 236 -12.53444 1.00000 -12.53444 1.00000
+ 237 -12.13096 1.00000 -12.13096 1.00000
+ 238 -12.13047 1.00000 -12.13047 1.00000
+ 239 -12.12636 1.00000 -12.12636 1.00000
+ 240 -10.94933 1.00000 -10.94933 1.00000
+ 241 0.34650 1.00000 0.34650 1.00000
+ 242 0.35145 1.00000 0.35145 1.00000
+ 243 0.35708 1.00000 0.35708 1.00000
+ 244 0.36674 1.00000 0.36674 1.00000
+ 245 0.81778 1.00000 0.81778 1.00000
+ 246 0.82224 1.00000 0.82224 1.00000
+ 247 0.88240 1.00000 0.88240 1.00000
+ 248 1.18447 1.00000 1.18447 1.00000
+ 249 1.25231 1.00000 1.25231 1.00000
+ 250 1.25957 1.00000 1.25957 1.00000
+ 251 1.34975 1.00000 1.34975 1.00000
+ 252 1.36624 1.00000 1.36624 1.00000
+ 253 1.39333 1.00000 1.39333 1.00000
+ 254 1.40836 1.00000 1.40836 1.00000
+ 255 1.44256 1.00000 1.44256 1.00000
+ 256 1.45494 1.00000 1.45494 1.00000
+ 257 1.46459 1.00000 1.46459 1.00000
+ 258 1.48076 1.00000 1.48076 1.00000
+ 259 1.49773 1.00000 1.49773 1.00000
+ 260 1.50179 1.00000 1.50179 1.00000
+ 261 1.51414 1.00000 1.51414 1.00000
+ 262 1.54949 1.00000 1.54949 1.00000
+ 263 1.55106 1.00000 1.55106 1.00000
+ 264 1.59661 1.00000 1.59661 1.00000
+ 265 1.61686 1.00000 1.61686 1.00000
+ 266 1.62895 1.00000 1.62895 1.00000
+ 267 1.66647 1.00000 1.66647 1.00000
+ 268 1.71270 1.00000 1.71270 1.00000
+ 269 1.80024 1.00000 1.80024 1.00000
+ 270 1.81132 1.00000 1.81132 1.00000
+ 271 1.81538 1.00000 1.81538 1.00000
+ 272 1.82810 1.00000 1.82810 1.00000
+ 273 1.93077 1.00000 1.93077 1.00000
+ 274 1.95260 1.00000 1.95260 1.00000
+ 275 2.06736 1.00000 2.06736 1.00000
+ 276 2.07667 1.00000 2.07667 1.00000
+ 277 2.11087 1.00000 2.11087 1.00000
+ 278 2.17333 1.00000 2.17333 1.00000
+ 279 2.18933 1.00000 2.18933 1.00000
+ 280 2.22251 1.00000 2.22251 1.00000
+ 281 2.34422 1.00000 2.34422 1.00000
+ 282 2.38622 1.00000 2.38622 1.00000
+ 283 2.40674 1.00000 2.40674 1.00000
+ 284 2.43731 1.00000 2.43731 1.00000
+ 285 2.45435 1.00000 2.45435 1.00000
+ 286 2.46911 1.00000 2.46911 1.00000
+ 287 2.56221 1.00000 2.56221 1.00000
+ 288 2.61517 1.00000 2.61517 1.00000
+ 289 2.62154 1.00000 2.62154 1.00000
+ 290 2.63285 1.00000 2.63285 1.00000
+ 291 2.63648 1.00000 2.63648 1.00000
+ 292 2.68337 1.00000 2.68337 1.00000
+ 293 2.70912 1.00000 2.70912 1.00000
+ 294 2.81280 1.00000 2.81280 1.00000
+ 295 2.84275 1.00000 2.84275 1.00000
+ 296 2.89903 1.00000 2.89903 1.00000
+ 297 2.91282 1.00000 2.91282 1.00000
+ 298 3.00574 1.00000 3.00574 1.00000
+ 299 3.08660 1.00000 3.08660 1.00000
+ 300 3.09327 1.00000 3.09327 1.00000
+ 301 3.19804 1.00000 3.19804 1.00000
+ 302 3.22630 1.00000 3.22630 1.00000
+ 303 3.23503 1.00000 3.23503 1.00000
+ 304 3.32817 1.00000 3.32817 1.00000
+ 305 3.44160 1.00000 3.44160 1.00000
+ 306 3.47710 1.00000 3.47710 1.00000
+ 307 3.50294 1.00000 3.50294 1.00000
+ 308 3.53214 1.00000 3.53214 1.00000
+ 309 3.65401 1.00000 3.65401 1.00000
+ 310 3.67553 1.00000 3.67553 1.00000
+ 311 3.98884 1.00000 3.98884 1.00000
+ 312 3.98991 1.00000 3.98991 1.00000
+ 313 4.01967 1.00000 4.01967 1.00000
+ 314 4.02245 1.00000 4.02245 1.00000
+ 315 4.03007 1.00000 4.03007 1.00000
+ 316 4.03281 1.00000 4.03281 1.00000
+ 317 4.05277 1.00000 4.05277 1.00000
+ 318 4.05972 1.00000 4.05972 1.00000
+ 319 4.07917 1.00000 4.07917 1.00000
+ 320 4.08372 1.00000 4.08372 1.00000
+ 321 4.13673 1.00000 4.13673 1.00000
+ 322 4.16388 1.00000 4.16388 1.00000
+ 323 4.17191 1.00000 4.17191 1.00000
+ 324 4.20328 1.00000 4.20328 1.00000
+ 325 4.21404 1.00000 4.21404 1.00000
+ 326 4.22279 1.00000 4.22279 1.00000
+ 327 4.22565 1.00000 4.22565 1.00000
+ 328 4.23961 1.00000 4.23961 1.00000
+ 329 4.24088 1.00000 4.24088 1.00000
+ 330 4.26443 1.00000 4.26443 1.00000
+ 331 4.27167 1.00000 4.27167 1.00000
+ 332 4.30634 1.00000 4.30634 1.00000
+ 333 4.31520 1.00000 4.31520 1.00000
+ 334 4.32236 1.00000 4.32236 1.00000
+ 335 4.33122 1.00000 4.33122 1.00000
+ 336 4.34720 1.00000 4.34720 1.00000
+ 337 4.38445 1.00000 4.38445 1.00000
+ 338 4.41245 1.00000 4.41245 1.00000
+ 339 4.43749 1.00000 4.43749 1.00000
+ 340 4.44708 1.00000 4.44708 1.00000
+ 341 4.48489 1.00000 4.48489 1.00000
+ 342 4.49698 1.00000 4.49698 1.00000
+ 343 4.50794 1.00000 4.50794 1.00000
+ 344 4.51115 1.00000 4.51115 1.00000
+ 345 4.53376 1.00000 4.53376 1.00000
+ 346 4.54624 1.00000 4.54624 1.00000
+ 347 4.56422 1.00000 4.56422 1.00000
+ 348 4.58594 1.00000 4.58594 1.00000
+ 349 4.59465 1.00000 4.59465 1.00000
+ 350 4.60647 1.00000 4.60647 1.00000
+ 351 4.64585 1.00000 4.64585 1.00000
+ 352 4.65829 1.00000 4.65829 1.00000
+ 353 4.67204 1.00000 4.67204 1.00000
+ 354 4.70711 1.00000 4.70711 1.00000
+ 355 4.72289 1.00000 4.72289 1.00000
+ 356 4.74083 1.00000 4.74083 1.00000
+ 357 4.75724 1.00000 4.75724 1.00000
+ 358 4.77547 1.00000 4.77547 1.00000
+ 359 4.79336 1.00000 4.79336 1.00000
+ 360 4.79465 1.00000 4.79465 1.00000
+ 361 4.81487 1.00000 4.81487 1.00000
+ 362 4.81576 1.00000 4.81576 1.00000
+ 363 4.84469 1.00000 4.84469 1.00000
+ 364 4.86891 1.00000 4.86891 1.00000
+ 365 4.94414 1.00000 4.94414 1.00000
+ 366 4.95640 1.00000 4.95640 1.00000
+ 367 4.98802 1.00000 4.98802 1.00000
+ 368 5.01557 1.00000 5.01557 1.00000
+ 369 5.03027 1.00000 5.03027 1.00000
+ 370 5.03947 1.00000 5.03947 1.00000
+ 371 5.10207 1.00000 5.10207 1.00000
+ 372 5.12511 1.00000 5.12511 1.00000
+ 373 5.17538 1.00000 5.17538 1.00000
+ 374 5.19791 1.00000 5.19791 1.00000
+ 375 5.25491 1.00000 5.25491 1.00000
+ 376 5.32182 1.00000 5.32182 1.00000
+ 377 5.43679 1.00000 5.43679 1.00000
+ 378 5.44420 1.00000 5.44420 1.00000
+ 379 5.56282 1.00000 5.56282 1.00000
+ 380 5.57378 1.00000 5.57378 1.00000
+ 381 5.68992 1.00000 5.68992 1.00000
+ 382 5.72562 1.00000 5.72562 1.00000
+ 383 5.72949 1.00000 5.72949 1.00000
+ 384 5.74432 1.00000 5.74432 1.00000
+ 385 7.77463 0.99816 7.77463 0.99816
+ 386 7.81627 0.99721 7.81627 0.99721
+ 387 7.84286 0.99636 7.84286 0.99636
+ 388 8.88275 0.00827 8.88275 0.00827
+ 389 11.72066 0.00000 11.72066 0.00000
+ 390 11.95356 0.00000 11.95356 0.00000
+ 391 12.50193 0.00000 12.50193 0.00000
+ 392 12.51798 0.00000 12.51798 0.00000
+ 393 12.53146 0.00000 12.53146 0.00000
+ 394 12.56187 0.00000 12.56187 0.00000
+ 395 12.57777 0.00000 12.57777 0.00000
+ 396 12.64676 0.00000 12.64676 0.00000
+ 397 12.64828 0.00000 12.64828 0.00000
+ 398 12.78362 0.00000 12.78362 0.00000
+ 399 12.84203 0.00000 12.84203 0.00000
+ 400 12.93165 0.00000 12.93165 0.00000
+ 401 13.17570 0.00000 13.17570 0.00000
+ 402 13.29028 0.00000 13.29028 0.00000
+ 403 13.31513 0.00000 13.31513 0.00000
+ 404 13.45612 0.00000 13.45612 0.00000
+ 405 13.95188 0.00000 13.95188 0.00000
+ 406 14.01291 0.00000 14.01291 0.00000
+ 407 14.04710 0.00000 14.04710 0.00000
+ 408 14.16846 0.00000 14.16846 0.00000
+ 409 14.17521 0.00000 14.17521 0.00000
+ 410 14.24258 0.00000 14.24258 0.00000
+ 411 14.41993 0.00000 14.41993 0.00000
+ 412 14.47686 0.00000 14.47686 0.00000
+ 413 14.47718 0.00000 14.47718 0.00000
+ 414 14.58602 0.00000 14.58602 0.00000
+ 415 14.67015 0.00000 14.67015 0.00000
+ 416 14.68745 0.00000 14.68745 0.00000
+ 417 14.81793 0.00000 14.81793 0.00000
+ 418 14.87720 0.00000 14.87720 0.00000
+ 419 14.92405 0.00000 14.92405 0.00000
+ 420 15.00033 0.00000 15.00033 0.00000
+ 421 15.11444 0.00000 15.11444 0.00000
+ 422 15.13839 0.00000 15.13839 0.00000
+ 423 15.16089 0.00000 15.16089 0.00000
+ 424 15.26680 0.00000 15.26680 0.00000
+ 425 15.32657 0.00000 15.32657 0.00000
+ 426 15.32667 0.00000 15.32667 0.00000
+ 427 15.43408 0.00000 15.43408 0.00000
+ 428 15.50027 0.00000 15.50027 0.00000
+ 429 15.51878 0.00000 15.51878 0.00000
+ 430 15.61252 0.00000 15.61252 0.00000
+ 431 15.65534 0.00000 15.65534 0.00000
+ 432 15.67050 0.00000 15.67050 0.00000
+ 433 15.78035 0.00000 15.78035 0.00000
+ 434 15.78721 0.00000 15.78721 0.00000
+ 435 15.87097 0.00000 15.87097 0.00000
+ 436 15.90570 0.00000 15.90570 0.00000
+ 437 15.91230 0.00000 15.91230 0.00000
+ 438 15.98821 0.00000 15.98821 0.00000
+ 439 16.23828 0.00000 16.23828 0.00000
+ 440 16.30594 0.00000 16.30594 0.00000
+ 441 16.31133 0.00000 16.31133 0.00000
+ 442 16.35451 0.00000 16.35451 0.00000
+ 443 16.49138 0.00000 16.49138 0.00000
+ 444 16.51593 0.00000 16.51593 0.00000
+ 445 16.56027 0.00000 16.56027 0.00000
+ 446 16.70331 0.00000 16.70331 0.00000
+ 447 16.70415 0.00000 16.70415 0.00000
+ 448 16.80199 0.00000 16.80199 0.00000
+ 449 16.86781 0.00000 16.86781 0.00000
+ 450 16.87018 0.00000 16.87018 0.00000
+ 451 16.90715 0.00000 16.90715 0.00000
+ 452 16.91157 0.00000 16.91157 0.00000
+ 453 16.94152 0.00000 16.94152 0.00000
+ 454 16.97272 0.00000 16.97272 0.00000
+ 455 17.05780 0.00000 17.05780 0.00000
+ 456 17.06563 0.00000 17.06563 0.00000
+ 457 17.11726 0.00000 17.11726 0.00000
+ 458 17.15794 0.00000 17.15794 0.00000
+ 459 17.15948 0.00000 17.15948 0.00000
+ 460 17.23968 0.00000 17.23968 0.00000
+ 461 17.28427 0.00000 17.28427 0.00000
+ 462 17.31069 0.00000 17.31069 0.00000
+ 463 17.35532 0.00000 17.35532 0.00000
+ 464 17.37144 0.00000 17.37144 0.00000
+ 465 17.40749 0.00000 17.40749 0.00000
+ 466 17.43628 0.00000 17.43628 0.00000
+ 467 17.47880 0.00000 17.47880 0.00000
+ 468 17.56609 0.00000 17.56609 0.00000
+ 469 17.64364 0.00000 17.64364 0.00000
+
+Fermi level: 8.40410
+
+Gap: 1.040 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02616 0.01896 0.07439
+ 1 Mg 0.05005 -0.00194 -0.05469
+ 2 Mg 0.00525 -0.10697 -0.05369
+ 3 Mg -0.01147 0.05110 0.03170
+ 4 Mg 0.04602 0.00538 -0.05554
+ 5 Mg 0.04073 0.00878 -0.05784
+ 6 Mg 0.01586 -0.10197 -0.00436
+ 7 Mg -0.06933 -0.01475 -0.04400
+ 8 Mg 0.08520 0.02564 0.05839
+ 9 Mg -0.01546 -0.00799 -0.08682
+ 10 Mg 0.05169 -0.01936 -0.01989
+ 11 Mg -0.03574 -0.01755 -0.06831
+ 12 Mg 0.12213 0.05784 -0.14970
+ 13 Mg 0.10685 -0.01212 -0.00375
+ 14 Mg -0.07107 -0.01493 0.00939
+ 15 Mg 0.01635 -0.02199 0.02220
+ 16 Mg 0.00487 0.06044 0.04713
+ 17 Mg 0.00198 -0.06433 -0.00882
+ 18 Mg -0.00213 -0.00272 -0.08366
+ 19 Mg -0.00702 0.03045 -0.00183
+ 20 Mg -0.06197 -0.01472 -0.05943
+ 21 Mg 0.00476 -0.20431 -0.05205
+ 22 Mg 0.02419 0.03157 0.02257
+ 23 Mg 0.00399 0.05772 0.02103
+ 24 Mg -0.20188 0.00313 0.02845
+ 25 Mg 0.08623 0.00024 0.15568
+ 26 Mg 0.02644 0.05974 -0.03860
+ 27 Mg -0.07029 -0.01057 0.00436
+ 28 Mg 0.01930 0.06169 0.03686
+ 29 Mg -0.07148 -0.02321 0.01260
+ 30 Mg -0.00177 0.01142 0.10577
+ 31 Mg -0.10808 0.05209 0.03611
+ 32 Mg -0.12434 0.02847 0.01424
+ 33 Mg -0.03877 -0.03441 0.02869
+ 34 Mg -0.00727 0.02620 0.04120
+ 35 Mg 0.01765 0.05526 0.01513
+ 36 Mg -0.05318 -0.03929 0.08530
+ 37 Mg -0.00737 0.06180 0.02135
+ 38 Mg 0.04461 0.02132 0.06432
+ 39 Mg -0.06204 0.04406 0.01036
+ 40 Mg 0.06481 0.08047 -0.05953
+ 41 Mg 0.00874 -0.06331 -0.01180
+ 42 Mg -0.02039 -0.11157 -0.03975
+ 43 Mg 0.06581 0.05933 -0.09013
+ 44 Mg 0.00205 0.06294 0.01500
+ 45 Mg -0.00045 0.05661 0.02338
+ 46 Mg 0.04825 -0.05598 0.06779
+ 47 Mg 0.02480 0.06417 0.06914
+ 48 O -0.02253 -0.04588 -0.05143
+ 49 O -0.03303 -0.00171 0.03083
+ 50 O -0.05937 0.02444 -0.01345
+ 51 O -0.06079 -0.01075 -0.00519
+ 52 O -0.04638 0.03192 0.01496
+ 53 O 0.02101 -0.00279 0.00935
+ 54 O 0.00630 0.08731 0.03449
+ 55 O -0.03004 0.02658 -0.03283
+ 56 O -0.05394 0.08609 0.01117
+ 57 O 0.02278 0.02863 -0.00958
+ 58 O -0.01029 0.08440 -0.00022
+ 59 O -0.06566 0.00376 -0.01571
+ 60 O 0.05797 -0.13426 0.06490
+ 61 O -0.00068 -0.06930 0.06326
+ 62 O 0.01728 0.06527 -0.00299
+ 63 O -0.00587 -0.00625 0.02316
+ 64 O -0.01215 0.02330 -0.00610
+ 65 O -0.00595 0.02465 -0.01710
+ 66 O -0.00920 -0.06372 -0.01389
+ 67 O 0.01441 0.09848 -0.02511
+ 68 O -0.00155 -0.01914 -0.00009
+ 69 O -0.01864 0.08210 0.00497
+ 70 O 0.00367 0.05630 0.03257
+ 71 O 0.04307 -0.02707 0.02985
+ 72 O -0.06281 -0.02861 -0.02771
+ 73 O 0.07351 -0.05707 0.02174
+ 74 O 0.03238 -0.01827 0.05513
+ 75 O 0.01073 0.07102 -0.00227
+ 76 O 0.00038 0.08590 0.03650
+ 77 O -0.01548 0.02176 -0.01097
+ 78 O 0.01365 0.03658 -0.05233
+ 79 O -0.03098 0.01983 0.02097
+ 80 O 0.09209 -0.08231 0.00347
+ 81 O 0.03780 -0.02093 -0.05398
+ 82 O 0.01461 0.01890 -0.06153
+ 83 O 0.00920 -0.03250 0.05116
+ 84 O 0.02578 0.04418 -0.02403
+ 85 O -0.02910 0.05859 0.02250
+ 86 O -0.07772 -0.10124 0.04603
+ 87 O 0.04222 0.01161 -0.01018
+ 88 O -0.02908 0.06449 0.01916
+ 89 O -0.02022 -0.10073 0.06525
+ 90 O 0.00990 -0.05953 -0.02350
+ 91 O 0.02649 0.00368 -0.05110
+ 92 O -0.05814 -0.03654 -0.00200
+ 93 O 0.10043 -0.07019 -0.05163
+ 94 O 0.01279 -0.01467 -0.06911
+ 95 O 0.00196 -0.09863 -0.02429
+ 96 O 0.01606 -0.03282 0.01969
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg Mgg OMg
+ O MO O O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg Mg
+ OMg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297028 0.151809 7.818018 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.585808 -2.141278 7.131087 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157219 5.248782 7.834415 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.443391 2.905323 7.074109 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.864660 0.132816 7.834272 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.720307 0.566169 6.404782 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.584584 -2.184438 7.126209 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.016500 -1.784076 5.714312 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.618686 -1.301185 4.282147 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.010747 5.233153 7.896499 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.653573 5.682989 6.435463 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.756757 2.899009 7.183152 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.873843 3.326632 5.716007 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.804078 3.792770 4.279288 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.443188 0.568544 6.410781 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.868964 0.935129 4.973438 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.728034 1.386893 3.544827 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.167187 -1.734744 5.696359 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.613647 -1.339425 4.262099 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004510 -0.827830 2.851795 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.628160 5.675483 6.451904 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.001839 6.116353 4.982969 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.649448 6.583996 3.549044 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.260526 3.322378 5.711180 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.747111 3.769747 4.268894 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.879224 4.218986 2.812220 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.000643 1.017520 4.989124 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443081 1.439013 3.554604 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.868933 1.825592 2.111162 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.162340 -0.831756 2.853699 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.607542 -0.417699 1.396708 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.008469 0.020462 -0.024233 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.179304 6.089673 4.982048 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.636814 6.577178 3.515353 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.015095 7.034332 2.078218 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.263741 4.207790 2.819558 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.757991 4.682383 1.371672 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.819255 5.068336 0.017131 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.006613 1.893392 2.130016 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.450616 2.329555 0.703913 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.704142 -0.422145 1.420395 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.151905 0.005794 0.011737 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156922 6.991847 2.140178 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.568887 7.391448 0.730315 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.872264 4.625350 1.463925 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.334658 5.078398 -0.022203 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.595654 2.305701 0.709488 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.715129 7.421659 0.681617 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.005992 4.335380 4.432058 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.317459 -0.143273 4.646501 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.314563 7.728060 3.919469 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.471815 4.951610 4.624274 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.126653 2.593490 3.907456 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.935789 -0.263471 4.702510 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.837521 0.294223 3.207791 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.884097 7.746795 3.886907 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.854777 8.188066 2.467325 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.269278 8.588921 1.097113 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.162140 5.123871 4.678519 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.894664 5.370890 3.166392 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.009347 2.139929 3.786101 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.709382 3.001114 2.494277 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.159717 3.462221 1.054580 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.851143 0.208356 3.163810 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.909413 0.683871 1.677359 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.854869 1.172637 0.354857 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.802499 8.262126 2.459549 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.883073 8.623536 1.046254 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.729721 6.498987 8.237037 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.077563 5.670932 2.889912 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.741425 5.842743 1.750178 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.035685 6.187747 0.468232 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.586607 3.019595 2.451455 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.028684 3.445664 1.041823 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.600577 1.268718 8.210691 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.327388 0.757856 1.760376 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.739043 1.175626 0.328379 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.303236 -1.001816 7.456666 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.446321 6.415986 8.204692 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.329411 6.856272 6.757467 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.773551 7.278814 5.349483 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.535255 5.815489 1.695243 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.888417 6.267811 0.236581 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.534573 4.021898 7.542159 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.560473 1.294152 8.151337 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.148567 1.717035 6.753608 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.580180 2.132620 5.357449 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.854632 -1.017350 7.501086 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.475072 -0.560502 6.067292 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.880571 6.830284 6.814689 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.539122 7.359017 5.408734 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.742447 4.070381 7.502515 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.417977 4.471472 6.084993 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.027414 1.701361 6.767437 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.608917 2.141977 5.319959 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.736837 -0.617447 6.069001 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.077881 4.556153 6.460941 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:04:27 101.000783 -3.30 -0.0000
+iter: 2 18:04:33 101.000118 -4.29 -3.51 -0.0000
+iter: 3 18:04:38 101.000123c -5.29 -3.52 -0.0000
+iter: 4 18:04:43 101.000835c -5.38 -3.53 -0.0000
+iter: 5 18:04:48 101.000821c -5.64 -3.93 -0.0000
+iter: 6 18:04:53 101.000795c -6.17 -4.15c -0.0000
+iter: 7 18:04:58 101.000814c -6.44 -4.33c -0.0000
+iter: 8 18:05:03 101.000839c -7.12 -4.42c -0.0000
+iter: 9 18:05:08 101.000828c -7.42c -4.84c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-7.919352, -4.881962, 2.771073) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1197.945891
+Potential: +1841.313400
+External: +0.000000
+XC: -552.608794
+Entropy (-ST): -0.015074
+Local: +10.249649
+SIC: +0.000000
+--------------------------
+Free energy: +100.993291
+Extrapolated: +101.000828
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.09079 1.00000 -67.09079 1.00000
+ 1 -66.94972 1.00000 -66.94972 1.00000
+ 2 -66.94827 1.00000 -66.94827 1.00000
+ 3 -66.94453 1.00000 -66.94453 1.00000
+ 4 -66.94290 1.00000 -66.94290 1.00000
+ 5 -66.93599 1.00000 -66.93599 1.00000
+ 6 -66.93349 1.00000 -66.93349 1.00000
+ 7 -66.92900 1.00000 -66.92900 1.00000
+ 8 -66.92858 1.00000 -66.92858 1.00000
+ 9 -66.92388 1.00000 -66.92388 1.00000
+ 10 -66.91029 1.00000 -66.91029 1.00000
+ 11 -66.90828 1.00000 -66.90828 1.00000
+ 12 -66.90652 1.00000 -66.90652 1.00000
+ 13 -66.90592 1.00000 -66.90592 1.00000
+ 14 -66.90334 1.00000 -66.90334 1.00000
+ 15 -66.90118 1.00000 -66.90118 1.00000
+ 16 -66.88069 1.00000 -66.88069 1.00000
+ 17 -66.87747 1.00000 -66.87747 1.00000
+ 18 -66.85484 1.00000 -66.85484 1.00000
+ 19 -66.85418 1.00000 -66.85418 1.00000
+ 20 -66.84529 1.00000 -66.84529 1.00000
+ 21 -66.84232 1.00000 -66.84232 1.00000
+ 22 -66.84126 1.00000 -66.84126 1.00000
+ 23 -66.83973 1.00000 -66.83973 1.00000
+ 24 -66.78924 1.00000 -66.78924 1.00000
+ 25 -66.78806 1.00000 -66.78806 1.00000
+ 26 -66.78147 1.00000 -66.78147 1.00000
+ 27 -66.77963 1.00000 -66.77963 1.00000
+ 28 -66.77538 1.00000 -66.77538 1.00000
+ 29 -66.76945 1.00000 -66.76945 1.00000
+ 30 -66.72541 1.00000 -66.72541 1.00000
+ 31 -66.72061 1.00000 -66.72061 1.00000
+ 32 -66.67610 1.00000 -66.67610 1.00000
+ 33 -66.67274 1.00000 -66.67274 1.00000
+ 34 -66.62629 1.00000 -66.62629 1.00000
+ 35 -66.62206 1.00000 -66.62206 1.00000
+ 36 -66.61019 1.00000 -66.61019 1.00000
+ 37 -66.60702 1.00000 -66.60702 1.00000
+ 38 -66.59792 1.00000 -66.59792 1.00000
+ 39 -66.59565 1.00000 -66.59565 1.00000
+ 40 -66.57618 1.00000 -66.57618 1.00000
+ 41 -66.57323 1.00000 -66.57323 1.00000
+ 42 -66.57135 1.00000 -66.57135 1.00000
+ 43 -66.56693 1.00000 -66.56693 1.00000
+ 44 -66.47415 1.00000 -66.47415 1.00000
+ 45 -66.43764 1.00000 -66.43764 1.00000
+ 46 -66.42429 1.00000 -66.42429 1.00000
+ 47 -66.42223 1.00000 -66.42223 1.00000
+ 48 -33.84083 1.00000 -33.84083 1.00000
+ 49 -33.82382 1.00000 -33.82382 1.00000
+ 50 -33.81582 1.00000 -33.81582 1.00000
+ 51 -33.71106 1.00000 -33.71106 1.00000
+ 52 -33.70504 1.00000 -33.70504 1.00000
+ 53 -33.70396 1.00000 -33.70396 1.00000
+ 54 -33.70036 1.00000 -33.70036 1.00000
+ 55 -33.69888 1.00000 -33.69888 1.00000
+ 56 -33.69726 1.00000 -33.69726 1.00000
+ 57 -33.69476 1.00000 -33.69476 1.00000
+ 58 -33.69398 1.00000 -33.69398 1.00000
+ 59 -33.69009 1.00000 -33.69009 1.00000
+ 60 -33.68949 1.00000 -33.68949 1.00000
+ 61 -33.68633 1.00000 -33.68633 1.00000
+ 62 -33.68356 1.00000 -33.68356 1.00000
+ 63 -33.68096 1.00000 -33.68096 1.00000
+ 64 -33.67830 1.00000 -33.67830 1.00000
+ 65 -33.67783 1.00000 -33.67783 1.00000
+ 66 -33.67560 1.00000 -33.67560 1.00000
+ 67 -33.67547 1.00000 -33.67547 1.00000
+ 68 -33.67463 1.00000 -33.67463 1.00000
+ 69 -33.66992 1.00000 -33.66992 1.00000
+ 70 -33.66823 1.00000 -33.66823 1.00000
+ 71 -33.66473 1.00000 -33.66473 1.00000
+ 72 -33.66424 1.00000 -33.66424 1.00000
+ 73 -33.66298 1.00000 -33.66298 1.00000
+ 74 -33.66146 1.00000 -33.66146 1.00000
+ 75 -33.65967 1.00000 -33.65967 1.00000
+ 76 -33.65857 1.00000 -33.65857 1.00000
+ 77 -33.65722 1.00000 -33.65722 1.00000
+ 78 -33.65555 1.00000 -33.65555 1.00000
+ 79 -33.65475 1.00000 -33.65475 1.00000
+ 80 -33.64843 1.00000 -33.64843 1.00000
+ 81 -33.64808 1.00000 -33.64808 1.00000
+ 82 -33.64493 1.00000 -33.64493 1.00000
+ 83 -33.64246 1.00000 -33.64246 1.00000
+ 84 -33.64177 1.00000 -33.64177 1.00000
+ 85 -33.64099 1.00000 -33.64099 1.00000
+ 86 -33.63815 1.00000 -33.63815 1.00000
+ 87 -33.63645 1.00000 -33.63645 1.00000
+ 88 -33.63463 1.00000 -33.63463 1.00000
+ 89 -33.63382 1.00000 -33.63382 1.00000
+ 90 -33.63185 1.00000 -33.63185 1.00000
+ 91 -33.63163 1.00000 -33.63163 1.00000
+ 92 -33.63008 1.00000 -33.63008 1.00000
+ 93 -33.62773 1.00000 -33.62773 1.00000
+ 94 -33.62574 1.00000 -33.62574 1.00000
+ 95 -33.62394 1.00000 -33.62394 1.00000
+ 96 -33.62107 1.00000 -33.62107 1.00000
+ 97 -33.62012 1.00000 -33.62012 1.00000
+ 98 -33.61509 1.00000 -33.61509 1.00000
+ 99 -33.61221 1.00000 -33.61221 1.00000
+ 100 -33.60502 1.00000 -33.60502 1.00000
+ 101 -33.60445 1.00000 -33.60445 1.00000
+ 102 -33.59937 1.00000 -33.59937 1.00000
+ 103 -33.59834 1.00000 -33.59834 1.00000
+ 104 -33.59637 1.00000 -33.59637 1.00000
+ 105 -33.59428 1.00000 -33.59428 1.00000
+ 106 -33.59133 1.00000 -33.59133 1.00000
+ 107 -33.59017 1.00000 -33.59017 1.00000
+ 108 -33.58942 1.00000 -33.58942 1.00000
+ 109 -33.58759 1.00000 -33.58759 1.00000
+ 110 -33.58682 1.00000 -33.58682 1.00000
+ 111 -33.58577 1.00000 -33.58577 1.00000
+ 112 -33.57921 1.00000 -33.57921 1.00000
+ 113 -33.57337 1.00000 -33.57337 1.00000
+ 114 -33.57038 1.00000 -33.57038 1.00000
+ 115 -33.56633 1.00000 -33.56633 1.00000
+ 116 -33.56305 1.00000 -33.56305 1.00000
+ 117 -33.55969 1.00000 -33.55969 1.00000
+ 118 -33.55515 1.00000 -33.55515 1.00000
+ 119 -33.55470 1.00000 -33.55470 1.00000
+ 120 -33.54436 1.00000 -33.54436 1.00000
+ 121 -33.53659 1.00000 -33.53659 1.00000
+ 122 -33.53365 1.00000 -33.53365 1.00000
+ 123 -33.53141 1.00000 -33.53141 1.00000
+ 124 -33.53031 1.00000 -33.53031 1.00000
+ 125 -33.53016 1.00000 -33.53016 1.00000
+ 126 -33.52789 1.00000 -33.52789 1.00000
+ 127 -33.52461 1.00000 -33.52461 1.00000
+ 128 -33.51932 1.00000 -33.51932 1.00000
+ 129 -33.51811 1.00000 -33.51811 1.00000
+ 130 -33.51431 1.00000 -33.51431 1.00000
+ 131 -33.51113 1.00000 -33.51113 1.00000
+ 132 -33.50331 1.00000 -33.50331 1.00000
+ 133 -33.50163 1.00000 -33.50163 1.00000
+ 134 -33.49865 1.00000 -33.49865 1.00000
+ 135 -33.49149 1.00000 -33.49149 1.00000
+ 136 -33.48232 1.00000 -33.48232 1.00000
+ 137 -33.47886 1.00000 -33.47886 1.00000
+ 138 -33.47087 1.00000 -33.47087 1.00000
+ 139 -33.46892 1.00000 -33.46892 1.00000
+ 140 -33.46548 1.00000 -33.46548 1.00000
+ 141 -33.46364 1.00000 -33.46364 1.00000
+ 142 -33.43713 1.00000 -33.43713 1.00000
+ 143 -33.43415 1.00000 -33.43415 1.00000
+ 144 -33.43244 1.00000 -33.43244 1.00000
+ 145 -33.42739 1.00000 -33.42739 1.00000
+ 146 -33.42371 1.00000 -33.42371 1.00000
+ 147 -33.41653 1.00000 -33.41653 1.00000
+ 148 -33.38314 1.00000 -33.38314 1.00000
+ 149 -33.37912 1.00000 -33.37912 1.00000
+ 150 -33.37559 1.00000 -33.37559 1.00000
+ 151 -33.37192 1.00000 -33.37192 1.00000
+ 152 -33.37125 1.00000 -33.37125 1.00000
+ 153 -33.36790 1.00000 -33.36790 1.00000
+ 154 -33.36720 1.00000 -33.36720 1.00000
+ 155 -33.36423 1.00000 -33.36423 1.00000
+ 156 -33.36191 1.00000 -33.36191 1.00000
+ 157 -33.35929 1.00000 -33.35929 1.00000
+ 158 -33.35754 1.00000 -33.35754 1.00000
+ 159 -33.34940 1.00000 -33.34940 1.00000
+ 160 -33.34620 1.00000 -33.34620 1.00000
+ 161 -33.33893 1.00000 -33.33893 1.00000
+ 162 -33.33371 1.00000 -33.33371 1.00000
+ 163 -33.33102 1.00000 -33.33102 1.00000
+ 164 -33.32834 1.00000 -33.32834 1.00000
+ 165 -33.32756 1.00000 -33.32756 1.00000
+ 166 -33.32583 1.00000 -33.32583 1.00000
+ 167 -33.32477 1.00000 -33.32477 1.00000
+ 168 -33.32014 1.00000 -33.32014 1.00000
+ 169 -33.31797 1.00000 -33.31797 1.00000
+ 170 -33.31671 1.00000 -33.31671 1.00000
+ 171 -33.31595 1.00000 -33.31595 1.00000
+ 172 -33.31253 1.00000 -33.31253 1.00000
+ 173 -33.30641 1.00000 -33.30641 1.00000
+ 174 -33.29097 1.00000 -33.29097 1.00000
+ 175 -33.28416 1.00000 -33.28416 1.00000
+ 176 -33.26903 1.00000 -33.26903 1.00000
+ 177 -33.26358 1.00000 -33.26358 1.00000
+ 178 -33.25907 1.00000 -33.25907 1.00000
+ 179 -33.25744 1.00000 -33.25744 1.00000
+ 180 -33.22797 1.00000 -33.22797 1.00000
+ 181 -33.22595 1.00000 -33.22595 1.00000
+ 182 -33.19589 1.00000 -33.19589 1.00000
+ 183 -33.19106 1.00000 -33.19106 1.00000
+ 184 -33.18459 1.00000 -33.18459 1.00000
+ 185 -33.17870 1.00000 -33.17870 1.00000
+ 186 -33.17749 1.00000 -33.17749 1.00000
+ 187 -33.17343 1.00000 -33.17343 1.00000
+ 188 -33.16037 1.00000 -33.16037 1.00000
+ 189 -33.11406 1.00000 -33.11406 1.00000
+ 190 -33.09155 1.00000 -33.09155 1.00000
+ 191 -33.08303 1.00000 -33.08303 1.00000
+ 192 -14.47715 1.00000 -14.47715 1.00000
+ 193 -14.00852 1.00000 -14.00852 1.00000
+ 194 -13.99201 1.00000 -13.99201 1.00000
+ 195 -13.94634 1.00000 -13.94634 1.00000
+ 196 -13.93875 1.00000 -13.93875 1.00000
+ 197 -13.92248 1.00000 -13.92248 1.00000
+ 198 -13.87433 1.00000 -13.87433 1.00000
+ 199 -13.86412 1.00000 -13.86412 1.00000
+ 200 -13.79057 1.00000 -13.79057 1.00000
+ 201 -13.78004 1.00000 -13.78004 1.00000
+ 202 -13.75655 1.00000 -13.75655 1.00000
+ 203 -13.65808 1.00000 -13.65808 1.00000
+ 204 -13.63230 1.00000 -13.63230 1.00000
+ 205 -13.60885 1.00000 -13.60885 1.00000
+ 206 -13.58911 1.00000 -13.58911 1.00000
+ 207 -13.55481 1.00000 -13.55481 1.00000
+ 208 -13.50700 1.00000 -13.50700 1.00000
+ 209 -13.49172 1.00000 -13.49172 1.00000
+ 210 -13.48989 1.00000 -13.48989 1.00000
+ 211 -13.46144 1.00000 -13.46144 1.00000
+ 212 -13.44734 1.00000 -13.44734 1.00000
+ 213 -13.43256 1.00000 -13.43256 1.00000
+ 214 -13.42084 1.00000 -13.42084 1.00000
+ 215 -13.41733 1.00000 -13.41733 1.00000
+ 216 -13.40469 1.00000 -13.40469 1.00000
+ 217 -13.40220 1.00000 -13.40220 1.00000
+ 218 -13.38098 1.00000 -13.38098 1.00000
+ 219 -13.36395 1.00000 -13.36395 1.00000
+ 220 -13.36251 1.00000 -13.36251 1.00000
+ 221 -13.33925 1.00000 -13.33925 1.00000
+ 222 -13.32886 1.00000 -13.32886 1.00000
+ 223 -13.30669 1.00000 -13.30669 1.00000
+ 224 -13.29647 1.00000 -13.29647 1.00000
+ 225 -13.29505 1.00000 -13.29505 1.00000
+ 226 -13.26590 1.00000 -13.26590 1.00000
+ 227 -13.25230 1.00000 -13.25230 1.00000
+ 228 -13.23957 1.00000 -13.23957 1.00000
+ 229 -13.23091 1.00000 -13.23091 1.00000
+ 230 -13.21920 1.00000 -13.21920 1.00000
+ 231 -13.19006 1.00000 -13.19006 1.00000
+ 232 -13.15895 1.00000 -13.15895 1.00000
+ 233 -13.13995 1.00000 -13.13995 1.00000
+ 234 -13.11394 1.00000 -13.11394 1.00000
+ 235 -13.10431 1.00000 -13.10431 1.00000
+ 236 -12.56775 1.00000 -12.56775 1.00000
+ 237 -12.16471 1.00000 -12.16471 1.00000
+ 238 -12.16391 1.00000 -12.16391 1.00000
+ 239 -12.15709 1.00000 -12.15709 1.00000
+ 240 -11.03471 1.00000 -11.03471 1.00000
+ 241 0.35429 1.00000 0.35429 1.00000
+ 242 0.36012 1.00000 0.36012 1.00000
+ 243 0.36454 1.00000 0.36454 1.00000
+ 244 0.37459 1.00000 0.37459 1.00000
+ 245 0.82962 1.00000 0.82962 1.00000
+ 246 0.83332 1.00000 0.83332 1.00000
+ 247 0.89459 1.00000 0.89459 1.00000
+ 248 1.19185 1.00000 1.19185 1.00000
+ 249 1.25809 1.00000 1.25809 1.00000
+ 250 1.26645 1.00000 1.26645 1.00000
+ 251 1.34797 1.00000 1.34797 1.00000
+ 252 1.36333 1.00000 1.36333 1.00000
+ 253 1.40573 1.00000 1.40573 1.00000
+ 254 1.41564 1.00000 1.41564 1.00000
+ 255 1.44362 1.00000 1.44362 1.00000
+ 256 1.46368 1.00000 1.46368 1.00000
+ 257 1.47025 1.00000 1.47025 1.00000
+ 258 1.48372 1.00000 1.48372 1.00000
+ 259 1.50609 1.00000 1.50609 1.00000
+ 260 1.51322 1.00000 1.51322 1.00000
+ 261 1.52236 1.00000 1.52236 1.00000
+ 262 1.55502 1.00000 1.55502 1.00000
+ 263 1.55780 1.00000 1.55780 1.00000
+ 264 1.59440 1.00000 1.59440 1.00000
+ 265 1.62134 1.00000 1.62134 1.00000
+ 266 1.63442 1.00000 1.63442 1.00000
+ 267 1.66970 1.00000 1.66970 1.00000
+ 268 1.71844 1.00000 1.71844 1.00000
+ 269 1.80382 1.00000 1.80382 1.00000
+ 270 1.80771 1.00000 1.80771 1.00000
+ 271 1.81443 1.00000 1.81443 1.00000
+ 272 1.83273 1.00000 1.83273 1.00000
+ 273 1.93074 1.00000 1.93074 1.00000
+ 274 1.95029 1.00000 1.95029 1.00000
+ 275 2.06804 1.00000 2.06804 1.00000
+ 276 2.08178 1.00000 2.08178 1.00000
+ 277 2.11466 1.00000 2.11466 1.00000
+ 278 2.17456 1.00000 2.17456 1.00000
+ 279 2.18968 1.00000 2.18968 1.00000
+ 280 2.22201 1.00000 2.22201 1.00000
+ 281 2.34876 1.00000 2.34876 1.00000
+ 282 2.39101 1.00000 2.39101 1.00000
+ 283 2.40896 1.00000 2.40896 1.00000
+ 284 2.43809 1.00000 2.43809 1.00000
+ 285 2.45569 1.00000 2.45569 1.00000
+ 286 2.46892 1.00000 2.46892 1.00000
+ 287 2.56269 1.00000 2.56269 1.00000
+ 288 2.61640 1.00000 2.61640 1.00000
+ 289 2.61827 1.00000 2.61827 1.00000
+ 290 2.62978 1.00000 2.62978 1.00000
+ 291 2.63769 1.00000 2.63769 1.00000
+ 292 2.68838 1.00000 2.68838 1.00000
+ 293 2.70525 1.00000 2.70525 1.00000
+ 294 2.81297 1.00000 2.81297 1.00000
+ 295 2.84320 1.00000 2.84320 1.00000
+ 296 2.90041 1.00000 2.90041 1.00000
+ 297 2.90877 1.00000 2.90877 1.00000
+ 298 3.00448 1.00000 3.00448 1.00000
+ 299 3.08479 1.00000 3.08479 1.00000
+ 300 3.09407 1.00000 3.09407 1.00000
+ 301 3.19186 1.00000 3.19186 1.00000
+ 302 3.22923 1.00000 3.22923 1.00000
+ 303 3.23832 1.00000 3.23832 1.00000
+ 304 3.33070 1.00000 3.33070 1.00000
+ 305 3.44188 1.00000 3.44188 1.00000
+ 306 3.47992 1.00000 3.47992 1.00000
+ 307 3.50603 1.00000 3.50603 1.00000
+ 308 3.53560 1.00000 3.53560 1.00000
+ 309 3.65092 1.00000 3.65092 1.00000
+ 310 3.66819 1.00000 3.66819 1.00000
+ 311 3.98764 1.00000 3.98764 1.00000
+ 312 3.99571 1.00000 3.99571 1.00000
+ 313 4.02288 1.00000 4.02288 1.00000
+ 314 4.02460 1.00000 4.02460 1.00000
+ 315 4.03638 1.00000 4.03638 1.00000
+ 316 4.03758 1.00000 4.03758 1.00000
+ 317 4.05772 1.00000 4.05772 1.00000
+ 318 4.06333 1.00000 4.06333 1.00000
+ 319 4.08171 1.00000 4.08171 1.00000
+ 320 4.09083 1.00000 4.09083 1.00000
+ 321 4.13907 1.00000 4.13907 1.00000
+ 322 4.15955 1.00000 4.15955 1.00000
+ 323 4.17847 1.00000 4.17847 1.00000
+ 324 4.20284 1.00000 4.20284 1.00000
+ 325 4.21477 1.00000 4.21477 1.00000
+ 326 4.22347 1.00000 4.22347 1.00000
+ 327 4.23124 1.00000 4.23124 1.00000
+ 328 4.23945 1.00000 4.23945 1.00000
+ 329 4.25054 1.00000 4.25054 1.00000
+ 330 4.26660 1.00000 4.26660 1.00000
+ 331 4.27631 1.00000 4.27631 1.00000
+ 332 4.30537 1.00000 4.30537 1.00000
+ 333 4.32021 1.00000 4.32021 1.00000
+ 334 4.32372 1.00000 4.32372 1.00000
+ 335 4.33498 1.00000 4.33498 1.00000
+ 336 4.34840 1.00000 4.34840 1.00000
+ 337 4.38765 1.00000 4.38765 1.00000
+ 338 4.41564 1.00000 4.41564 1.00000
+ 339 4.44173 1.00000 4.44173 1.00000
+ 340 4.45552 1.00000 4.45552 1.00000
+ 341 4.48491 1.00000 4.48491 1.00000
+ 342 4.50080 1.00000 4.50080 1.00000
+ 343 4.50716 1.00000 4.50716 1.00000
+ 344 4.51010 1.00000 4.51010 1.00000
+ 345 4.53833 1.00000 4.53833 1.00000
+ 346 4.55543 1.00000 4.55543 1.00000
+ 347 4.56495 1.00000 4.56495 1.00000
+ 348 4.58517 1.00000 4.58517 1.00000
+ 349 4.59942 1.00000 4.59942 1.00000
+ 350 4.60872 1.00000 4.60872 1.00000
+ 351 4.64482 1.00000 4.64482 1.00000
+ 352 4.65851 1.00000 4.65851 1.00000
+ 353 4.66932 1.00000 4.66932 1.00000
+ 354 4.70859 1.00000 4.70859 1.00000
+ 355 4.72737 1.00000 4.72737 1.00000
+ 356 4.74428 1.00000 4.74428 1.00000
+ 357 4.76218 1.00000 4.76218 1.00000
+ 358 4.77445 1.00000 4.77445 1.00000
+ 359 4.79111 1.00000 4.79111 1.00000
+ 360 4.79686 1.00000 4.79686 1.00000
+ 361 4.81645 1.00000 4.81645 1.00000
+ 362 4.81919 1.00000 4.81919 1.00000
+ 363 4.84519 1.00000 4.84519 1.00000
+ 364 4.86330 1.00000 4.86330 1.00000
+ 365 4.93968 1.00000 4.93968 1.00000
+ 366 4.95459 1.00000 4.95459 1.00000
+ 367 4.98317 1.00000 4.98317 1.00000
+ 368 5.01587 1.00000 5.01587 1.00000
+ 369 5.03898 1.00000 5.03898 1.00000
+ 370 5.04190 1.00000 5.04190 1.00000
+ 371 5.10565 1.00000 5.10565 1.00000
+ 372 5.12503 1.00000 5.12503 1.00000
+ 373 5.18206 1.00000 5.18206 1.00000
+ 374 5.20355 1.00000 5.20355 1.00000
+ 375 5.25868 1.00000 5.25868 1.00000
+ 376 5.29995 1.00000 5.29995 1.00000
+ 377 5.42673 1.00000 5.42673 1.00000
+ 378 5.42725 1.00000 5.42725 1.00000
+ 379 5.54717 1.00000 5.54717 1.00000
+ 380 5.56437 1.00000 5.56437 1.00000
+ 381 5.67014 1.00000 5.67014 1.00000
+ 382 5.69868 1.00000 5.69868 1.00000
+ 383 5.70767 1.00000 5.70767 1.00000
+ 384 5.72761 1.00000 5.72761 1.00000
+ 385 7.68327 0.99892 7.68327 0.99892
+ 386 7.73315 0.99822 7.73315 0.99822
+ 387 7.77756 0.99723 7.77756 0.99723
+ 388 8.88352 0.00563 8.88352 0.00563
+ 389 11.71738 0.00000 11.71738 0.00000
+ 390 11.95673 0.00000 11.95673 0.00000
+ 391 12.49996 0.00000 12.49996 0.00000
+ 392 12.51213 0.00000 12.51213 0.00000
+ 393 12.51570 0.00000 12.51570 0.00000
+ 394 12.56229 0.00000 12.56229 0.00000
+ 395 12.57331 0.00000 12.57331 0.00000
+ 396 12.64303 0.00000 12.64303 0.00000
+ 397 12.65035 0.00000 12.65035 0.00000
+ 398 12.78518 0.00000 12.78518 0.00000
+ 399 12.84365 0.00000 12.84365 0.00000
+ 400 12.92932 0.00000 12.92932 0.00000
+ 401 13.16483 0.00000 13.16483 0.00000
+ 402 13.30010 0.00000 13.30010 0.00000
+ 403 13.32031 0.00000 13.32031 0.00000
+ 404 13.45231 0.00000 13.45231 0.00000
+ 405 13.94211 0.00000 13.94211 0.00000
+ 406 14.01765 0.00000 14.01765 0.00000
+ 407 14.04984 0.00000 14.04984 0.00000
+ 408 14.16945 0.00000 14.16945 0.00000
+ 409 14.18187 0.00000 14.18187 0.00000
+ 410 14.24806 0.00000 14.24806 0.00000
+ 411 14.42333 0.00000 14.42333 0.00000
+ 412 14.47134 0.00000 14.47134 0.00000
+ 413 14.47258 0.00000 14.47258 0.00000
+ 414 14.58231 0.00000 14.58231 0.00000
+ 415 14.65919 0.00000 14.65919 0.00000
+ 416 14.68220 0.00000 14.68220 0.00000
+ 417 14.81700 0.00000 14.81700 0.00000
+ 418 14.85998 0.00000 14.85998 0.00000
+ 419 14.91939 0.00000 14.91939 0.00000
+ 420 14.98690 0.00000 14.98690 0.00000
+ 421 15.11143 0.00000 15.11143 0.00000
+ 422 15.13956 0.00000 15.13956 0.00000
+ 423 15.16644 0.00000 15.16644 0.00000
+ 424 15.26375 0.00000 15.26375 0.00000
+ 425 15.31624 0.00000 15.31624 0.00000
+ 426 15.32889 0.00000 15.32889 0.00000
+ 427 15.42610 0.00000 15.42610 0.00000
+ 428 15.49492 0.00000 15.49492 0.00000
+ 429 15.50129 0.00000 15.50129 0.00000
+ 430 15.59424 0.00000 15.59424 0.00000
+ 431 15.66703 0.00000 15.66703 0.00000
+ 432 15.67412 0.00000 15.67412 0.00000
+ 433 15.77917 0.00000 15.77917 0.00000
+ 434 15.79684 0.00000 15.79684 0.00000
+ 435 15.87697 0.00000 15.87697 0.00000
+ 436 15.91306 0.00000 15.91306 0.00000
+ 437 15.91617 0.00000 15.91617 0.00000
+ 438 15.99604 0.00000 15.99604 0.00000
+ 439 16.22020 0.00000 16.22020 0.00000
+ 440 16.30637 0.00000 16.30637 0.00000
+ 441 16.30720 0.00000 16.30720 0.00000
+ 442 16.35362 0.00000 16.35362 0.00000
+ 443 16.48644 0.00000 16.48644 0.00000
+ 444 16.51395 0.00000 16.51395 0.00000
+ 445 16.56637 0.00000 16.56637 0.00000
+ 446 16.69845 0.00000 16.69845 0.00000
+ 447 16.70887 0.00000 16.70887 0.00000
+ 448 16.80189 0.00000 16.80189 0.00000
+ 449 16.86596 0.00000 16.86596 0.00000
+ 450 16.86779 0.00000 16.86779 0.00000
+ 451 16.89936 0.00000 16.89936 0.00000
+ 452 16.90047 0.00000 16.90047 0.00000
+ 453 16.95679 0.00000 16.95679 0.00000
+ 454 16.96428 0.00000 16.96428 0.00000
+ 455 17.05805 0.00000 17.05805 0.00000
+ 456 17.06890 0.00000 17.06890 0.00000
+ 457 17.11020 0.00000 17.11020 0.00000
+ 458 17.16177 0.00000 17.16177 0.00000
+ 459 17.17093 0.00000 17.17093 0.00000
+ 460 17.23623 0.00000 17.23623 0.00000
+ 461 17.27705 0.00000 17.27705 0.00000
+ 462 17.29221 0.00000 17.29221 0.00000
+ 463 17.36044 0.00000 17.36044 0.00000
+ 464 17.36954 0.00000 17.36954 0.00000
+ 465 17.40772 0.00000 17.40772 0.00000
+ 466 17.43270 0.00000 17.43270 0.00000
+ 467 17.47893 0.00000 17.47893 0.00000
+ 468 17.57765 0.00000 17.57765 0.00000
+ 469 17.63765 0.00000 17.63765 0.00000
+
+Fermi level: 8.36614
+
+Gap: 1.106 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02858 0.01783 0.03697
+ 1 Mg 0.03207 -0.02122 -0.03730
+ 2 Mg -0.00373 -0.07161 -0.04764
+ 3 Mg -0.01638 0.02398 0.05344
+ 4 Mg 0.04959 -0.00674 -0.02611
+ 5 Mg 0.03511 0.01351 -0.03407
+ 6 Mg 0.00915 -0.07574 -0.00806
+ 7 Mg -0.04066 0.01310 -0.03680
+ 8 Mg 0.07015 0.03019 0.02503
+ 9 Mg -0.04247 0.01896 0.01307
+ 10 Mg 0.01818 0.01060 0.05532
+ 11 Mg 0.00816 -0.10587 -0.01568
+ 12 Mg 0.08465 -0.02644 -0.07691
+ 13 Mg 0.03245 -0.05564 -0.02256
+ 14 Mg -0.04538 -0.02316 0.02668
+ 15 Mg 0.07164 -0.11048 0.09695
+ 16 Mg -0.07251 0.00451 0.02453
+ 17 Mg 0.01342 -0.03143 0.00017
+ 18 Mg -0.01726 0.01732 -0.05221
+ 19 Mg -0.01746 0.04013 -0.01608
+ 20 Mg 0.02676 0.03143 -0.02374
+ 21 Mg 0.00053 -0.11199 -0.03118
+ 22 Mg -0.01684 0.09849 -0.03994
+ 23 Mg 0.02298 0.03819 0.01512
+ 24 Mg -0.10145 -0.05787 0.02513
+ 25 Mg 0.01635 -0.00703 0.02676
+ 26 Mg -0.00342 0.04363 -0.02687
+ 27 Mg -0.05060 -0.00172 0.01370
+ 28 Mg 0.05332 0.02490 -0.04740
+ 29 Mg -0.04356 -0.03426 0.00469
+ 30 Mg -0.02366 0.01423 0.07644
+ 31 Mg -0.06633 0.04270 0.03284
+ 32 Mg -0.10002 0.03892 0.00994
+ 33 Mg 0.03238 0.01313 0.04521
+ 34 Mg -0.05542 0.09212 -0.01786
+ 35 Mg 0.04490 0.03350 0.01909
+ 36 Mg -0.02083 -0.06364 0.00787
+ 37 Mg -0.03629 0.05602 -0.00175
+ 38 Mg 0.01216 0.01416 0.04628
+ 39 Mg -0.03353 0.03771 -0.01017
+ 40 Mg 0.04338 0.06119 -0.02832
+ 41 Mg 0.00165 -0.03341 0.00770
+ 42 Mg -0.01990 -0.07444 -0.03883
+ 43 Mg 0.04678 0.06262 -0.07122
+ 44 Mg -0.00062 0.06134 -0.02233
+ 45 Mg -0.01028 0.03153 0.03250
+ 46 Mg 0.02878 -0.02732 0.04190
+ 47 Mg 0.02062 0.06933 0.06265
+ 48 O -0.01013 -0.02501 -0.02368
+ 49 O -0.06062 -0.00146 0.01957
+ 50 O -0.07113 -0.00808 -0.02378
+ 51 O -0.09451 -0.03318 -0.01115
+ 52 O -0.02840 0.07850 0.02813
+ 53 O 0.04341 -0.06062 0.00675
+ 54 O 0.05383 0.07134 0.03038
+ 55 O -0.01428 0.00326 -0.01268
+ 56 O -0.03711 0.03670 0.04241
+ 57 O 0.06882 0.00378 -0.04523
+ 58 O 0.11887 0.00797 -0.02990
+ 59 O -0.08288 0.01748 -0.04073
+ 60 O 0.05389 0.01812 0.10412
+ 61 O 0.03922 -0.00655 0.05476
+ 62 O 0.01661 0.08329 0.00526
+ 63 O -0.00503 -0.06982 0.03261
+ 64 O -0.01547 -0.01565 -0.02588
+ 65 O 0.01329 0.02186 -0.02881
+ 66 O -0.04815 0.00468 -0.02127
+ 67 O 0.04410 0.05117 -0.00119
+ 68 O 0.02215 0.00018 0.04717
+ 69 O -0.08798 -0.02741 0.08452
+ 70 O 0.02258 0.04347 0.06173
+ 71 O 0.02426 -0.03028 0.06408
+ 72 O -0.05753 0.00418 0.03041
+ 73 O 0.02934 -0.00801 0.05924
+ 74 O 0.02291 0.02870 0.05256
+ 75 O -0.01318 0.04763 0.01522
+ 76 O -0.02231 0.05785 0.07153
+ 77 O -0.03499 0.01252 -0.00161
+ 78 O 0.01885 0.00742 -0.07308
+ 79 O -0.07713 -0.02050 0.03619
+ 80 O 0.03173 -0.09528 -0.02437
+ 81 O 0.06867 -0.01312 -0.05775
+ 82 O -0.00058 0.03274 -0.08669
+ 83 O 0.04799 -0.02566 0.05337
+ 84 O 0.01506 0.08545 0.00509
+ 85 O -0.02693 0.07752 0.02928
+ 86 O -0.07903 -0.05371 0.02490
+ 87 O 0.04731 0.01746 -0.03832
+ 88 O 0.00512 0.05015 0.00535
+ 89 O -0.00994 -0.10201 -0.00143
+ 90 O 0.00473 0.01486 -0.05021
+ 91 O 0.04415 -0.01012 -0.08525
+ 92 O -0.07962 -0.03755 0.02358
+ 93 O 0.07012 -0.02751 -0.05763
+ 94 O 0.04998 0.02349 -0.02895
+ 95 O -0.02106 -0.10566 -0.06891
+ 96 O -0.05024 -0.06361 -0.10981
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg Mgg OMg
+ O MO O O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg Mg
+ OMg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296188 0.153091 7.819961 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.584625 -2.138933 7.130500 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157148 5.246995 7.833032 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.443193 2.906170 7.072688 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.866751 0.132103 7.832735 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718944 0.566392 6.403266 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.585005 -2.188136 7.125754 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.018664 -1.787067 5.714280 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.618496 -1.299441 4.284605 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.010577 5.232557 7.894754 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.653781 5.682361 6.435166 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.756474 2.898223 7.182462 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.870546 3.326504 5.712840 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.806584 3.793238 4.279668 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.441008 0.567082 6.411612 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.869889 0.931495 4.973965 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.727244 1.387753 3.546640 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.167708 -1.736106 5.696424 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.615244 -1.341756 4.259875 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004992 -0.825577 2.851694 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.626915 5.674744 6.450838 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.001810 6.110863 4.981428 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.650643 6.586722 3.549821 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.258089 3.322639 5.711882 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.742698 3.768321 4.269937 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.878157 4.219207 2.814178 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.000397 1.019836 4.988382 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.441126 1.438656 3.554967 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.869683 1.826385 2.112911 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.160577 -0.829942 2.854748 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.609012 -0.415718 1.398419 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.005691 0.024025 -0.024630 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.173937 6.090757 4.982818 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.636768 6.576579 3.514933 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.015333 7.037295 2.078262 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.262134 4.208281 2.819123 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.756939 4.682223 1.374034 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.817889 5.068518 0.019326 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.007549 1.894657 2.131921 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.449441 2.331681 0.703689 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.704010 -0.418180 1.418529 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152099 0.004376 0.012011 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156150 6.989884 2.139233 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.571836 7.393882 0.726527 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.873152 4.625431 1.466334 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.336326 5.079353 -0.023735 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.597300 2.303504 0.711684 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.715871 7.425072 0.684215 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.007013 4.332636 4.429602 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.316510 -0.143637 4.648357 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.312871 7.730193 3.918932 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.467930 4.951446 4.623918 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.123328 2.594412 3.907963 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.936559 -0.264313 4.704180 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.836439 0.297973 3.209418 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.886057 7.747596 3.884420 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.851568 8.194280 2.466806 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.269174 8.590645 1.098024 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.162299 5.128424 4.678435 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.891825 5.370423 3.168111 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.012107 2.133786 3.789302 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.710043 2.996985 2.498602 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.160714 3.464618 1.054068 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.853016 0.208044 3.163969 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.909984 0.686152 1.677583 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.854236 1.173630 0.354153 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.804752 8.260113 2.457907 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.883480 8.630270 1.044255 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.728830 6.498512 8.235755 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.076323 5.675243 2.890443 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.740812 5.845718 1.752777 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.039078 6.186775 0.468715 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.582421 3.018244 2.449984 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.033173 3.442162 1.044014 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.603034 1.266332 8.214502 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.328640 0.761731 1.759816 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.739798 1.179670 0.328886 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.302827 -1.000837 7.455881 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.446346 6.418382 8.203330 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.329598 6.858077 6.758287 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.778945 7.273661 5.349434 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.534892 5.814745 1.692032 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.891150 6.268354 0.235173 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.533449 4.020189 7.545257 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.558657 1.295946 8.149054 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.146949 1.719032 6.754532 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.575079 2.127795 5.359739 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.852588 -1.017173 7.501286 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.477333 -0.557183 6.068623 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.881879 6.824023 6.818328 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.541131 7.356315 5.409505 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.740863 4.071125 7.499251 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.420363 4.470426 6.082810 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.033003 1.698391 6.763879 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.607876 2.141585 5.315626 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.737635 -0.623680 6.068638 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.077966 4.555081 6.460790 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:05:17 100.986056 -3.62 -0.0000
+iter: 2 18:05:22 100.985795 -4.62 -3.70 -0.0000
+iter: 3 18:05:27 100.985848c -5.64 -3.70 -0.0000
+iter: 4 18:05:32 100.986496c -5.62 -3.71 -0.0000
+iter: 5 18:05:38 100.986561c -6.03 -4.09c -0.0000
+iter: 6 18:05:44 100.986324c -6.36 -4.28c +0.0000
+iter: 7 18:05:49 100.986448c -6.95 -4.63c +0.0000
+iter: 8 18:05:55 100.986444c -7.28 -4.57c +0.0000
+iter: 9 18:06:00 100.986394c -7.57c -5.04c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-7.981673, -5.040324, 2.708377) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1197.623264
+Potential: +1841.070428
+External: +0.000000
+XC: -552.667896
+Entropy (-ST): -0.013282
+Local: +10.213767
+SIC: +0.000000
+--------------------------
+Free energy: +100.979752
+Extrapolated: +100.986394
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.09428 1.00000 -67.09428 1.00000
+ 1 -66.95148 1.00000 -66.95148 1.00000
+ 2 -66.94733 1.00000 -66.94733 1.00000
+ 3 -66.94369 1.00000 -66.94369 1.00000
+ 4 -66.93791 1.00000 -66.93791 1.00000
+ 5 -66.93718 1.00000 -66.93718 1.00000
+ 6 -66.93389 1.00000 -66.93389 1.00000
+ 7 -66.93230 1.00000 -66.93230 1.00000
+ 8 -66.92552 1.00000 -66.92552 1.00000
+ 9 -66.91904 1.00000 -66.91904 1.00000
+ 10 -66.90203 1.00000 -66.90203 1.00000
+ 11 -66.89919 1.00000 -66.89919 1.00000
+ 12 -66.89626 1.00000 -66.89626 1.00000
+ 13 -66.89481 1.00000 -66.89481 1.00000
+ 14 -66.89317 1.00000 -66.89317 1.00000
+ 15 -66.89030 1.00000 -66.89030 1.00000
+ 16 -66.88624 1.00000 -66.88624 1.00000
+ 17 -66.88328 1.00000 -66.88328 1.00000
+ 18 -66.85795 1.00000 -66.85795 1.00000
+ 19 -66.85730 1.00000 -66.85730 1.00000
+ 20 -66.84891 1.00000 -66.84891 1.00000
+ 21 -66.84551 1.00000 -66.84551 1.00000
+ 22 -66.84259 1.00000 -66.84259 1.00000
+ 23 -66.84122 1.00000 -66.84122 1.00000
+ 24 -66.78529 1.00000 -66.78529 1.00000
+ 25 -66.78423 1.00000 -66.78423 1.00000
+ 26 -66.77635 1.00000 -66.77635 1.00000
+ 27 -66.77508 1.00000 -66.77508 1.00000
+ 28 -66.77360 1.00000 -66.77360 1.00000
+ 29 -66.77041 1.00000 -66.77041 1.00000
+ 30 -66.72990 1.00000 -66.72990 1.00000
+ 31 -66.72511 1.00000 -66.72511 1.00000
+ 32 -66.68197 1.00000 -66.68197 1.00000
+ 33 -66.67748 1.00000 -66.67748 1.00000
+ 34 -66.63188 1.00000 -66.63188 1.00000
+ 35 -66.62757 1.00000 -66.62757 1.00000
+ 36 -66.60993 1.00000 -66.60993 1.00000
+ 37 -66.60693 1.00000 -66.60693 1.00000
+ 38 -66.59383 1.00000 -66.59383 1.00000
+ 39 -66.57973 1.00000 -66.57973 1.00000
+ 40 -66.56727 1.00000 -66.56727 1.00000
+ 41 -66.56577 1.00000 -66.56577 1.00000
+ 42 -66.56302 1.00000 -66.56302 1.00000
+ 43 -66.56283 1.00000 -66.56283 1.00000
+ 44 -66.49454 1.00000 -66.49454 1.00000
+ 45 -66.45449 1.00000 -66.45449 1.00000
+ 46 -66.43663 1.00000 -66.43663 1.00000
+ 47 -66.43436 1.00000 -66.43436 1.00000
+ 48 -33.84472 1.00000 -33.84472 1.00000
+ 49 -33.82698 1.00000 -33.82698 1.00000
+ 50 -33.81914 1.00000 -33.81914 1.00000
+ 51 -33.70732 1.00000 -33.70732 1.00000
+ 52 -33.70216 1.00000 -33.70216 1.00000
+ 53 -33.70101 1.00000 -33.70101 1.00000
+ 54 -33.70016 1.00000 -33.70016 1.00000
+ 55 -33.69964 1.00000 -33.69964 1.00000
+ 56 -33.69696 1.00000 -33.69696 1.00000
+ 57 -33.69209 1.00000 -33.69209 1.00000
+ 58 -33.69142 1.00000 -33.69142 1.00000
+ 59 -33.69123 1.00000 -33.69123 1.00000
+ 60 -33.68787 1.00000 -33.68787 1.00000
+ 61 -33.68533 1.00000 -33.68533 1.00000
+ 62 -33.68362 1.00000 -33.68362 1.00000
+ 63 -33.68311 1.00000 -33.68311 1.00000
+ 64 -33.67821 1.00000 -33.67821 1.00000
+ 65 -33.67622 1.00000 -33.67622 1.00000
+ 66 -33.67295 1.00000 -33.67295 1.00000
+ 67 -33.67133 1.00000 -33.67133 1.00000
+ 68 -33.67034 1.00000 -33.67034 1.00000
+ 69 -33.66890 1.00000 -33.66890 1.00000
+ 70 -33.66530 1.00000 -33.66530 1.00000
+ 71 -33.66405 1.00000 -33.66405 1.00000
+ 72 -33.66159 1.00000 -33.66159 1.00000
+ 73 -33.65896 1.00000 -33.65896 1.00000
+ 74 -33.65455 1.00000 -33.65455 1.00000
+ 75 -33.65328 1.00000 -33.65328 1.00000
+ 76 -33.65239 1.00000 -33.65239 1.00000
+ 77 -33.65132 1.00000 -33.65132 1.00000
+ 78 -33.64978 1.00000 -33.64978 1.00000
+ 79 -33.64966 1.00000 -33.64966 1.00000
+ 80 -33.64715 1.00000 -33.64715 1.00000
+ 81 -33.64615 1.00000 -33.64615 1.00000
+ 82 -33.64256 1.00000 -33.64256 1.00000
+ 83 -33.63879 1.00000 -33.63879 1.00000
+ 84 -33.63527 1.00000 -33.63527 1.00000
+ 85 -33.63461 1.00000 -33.63461 1.00000
+ 86 -33.63305 1.00000 -33.63305 1.00000
+ 87 -33.63109 1.00000 -33.63109 1.00000
+ 88 -33.63015 1.00000 -33.63015 1.00000
+ 89 -33.62855 1.00000 -33.62855 1.00000
+ 90 -33.62734 1.00000 -33.62734 1.00000
+ 91 -33.62689 1.00000 -33.62689 1.00000
+ 92 -33.62591 1.00000 -33.62591 1.00000
+ 93 -33.62336 1.00000 -33.62336 1.00000
+ 94 -33.62230 1.00000 -33.62230 1.00000
+ 95 -33.61645 1.00000 -33.61645 1.00000
+ 96 -33.61559 1.00000 -33.61559 1.00000
+ 97 -33.61347 1.00000 -33.61347 1.00000
+ 98 -33.61074 1.00000 -33.61074 1.00000
+ 99 -33.60683 1.00000 -33.60683 1.00000
+ 100 -33.60626 1.00000 -33.60626 1.00000
+ 101 -33.60518 1.00000 -33.60518 1.00000
+ 102 -33.60214 1.00000 -33.60214 1.00000
+ 103 -33.60102 1.00000 -33.60102 1.00000
+ 104 -33.59988 1.00000 -33.59988 1.00000
+ 105 -33.59715 1.00000 -33.59715 1.00000
+ 106 -33.59306 1.00000 -33.59306 1.00000
+ 107 -33.59250 1.00000 -33.59250 1.00000
+ 108 -33.59134 1.00000 -33.59134 1.00000
+ 109 -33.58906 1.00000 -33.58906 1.00000
+ 110 -33.58849 1.00000 -33.58849 1.00000
+ 111 -33.58722 1.00000 -33.58722 1.00000
+ 112 -33.58198 1.00000 -33.58198 1.00000
+ 113 -33.57604 1.00000 -33.57604 1.00000
+ 114 -33.57354 1.00000 -33.57354 1.00000
+ 115 -33.56899 1.00000 -33.56899 1.00000
+ 116 -33.56573 1.00000 -33.56573 1.00000
+ 117 -33.56184 1.00000 -33.56184 1.00000
+ 118 -33.55732 1.00000 -33.55732 1.00000
+ 119 -33.55673 1.00000 -33.55673 1.00000
+ 120 -33.54137 1.00000 -33.54137 1.00000
+ 121 -33.53361 1.00000 -33.53361 1.00000
+ 122 -33.52838 1.00000 -33.52838 1.00000
+ 123 -33.52803 1.00000 -33.52803 1.00000
+ 124 -33.52644 1.00000 -33.52644 1.00000
+ 125 -33.52553 1.00000 -33.52553 1.00000
+ 126 -33.52495 1.00000 -33.52495 1.00000
+ 127 -33.52314 1.00000 -33.52314 1.00000
+ 128 -33.51605 1.00000 -33.51605 1.00000
+ 129 -33.51450 1.00000 -33.51450 1.00000
+ 130 -33.51023 1.00000 -33.51023 1.00000
+ 131 -33.50881 1.00000 -33.50881 1.00000
+ 132 -33.50161 1.00000 -33.50161 1.00000
+ 133 -33.49799 1.00000 -33.49799 1.00000
+ 134 -33.49652 1.00000 -33.49652 1.00000
+ 135 -33.49177 1.00000 -33.49177 1.00000
+ 136 -33.47937 1.00000 -33.47937 1.00000
+ 137 -33.47811 1.00000 -33.47811 1.00000
+ 138 -33.47520 1.00000 -33.47520 1.00000
+ 139 -33.47240 1.00000 -33.47240 1.00000
+ 140 -33.46956 1.00000 -33.46956 1.00000
+ 141 -33.46718 1.00000 -33.46718 1.00000
+ 142 -33.44079 1.00000 -33.44079 1.00000
+ 143 -33.43887 1.00000 -33.43887 1.00000
+ 144 -33.43611 1.00000 -33.43611 1.00000
+ 145 -33.43337 1.00000 -33.43337 1.00000
+ 146 -33.42872 1.00000 -33.42872 1.00000
+ 147 -33.42121 1.00000 -33.42121 1.00000
+ 148 -33.38909 1.00000 -33.38909 1.00000
+ 149 -33.38486 1.00000 -33.38486 1.00000
+ 150 -33.37996 1.00000 -33.37996 1.00000
+ 151 -33.37725 1.00000 -33.37725 1.00000
+ 152 -33.37593 1.00000 -33.37593 1.00000
+ 153 -33.37233 1.00000 -33.37233 1.00000
+ 154 -33.36699 1.00000 -33.36699 1.00000
+ 155 -33.36362 1.00000 -33.36362 1.00000
+ 156 -33.36180 1.00000 -33.36180 1.00000
+ 157 -33.35715 1.00000 -33.35715 1.00000
+ 158 -33.34738 1.00000 -33.34738 1.00000
+ 159 -33.34613 1.00000 -33.34613 1.00000
+ 160 -33.33125 1.00000 -33.33125 1.00000
+ 161 -33.33119 1.00000 -33.33119 1.00000
+ 162 -33.33048 1.00000 -33.33048 1.00000
+ 163 -33.32760 1.00000 -33.32760 1.00000
+ 164 -33.32580 1.00000 -33.32580 1.00000
+ 165 -33.32254 1.00000 -33.32254 1.00000
+ 166 -33.32106 1.00000 -33.32106 1.00000
+ 167 -33.31788 1.00000 -33.31788 1.00000
+ 168 -33.31731 1.00000 -33.31731 1.00000
+ 169 -33.31553 1.00000 -33.31553 1.00000
+ 170 -33.31423 1.00000 -33.31423 1.00000
+ 171 -33.31063 1.00000 -33.31063 1.00000
+ 172 -33.30759 1.00000 -33.30759 1.00000
+ 173 -33.29269 1.00000 -33.29269 1.00000
+ 174 -33.29128 1.00000 -33.29128 1.00000
+ 175 -33.28321 1.00000 -33.28321 1.00000
+ 176 -33.26119 1.00000 -33.26119 1.00000
+ 177 -33.25644 1.00000 -33.25644 1.00000
+ 178 -33.25569 1.00000 -33.25569 1.00000
+ 179 -33.24760 1.00000 -33.24760 1.00000
+ 180 -33.24722 1.00000 -33.24722 1.00000
+ 181 -33.24316 1.00000 -33.24316 1.00000
+ 182 -33.21189 1.00000 -33.21189 1.00000
+ 183 -33.20688 1.00000 -33.20688 1.00000
+ 184 -33.19666 1.00000 -33.19666 1.00000
+ 185 -33.19080 1.00000 -33.19080 1.00000
+ 186 -33.18997 1.00000 -33.18997 1.00000
+ 187 -33.18474 1.00000 -33.18474 1.00000
+ 188 -33.17934 1.00000 -33.17934 1.00000
+ 189 -33.13160 1.00000 -33.13160 1.00000
+ 190 -33.10645 1.00000 -33.10645 1.00000
+ 191 -33.09590 1.00000 -33.09590 1.00000
+ 192 -14.47271 1.00000 -14.47271 1.00000
+ 193 -14.00328 1.00000 -14.00328 1.00000
+ 194 -13.98340 1.00000 -13.98340 1.00000
+ 195 -13.93975 1.00000 -13.93975 1.00000
+ 196 -13.93443 1.00000 -13.93443 1.00000
+ 197 -13.91757 1.00000 -13.91757 1.00000
+ 198 -13.87299 1.00000 -13.87299 1.00000
+ 199 -13.86107 1.00000 -13.86107 1.00000
+ 200 -13.78859 1.00000 -13.78859 1.00000
+ 201 -13.77567 1.00000 -13.77567 1.00000
+ 202 -13.75338 1.00000 -13.75338 1.00000
+ 203 -13.65530 1.00000 -13.65530 1.00000
+ 204 -13.63290 1.00000 -13.63290 1.00000
+ 205 -13.60617 1.00000 -13.60617 1.00000
+ 206 -13.58462 1.00000 -13.58462 1.00000
+ 207 -13.54907 1.00000 -13.54907 1.00000
+ 208 -13.50133 1.00000 -13.50133 1.00000
+ 209 -13.48732 1.00000 -13.48732 1.00000
+ 210 -13.48605 1.00000 -13.48605 1.00000
+ 211 -13.45690 1.00000 -13.45690 1.00000
+ 212 -13.44352 1.00000 -13.44352 1.00000
+ 213 -13.42783 1.00000 -13.42783 1.00000
+ 214 -13.41538 1.00000 -13.41538 1.00000
+ 215 -13.41351 1.00000 -13.41351 1.00000
+ 216 -13.40453 1.00000 -13.40453 1.00000
+ 217 -13.39992 1.00000 -13.39992 1.00000
+ 218 -13.37502 1.00000 -13.37502 1.00000
+ 219 -13.35927 1.00000 -13.35927 1.00000
+ 220 -13.35618 1.00000 -13.35618 1.00000
+ 221 -13.33712 1.00000 -13.33712 1.00000
+ 222 -13.33054 1.00000 -13.33054 1.00000
+ 223 -13.30598 1.00000 -13.30598 1.00000
+ 224 -13.29732 1.00000 -13.29732 1.00000
+ 225 -13.28958 1.00000 -13.28958 1.00000
+ 226 -13.26538 1.00000 -13.26538 1.00000
+ 227 -13.25459 1.00000 -13.25459 1.00000
+ 228 -13.24056 1.00000 -13.24056 1.00000
+ 229 -13.23385 1.00000 -13.23385 1.00000
+ 230 -13.22172 1.00000 -13.22172 1.00000
+ 231 -13.19382 1.00000 -13.19382 1.00000
+ 232 -13.16186 1.00000 -13.16186 1.00000
+ 233 -13.14333 1.00000 -13.14333 1.00000
+ 234 -13.11438 1.00000 -13.11438 1.00000
+ 235 -13.10662 1.00000 -13.10662 1.00000
+ 236 -12.58493 1.00000 -12.58493 1.00000
+ 237 -12.18136 1.00000 -12.18136 1.00000
+ 238 -12.17489 1.00000 -12.17489 1.00000
+ 239 -12.16561 1.00000 -12.16561 1.00000
+ 240 -11.07258 1.00000 -11.07258 1.00000
+ 241 0.35802 1.00000 0.35802 1.00000
+ 242 0.36413 1.00000 0.36413 1.00000
+ 243 0.36824 1.00000 0.36824 1.00000
+ 244 0.37845 1.00000 0.37845 1.00000
+ 245 0.83530 1.00000 0.83530 1.00000
+ 246 0.83798 1.00000 0.83798 1.00000
+ 247 0.90070 1.00000 0.90070 1.00000
+ 248 1.19522 1.00000 1.19522 1.00000
+ 249 1.26102 1.00000 1.26102 1.00000
+ 250 1.26989 1.00000 1.26989 1.00000
+ 251 1.34721 1.00000 1.34721 1.00000
+ 252 1.36209 1.00000 1.36209 1.00000
+ 253 1.41083 1.00000 1.41083 1.00000
+ 254 1.41909 1.00000 1.41909 1.00000
+ 255 1.44526 1.00000 1.44526 1.00000
+ 256 1.46826 1.00000 1.46826 1.00000
+ 257 1.47257 1.00000 1.47257 1.00000
+ 258 1.48466 1.00000 1.48466 1.00000
+ 259 1.50937 1.00000 1.50937 1.00000
+ 260 1.52014 1.00000 1.52014 1.00000
+ 261 1.52509 1.00000 1.52509 1.00000
+ 262 1.55751 1.00000 1.55751 1.00000
+ 263 1.56008 1.00000 1.56008 1.00000
+ 264 1.59372 1.00000 1.59372 1.00000
+ 265 1.62331 1.00000 1.62331 1.00000
+ 266 1.63727 1.00000 1.63727 1.00000
+ 267 1.67219 1.00000 1.67219 1.00000
+ 268 1.72233 1.00000 1.72233 1.00000
+ 269 1.80156 1.00000 1.80156 1.00000
+ 270 1.80775 1.00000 1.80775 1.00000
+ 271 1.81348 1.00000 1.81348 1.00000
+ 272 1.83600 1.00000 1.83600 1.00000
+ 273 1.92965 1.00000 1.92965 1.00000
+ 274 1.94857 1.00000 1.94857 1.00000
+ 275 2.06900 1.00000 2.06900 1.00000
+ 276 2.08362 1.00000 2.08362 1.00000
+ 277 2.11641 1.00000 2.11641 1.00000
+ 278 2.17439 1.00000 2.17439 1.00000
+ 279 2.18909 1.00000 2.18909 1.00000
+ 280 2.22155 1.00000 2.22155 1.00000
+ 281 2.35059 1.00000 2.35059 1.00000
+ 282 2.39425 1.00000 2.39425 1.00000
+ 283 2.40997 1.00000 2.40997 1.00000
+ 284 2.44016 1.00000 2.44016 1.00000
+ 285 2.45575 1.00000 2.45575 1.00000
+ 286 2.46844 1.00000 2.46844 1.00000
+ 287 2.56334 1.00000 2.56334 1.00000
+ 288 2.61570 1.00000 2.61570 1.00000
+ 289 2.61922 1.00000 2.61922 1.00000
+ 290 2.62798 1.00000 2.62798 1.00000
+ 291 2.63904 1.00000 2.63904 1.00000
+ 292 2.68982 1.00000 2.68982 1.00000
+ 293 2.70534 1.00000 2.70534 1.00000
+ 294 2.81361 1.00000 2.81361 1.00000
+ 295 2.84347 1.00000 2.84347 1.00000
+ 296 2.90183 1.00000 2.90183 1.00000
+ 297 2.90736 1.00000 2.90736 1.00000
+ 298 3.00422 1.00000 3.00422 1.00000
+ 299 3.08435 1.00000 3.08435 1.00000
+ 300 3.09365 1.00000 3.09365 1.00000
+ 301 3.18855 1.00000 3.18855 1.00000
+ 302 3.23074 1.00000 3.23074 1.00000
+ 303 3.23977 1.00000 3.23977 1.00000
+ 304 3.33197 1.00000 3.33197 1.00000
+ 305 3.44184 1.00000 3.44184 1.00000
+ 306 3.48131 1.00000 3.48131 1.00000
+ 307 3.50728 1.00000 3.50728 1.00000
+ 308 3.53776 1.00000 3.53776 1.00000
+ 309 3.64804 1.00000 3.64804 1.00000
+ 310 3.66433 1.00000 3.66433 1.00000
+ 311 3.98530 1.00000 3.98530 1.00000
+ 312 3.99655 1.00000 3.99655 1.00000
+ 313 4.02310 1.00000 4.02310 1.00000
+ 314 4.02448 1.00000 4.02448 1.00000
+ 315 4.03830 1.00000 4.03830 1.00000
+ 316 4.03978 1.00000 4.03978 1.00000
+ 317 4.05950 1.00000 4.05950 1.00000
+ 318 4.06537 1.00000 4.06537 1.00000
+ 319 4.08230 1.00000 4.08230 1.00000
+ 320 4.09385 1.00000 4.09385 1.00000
+ 321 4.13950 1.00000 4.13950 1.00000
+ 322 4.15695 1.00000 4.15695 1.00000
+ 323 4.18084 1.00000 4.18084 1.00000
+ 324 4.20089 1.00000 4.20089 1.00000
+ 325 4.21504 1.00000 4.21504 1.00000
+ 326 4.22603 1.00000 4.22603 1.00000
+ 327 4.23256 1.00000 4.23256 1.00000
+ 328 4.23873 1.00000 4.23873 1.00000
+ 329 4.25557 1.00000 4.25557 1.00000
+ 330 4.26808 1.00000 4.26808 1.00000
+ 331 4.28022 1.00000 4.28022 1.00000
+ 332 4.30332 1.00000 4.30332 1.00000
+ 333 4.32093 1.00000 4.32093 1.00000
+ 334 4.32596 1.00000 4.32596 1.00000
+ 335 4.33759 1.00000 4.33759 1.00000
+ 336 4.34854 1.00000 4.34854 1.00000
+ 337 4.38949 1.00000 4.38949 1.00000
+ 338 4.41711 1.00000 4.41711 1.00000
+ 339 4.44427 1.00000 4.44427 1.00000
+ 340 4.45968 1.00000 4.45968 1.00000
+ 341 4.48460 1.00000 4.48460 1.00000
+ 342 4.50049 1.00000 4.50049 1.00000
+ 343 4.50905 1.00000 4.50905 1.00000
+ 344 4.50970 1.00000 4.50970 1.00000
+ 345 4.54068 1.00000 4.54068 1.00000
+ 346 4.55967 1.00000 4.55967 1.00000
+ 347 4.56392 1.00000 4.56392 1.00000
+ 348 4.58489 1.00000 4.58489 1.00000
+ 349 4.60143 1.00000 4.60143 1.00000
+ 350 4.61044 1.00000 4.61044 1.00000
+ 351 4.64399 1.00000 4.64399 1.00000
+ 352 4.65804 1.00000 4.65804 1.00000
+ 353 4.66757 1.00000 4.66757 1.00000
+ 354 4.71022 1.00000 4.71022 1.00000
+ 355 4.73079 1.00000 4.73079 1.00000
+ 356 4.74699 1.00000 4.74699 1.00000
+ 357 4.76442 1.00000 4.76442 1.00000
+ 358 4.77215 1.00000 4.77215 1.00000
+ 359 4.79059 1.00000 4.79059 1.00000
+ 360 4.79954 1.00000 4.79954 1.00000
+ 361 4.81715 1.00000 4.81715 1.00000
+ 362 4.82214 1.00000 4.82214 1.00000
+ 363 4.84529 1.00000 4.84529 1.00000
+ 364 4.86082 1.00000 4.86082 1.00000
+ 365 4.93615 1.00000 4.93615 1.00000
+ 366 4.95349 1.00000 4.95349 1.00000
+ 367 4.98082 1.00000 4.98082 1.00000
+ 368 5.01671 1.00000 5.01671 1.00000
+ 369 5.04281 1.00000 5.04281 1.00000
+ 370 5.04402 1.00000 5.04402 1.00000
+ 371 5.10782 1.00000 5.10782 1.00000
+ 372 5.12560 1.00000 5.12560 1.00000
+ 373 5.18411 1.00000 5.18411 1.00000
+ 374 5.20574 1.00000 5.20574 1.00000
+ 375 5.26162 1.00000 5.26162 1.00000
+ 376 5.29236 1.00000 5.29236 1.00000
+ 377 5.42049 1.00000 5.42049 1.00000
+ 378 5.42442 1.00000 5.42442 1.00000
+ 379 5.54190 1.00000 5.54190 1.00000
+ 380 5.55952 1.00000 5.55952 1.00000
+ 381 5.66139 1.00000 5.66139 1.00000
+ 382 5.68824 1.00000 5.68824 1.00000
+ 383 5.69962 1.00000 5.69962 1.00000
+ 384 5.72029 1.00000 5.72029 1.00000
+ 385 7.64272 0.99916 7.64272 0.99916
+ 386 7.69950 0.99853 7.69950 0.99853
+ 387 7.75477 0.99744 7.75477 0.99744
+ 388 8.88348 0.00487 8.88348 0.00487
+ 389 11.71581 0.00000 11.71581 0.00000
+ 390 11.95727 0.00000 11.95727 0.00000
+ 391 12.49873 0.00000 12.49873 0.00000
+ 392 12.50505 0.00000 12.50505 0.00000
+ 393 12.50947 0.00000 12.50947 0.00000
+ 394 12.56376 0.00000 12.56376 0.00000
+ 395 12.57391 0.00000 12.57391 0.00000
+ 396 12.63968 0.00000 12.63968 0.00000
+ 397 12.64925 0.00000 12.64925 0.00000
+ 398 12.78632 0.00000 12.78632 0.00000
+ 399 12.84227 0.00000 12.84227 0.00000
+ 400 12.93197 0.00000 12.93197 0.00000
+ 401 13.16147 0.00000 13.16147 0.00000
+ 402 13.30194 0.00000 13.30194 0.00000
+ 403 13.31947 0.00000 13.31947 0.00000
+ 404 13.45244 0.00000 13.45244 0.00000
+ 405 13.93904 0.00000 13.93904 0.00000
+ 406 14.02214 0.00000 14.02214 0.00000
+ 407 14.05127 0.00000 14.05127 0.00000
+ 408 14.16595 0.00000 14.16595 0.00000
+ 409 14.18758 0.00000 14.18758 0.00000
+ 410 14.24984 0.00000 14.24984 0.00000
+ 411 14.42366 0.00000 14.42366 0.00000
+ 412 14.46890 0.00000 14.46890 0.00000
+ 413 14.47242 0.00000 14.47242 0.00000
+ 414 14.57929 0.00000 14.57929 0.00000
+ 415 14.65454 0.00000 14.65454 0.00000
+ 416 14.67825 0.00000 14.67825 0.00000
+ 417 14.81815 0.00000 14.81815 0.00000
+ 418 14.85465 0.00000 14.85465 0.00000
+ 419 14.91805 0.00000 14.91805 0.00000
+ 420 14.98299 0.00000 14.98299 0.00000
+ 421 15.10775 0.00000 15.10775 0.00000
+ 422 15.14048 0.00000 15.14048 0.00000
+ 423 15.16541 0.00000 15.16541 0.00000
+ 424 15.26211 0.00000 15.26211 0.00000
+ 425 15.31046 0.00000 15.31046 0.00000
+ 426 15.32902 0.00000 15.32902 0.00000
+ 427 15.42179 0.00000 15.42179 0.00000
+ 428 15.49144 0.00000 15.49144 0.00000
+ 429 15.49168 0.00000 15.49168 0.00000
+ 430 15.58886 0.00000 15.58886 0.00000
+ 431 15.66944 0.00000 15.66944 0.00000
+ 432 15.67385 0.00000 15.67385 0.00000
+ 433 15.77802 0.00000 15.77802 0.00000
+ 434 15.79853 0.00000 15.79853 0.00000
+ 435 15.87729 0.00000 15.87729 0.00000
+ 436 15.91800 0.00000 15.91800 0.00000
+ 437 15.91932 0.00000 15.91932 0.00000
+ 438 16.00125 0.00000 16.00125 0.00000
+ 439 16.21300 0.00000 16.21300 0.00000
+ 440 16.30686 0.00000 16.30686 0.00000
+ 441 16.30972 0.00000 16.30972 0.00000
+ 442 16.35447 0.00000 16.35447 0.00000
+ 443 16.48550 0.00000 16.48550 0.00000
+ 444 16.51109 0.00000 16.51109 0.00000
+ 445 16.56827 0.00000 16.56827 0.00000
+ 446 16.69368 0.00000 16.69368 0.00000
+ 447 16.70962 0.00000 16.70962 0.00000
+ 448 16.80264 0.00000 16.80264 0.00000
+ 449 16.86196 0.00000 16.86196 0.00000
+ 450 16.86362 0.00000 16.86362 0.00000
+ 451 16.89390 0.00000 16.89390 0.00000
+ 452 16.90037 0.00000 16.90037 0.00000
+ 453 16.96110 0.00000 16.96110 0.00000
+ 454 16.96845 0.00000 16.96845 0.00000
+ 455 17.05691 0.00000 17.05691 0.00000
+ 456 17.06994 0.00000 17.06994 0.00000
+ 457 17.10563 0.00000 17.10563 0.00000
+ 458 17.16384 0.00000 17.16384 0.00000
+ 459 17.17494 0.00000 17.17494 0.00000
+ 460 17.23585 0.00000 17.23585 0.00000
+ 461 17.26194 0.00000 17.26194 0.00000
+ 462 17.29510 0.00000 17.29510 0.00000
+ 463 17.36306 0.00000 17.36306 0.00000
+ 464 17.36627 0.00000 17.36627 0.00000
+ 465 17.40642 0.00000 17.40642 0.00000
+ 466 17.43003 0.00000 17.43003 0.00000
+ 467 17.47658 0.00000 17.47658 0.00000
+ 468 17.58433 0.00000 17.58433 0.00000
+ 469 17.63383 0.00000 17.63383 0.00000
+
+Fermi level: 8.35141
+
+Gap: 1.129 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01933 0.02393 0.00341
+ 1 Mg 0.00901 -0.02552 -0.01416
+ 2 Mg -0.01031 -0.02965 -0.03243
+ 3 Mg -0.00968 0.00471 0.04672
+ 4 Mg 0.04310 -0.01363 0.00071
+ 5 Mg 0.03041 0.02208 -0.01248
+ 6 Mg -0.00128 -0.05453 -0.01990
+ 7 Mg -0.00657 0.00938 -0.02560
+ 8 Mg 0.03609 0.02822 -0.00337
+ 9 Mg -0.03041 0.01487 0.05701
+ 10 Mg -0.00522 0.01521 0.06228
+ 11 Mg 0.03202 -0.12409 0.02185
+ 12 Mg 0.05341 -0.08509 -0.01649
+ 13 Mg -0.01034 -0.04868 -0.02252
+ 14 Mg -0.01822 -0.02421 0.03489
+ 15 Mg 0.08411 -0.14806 0.10951
+ 16 Mg -0.07436 -0.02462 0.01213
+ 17 Mg 0.01217 0.00125 0.00721
+ 18 Mg -0.02366 0.00619 -0.01831
+ 19 Mg -0.01896 0.04273 -0.01679
+ 20 Mg 0.05738 0.03003 0.00951
+ 21 Mg -0.00638 -0.03333 -0.01960
+ 22 Mg -0.03971 0.10805 -0.05836
+ 23 Mg 0.01324 0.01608 0.00846
+ 24 Mg -0.02090 -0.09779 0.02398
+ 25 Mg -0.03302 -0.00100 -0.06090
+ 26 Mg -0.02874 0.03188 -0.00573
+ 27 Mg -0.03380 0.01051 0.02287
+ 28 Mg 0.05123 -0.00400 -0.05932
+ 29 Mg -0.01201 -0.02893 -0.00243
+ 30 Mg -0.02993 0.01645 0.03290
+ 31 Mg -0.02156 0.03054 0.02250
+ 32 Mg -0.06744 0.03122 0.00255
+ 33 Mg 0.04887 0.02437 0.03008
+ 34 Mg -0.06136 0.10473 -0.04609
+ 35 Mg 0.04055 0.01229 0.01849
+ 36 Mg -0.00148 -0.04563 -0.02635
+ 37 Mg -0.04237 0.04104 -0.00339
+ 38 Mg -0.01299 0.01769 0.02166
+ 39 Mg -0.00051 0.03578 -0.02125
+ 40 Mg 0.01594 0.03744 0.00094
+ 41 Mg -0.00053 -0.00074 0.01528
+ 42 Mg -0.01489 -0.03056 -0.03010
+ 43 Mg 0.02563 0.04616 -0.04942
+ 44 Mg 0.00537 0.04822 -0.03037
+ 45 Mg -0.00558 0.01146 0.01765
+ 46 Mg 0.01156 0.00418 0.02116
+ 47 Mg 0.01453 0.05885 0.04765
+ 48 O -0.00688 -0.01586 -0.01545
+ 49 O -0.06536 -0.00187 0.01221
+ 50 O -0.05754 -0.01579 -0.02786
+ 51 O -0.10217 -0.04540 -0.01402
+ 52 O -0.01980 0.09370 0.03207
+ 53 O 0.04955 -0.08216 0.00397
+ 54 O 0.06169 0.04526 0.02296
+ 55 O -0.00756 -0.00531 -0.00401
+ 56 O -0.03300 0.01442 0.05146
+ 57 O 0.08266 -0.00615 -0.04883
+ 58 O 0.14280 -0.01823 -0.04352
+ 59 O -0.06913 0.02194 -0.02788
+ 60 O 0.04771 0.06580 0.10724
+ 61 O 0.05392 0.03086 0.03591
+ 62 O 0.01725 0.07832 0.00725
+ 63 O -0.00444 -0.09368 0.03295
+ 64 O -0.01120 -0.02353 -0.02184
+ 65 O 0.02296 0.01649 -0.03066
+ 66 O -0.05449 0.04336 -0.03320
+ 67 O 0.05490 0.02994 0.00389
+ 68 O 0.02910 0.00255 0.05917
+ 69 O -0.10444 -0.05996 0.09273
+ 70 O 0.02890 0.03770 0.07104
+ 71 O 0.02107 -0.01627 0.05624
+ 72 O -0.03836 0.02229 0.06028
+ 73 O -0.00427 0.02177 0.06664
+ 74 O 0.02078 0.04375 0.05318
+ 75 O -0.02439 0.02766 0.02437
+ 76 O -0.02550 0.02976 0.07032
+ 77 O -0.04071 0.00477 0.00483
+ 78 O 0.01064 -0.00371 -0.06577
+ 79 O -0.08368 -0.03371 0.04401
+ 80 O -0.00350 -0.08625 -0.03867
+ 81 O 0.04942 -0.00318 -0.04909
+ 82 O 0.00278 0.03526 -0.06731
+ 83 O 0.03929 -0.01217 0.04808
+ 84 O 0.00975 0.09799 0.01671
+ 85 O -0.02457 0.07292 0.03045
+ 86 O -0.06140 -0.02505 0.01433
+ 87 O 0.04381 0.01735 -0.04587
+ 88 O 0.02467 0.03513 -0.00214
+ 89 O -0.00663 -0.08674 -0.03663
+ 90 O -0.01288 0.05164 -0.05620
+ 91 O 0.04909 -0.02025 -0.09506
+ 92 O -0.06620 -0.02210 0.01437
+ 93 O 0.04432 -0.00625 -0.04503
+ 94 O 0.06040 0.04011 0.00534
+ 95 O -0.02504 -0.11412 -0.07998
+ 96 O -0.06367 -0.07213 -0.13678
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg Mgg OMg
+ O MO O O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg Mg
+ OMg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.294544 0.155888 7.822866 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.582809 -2.134996 7.129729 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157293 5.244208 7.830363 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.442872 2.907381 7.070537 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.871077 0.130418 7.830484 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716136 0.567210 6.400760 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.585576 -2.195235 7.124457 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.022094 -1.792539 5.714150 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.618419 -1.295866 4.288513 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.010004 5.231684 7.893529 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.654917 5.681630 6.435879 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.757030 2.894515 7.182472 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.864147 3.324193 5.707681 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.809884 3.793461 4.280031 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437319 0.563994 6.413808 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.873119 0.921708 4.976815 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.727089 1.388164 3.549823 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.168858 -1.737908 5.696794 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.617800 -1.346188 4.256202 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006194 -0.820703 2.851246 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.626308 5.673930 6.449793 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.001980 6.101381 4.978411 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.654052 6.593671 3.549933 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.253579 3.322847 5.713196 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.735458 3.763710 4.272216 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.877426 4.219769 2.815583 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.999000 1.024267 4.987363 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437451 1.438333 3.556116 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.871846 1.827024 2.114803 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.157828 -0.826830 2.856514 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.611221 -0.411763 1.401078 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.001227 0.030791 -0.025308 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.163866 6.093035 4.984129 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.637979 6.576246 3.514256 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.014724 7.044718 2.076929 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.259638 4.208908 2.818504 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.755529 4.681631 1.377043 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.816024 5.069093 0.023264 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.008545 1.897274 2.135219 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.447962 2.336027 0.702724 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.703362 -0.410833 1.415713 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152378 0.002429 0.012930 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.154621 6.986801 2.137273 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.577155 7.398655 0.719385 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874941 4.625939 1.470219 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.339467 5.080828 -0.026607 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.600125 2.300104 0.715554 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.717268 7.431996 0.689280 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.008960 4.327531 4.424962 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.313792 -0.144330 4.651835 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.309253 7.733760 3.917486 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.459229 4.950273 4.623004 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.117064 2.597699 3.909413 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.937280 -0.267684 4.707384 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.835427 0.304994 3.212591 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.889661 7.748867 3.879931 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.845286 8.205516 2.466714 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.270372 8.593539 1.098968 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.158315 5.135473 4.677225 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.885662 5.369945 3.171074 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.017737 2.126179 3.797331 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.712304 2.990522 2.506700 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.162802 3.469975 1.053247 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.856648 0.205504 3.164665 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.911200 0.689763 1.677576 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.853555 1.175606 0.352383 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.808177 8.258043 2.454125 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.883289 8.642695 1.040723 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.727754 6.497925 8.234558 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.071341 5.680677 2.894204 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.739180 5.851627 1.758702 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.045613 6.184919 0.470462 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.574569 3.016404 2.448684 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.040728 3.436579 1.049126 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.607828 1.262817 8.222304 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.330433 0.768910 1.759277 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.740790 1.186984 0.330746 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.301395 -0.999092 7.454604 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.446414 6.422529 8.200084 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.328681 6.860683 6.760548 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.788159 7.263168 5.348520 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.534723 5.813549 1.685422 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.896355 6.269937 0.231785 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.531947 4.017044 7.551682 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.555262 1.300854 8.145275 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.143671 1.723585 6.756665 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.565182 2.119114 5.363954 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.848276 -1.016600 7.500915 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.480831 -0.550844 6.070930 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.884334 6.811598 6.823848 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.545556 7.352993 5.410161 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.737188 4.072007 7.491745 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.425675 4.468441 6.078875 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.043412 1.693245 6.756952 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.604930 2.141725 5.308397 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.738688 -0.636943 6.066649 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.076103 4.551821 6.456469 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:06:10 100.966389 -3.09 +0.0000
+iter: 2 18:06:16 100.965304 -4.08 -3.46 +0.0000
+iter: 3 18:06:21 100.965226c -5.05 -3.45 +0.0000
+iter: 4 18:06:27 100.965659c -5.93 -3.45 +0.0000
+iter: 5 18:06:32 100.965788c -5.43 -3.50 +0.0000
+iter: 6 18:06:37 100.966182c -6.23 -3.50 +0.0000
+iter: 7 18:06:43 100.965895c -6.76 -3.57 +0.0000
+iter: 8 18:06:49 100.966743c -5.33 -3.51 +0.0000
+iter: 9 18:06:54 100.966611c -6.16 -4.14c +0.0000
+iter: 10 18:06:59 100.966593c -6.89 -4.34c +0.0000
+iter: 11 18:07:04 100.966726c -6.83 -4.39c +0.0000
+iter: 12 18:07:10 100.966660c -7.09 -4.69c +0.0000
+iter: 13 18:07:15 100.966649c -8.07c -4.95c +0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (-8.007496, -5.434725, 2.654497) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1197.440314
+Potential: +1840.953350
+External: +0.000000
+XC: -552.665821
+Entropy (-ST): -0.012921
+Local: +10.125894
+SIC: +0.000000
+--------------------------
+Free energy: +100.960189
+Extrapolated: +100.966649
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.09981 1.00000 -67.09981 1.00000
+ 1 -66.95820 1.00000 -66.95820 1.00000
+ 2 -66.95086 1.00000 -66.95086 1.00000
+ 3 -66.94828 1.00000 -66.94828 1.00000
+ 4 -66.94759 1.00000 -66.94759 1.00000
+ 5 -66.94571 1.00000 -66.94571 1.00000
+ 6 -66.93733 1.00000 -66.93733 1.00000
+ 7 -66.92566 1.00000 -66.92566 1.00000
+ 8 -66.91880 1.00000 -66.91880 1.00000
+ 9 -66.91513 1.00000 -66.91513 1.00000
+ 10 -66.90063 1.00000 -66.90063 1.00000
+ 11 -66.89832 1.00000 -66.89832 1.00000
+ 12 -66.89724 1.00000 -66.89724 1.00000
+ 13 -66.89583 1.00000 -66.89583 1.00000
+ 14 -66.89043 1.00000 -66.89043 1.00000
+ 15 -66.88846 1.00000 -66.88846 1.00000
+ 16 -66.88551 1.00000 -66.88551 1.00000
+ 17 -66.88137 1.00000 -66.88137 1.00000
+ 18 -66.86194 1.00000 -66.86194 1.00000
+ 19 -66.86122 1.00000 -66.86122 1.00000
+ 20 -66.85564 1.00000 -66.85564 1.00000
+ 21 -66.85175 1.00000 -66.85175 1.00000
+ 22 -66.84861 1.00000 -66.84861 1.00000
+ 23 -66.84773 1.00000 -66.84773 1.00000
+ 24 -66.78973 1.00000 -66.78973 1.00000
+ 25 -66.78887 1.00000 -66.78887 1.00000
+ 26 -66.78061 1.00000 -66.78061 1.00000
+ 27 -66.77476 1.00000 -66.77476 1.00000
+ 28 -66.76948 1.00000 -66.76948 1.00000
+ 29 -66.76878 1.00000 -66.76878 1.00000
+ 30 -66.74028 1.00000 -66.74028 1.00000
+ 31 -66.73544 1.00000 -66.73544 1.00000
+ 32 -66.68724 1.00000 -66.68724 1.00000
+ 33 -66.68045 1.00000 -66.68045 1.00000
+ 34 -66.64030 1.00000 -66.64030 1.00000
+ 35 -66.63587 1.00000 -66.63587 1.00000
+ 36 -66.60718 1.00000 -66.60718 1.00000
+ 37 -66.60450 1.00000 -66.60450 1.00000
+ 38 -66.59090 1.00000 -66.59090 1.00000
+ 39 -66.55752 1.00000 -66.55752 1.00000
+ 40 -66.55312 1.00000 -66.55312 1.00000
+ 41 -66.54993 1.00000 -66.54993 1.00000
+ 42 -66.54759 1.00000 -66.54759 1.00000
+ 43 -66.54552 1.00000 -66.54552 1.00000
+ 44 -66.50282 1.00000 -66.50282 1.00000
+ 45 -66.46035 1.00000 -66.46035 1.00000
+ 46 -66.43162 1.00000 -66.43162 1.00000
+ 47 -66.42892 1.00000 -66.42892 1.00000
+ 48 -33.85119 1.00000 -33.85119 1.00000
+ 49 -33.83199 1.00000 -33.83199 1.00000
+ 50 -33.82419 1.00000 -33.82419 1.00000
+ 51 -33.71076 1.00000 -33.71076 1.00000
+ 52 -33.70722 1.00000 -33.70722 1.00000
+ 53 -33.70560 1.00000 -33.70560 1.00000
+ 54 -33.70397 1.00000 -33.70397 1.00000
+ 55 -33.70272 1.00000 -33.70272 1.00000
+ 56 -33.70142 1.00000 -33.70142 1.00000
+ 57 -33.69829 1.00000 -33.69829 1.00000
+ 58 -33.69572 1.00000 -33.69572 1.00000
+ 59 -33.69363 1.00000 -33.69363 1.00000
+ 60 -33.69097 1.00000 -33.69097 1.00000
+ 61 -33.68963 1.00000 -33.68963 1.00000
+ 62 -33.68710 1.00000 -33.68710 1.00000
+ 63 -33.68372 1.00000 -33.68372 1.00000
+ 64 -33.68159 1.00000 -33.68159 1.00000
+ 65 -33.68108 1.00000 -33.68108 1.00000
+ 66 -33.67530 1.00000 -33.67530 1.00000
+ 67 -33.67375 1.00000 -33.67375 1.00000
+ 68 -33.67082 1.00000 -33.67082 1.00000
+ 69 -33.66919 1.00000 -33.66919 1.00000
+ 70 -33.66301 1.00000 -33.66301 1.00000
+ 71 -33.66226 1.00000 -33.66226 1.00000
+ 72 -33.66088 1.00000 -33.66088 1.00000
+ 73 -33.65868 1.00000 -33.65868 1.00000
+ 74 -33.65743 1.00000 -33.65743 1.00000
+ 75 -33.65529 1.00000 -33.65529 1.00000
+ 76 -33.65266 1.00000 -33.65266 1.00000
+ 77 -33.65061 1.00000 -33.65061 1.00000
+ 78 -33.65002 1.00000 -33.65002 1.00000
+ 79 -33.64783 1.00000 -33.64783 1.00000
+ 80 -33.64636 1.00000 -33.64636 1.00000
+ 81 -33.64605 1.00000 -33.64605 1.00000
+ 82 -33.64290 1.00000 -33.64290 1.00000
+ 83 -33.64048 1.00000 -33.64048 1.00000
+ 84 -33.63804 1.00000 -33.63804 1.00000
+ 85 -33.63656 1.00000 -33.63656 1.00000
+ 86 -33.63207 1.00000 -33.63207 1.00000
+ 87 -33.62938 1.00000 -33.62938 1.00000
+ 88 -33.62845 1.00000 -33.62845 1.00000
+ 89 -33.62539 1.00000 -33.62539 1.00000
+ 90 -33.62487 1.00000 -33.62487 1.00000
+ 91 -33.62390 1.00000 -33.62390 1.00000
+ 92 -33.62205 1.00000 -33.62205 1.00000
+ 93 -33.62081 1.00000 -33.62081 1.00000
+ 94 -33.61968 1.00000 -33.61968 1.00000
+ 95 -33.61871 1.00000 -33.61871 1.00000
+ 96 -33.61591 1.00000 -33.61591 1.00000
+ 97 -33.61269 1.00000 -33.61269 1.00000
+ 98 -33.61006 1.00000 -33.61006 1.00000
+ 99 -33.60896 1.00000 -33.60896 1.00000
+ 100 -33.60722 1.00000 -33.60722 1.00000
+ 101 -33.60670 1.00000 -33.60670 1.00000
+ 102 -33.60464 1.00000 -33.60464 1.00000
+ 103 -33.60325 1.00000 -33.60325 1.00000
+ 104 -33.60152 1.00000 -33.60152 1.00000
+ 105 -33.60087 1.00000 -33.60087 1.00000
+ 106 -33.59907 1.00000 -33.59907 1.00000
+ 107 -33.59775 1.00000 -33.59775 1.00000
+ 108 -33.59679 1.00000 -33.59679 1.00000
+ 109 -33.59414 1.00000 -33.59414 1.00000
+ 110 -33.59336 1.00000 -33.59336 1.00000
+ 111 -33.59117 1.00000 -33.59117 1.00000
+ 112 -33.58716 1.00000 -33.58716 1.00000
+ 113 -33.58060 1.00000 -33.58060 1.00000
+ 114 -33.57949 1.00000 -33.57949 1.00000
+ 115 -33.57452 1.00000 -33.57452 1.00000
+ 116 -33.57182 1.00000 -33.57182 1.00000
+ 117 -33.56688 1.00000 -33.56688 1.00000
+ 118 -33.56300 1.00000 -33.56300 1.00000
+ 119 -33.56219 1.00000 -33.56219 1.00000
+ 120 -33.54473 1.00000 -33.54473 1.00000
+ 121 -33.53770 1.00000 -33.53770 1.00000
+ 122 -33.53181 1.00000 -33.53181 1.00000
+ 123 -33.53011 1.00000 -33.53011 1.00000
+ 124 -33.52919 1.00000 -33.52919 1.00000
+ 125 -33.52669 1.00000 -33.52669 1.00000
+ 126 -33.52455 1.00000 -33.52455 1.00000
+ 127 -33.52137 1.00000 -33.52137 1.00000
+ 128 -33.51718 1.00000 -33.51718 1.00000
+ 129 -33.51487 1.00000 -33.51487 1.00000
+ 130 -33.51119 1.00000 -33.51119 1.00000
+ 131 -33.51017 1.00000 -33.51017 1.00000
+ 132 -33.50195 1.00000 -33.50195 1.00000
+ 133 -33.49802 1.00000 -33.49802 1.00000
+ 134 -33.49613 1.00000 -33.49613 1.00000
+ 135 -33.49511 1.00000 -33.49511 1.00000
+ 136 -33.48590 1.00000 -33.48590 1.00000
+ 137 -33.48384 1.00000 -33.48384 1.00000
+ 138 -33.48341 1.00000 -33.48341 1.00000
+ 139 -33.48002 1.00000 -33.48002 1.00000
+ 140 -33.47680 1.00000 -33.47680 1.00000
+ 141 -33.47156 1.00000 -33.47156 1.00000
+ 142 -33.44957 1.00000 -33.44957 1.00000
+ 143 -33.44484 1.00000 -33.44484 1.00000
+ 144 -33.44252 1.00000 -33.44252 1.00000
+ 145 -33.43955 1.00000 -33.43955 1.00000
+ 146 -33.43267 1.00000 -33.43267 1.00000
+ 147 -33.42443 1.00000 -33.42443 1.00000
+ 148 -33.39795 1.00000 -33.39795 1.00000
+ 149 -33.39340 1.00000 -33.39340 1.00000
+ 150 -33.38637 1.00000 -33.38637 1.00000
+ 151 -33.38280 1.00000 -33.38280 1.00000
+ 152 -33.38212 1.00000 -33.38212 1.00000
+ 153 -33.37599 1.00000 -33.37599 1.00000
+ 154 -33.36322 1.00000 -33.36322 1.00000
+ 155 -33.36045 1.00000 -33.36045 1.00000
+ 156 -33.35976 1.00000 -33.35976 1.00000
+ 157 -33.35501 1.00000 -33.35501 1.00000
+ 158 -33.34437 1.00000 -33.34437 1.00000
+ 159 -33.33791 1.00000 -33.33791 1.00000
+ 160 -33.33682 1.00000 -33.33682 1.00000
+ 161 -33.33245 1.00000 -33.33245 1.00000
+ 162 -33.32351 1.00000 -33.32351 1.00000
+ 163 -33.31330 1.00000 -33.31330 1.00000
+ 164 -33.31007 1.00000 -33.31007 1.00000
+ 165 -33.30846 1.00000 -33.30846 1.00000
+ 166 -33.30587 1.00000 -33.30587 1.00000
+ 167 -33.30511 1.00000 -33.30511 1.00000
+ 168 -33.30300 1.00000 -33.30300 1.00000
+ 169 -33.30115 1.00000 -33.30115 1.00000
+ 170 -33.30002 1.00000 -33.30002 1.00000
+ 171 -33.29939 1.00000 -33.29939 1.00000
+ 172 -33.28956 1.00000 -33.28956 1.00000
+ 173 -33.28911 1.00000 -33.28911 1.00000
+ 174 -33.28112 1.00000 -33.28112 1.00000
+ 175 -33.26941 1.00000 -33.26941 1.00000
+ 176 -33.25675 1.00000 -33.25675 1.00000
+ 177 -33.25511 1.00000 -33.25511 1.00000
+ 178 -33.24870 1.00000 -33.24870 1.00000
+ 179 -33.24305 1.00000 -33.24305 1.00000
+ 180 -33.23165 1.00000 -33.23165 1.00000
+ 181 -33.23003 1.00000 -33.23003 1.00000
+ 182 -33.21651 1.00000 -33.21651 1.00000
+ 183 -33.21131 1.00000 -33.21131 1.00000
+ 184 -33.19330 1.00000 -33.19330 1.00000
+ 185 -33.19111 1.00000 -33.19111 1.00000
+ 186 -33.18534 1.00000 -33.18534 1.00000
+ 187 -33.17982 1.00000 -33.17982 1.00000
+ 188 -33.17728 1.00000 -33.17728 1.00000
+ 189 -33.13745 1.00000 -33.13745 1.00000
+ 190 -33.10626 1.00000 -33.10626 1.00000
+ 191 -33.09180 1.00000 -33.09180 1.00000
+ 192 -14.47015 1.00000 -14.47015 1.00000
+ 193 -14.00041 1.00000 -14.00041 1.00000
+ 194 -13.97816 1.00000 -13.97816 1.00000
+ 195 -13.93448 1.00000 -13.93448 1.00000
+ 196 -13.93246 1.00000 -13.93246 1.00000
+ 197 -13.91348 1.00000 -13.91348 1.00000
+ 198 -13.87528 1.00000 -13.87528 1.00000
+ 199 -13.85979 1.00000 -13.85979 1.00000
+ 200 -13.78752 1.00000 -13.78752 1.00000
+ 201 -13.77237 1.00000 -13.77237 1.00000
+ 202 -13.75282 1.00000 -13.75282 1.00000
+ 203 -13.65461 1.00000 -13.65461 1.00000
+ 204 -13.63378 1.00000 -13.63378 1.00000
+ 205 -13.60473 1.00000 -13.60473 1.00000
+ 206 -13.58205 1.00000 -13.58205 1.00000
+ 207 -13.54449 1.00000 -13.54449 1.00000
+ 208 -13.49776 1.00000 -13.49776 1.00000
+ 209 -13.48583 1.00000 -13.48583 1.00000
+ 210 -13.48280 1.00000 -13.48280 1.00000
+ 211 -13.45421 1.00000 -13.45421 1.00000
+ 212 -13.44069 1.00000 -13.44069 1.00000
+ 213 -13.42608 1.00000 -13.42608 1.00000
+ 214 -13.41283 1.00000 -13.41283 1.00000
+ 215 -13.41094 1.00000 -13.41094 1.00000
+ 216 -13.40450 1.00000 -13.40450 1.00000
+ 217 -13.39701 1.00000 -13.39701 1.00000
+ 218 -13.36964 1.00000 -13.36964 1.00000
+ 219 -13.35655 1.00000 -13.35655 1.00000
+ 220 -13.35198 1.00000 -13.35198 1.00000
+ 221 -13.33562 1.00000 -13.33562 1.00000
+ 222 -13.33133 1.00000 -13.33133 1.00000
+ 223 -13.30404 1.00000 -13.30404 1.00000
+ 224 -13.29987 1.00000 -13.29987 1.00000
+ 225 -13.28426 1.00000 -13.28426 1.00000
+ 226 -13.26578 1.00000 -13.26578 1.00000
+ 227 -13.25797 1.00000 -13.25797 1.00000
+ 228 -13.23919 1.00000 -13.23919 1.00000
+ 229 -13.23690 1.00000 -13.23690 1.00000
+ 230 -13.22323 1.00000 -13.22323 1.00000
+ 231 -13.19867 1.00000 -13.19867 1.00000
+ 232 -13.16686 1.00000 -13.16686 1.00000
+ 233 -13.14747 1.00000 -13.14747 1.00000
+ 234 -13.11495 1.00000 -13.11495 1.00000
+ 235 -13.10923 1.00000 -13.10923 1.00000
+ 236 -12.59114 1.00000 -12.59114 1.00000
+ 237 -12.18562 1.00000 -12.18562 1.00000
+ 238 -12.16762 1.00000 -12.16762 1.00000
+ 239 -12.15651 1.00000 -12.15651 1.00000
+ 240 -11.09159 1.00000 -11.09159 1.00000
+ 241 0.36101 1.00000 0.36101 1.00000
+ 242 0.36748 1.00000 0.36748 1.00000
+ 243 0.37152 1.00000 0.37152 1.00000
+ 244 0.38160 1.00000 0.38160 1.00000
+ 245 0.84054 1.00000 0.84054 1.00000
+ 246 0.84098 1.00000 0.84098 1.00000
+ 247 0.90705 1.00000 0.90705 1.00000
+ 248 1.19696 1.00000 1.19696 1.00000
+ 249 1.26286 1.00000 1.26286 1.00000
+ 250 1.27229 1.00000 1.27229 1.00000
+ 251 1.34542 1.00000 1.34542 1.00000
+ 252 1.36075 1.00000 1.36075 1.00000
+ 253 1.41083 1.00000 1.41083 1.00000
+ 254 1.42144 1.00000 1.42144 1.00000
+ 255 1.44947 1.00000 1.44947 1.00000
+ 256 1.47133 1.00000 1.47133 1.00000
+ 257 1.47288 1.00000 1.47288 1.00000
+ 258 1.48282 1.00000 1.48282 1.00000
+ 259 1.51021 1.00000 1.51021 1.00000
+ 260 1.52405 1.00000 1.52405 1.00000
+ 261 1.52674 1.00000 1.52674 1.00000
+ 262 1.55855 1.00000 1.55855 1.00000
+ 263 1.56007 1.00000 1.56007 1.00000
+ 264 1.59331 1.00000 1.59331 1.00000
+ 265 1.62482 1.00000 1.62482 1.00000
+ 266 1.64071 1.00000 1.64071 1.00000
+ 267 1.67661 1.00000 1.67661 1.00000
+ 268 1.72862 1.00000 1.72862 1.00000
+ 269 1.79622 1.00000 1.79622 1.00000
+ 270 1.80919 1.00000 1.80919 1.00000
+ 271 1.81395 1.00000 1.81395 1.00000
+ 272 1.83899 1.00000 1.83899 1.00000
+ 273 1.92674 1.00000 1.92674 1.00000
+ 274 1.94823 1.00000 1.94823 1.00000
+ 275 2.07030 1.00000 2.07030 1.00000
+ 276 2.08396 1.00000 2.08396 1.00000
+ 277 2.11807 1.00000 2.11807 1.00000
+ 278 2.17364 1.00000 2.17364 1.00000
+ 279 2.18691 1.00000 2.18691 1.00000
+ 280 2.22108 1.00000 2.22108 1.00000
+ 281 2.34997 1.00000 2.34997 1.00000
+ 282 2.39721 1.00000 2.39721 1.00000
+ 283 2.40928 1.00000 2.40928 1.00000
+ 284 2.44530 1.00000 2.44530 1.00000
+ 285 2.45509 1.00000 2.45509 1.00000
+ 286 2.46905 1.00000 2.46905 1.00000
+ 287 2.56288 1.00000 2.56288 1.00000
+ 288 2.61192 1.00000 2.61192 1.00000
+ 289 2.62511 1.00000 2.62511 1.00000
+ 290 2.62631 1.00000 2.62631 1.00000
+ 291 2.64184 1.00000 2.64184 1.00000
+ 292 2.69343 1.00000 2.69343 1.00000
+ 293 2.70914 1.00000 2.70914 1.00000
+ 294 2.81613 1.00000 2.81613 1.00000
+ 295 2.84224 1.00000 2.84224 1.00000
+ 296 2.90502 1.00000 2.90502 1.00000
+ 297 2.90645 1.00000 2.90645 1.00000
+ 298 3.00517 1.00000 3.00517 1.00000
+ 299 3.08465 1.00000 3.08465 1.00000
+ 300 3.09372 1.00000 3.09372 1.00000
+ 301 3.18690 1.00000 3.18690 1.00000
+ 302 3.23131 1.00000 3.23131 1.00000
+ 303 3.24024 1.00000 3.24024 1.00000
+ 304 3.33288 1.00000 3.33288 1.00000
+ 305 3.44107 1.00000 3.44107 1.00000
+ 306 3.48311 1.00000 3.48311 1.00000
+ 307 3.50695 1.00000 3.50695 1.00000
+ 308 3.53921 1.00000 3.53921 1.00000
+ 309 3.64408 1.00000 3.64408 1.00000
+ 310 3.66083 1.00000 3.66083 1.00000
+ 311 3.98121 1.00000 3.98121 1.00000
+ 312 3.99402 1.00000 3.99402 1.00000
+ 313 4.01975 1.00000 4.01975 1.00000
+ 314 4.02166 1.00000 4.02166 1.00000
+ 315 4.03615 1.00000 4.03615 1.00000
+ 316 4.03869 1.00000 4.03869 1.00000
+ 317 4.05787 1.00000 4.05787 1.00000
+ 318 4.06547 1.00000 4.06547 1.00000
+ 319 4.08305 1.00000 4.08305 1.00000
+ 320 4.09504 1.00000 4.09504 1.00000
+ 321 4.13954 1.00000 4.13954 1.00000
+ 322 4.15424 1.00000 4.15424 1.00000
+ 323 4.18180 1.00000 4.18180 1.00000
+ 324 4.19765 1.00000 4.19765 1.00000
+ 325 4.21387 1.00000 4.21387 1.00000
+ 326 4.22830 1.00000 4.22830 1.00000
+ 327 4.23142 1.00000 4.23142 1.00000
+ 328 4.23678 1.00000 4.23678 1.00000
+ 329 4.25963 1.00000 4.25963 1.00000
+ 330 4.27045 1.00000 4.27045 1.00000
+ 331 4.28403 1.00000 4.28403 1.00000
+ 332 4.29961 1.00000 4.29961 1.00000
+ 333 4.31887 1.00000 4.31887 1.00000
+ 334 4.32697 1.00000 4.32697 1.00000
+ 335 4.34100 1.00000 4.34100 1.00000
+ 336 4.34707 1.00000 4.34707 1.00000
+ 337 4.39152 1.00000 4.39152 1.00000
+ 338 4.41661 1.00000 4.41661 1.00000
+ 339 4.44701 1.00000 4.44701 1.00000
+ 340 4.46467 1.00000 4.46467 1.00000
+ 341 4.48342 1.00000 4.48342 1.00000
+ 342 4.50096 1.00000 4.50096 1.00000
+ 343 4.50921 1.00000 4.50921 1.00000
+ 344 4.51170 1.00000 4.51170 1.00000
+ 345 4.54219 1.00000 4.54219 1.00000
+ 346 4.56064 1.00000 4.56064 1.00000
+ 347 4.56214 1.00000 4.56214 1.00000
+ 348 4.58390 1.00000 4.58390 1.00000
+ 349 4.60146 1.00000 4.60146 1.00000
+ 350 4.61197 1.00000 4.61197 1.00000
+ 351 4.64269 1.00000 4.64269 1.00000
+ 352 4.65608 1.00000 4.65608 1.00000
+ 353 4.66564 1.00000 4.66564 1.00000
+ 354 4.71170 1.00000 4.71170 1.00000
+ 355 4.73349 1.00000 4.73349 1.00000
+ 356 4.75019 1.00000 4.75019 1.00000
+ 357 4.76441 1.00000 4.76441 1.00000
+ 358 4.76766 1.00000 4.76766 1.00000
+ 359 4.79065 1.00000 4.79065 1.00000
+ 360 4.80156 1.00000 4.80156 1.00000
+ 361 4.81778 1.00000 4.81778 1.00000
+ 362 4.82537 1.00000 4.82537 1.00000
+ 363 4.84417 1.00000 4.84417 1.00000
+ 364 4.85792 1.00000 4.85792 1.00000
+ 365 4.93004 1.00000 4.93004 1.00000
+ 366 4.95340 1.00000 4.95340 1.00000
+ 367 4.97955 1.00000 4.97955 1.00000
+ 368 5.02001 1.00000 5.02001 1.00000
+ 369 5.04330 1.00000 5.04330 1.00000
+ 370 5.04886 1.00000 5.04886 1.00000
+ 371 5.10975 1.00000 5.10975 1.00000
+ 372 5.12718 1.00000 5.12718 1.00000
+ 373 5.18483 1.00000 5.18483 1.00000
+ 374 5.20903 1.00000 5.20903 1.00000
+ 375 5.26532 1.00000 5.26532 1.00000
+ 376 5.29484 1.00000 5.29484 1.00000
+ 377 5.42094 1.00000 5.42094 1.00000
+ 378 5.43075 1.00000 5.43075 1.00000
+ 379 5.54332 1.00000 5.54332 1.00000
+ 380 5.55916 1.00000 5.55916 1.00000
+ 381 5.65863 1.00000 5.65863 1.00000
+ 382 5.69197 1.00000 5.69197 1.00000
+ 383 5.69587 1.00000 5.69587 1.00000
+ 384 5.71956 1.00000 5.71956 1.00000
+ 385 7.61356 0.99935 7.61356 0.99935
+ 386 7.68359 0.99869 7.68359 0.99869
+ 387 7.75874 0.99723 7.75874 0.99723
+ 388 8.88200 0.00474 8.88200 0.00474
+ 389 11.71300 0.00000 11.71300 0.00000
+ 390 11.95514 0.00000 11.95514 0.00000
+ 391 12.48499 0.00000 12.48499 0.00000
+ 392 12.49579 0.00000 12.49579 0.00000
+ 393 12.50463 0.00000 12.50463 0.00000
+ 394 12.56796 0.00000 12.56796 0.00000
+ 395 12.57667 0.00000 12.57667 0.00000
+ 396 12.63142 0.00000 12.63142 0.00000
+ 397 12.64260 0.00000 12.64260 0.00000
+ 398 12.78715 0.00000 12.78715 0.00000
+ 399 12.83562 0.00000 12.83562 0.00000
+ 400 12.94136 0.00000 12.94136 0.00000
+ 401 13.16000 0.00000 13.16000 0.00000
+ 402 13.29804 0.00000 13.29804 0.00000
+ 403 13.31217 0.00000 13.31217 0.00000
+ 404 13.45575 0.00000 13.45575 0.00000
+ 405 13.93882 0.00000 13.93882 0.00000
+ 406 14.02787 0.00000 14.02787 0.00000
+ 407 14.05216 0.00000 14.05216 0.00000
+ 408 14.15608 0.00000 14.15608 0.00000
+ 409 14.19706 0.00000 14.19706 0.00000
+ 410 14.24881 0.00000 14.24881 0.00000
+ 411 14.41888 0.00000 14.41888 0.00000
+ 412 14.46627 0.00000 14.46627 0.00000
+ 413 14.47748 0.00000 14.47748 0.00000
+ 414 14.57124 0.00000 14.57124 0.00000
+ 415 14.64970 0.00000 14.64970 0.00000
+ 416 14.66886 0.00000 14.66886 0.00000
+ 417 14.82185 0.00000 14.82185 0.00000
+ 418 14.85259 0.00000 14.85259 0.00000
+ 419 14.91887 0.00000 14.91887 0.00000
+ 420 14.98287 0.00000 14.98287 0.00000
+ 421 15.09944 0.00000 15.09944 0.00000
+ 422 15.14071 0.00000 15.14071 0.00000
+ 423 15.15986 0.00000 15.15986 0.00000
+ 424 15.25923 0.00000 15.25923 0.00000
+ 425 15.30054 0.00000 15.30054 0.00000
+ 426 15.32542 0.00000 15.32542 0.00000
+ 427 15.41319 0.00000 15.41319 0.00000
+ 428 15.47815 0.00000 15.47815 0.00000
+ 429 15.48515 0.00000 15.48515 0.00000
+ 430 15.58676 0.00000 15.58676 0.00000
+ 431 15.66695 0.00000 15.66695 0.00000
+ 432 15.66913 0.00000 15.66913 0.00000
+ 433 15.77408 0.00000 15.77408 0.00000
+ 434 15.79542 0.00000 15.79542 0.00000
+ 435 15.87718 0.00000 15.87718 0.00000
+ 436 15.91914 0.00000 15.91914 0.00000
+ 437 15.92664 0.00000 15.92664 0.00000
+ 438 16.01022 0.00000 16.01022 0.00000
+ 439 16.20738 0.00000 16.20738 0.00000
+ 440 16.30756 0.00000 16.30756 0.00000
+ 441 16.32663 0.00000 16.32663 0.00000
+ 442 16.35858 0.00000 16.35858 0.00000
+ 443 16.48712 0.00000 16.48712 0.00000
+ 444 16.50241 0.00000 16.50241 0.00000
+ 445 16.56835 0.00000 16.56835 0.00000
+ 446 16.68420 0.00000 16.68420 0.00000
+ 447 16.70406 0.00000 16.70406 0.00000
+ 448 16.80297 0.00000 16.80297 0.00000
+ 449 16.85061 0.00000 16.85061 0.00000
+ 450 16.85191 0.00000 16.85191 0.00000
+ 451 16.88433 0.00000 16.88433 0.00000
+ 452 16.90571 0.00000 16.90571 0.00000
+ 453 16.96262 0.00000 16.96262 0.00000
+ 454 16.98359 0.00000 16.98359 0.00000
+ 455 17.05292 0.00000 17.05292 0.00000
+ 456 17.07052 0.00000 17.07052 0.00000
+ 457 17.09562 0.00000 17.09562 0.00000
+ 458 17.16440 0.00000 17.16440 0.00000
+ 459 17.17648 0.00000 17.17648 0.00000
+ 460 17.23285 0.00000 17.23285 0.00000
+ 461 17.23470 0.00000 17.23470 0.00000
+ 462 17.30614 0.00000 17.30614 0.00000
+ 463 17.35547 0.00000 17.35547 0.00000
+ 464 17.36619 0.00000 17.36619 0.00000
+ 465 17.40118 0.00000 17.40118 0.00000
+ 466 17.42547 0.00000 17.42547 0.00000
+ 467 17.47058 0.00000 17.47058 0.00000
+ 468 17.59322 0.00000 17.59322 0.00000
+ 469 17.62797 0.00000 17.62797 0.00000
+
+Fermi level: 8.34721
+
+Gap: 1.123 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00199 0.03745 -0.04121
+ 1 Mg -0.02682 -0.02840 0.01824
+ 2 Mg -0.01757 0.03268 -0.00508
+ 3 Mg 0.00657 -0.01184 0.02448
+ 4 Mg 0.02638 -0.01896 0.03768
+ 5 Mg 0.02613 0.03599 0.01560
+ 6 Mg -0.01817 -0.03113 -0.04227
+ 7 Mg 0.04655 -0.01595 -0.01201
+ 8 Mg -0.02079 0.01964 -0.04358
+ 9 Mg 0.01702 -0.01438 0.07437
+ 10 Mg -0.02456 0.00383 0.01600
+ 11 Mg 0.05062 -0.10047 0.06284
+ 12 Mg 0.02337 -0.15141 0.05471
+ 13 Mg -0.04637 -0.00206 -0.01000
+ 14 Mg 0.02201 -0.01975 0.04034
+ 15 Mg 0.07010 -0.16321 0.08205
+ 16 Mg -0.02189 -0.04462 0.00201
+ 17 Mg -0.00229 0.04615 0.01406
+ 18 Mg -0.03176 -0.03054 0.02985
+ 19 Mg -0.01357 0.03514 -0.00738
+ 20 Mg 0.05418 -0.00838 0.05389
+ 21 Mg -0.02138 0.06601 -0.01620
+ 22 Mg -0.05267 0.07587 -0.05121
+ 23 Mg -0.01507 -0.01120 0.00030
+ 24 Mg 0.07008 -0.14413 0.02879
+ 25 Mg -0.08600 0.02362 -0.14930
+ 26 Mg -0.05994 0.01810 0.03126
+ 27 Mg -0.01407 0.02854 0.03669
+ 28 Mg 0.02161 -0.03747 -0.02326
+ 29 Mg 0.03319 -0.01752 -0.01511
+ 30 Mg -0.03282 0.01623 -0.03679
+ 31 Mg 0.04476 0.00478 0.00790
+ 32 Mg -0.01081 0.00702 -0.01206
+ 33 Mg 0.02386 0.01182 -0.01256
+ 34 Mg -0.04038 0.07866 -0.05849
+ 35 Mg 0.01760 -0.01093 0.01795
+ 36 Mg 0.01447 0.01018 -0.04260
+ 37 Mg -0.03860 0.02341 0.00621
+ 38 Mg -0.04366 0.03010 -0.01754
+ 39 Mg 0.04899 0.03560 -0.02874
+ 40 Mg -0.02164 -0.00492 0.04339
+ 41 Mg 0.00037 0.04701 0.01348
+ 42 Mg -0.00493 0.03448 -0.01248
+ 43 Mg -0.00968 0.00712 -0.01387
+ 44 Mg 0.01678 0.03153 -0.02452
+ 45 Mg 0.00834 -0.00923 -0.01371
+ 46 Mg -0.01256 0.05408 -0.00558
+ 47 Mg 0.00550 0.02978 0.02116
+ 48 O -0.00900 -0.00837 -0.01728
+ 49 O -0.05977 0.00195 -0.00140
+ 50 O -0.02731 -0.02004 -0.02971
+ 51 O -0.09082 -0.06378 -0.01651
+ 52 O 0.00094 0.09980 0.03316
+ 53 O 0.06183 -0.08720 -0.01059
+ 54 O 0.05631 -0.00121 0.00775
+ 55 O -0.00013 -0.01007 0.00579
+ 56 O -0.02855 -0.01655 0.05846
+ 57 O 0.09062 -0.01369 -0.04421
+ 58 O 0.09291 -0.02206 -0.05534
+ 59 O -0.02847 0.02808 0.00603
+ 60 O 0.03862 0.05735 0.08762
+ 61 O 0.05789 0.08455 -0.01592
+ 62 O 0.01926 0.05497 0.00697
+ 63 O -0.02050 -0.10561 0.03427
+ 64 O 0.00317 -0.01937 0.00260
+ 65 O 0.03774 0.00750 -0.02588
+ 66 O -0.05312 0.08201 -0.05614
+ 67 O 0.06557 -0.00033 0.00670
+ 68 O 0.03615 -0.00904 0.06517
+ 69 O -0.08863 -0.05197 0.04384
+ 70 O 0.02613 0.03607 0.06439
+ 71 O 0.01960 0.02010 0.02349
+ 72 O 0.01673 0.04097 0.09212
+ 73 O -0.06553 0.06550 0.04992
+ 74 O 0.01369 0.05974 0.04516
+ 75 O -0.03845 -0.00429 0.03740
+ 76 O -0.02294 -0.01564 0.05111
+ 77 O -0.04327 -0.00660 0.01867
+ 78 O -0.00529 -0.01531 -0.04324
+ 79 O -0.07993 -0.04165 0.05130
+ 80 O -0.05165 -0.04812 -0.05366
+ 81 O -0.00309 0.01811 -0.02564
+ 82 O 0.01102 0.03551 -0.01419
+ 83 O 0.00326 0.01906 0.03352
+ 84 O -0.00226 0.09847 0.03566
+ 85 O -0.02032 0.05001 0.02935
+ 86 O -0.00452 0.00687 0.00484
+ 87 O 0.02893 0.01775 -0.04744
+ 88 O 0.05288 0.01021 -0.01195
+ 89 O -0.00537 -0.04074 -0.07842
+ 90 O -0.04351 0.08469 -0.06170
+ 91 O 0.04685 -0.04075 -0.09012
+ 92 O -0.02676 0.01479 -0.01249
+ 93 O -0.00171 0.00812 0.00070
+ 94 O 0.05423 0.04837 0.07013
+ 95 O -0.02201 -0.11797 -0.07791
+ 96 O -0.04000 -0.07909 -0.09531
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg OMg
+ O MO O O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ MgO O MgO
+ O Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.293544 0.158287 7.824043 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.582081 -2.133332 7.129402 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157688 5.242803 7.828523 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.442601 2.908072 7.069932 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.874234 0.129122 7.829693 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.713854 0.568413 6.399387 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.585611 -2.200321 7.122870 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.023421 -1.796028 5.713641 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.618407 -1.293350 4.290129 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.009963 5.230848 7.893805 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.655751 5.681178 6.436430 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.758139 2.890438 7.183356 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859366 3.320369 5.704944 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.811379 3.793524 4.280036 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.435346 0.561799 6.415869 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.876345 0.912967 4.980077 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.727343 1.387855 3.551891 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.169454 -1.738320 5.697231 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.618610 -1.349324 4.254341 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007158 -0.817164 2.850850 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.626662 5.673197 6.449950 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.002479 6.096097 4.976053 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.656835 6.599157 3.549138 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.250742 3.323008 5.714031 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.731524 3.758403 4.274233 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.878141 4.220594 2.814472 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.997169 1.027396 4.987229 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.434780 1.438658 3.557502 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.873546 1.826972 2.115655 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156600 -0.825515 2.857273 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.611822 -0.409162 1.402327 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.000900 0.034933 -0.025374 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.157398 6.094580 4.984697 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.638873 6.576083 3.513758 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.013576 7.050494 2.075285 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.258635 4.209301 2.818579 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.754749 4.681337 1.378353 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.815749 5.070156 0.025718 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.008464 1.899441 2.137027 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.447803 2.339377 0.701677 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.702864 -0.406425 1.414707 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152588 0.001962 0.013639 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.153571 6.985241 2.135755 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.580271 7.401753 0.714666 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.876293 4.627127 1.472017 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.341401 5.081740 -0.028404 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.601692 2.298993 0.717936 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.718287 7.436764 0.692879 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.010362 4.324293 4.421732 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.310945 -0.144681 4.653900 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.306402 7.735487 3.916029 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.452233 4.948297 4.622140 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.113356 2.601645 3.910947 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.936306 -0.271149 4.708944 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.835984 0.309328 3.214684 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.891820 7.749461 3.877370 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.840942 8.211917 2.467860 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.272924 8.595037 1.098587 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.153148 5.139013 4.675330 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.881473 5.370227 3.172909 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.021935 2.123587 3.804242 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.714725 2.988241 2.511234 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.164438 3.474364 1.052907 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.858122 0.202094 3.165875 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.911812 0.691630 1.677749 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.853897 1.176979 0.350808 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.809020 8.258020 2.450825 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.881829 8.650140 1.038751 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.727811 6.497183 8.235047 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.066127 5.682418 2.898035 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.737719 5.855912 1.763472 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.049925 6.184228 0.471874 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.570190 3.016050 2.449642 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.044017 3.434470 1.053096 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.610935 1.261932 8.227824 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.330736 0.773204 1.759703 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.740900 1.191196 0.332957 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.299670 -0.998142 7.454215 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.446493 6.424731 8.197166 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.326457 6.861432 6.762918 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.792743 7.255918 5.346963 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.534552 5.813141 1.681007 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.899606 6.271577 0.229498 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.531021 4.015543 7.556152 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.553286 1.305740 8.143747 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.141294 1.727392 6.758546 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.559169 2.113900 5.366632 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.845098 -1.015871 7.499731 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.481896 -0.546767 6.072086 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.885907 6.803324 6.825700 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.548812 7.352344 5.409182 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.734055 4.071717 7.485481 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.429318 4.467507 6.076285 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.049697 1.690188 6.752832 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.602144 2.142696 5.305392 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.738864 -0.647173 6.063904 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.073786 4.548166 6.451216 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:07:24 100.954607 -3.44 +0.0000
+iter: 2 18:07:29 100.954124 -4.43 -3.63 +0.0000
+iter: 3 18:07:34 100.954030c -5.41 -3.62 +0.0000
+iter: 4 18:07:39 100.954828c -5.40 -3.61 +0.0000
+iter: 5 18:07:44 100.954787c -6.65 -4.06c +0.0000
+iter: 6 18:07:49 100.954478c -5.82 -4.05c +0.0000
+iter: 7 18:07:54 100.954736c -6.35 -4.16c +0.0000
+iter: 8 18:07:59 100.954777c -7.23 -4.52c +0.0000
+iter: 9 18:08:04 100.954744c -7.42c -4.70c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-7.952933, -5.695080, 2.672533) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1197.647976
+Potential: +1841.136464
+External: +0.000000
+XC: -552.588462
+Entropy (-ST): -0.014560
+Local: +10.061998
+SIC: +0.000000
+--------------------------
+Free energy: +100.947463
+Extrapolated: +100.954744
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.09960 1.00000 -67.09960 1.00000
+ 1 -66.96361 1.00000 -66.96361 1.00000
+ 2 -66.95759 1.00000 -66.95759 1.00000
+ 3 -66.95437 1.00000 -66.95437 1.00000
+ 4 -66.94693 1.00000 -66.94693 1.00000
+ 5 -66.94358 1.00000 -66.94358 1.00000
+ 6 -66.94240 1.00000 -66.94240 1.00000
+ 7 -66.93278 1.00000 -66.93278 1.00000
+ 8 -66.92606 1.00000 -66.92606 1.00000
+ 9 -66.91657 1.00000 -66.91657 1.00000
+ 10 -66.91333 1.00000 -66.91333 1.00000
+ 11 -66.90986 1.00000 -66.90986 1.00000
+ 12 -66.90576 1.00000 -66.90576 1.00000
+ 13 -66.90376 1.00000 -66.90376 1.00000
+ 14 -66.90141 1.00000 -66.90141 1.00000
+ 15 -66.90022 1.00000 -66.90022 1.00000
+ 16 -66.89125 1.00000 -66.89125 1.00000
+ 17 -66.88730 1.00000 -66.88730 1.00000
+ 18 -66.86161 1.00000 -66.86161 1.00000
+ 19 -66.86061 1.00000 -66.86061 1.00000
+ 20 -66.85893 1.00000 -66.85893 1.00000
+ 21 -66.85587 1.00000 -66.85587 1.00000
+ 22 -66.85526 1.00000 -66.85526 1.00000
+ 23 -66.85443 1.00000 -66.85443 1.00000
+ 24 -66.80256 1.00000 -66.80256 1.00000
+ 25 -66.80184 1.00000 -66.80184 1.00000
+ 26 -66.78255 1.00000 -66.78255 1.00000
+ 27 -66.77657 1.00000 -66.77657 1.00000
+ 28 -66.76958 1.00000 -66.76958 1.00000
+ 29 -66.76909 1.00000 -66.76909 1.00000
+ 30 -66.74548 1.00000 -66.74548 1.00000
+ 31 -66.74062 1.00000 -66.74062 1.00000
+ 32 -66.68227 1.00000 -66.68227 1.00000
+ 33 -66.67395 1.00000 -66.67395 1.00000
+ 34 -66.64334 1.00000 -66.64334 1.00000
+ 35 -66.63891 1.00000 -66.63891 1.00000
+ 36 -66.60326 1.00000 -66.60326 1.00000
+ 37 -66.60085 1.00000 -66.60085 1.00000
+ 38 -66.58977 1.00000 -66.58977 1.00000
+ 39 -66.54989 1.00000 -66.54989 1.00000
+ 40 -66.54567 1.00000 -66.54567 1.00000
+ 41 -66.54552 1.00000 -66.54552 1.00000
+ 42 -66.54368 1.00000 -66.54368 1.00000
+ 43 -66.52532 1.00000 -66.52532 1.00000
+ 44 -66.48537 1.00000 -66.48537 1.00000
+ 45 -66.44412 1.00000 -66.44412 1.00000
+ 46 -66.40809 1.00000 -66.40809 1.00000
+ 47 -66.40506 1.00000 -66.40506 1.00000
+ 48 -33.85170 1.00000 -33.85170 1.00000
+ 49 -33.83149 1.00000 -33.83149 1.00000
+ 50 -33.82363 1.00000 -33.82363 1.00000
+ 51 -33.71504 1.00000 -33.71504 1.00000
+ 52 -33.71278 1.00000 -33.71278 1.00000
+ 53 -33.71015 1.00000 -33.71015 1.00000
+ 54 -33.70804 1.00000 -33.70804 1.00000
+ 55 -33.70750 1.00000 -33.70750 1.00000
+ 56 -33.70541 1.00000 -33.70541 1.00000
+ 57 -33.70378 1.00000 -33.70378 1.00000
+ 58 -33.70003 1.00000 -33.70003 1.00000
+ 59 -33.69791 1.00000 -33.69791 1.00000
+ 60 -33.69636 1.00000 -33.69636 1.00000
+ 61 -33.69253 1.00000 -33.69253 1.00000
+ 62 -33.69161 1.00000 -33.69161 1.00000
+ 63 -33.68875 1.00000 -33.68875 1.00000
+ 64 -33.68811 1.00000 -33.68811 1.00000
+ 65 -33.68469 1.00000 -33.68469 1.00000
+ 66 -33.67836 1.00000 -33.67836 1.00000
+ 67 -33.67747 1.00000 -33.67747 1.00000
+ 68 -33.67519 1.00000 -33.67519 1.00000
+ 69 -33.67368 1.00000 -33.67368 1.00000
+ 70 -33.66996 1.00000 -33.66996 1.00000
+ 71 -33.66786 1.00000 -33.66786 1.00000
+ 72 -33.66703 1.00000 -33.66703 1.00000
+ 73 -33.66495 1.00000 -33.66495 1.00000
+ 74 -33.66261 1.00000 -33.66261 1.00000
+ 75 -33.66063 1.00000 -33.66063 1.00000
+ 76 -33.65937 1.00000 -33.65937 1.00000
+ 77 -33.65901 1.00000 -33.65901 1.00000
+ 78 -33.65707 1.00000 -33.65707 1.00000
+ 79 -33.65605 1.00000 -33.65605 1.00000
+ 80 -33.65416 1.00000 -33.65416 1.00000
+ 81 -33.65371 1.00000 -33.65371 1.00000
+ 82 -33.64970 1.00000 -33.64970 1.00000
+ 83 -33.64718 1.00000 -33.64718 1.00000
+ 84 -33.64649 1.00000 -33.64649 1.00000
+ 85 -33.64494 1.00000 -33.64494 1.00000
+ 86 -33.63946 1.00000 -33.63946 1.00000
+ 87 -33.63744 1.00000 -33.63744 1.00000
+ 88 -33.63616 1.00000 -33.63616 1.00000
+ 89 -33.63355 1.00000 -33.63355 1.00000
+ 90 -33.63268 1.00000 -33.63268 1.00000
+ 91 -33.63060 1.00000 -33.63060 1.00000
+ 92 -33.62950 1.00000 -33.62950 1.00000
+ 93 -33.62873 1.00000 -33.62873 1.00000
+ 94 -33.62699 1.00000 -33.62699 1.00000
+ 95 -33.62484 1.00000 -33.62484 1.00000
+ 96 -33.62310 1.00000 -33.62310 1.00000
+ 97 -33.61922 1.00000 -33.61922 1.00000
+ 98 -33.61651 1.00000 -33.61651 1.00000
+ 99 -33.61481 1.00000 -33.61481 1.00000
+ 100 -33.61353 1.00000 -33.61353 1.00000
+ 101 -33.61256 1.00000 -33.61256 1.00000
+ 102 -33.61126 1.00000 -33.61126 1.00000
+ 103 -33.61011 1.00000 -33.61011 1.00000
+ 104 -33.60780 1.00000 -33.60780 1.00000
+ 105 -33.60513 1.00000 -33.60513 1.00000
+ 106 -33.60477 1.00000 -33.60477 1.00000
+ 107 -33.60271 1.00000 -33.60271 1.00000
+ 108 -33.60068 1.00000 -33.60068 1.00000
+ 109 -33.60002 1.00000 -33.60002 1.00000
+ 110 -33.59920 1.00000 -33.59920 1.00000
+ 111 -33.59632 1.00000 -33.59632 1.00000
+ 112 -33.59003 1.00000 -33.59003 1.00000
+ 113 -33.58297 1.00000 -33.58297 1.00000
+ 114 -33.58133 1.00000 -33.58133 1.00000
+ 115 -33.57756 1.00000 -33.57756 1.00000
+ 116 -33.57551 1.00000 -33.57551 1.00000
+ 117 -33.56981 1.00000 -33.56981 1.00000
+ 118 -33.56759 1.00000 -33.56759 1.00000
+ 119 -33.56673 1.00000 -33.56673 1.00000
+ 120 -33.55428 1.00000 -33.55428 1.00000
+ 121 -33.54842 1.00000 -33.54842 1.00000
+ 122 -33.54218 1.00000 -33.54218 1.00000
+ 123 -33.54003 1.00000 -33.54003 1.00000
+ 124 -33.53463 1.00000 -33.53463 1.00000
+ 125 -33.53159 1.00000 -33.53159 1.00000
+ 126 -33.52958 1.00000 -33.52958 1.00000
+ 127 -33.52292 1.00000 -33.52292 1.00000
+ 128 -33.52217 1.00000 -33.52217 1.00000
+ 129 -33.52107 1.00000 -33.52107 1.00000
+ 130 -33.51440 1.00000 -33.51440 1.00000
+ 131 -33.51257 1.00000 -33.51257 1.00000
+ 132 -33.50396 1.00000 -33.50396 1.00000
+ 133 -33.50128 1.00000 -33.50128 1.00000
+ 134 -33.49872 1.00000 -33.49872 1.00000
+ 135 -33.49690 1.00000 -33.49690 1.00000
+ 136 -33.49062 1.00000 -33.49062 1.00000
+ 137 -33.48906 1.00000 -33.48906 1.00000
+ 138 -33.48781 1.00000 -33.48781 1.00000
+ 139 -33.48499 1.00000 -33.48499 1.00000
+ 140 -33.48089 1.00000 -33.48089 1.00000
+ 141 -33.47361 1.00000 -33.47361 1.00000
+ 142 -33.45400 1.00000 -33.45400 1.00000
+ 143 -33.44925 1.00000 -33.44925 1.00000
+ 144 -33.43685 1.00000 -33.43685 1.00000
+ 145 -33.43565 1.00000 -33.43565 1.00000
+ 146 -33.42722 1.00000 -33.42722 1.00000
+ 147 -33.41824 1.00000 -33.41824 1.00000
+ 148 -33.40115 1.00000 -33.40115 1.00000
+ 149 -33.39656 1.00000 -33.39656 1.00000
+ 150 -33.38825 1.00000 -33.38825 1.00000
+ 151 -33.38403 1.00000 -33.38403 1.00000
+ 152 -33.37849 1.00000 -33.37849 1.00000
+ 153 -33.37054 1.00000 -33.37054 1.00000
+ 154 -33.35850 1.00000 -33.35850 1.00000
+ 155 -33.35717 1.00000 -33.35717 1.00000
+ 156 -33.35598 1.00000 -33.35598 1.00000
+ 157 -33.35212 1.00000 -33.35212 1.00000
+ 158 -33.34314 1.00000 -33.34314 1.00000
+ 159 -33.33914 1.00000 -33.33914 1.00000
+ 160 -33.33474 1.00000 -33.33474 1.00000
+ 161 -33.33399 1.00000 -33.33399 1.00000
+ 162 -33.31996 1.00000 -33.31996 1.00000
+ 163 -33.30667 1.00000 -33.30667 1.00000
+ 164 -33.30533 1.00000 -33.30533 1.00000
+ 165 -33.30247 1.00000 -33.30247 1.00000
+ 166 -33.30187 1.00000 -33.30187 1.00000
+ 167 -33.29864 1.00000 -33.29864 1.00000
+ 168 -33.29731 1.00000 -33.29731 1.00000
+ 169 -33.29310 1.00000 -33.29310 1.00000
+ 170 -33.29194 1.00000 -33.29194 1.00000
+ 171 -33.28532 1.00000 -33.28532 1.00000
+ 172 -33.28284 1.00000 -33.28284 1.00000
+ 173 -33.27725 1.00000 -33.27725 1.00000
+ 174 -33.27461 1.00000 -33.27461 1.00000
+ 175 -33.26038 1.00000 -33.26038 1.00000
+ 176 -33.24535 1.00000 -33.24535 1.00000
+ 177 -33.24005 1.00000 -33.24005 1.00000
+ 178 -33.23775 1.00000 -33.23775 1.00000
+ 179 -33.23017 1.00000 -33.23017 1.00000
+ 180 -33.22652 1.00000 -33.22652 1.00000
+ 181 -33.21434 1.00000 -33.21434 1.00000
+ 182 -33.20018 1.00000 -33.20018 1.00000
+ 183 -33.19503 1.00000 -33.19503 1.00000
+ 184 -33.17581 1.00000 -33.17581 1.00000
+ 185 -33.16847 1.00000 -33.16847 1.00000
+ 186 -33.16192 1.00000 -33.16192 1.00000
+ 187 -33.15646 1.00000 -33.15646 1.00000
+ 188 -33.15315 1.00000 -33.15315 1.00000
+ 189 -33.12075 1.00000 -33.12075 1.00000
+ 190 -33.08529 1.00000 -33.08529 1.00000
+ 191 -33.06870 1.00000 -33.06870 1.00000
+ 192 -14.47201 1.00000 -14.47201 1.00000
+ 193 -14.00294 1.00000 -14.00294 1.00000
+ 194 -13.98121 1.00000 -13.98121 1.00000
+ 195 -13.93564 1.00000 -13.93564 1.00000
+ 196 -13.93531 1.00000 -13.93531 1.00000
+ 197 -13.91425 1.00000 -13.91425 1.00000
+ 198 -13.88000 1.00000 -13.88000 1.00000
+ 199 -13.86160 1.00000 -13.86160 1.00000
+ 200 -13.78802 1.00000 -13.78802 1.00000
+ 201 -13.77311 1.00000 -13.77311 1.00000
+ 202 -13.75538 1.00000 -13.75538 1.00000
+ 203 -13.65758 1.00000 -13.65758 1.00000
+ 204 -13.63487 1.00000 -13.63487 1.00000
+ 205 -13.60606 1.00000 -13.60606 1.00000
+ 206 -13.58400 1.00000 -13.58400 1.00000
+ 207 -13.54580 1.00000 -13.54580 1.00000
+ 208 -13.50098 1.00000 -13.50098 1.00000
+ 209 -13.48722 1.00000 -13.48722 1.00000
+ 210 -13.48536 1.00000 -13.48536 1.00000
+ 211 -13.45593 1.00000 -13.45593 1.00000
+ 212 -13.44202 1.00000 -13.44202 1.00000
+ 213 -13.42966 1.00000 -13.42966 1.00000
+ 214 -13.41525 1.00000 -13.41525 1.00000
+ 215 -13.41190 1.00000 -13.41190 1.00000
+ 216 -13.40481 1.00000 -13.40481 1.00000
+ 217 -13.39583 1.00000 -13.39583 1.00000
+ 218 -13.37135 1.00000 -13.37135 1.00000
+ 219 -13.35964 1.00000 -13.35964 1.00000
+ 220 -13.35571 1.00000 -13.35571 1.00000
+ 221 -13.33809 1.00000 -13.33809 1.00000
+ 222 -13.33046 1.00000 -13.33046 1.00000
+ 223 -13.30315 1.00000 -13.30315 1.00000
+ 224 -13.30138 1.00000 -13.30138 1.00000
+ 225 -13.28454 1.00000 -13.28454 1.00000
+ 226 -13.26677 1.00000 -13.26677 1.00000
+ 227 -13.26035 1.00000 -13.26035 1.00000
+ 228 -13.23716 1.00000 -13.23716 1.00000
+ 229 -13.23519 1.00000 -13.23519 1.00000
+ 230 -13.22026 1.00000 -13.22026 1.00000
+ 231 -13.19929 1.00000 -13.19929 1.00000
+ 232 -13.16891 1.00000 -13.16891 1.00000
+ 233 -13.14746 1.00000 -13.14746 1.00000
+ 234 -13.11470 1.00000 -13.11470 1.00000
+ 235 -13.10911 1.00000 -13.10911 1.00000
+ 236 -12.57798 1.00000 -12.57798 1.00000
+ 237 -12.17171 1.00000 -12.17171 1.00000
+ 238 -12.14467 1.00000 -12.14467 1.00000
+ 239 -12.13698 1.00000 -12.13698 1.00000
+ 240 -11.06950 1.00000 -11.06950 1.00000
+ 241 0.36025 1.00000 0.36025 1.00000
+ 242 0.36666 1.00000 0.36666 1.00000
+ 243 0.37096 1.00000 0.37096 1.00000
+ 244 0.38056 1.00000 0.38056 1.00000
+ 245 0.83866 1.00000 0.83866 1.00000
+ 246 0.84020 1.00000 0.84020 1.00000
+ 247 0.90712 1.00000 0.90712 1.00000
+ 248 1.19476 1.00000 1.19476 1.00000
+ 249 1.26149 1.00000 1.26149 1.00000
+ 250 1.27102 1.00000 1.27102 1.00000
+ 251 1.34411 1.00000 1.34411 1.00000
+ 252 1.36086 1.00000 1.36086 1.00000
+ 253 1.40560 1.00000 1.40560 1.00000
+ 254 1.41996 1.00000 1.41996 1.00000
+ 255 1.45327 1.00000 1.45327 1.00000
+ 256 1.46643 1.00000 1.46643 1.00000
+ 257 1.47378 1.00000 1.47378 1.00000
+ 258 1.47880 1.00000 1.47880 1.00000
+ 259 1.50730 1.00000 1.50730 1.00000
+ 260 1.51929 1.00000 1.51929 1.00000
+ 261 1.52686 1.00000 1.52686 1.00000
+ 262 1.55657 1.00000 1.55657 1.00000
+ 263 1.55793 1.00000 1.55793 1.00000
+ 264 1.59275 1.00000 1.59275 1.00000
+ 265 1.62408 1.00000 1.62408 1.00000
+ 266 1.64125 1.00000 1.64125 1.00000
+ 267 1.67866 1.00000 1.67866 1.00000
+ 268 1.73179 1.00000 1.73179 1.00000
+ 269 1.79402 1.00000 1.79402 1.00000
+ 270 1.80888 1.00000 1.80888 1.00000
+ 271 1.81629 1.00000 1.81629 1.00000
+ 272 1.83845 1.00000 1.83845 1.00000
+ 273 1.92379 1.00000 1.92379 1.00000
+ 274 1.94951 1.00000 1.94951 1.00000
+ 275 2.07082 1.00000 2.07082 1.00000
+ 276 2.08238 1.00000 2.08238 1.00000
+ 277 2.11797 1.00000 2.11797 1.00000
+ 278 2.17262 1.00000 2.17262 1.00000
+ 279 2.18499 1.00000 2.18499 1.00000
+ 280 2.22168 1.00000 2.22168 1.00000
+ 281 2.34694 1.00000 2.34694 1.00000
+ 282 2.39730 1.00000 2.39730 1.00000
+ 283 2.40711 1.00000 2.40711 1.00000
+ 284 2.44853 1.00000 2.44853 1.00000
+ 285 2.45402 1.00000 2.45402 1.00000
+ 286 2.47070 1.00000 2.47070 1.00000
+ 287 2.56220 1.00000 2.56220 1.00000
+ 288 2.61092 1.00000 2.61092 1.00000
+ 289 2.62407 1.00000 2.62407 1.00000
+ 290 2.63138 1.00000 2.63138 1.00000
+ 291 2.64409 1.00000 2.64409 1.00000
+ 292 2.69791 1.00000 2.69791 1.00000
+ 293 2.71125 1.00000 2.71125 1.00000
+ 294 2.81821 1.00000 2.81821 1.00000
+ 295 2.84046 1.00000 2.84046 1.00000
+ 296 2.90619 1.00000 2.90619 1.00000
+ 297 2.90682 1.00000 2.90682 1.00000
+ 298 3.00698 1.00000 3.00698 1.00000
+ 299 3.08610 1.00000 3.08610 1.00000
+ 300 3.09419 1.00000 3.09419 1.00000
+ 301 3.18949 1.00000 3.18949 1.00000
+ 302 3.22977 1.00000 3.22977 1.00000
+ 303 3.23892 1.00000 3.23892 1.00000
+ 304 3.33250 1.00000 3.33250 1.00000
+ 305 3.44011 1.00000 3.44011 1.00000
+ 306 3.48383 1.00000 3.48383 1.00000
+ 307 3.50565 1.00000 3.50565 1.00000
+ 308 3.53901 1.00000 3.53901 1.00000
+ 309 3.64266 1.00000 3.64266 1.00000
+ 310 3.66133 1.00000 3.66133 1.00000
+ 311 3.98001 1.00000 3.98001 1.00000
+ 312 3.99116 1.00000 3.99116 1.00000
+ 313 4.01536 1.00000 4.01536 1.00000
+ 314 4.01813 1.00000 4.01813 1.00000
+ 315 4.03239 1.00000 4.03239 1.00000
+ 316 4.03407 1.00000 4.03407 1.00000
+ 317 4.05360 1.00000 4.05360 1.00000
+ 318 4.06311 1.00000 4.06311 1.00000
+ 319 4.08409 1.00000 4.08409 1.00000
+ 320 4.09318 1.00000 4.09318 1.00000
+ 321 4.13866 1.00000 4.13866 1.00000
+ 322 4.15376 1.00000 4.15376 1.00000
+ 323 4.18059 1.00000 4.18059 1.00000
+ 324 4.19671 1.00000 4.19671 1.00000
+ 325 4.21260 1.00000 4.21260 1.00000
+ 326 4.22749 1.00000 4.22749 1.00000
+ 327 4.22791 1.00000 4.22791 1.00000
+ 328 4.23508 1.00000 4.23508 1.00000
+ 329 4.25877 1.00000 4.25877 1.00000
+ 330 4.27161 1.00000 4.27161 1.00000
+ 331 4.28387 1.00000 4.28387 1.00000
+ 332 4.29695 1.00000 4.29695 1.00000
+ 333 4.31488 1.00000 4.31488 1.00000
+ 334 4.32538 1.00000 4.32538 1.00000
+ 335 4.34235 1.00000 4.34235 1.00000
+ 336 4.34506 1.00000 4.34506 1.00000
+ 337 4.39159 1.00000 4.39159 1.00000
+ 338 4.41441 1.00000 4.41441 1.00000
+ 339 4.44713 1.00000 4.44713 1.00000
+ 340 4.46608 1.00000 4.46608 1.00000
+ 341 4.48226 1.00000 4.48226 1.00000
+ 342 4.50300 1.00000 4.50300 1.00000
+ 343 4.51005 1.00000 4.51005 1.00000
+ 344 4.51173 1.00000 4.51173 1.00000
+ 345 4.54096 1.00000 4.54096 1.00000
+ 346 4.55854 1.00000 4.55854 1.00000
+ 347 4.56002 1.00000 4.56002 1.00000
+ 348 4.58312 1.00000 4.58312 1.00000
+ 349 4.59832 1.00000 4.59832 1.00000
+ 350 4.61138 1.00000 4.61138 1.00000
+ 351 4.64273 1.00000 4.64273 1.00000
+ 352 4.65429 1.00000 4.65429 1.00000
+ 353 4.66577 1.00000 4.66577 1.00000
+ 354 4.71161 1.00000 4.71161 1.00000
+ 355 4.73200 1.00000 4.73200 1.00000
+ 356 4.75076 1.00000 4.75076 1.00000
+ 357 4.76238 1.00000 4.76238 1.00000
+ 358 4.76663 1.00000 4.76663 1.00000
+ 359 4.79077 1.00000 4.79077 1.00000
+ 360 4.80119 1.00000 4.80119 1.00000
+ 361 4.81813 1.00000 4.81813 1.00000
+ 362 4.82624 1.00000 4.82624 1.00000
+ 363 4.84289 1.00000 4.84289 1.00000
+ 364 4.85706 1.00000 4.85706 1.00000
+ 365 4.92636 1.00000 4.92636 1.00000
+ 366 4.95443 1.00000 4.95443 1.00000
+ 367 4.98051 1.00000 4.98051 1.00000
+ 368 5.02333 1.00000 5.02333 1.00000
+ 369 5.04241 1.00000 5.04241 1.00000
+ 370 5.04840 1.00000 5.04840 1.00000
+ 371 5.10907 1.00000 5.10907 1.00000
+ 372 5.12868 1.00000 5.12868 1.00000
+ 373 5.18387 1.00000 5.18387 1.00000
+ 374 5.21063 1.00000 5.21063 1.00000
+ 375 5.26662 1.00000 5.26662 1.00000
+ 376 5.30784 1.00000 5.30784 1.00000
+ 377 5.42868 1.00000 5.42868 1.00000
+ 378 5.44093 1.00000 5.44093 1.00000
+ 379 5.55232 1.00000 5.55232 1.00000
+ 380 5.56409 1.00000 5.56409 1.00000
+ 381 5.66591 1.00000 5.66591 1.00000
+ 382 5.70039 1.00000 5.70039 1.00000
+ 383 5.70959 1.00000 5.70959 1.00000
+ 384 5.72713 1.00000 5.72713 1.00000
+ 385 7.62497 0.99936 7.62497 0.99936
+ 386 7.70537 0.99857 7.70537 0.99857
+ 387 7.79173 0.99661 7.79173 0.99661
+ 388 8.88031 0.00547 8.88031 0.00547
+ 389 11.71193 0.00000 11.71193 0.00000
+ 390 11.95214 0.00000 11.95214 0.00000
+ 391 12.47542 0.00000 12.47542 0.00000
+ 392 12.49397 0.00000 12.49397 0.00000
+ 393 12.50346 0.00000 12.50346 0.00000
+ 394 12.57137 0.00000 12.57137 0.00000
+ 395 12.57947 0.00000 12.57947 0.00000
+ 396 12.62480 0.00000 12.62480 0.00000
+ 397 12.63607 0.00000 12.63607 0.00000
+ 398 12.78747 0.00000 12.78747 0.00000
+ 399 12.82825 0.00000 12.82825 0.00000
+ 400 12.95196 0.00000 12.95196 0.00000
+ 401 13.16333 0.00000 13.16333 0.00000
+ 402 13.28924 0.00000 13.28924 0.00000
+ 403 13.30378 0.00000 13.30378 0.00000
+ 404 13.45964 0.00000 13.45964 0.00000
+ 405 13.94250 0.00000 13.94250 0.00000
+ 406 14.03053 0.00000 14.03053 0.00000
+ 407 14.05196 0.00000 14.05196 0.00000
+ 408 14.14866 0.00000 14.14866 0.00000
+ 409 14.20010 0.00000 14.20010 0.00000
+ 410 14.24477 0.00000 14.24477 0.00000
+ 411 14.41243 0.00000 14.41243 0.00000
+ 412 14.46753 0.00000 14.46753 0.00000
+ 413 14.48438 0.00000 14.48438 0.00000
+ 414 14.56636 0.00000 14.56636 0.00000
+ 415 14.65020 0.00000 14.65020 0.00000
+ 416 14.66255 0.00000 14.66255 0.00000
+ 417 14.82532 0.00000 14.82532 0.00000
+ 418 14.85974 0.00000 14.85974 0.00000
+ 419 14.92178 0.00000 14.92178 0.00000
+ 420 14.98995 0.00000 14.98995 0.00000
+ 421 15.09228 0.00000 15.09228 0.00000
+ 422 15.14004 0.00000 15.14004 0.00000
+ 423 15.15391 0.00000 15.15391 0.00000
+ 424 15.25849 0.00000 15.25849 0.00000
+ 425 15.29542 0.00000 15.29542 0.00000
+ 426 15.32053 0.00000 15.32053 0.00000
+ 427 15.40899 0.00000 15.40899 0.00000
+ 428 15.47548 0.00000 15.47548 0.00000
+ 429 15.48137 0.00000 15.48137 0.00000
+ 430 15.59236 0.00000 15.59236 0.00000
+ 431 15.66224 0.00000 15.66224 0.00000
+ 432 15.66264 0.00000 15.66264 0.00000
+ 433 15.76926 0.00000 15.76926 0.00000
+ 434 15.78615 0.00000 15.78615 0.00000
+ 435 15.87750 0.00000 15.87750 0.00000
+ 436 15.91802 0.00000 15.91802 0.00000
+ 437 15.92529 0.00000 15.92529 0.00000
+ 438 16.01451 0.00000 16.01451 0.00000
+ 439 16.20980 0.00000 16.20980 0.00000
+ 440 16.30973 0.00000 16.30973 0.00000
+ 441 16.34310 0.00000 16.34310 0.00000
+ 442 16.36266 0.00000 16.36266 0.00000
+ 443 16.49056 0.00000 16.49056 0.00000
+ 444 16.49485 0.00000 16.49485 0.00000
+ 445 16.56566 0.00000 16.56566 0.00000
+ 446 16.68019 0.00000 16.68019 0.00000
+ 447 16.69522 0.00000 16.69522 0.00000
+ 448 16.80232 0.00000 16.80232 0.00000
+ 449 16.84365 0.00000 16.84365 0.00000
+ 450 16.84478 0.00000 16.84478 0.00000
+ 451 16.87828 0.00000 16.87828 0.00000
+ 452 16.91115 0.00000 16.91115 0.00000
+ 453 16.96670 0.00000 16.96670 0.00000
+ 454 16.98861 0.00000 16.98861 0.00000
+ 455 17.05164 0.00000 17.05164 0.00000
+ 456 17.07101 0.00000 17.07101 0.00000
+ 457 17.08729 0.00000 17.08729 0.00000
+ 458 17.16260 0.00000 17.16260 0.00000
+ 459 17.17596 0.00000 17.17596 0.00000
+ 460 17.22145 0.00000 17.22145 0.00000
+ 461 17.22994 0.00000 17.22994 0.00000
+ 462 17.31485 0.00000 17.31485 0.00000
+ 463 17.34599 0.00000 17.34599 0.00000
+ 464 17.36575 0.00000 17.36575 0.00000
+ 465 17.39607 0.00000 17.39607 0.00000
+ 466 17.42258 0.00000 17.42258 0.00000
+ 467 17.46563 0.00000 17.46563 0.00000
+ 468 17.59723 0.00000 17.59723 0.00000
+ 469 17.62115 0.00000 17.62115 0.00000
+
+Fermi level: 8.35999
+
+Gap: 1.089 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01757 0.04406 -0.05235
+ 1 Mg -0.04337 -0.02340 0.02936
+ 2 Mg -0.01623 0.06054 0.01155
+ 3 Mg 0.01706 -0.00553 0.00214
+ 4 Mg 0.01335 -0.01858 0.04841
+ 5 Mg 0.02419 0.03706 0.02447
+ 6 Mg -0.02345 -0.02862 -0.05028
+ 7 Mg 0.06416 -0.04546 -0.00812
+ 8 Mg -0.05215 0.01069 -0.05586
+ 9 Mg 0.05829 -0.04327 0.04476
+ 10 Mg -0.02509 -0.01381 -0.04632
+ 11 Mg 0.04610 -0.04641 0.07157
+ 12 Mg 0.02557 -0.15609 0.06643
+ 13 Mg -0.04173 0.04570 0.00588
+ 14 Mg 0.03722 -0.01453 0.03543
+ 15 Mg 0.03572 -0.13708 0.02914
+ 16 Mg 0.04128 -0.03548 0.00356
+ 17 Mg -0.01803 0.06061 0.01327
+ 18 Mg -0.02947 -0.06338 0.04272
+ 19 Mg -0.00409 0.01773 0.00519
+ 20 Mg 0.01570 -0.05093 0.06766
+ 21 Mg -0.03257 0.09198 -0.02847
+ 22 Mg -0.04484 0.02794 -0.01938
+ 23 Mg -0.03814 -0.01633 0.00003
+ 24 Mg 0.07987 -0.14796 0.03666
+ 25 Mg -0.08782 0.05076 -0.14416
+ 26 Mg -0.06422 0.01399 0.05003
+ 27 Mg -0.00708 0.03114 0.04006
+ 28 Mg -0.01095 -0.04437 0.03178
+ 29 Mg 0.04946 -0.00678 -0.02250
+ 30 Mg -0.02489 0.01362 -0.07069
+ 31 Mg 0.07052 -0.01191 0.00266
+ 32 Mg 0.01777 -0.01298 -0.02042
+ 33 Mg -0.02237 -0.01369 -0.04892
+ 34 Mg -0.00552 0.03559 -0.04205
+ 35 Mg -0.00809 -0.01073 0.01563
+ 36 Mg 0.01267 0.05657 -0.02337
+ 37 Mg -0.02137 0.02122 0.02165
+ 38 Mg -0.04747 0.03917 -0.03500
+ 39 Mg 0.06762 0.03534 -0.02251
+ 40 Mg -0.03343 -0.02765 0.05890
+ 41 Mg 0.00361 0.06481 0.00189
+ 42 Mg 0.00078 0.06276 0.00147
+ 43 Mg -0.02618 -0.01997 0.00256
+ 44 Mg 0.02194 0.02705 -0.00217
+ 45 Mg 0.02077 -0.00845 -0.03306
+ 46 Mg -0.02115 0.07262 -0.01420
+ 47 Mg 0.00221 0.00735 0.00781
+ 48 O -0.01530 -0.01121 -0.02979
+ 49 O -0.04458 0.00454 -0.00851
+ 50 O -0.00507 -0.01368 -0.02490
+ 51 O -0.05959 -0.06853 -0.01354
+ 52 O 0.01315 0.07840 0.02706
+ 53 O 0.05902 -0.06696 -0.01838
+ 54 O 0.03217 -0.02401 -0.00235
+ 55 O 0.00037 -0.00641 0.00551
+ 56 O -0.02412 -0.03127 0.04884
+ 57 O 0.07208 -0.01078 -0.03214
+ 58 O 0.01529 0.00926 -0.05444
+ 59 O 0.00108 0.02728 0.02600
+ 60 O 0.03987 0.00008 0.07154
+ 61 O 0.04173 0.09922 -0.05441
+ 62 O 0.02046 0.03055 0.00417
+ 63 O -0.02997 -0.08723 0.03037
+ 64 O 0.01115 -0.00413 0.01953
+ 65 O 0.04265 -0.00041 -0.01609
+ 66 O -0.03894 0.08281 -0.06470
+ 67 O 0.05892 -0.01737 0.00282
+ 68 O 0.03184 -0.02173 0.05103
+ 69 O -0.05729 -0.00194 -0.01574
+ 70 O 0.01306 0.03402 0.03861
+ 71 O 0.01832 0.04241 -0.00380
+ 72 O 0.05593 0.04079 0.08880
+ 73 O -0.09445 0.07840 0.01826
+ 74 O 0.00788 0.05653 0.03333
+ 75 O -0.03977 -0.02072 0.03898
+ 76 O -0.01280 -0.03264 0.02252
+ 77 O -0.03638 -0.01384 0.02721
+ 78 O -0.01432 -0.01426 -0.02132
+ 79 O -0.05970 -0.03215 0.04190
+ 80 O -0.06673 -0.00893 -0.04602
+ 81 O -0.03891 0.02945 -0.00599
+ 82 O 0.01491 0.03018 0.02032
+ 83 O -0.02458 0.03721 0.02030
+ 84 O -0.00847 0.07415 0.03945
+ 85 O -0.01698 0.02564 0.02564
+ 86 O 0.04477 0.01434 0.00662
+ 87 O 0.01480 0.01540 -0.03839
+ 88 O 0.05975 -0.00452 -0.01482
+ 89 O -0.00219 0.00120 -0.08069
+ 90 O -0.05767 0.08042 -0.05448
+ 91 O 0.03601 -0.05235 -0.06406
+ 92 O 0.00452 0.03737 -0.02957
+ 93 O -0.02713 0.00261 0.04304
+ 94 O 0.03192 0.03753 0.10037
+ 95 O -0.01123 -0.09802 -0.05397
+ 96 O -0.00142 -0.07626 -0.02383
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg OMg
+ O MO O O OMO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ O MgO O MgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.292890 0.161548 7.824227 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.582181 -2.132620 7.129440 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.158411 5.242338 7.826814 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.442099 2.908865 7.069866 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.877647 0.127551 7.829869 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.711005 0.570407 6.398433 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.585187 -2.206098 7.120264 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.023464 -1.800090 5.712650 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.619004 -1.290724 4.290469 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.011084 5.229156 7.894907 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.656817 5.680457 6.435978 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.760138 2.885254 7.185569 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.853649 3.313577 5.703089 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.812131 3.794371 4.280057 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.434096 0.559410 6.418643 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.880368 0.901543 4.984108 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.726917 1.386940 3.554012 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.169587 -1.737589 5.697886 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.618485 -1.353455 4.253207 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.008183 -0.813433 2.850562 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.627273 5.671447 6.451415 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.003690 6.092261 4.972901 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.660303 6.605117 3.547866 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.247554 3.323175 5.714916 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.728576 3.750112 4.277113 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.880331 4.222558 2.811028 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.994141 1.030821 4.988062 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.431835 1.439617 3.559732 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.875065 1.826169 2.117021 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156278 -0.824836 2.857424 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.611598 -0.406525 1.402428 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001710 0.038533 -0.025050 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.151432 6.095861 4.984775 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.639121 6.575576 3.512457 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.012163 7.056838 2.072908 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.257886 4.209783 2.819168 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.754124 4.682019 1.379202 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.816230 5.072129 0.028387 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.007468 1.902379 2.138174 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.448919 2.343421 0.700237 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.702103 -0.402784 1.414937 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152892 0.002742 0.014270 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.152524 6.984667 2.134172 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.582726 7.404401 0.710069 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.877952 4.629371 1.473446 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.343497 5.082697 -0.030455 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.602822 2.299469 0.720061 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.719390 7.441554 0.696670 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.012075 4.320995 4.417932 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.307028 -0.144869 4.655649 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.303284 7.736655 3.914025 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.444208 4.944726 4.621007 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.110241 2.607393 3.913099 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.933748 -0.276074 4.709897 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.837526 0.313092 3.216672 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.893817 7.749936 3.875161 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.836311 8.217027 2.470279 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.277262 8.596165 1.097199 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.147290 5.142427 4.672175 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.877242 5.371235 3.174792 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.026970 2.121563 3.812818 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.717968 2.988464 2.514195 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.166471 3.479464 1.052735 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.858614 0.196666 3.167888 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.912199 0.693092 1.678173 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.855283 1.178333 0.348875 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.808527 8.259865 2.446281 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.878878 8.656588 1.037062 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.728753 6.495986 8.236968 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.059510 5.683705 2.901733 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.736063 5.860791 1.768827 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.054302 6.184408 0.473464 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.567385 3.016655 2.452666 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.044870 3.434364 1.057237 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.613978 1.262663 8.233758 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.329996 0.776835 1.761084 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.740570 1.194573 0.335862 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.297083 -0.997532 7.454511 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.446755 6.426411 8.193614 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.322608 6.861250 6.766185 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.795464 7.248836 5.344432 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.533996 5.813382 1.676605 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.902766 6.273946 0.227327 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.529963 4.014922 7.560914 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.551657 1.312256 8.143363 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.138627 1.731826 6.760992 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.554560 2.109193 5.369362 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.841661 -1.014739 7.497568 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.481421 -0.542936 6.072803 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.887401 6.795528 6.825526 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.552948 7.353658 5.406701 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.730223 4.070126 7.478040 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.432961 4.467297 6.073513 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.055046 1.687248 6.749977 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.598739 2.144475 5.304941 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.738641 -0.659075 6.059840 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.071339 4.542701 6.445221 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:08:14 100.941498 -3.38 +0.0000
+iter: 2 18:08:19 100.940904 -4.38 -3.58 +0.0000
+iter: 3 18:08:24 100.940782c -5.37 -3.57 +0.0000
+iter: 4 18:08:29 100.941268c -5.22 -3.55 +0.0000
+iter: 5 18:08:34 100.941300c -6.45 -4.06c +0.0000
+iter: 6 18:08:39 100.941411c -6.01 -4.06c +0.0000
+iter: 7 18:08:44 100.941400c -6.51 -4.15c +0.0000
+iter: 8 18:08:50 100.941394c -7.52c -4.50c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-7.879276, -5.897832, 2.754264) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1198.070482
+Potential: +1841.486131
+External: +0.000000
+XC: -552.465700
+Entropy (-ST): -0.017568
+Local: +10.000229
+SIC: +0.000000
+--------------------------
+Free energy: +100.932610
+Extrapolated: +100.941394
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.09443 1.00000 -67.09443 1.00000
+ 1 -66.96672 1.00000 -66.96672 1.00000
+ 2 -66.96659 1.00000 -66.96659 1.00000
+ 3 -66.96337 1.00000 -66.96337 1.00000
+ 4 -66.94742 1.00000 -66.94742 1.00000
+ 5 -66.94578 1.00000 -66.94578 1.00000
+ 6 -66.93957 1.00000 -66.93957 1.00000
+ 7 -66.93677 1.00000 -66.93677 1.00000
+ 8 -66.93598 1.00000 -66.93598 1.00000
+ 9 -66.93335 1.00000 -66.93335 1.00000
+ 10 -66.93178 1.00000 -66.93178 1.00000
+ 11 -66.92443 1.00000 -66.92443 1.00000
+ 12 -66.92346 1.00000 -66.92346 1.00000
+ 13 -66.91641 1.00000 -66.91641 1.00000
+ 14 -66.91207 1.00000 -66.91207 1.00000
+ 15 -66.91023 1.00000 -66.91023 1.00000
+ 16 -66.90684 1.00000 -66.90684 1.00000
+ 17 -66.90297 1.00000 -66.90297 1.00000
+ 18 -66.86546 1.00000 -66.86546 1.00000
+ 19 -66.86471 1.00000 -66.86471 1.00000
+ 20 -66.86203 1.00000 -66.86203 1.00000
+ 21 -66.85891 1.00000 -66.85891 1.00000
+ 22 -66.85811 1.00000 -66.85811 1.00000
+ 23 -66.85706 1.00000 -66.85706 1.00000
+ 24 -66.82086 1.00000 -66.82086 1.00000
+ 25 -66.82020 1.00000 -66.82020 1.00000
+ 26 -66.77975 1.00000 -66.77975 1.00000
+ 27 -66.77362 1.00000 -66.77362 1.00000
+ 28 -66.76989 1.00000 -66.76989 1.00000
+ 29 -66.76937 1.00000 -66.76937 1.00000
+ 30 -66.74953 1.00000 -66.74953 1.00000
+ 31 -66.74465 1.00000 -66.74465 1.00000
+ 32 -66.66925 1.00000 -66.66925 1.00000
+ 33 -66.65947 1.00000 -66.65947 1.00000
+ 34 -66.64551 1.00000 -66.64551 1.00000
+ 35 -66.64117 1.00000 -66.64117 1.00000
+ 36 -66.59812 1.00000 -66.59812 1.00000
+ 37 -66.59605 1.00000 -66.59605 1.00000
+ 38 -66.58763 1.00000 -66.58763 1.00000
+ 39 -66.55090 1.00000 -66.55090 1.00000
+ 40 -66.54928 1.00000 -66.54928 1.00000
+ 41 -66.54328 1.00000 -66.54328 1.00000
+ 42 -66.53899 1.00000 -66.53899 1.00000
+ 43 -66.50782 1.00000 -66.50782 1.00000
+ 44 -66.45796 1.00000 -66.45796 1.00000
+ 45 -66.41761 1.00000 -66.41761 1.00000
+ 46 -66.37532 1.00000 -66.37532 1.00000
+ 47 -66.37189 1.00000 -66.37189 1.00000
+ 48 -33.84739 1.00000 -33.84739 1.00000
+ 49 -33.82601 1.00000 -33.82601 1.00000
+ 50 -33.81811 1.00000 -33.81811 1.00000
+ 51 -33.72424 1.00000 -33.72424 1.00000
+ 52 -33.72076 1.00000 -33.72076 1.00000
+ 53 -33.71706 1.00000 -33.71706 1.00000
+ 54 -33.71595 1.00000 -33.71595 1.00000
+ 55 -33.71228 1.00000 -33.71228 1.00000
+ 56 -33.71127 1.00000 -33.71127 1.00000
+ 57 -33.70723 1.00000 -33.70723 1.00000
+ 58 -33.70684 1.00000 -33.70684 1.00000
+ 59 -33.70305 1.00000 -33.70305 1.00000
+ 60 -33.70213 1.00000 -33.70213 1.00000
+ 61 -33.70063 1.00000 -33.70063 1.00000
+ 62 -33.69739 1.00000 -33.69739 1.00000
+ 63 -33.69299 1.00000 -33.69299 1.00000
+ 64 -33.68958 1.00000 -33.68958 1.00000
+ 65 -33.68769 1.00000 -33.68769 1.00000
+ 66 -33.68697 1.00000 -33.68697 1.00000
+ 67 -33.68604 1.00000 -33.68604 1.00000
+ 68 -33.68498 1.00000 -33.68498 1.00000
+ 69 -33.68372 1.00000 -33.68372 1.00000
+ 70 -33.68193 1.00000 -33.68193 1.00000
+ 71 -33.67821 1.00000 -33.67821 1.00000
+ 72 -33.67791 1.00000 -33.67791 1.00000
+ 73 -33.67484 1.00000 -33.67484 1.00000
+ 74 -33.67364 1.00000 -33.67364 1.00000
+ 75 -33.67245 1.00000 -33.67245 1.00000
+ 76 -33.67041 1.00000 -33.67041 1.00000
+ 77 -33.66703 1.00000 -33.66703 1.00000
+ 78 -33.66651 1.00000 -33.66651 1.00000
+ 79 -33.66524 1.00000 -33.66524 1.00000
+ 80 -33.66222 1.00000 -33.66222 1.00000
+ 81 -33.65938 1.00000 -33.65938 1.00000
+ 82 -33.65807 1.00000 -33.65807 1.00000
+ 83 -33.65695 1.00000 -33.65695 1.00000
+ 84 -33.65497 1.00000 -33.65497 1.00000
+ 85 -33.65441 1.00000 -33.65441 1.00000
+ 86 -33.65362 1.00000 -33.65362 1.00000
+ 87 -33.64969 1.00000 -33.64969 1.00000
+ 88 -33.64893 1.00000 -33.64893 1.00000
+ 89 -33.64818 1.00000 -33.64818 1.00000
+ 90 -33.64494 1.00000 -33.64494 1.00000
+ 91 -33.64260 1.00000 -33.64260 1.00000
+ 92 -33.64098 1.00000 -33.64098 1.00000
+ 93 -33.63902 1.00000 -33.63902 1.00000
+ 94 -33.63852 1.00000 -33.63852 1.00000
+ 95 -33.63770 1.00000 -33.63770 1.00000
+ 96 -33.63529 1.00000 -33.63529 1.00000
+ 97 -33.63252 1.00000 -33.63252 1.00000
+ 98 -33.63044 1.00000 -33.63044 1.00000
+ 99 -33.62931 1.00000 -33.62931 1.00000
+ 100 -33.62495 1.00000 -33.62495 1.00000
+ 101 -33.62406 1.00000 -33.62406 1.00000
+ 102 -33.61695 1.00000 -33.61695 1.00000
+ 103 -33.61496 1.00000 -33.61496 1.00000
+ 104 -33.61429 1.00000 -33.61429 1.00000
+ 105 -33.61220 1.00000 -33.61220 1.00000
+ 106 -33.61066 1.00000 -33.61066 1.00000
+ 107 -33.60947 1.00000 -33.60947 1.00000
+ 108 -33.60607 1.00000 -33.60607 1.00000
+ 109 -33.60408 1.00000 -33.60408 1.00000
+ 110 -33.60301 1.00000 -33.60301 1.00000
+ 111 -33.60147 1.00000 -33.60147 1.00000
+ 112 -33.59353 1.00000 -33.59353 1.00000
+ 113 -33.58566 1.00000 -33.58566 1.00000
+ 114 -33.58204 1.00000 -33.58204 1.00000
+ 115 -33.57977 1.00000 -33.57977 1.00000
+ 116 -33.57838 1.00000 -33.57838 1.00000
+ 117 -33.57467 1.00000 -33.57467 1.00000
+ 118 -33.57193 1.00000 -33.57193 1.00000
+ 119 -33.56892 1.00000 -33.56892 1.00000
+ 120 -33.56788 1.00000 -33.56788 1.00000
+ 121 -33.56472 1.00000 -33.56472 1.00000
+ 122 -33.55943 1.00000 -33.55943 1.00000
+ 123 -33.55698 1.00000 -33.55698 1.00000
+ 124 -33.54516 1.00000 -33.54516 1.00000
+ 125 -33.54173 1.00000 -33.54173 1.00000
+ 126 -33.53154 1.00000 -33.53154 1.00000
+ 127 -33.52598 1.00000 -33.52598 1.00000
+ 128 -33.52303 1.00000 -33.52303 1.00000
+ 129 -33.52164 1.00000 -33.52164 1.00000
+ 130 -33.51482 1.00000 -33.51482 1.00000
+ 131 -33.51220 1.00000 -33.51220 1.00000
+ 132 -33.50426 1.00000 -33.50426 1.00000
+ 133 -33.50216 1.00000 -33.50216 1.00000
+ 134 -33.49992 1.00000 -33.49992 1.00000
+ 135 -33.49738 1.00000 -33.49738 1.00000
+ 136 -33.49393 1.00000 -33.49393 1.00000
+ 137 -33.49170 1.00000 -33.49170 1.00000
+ 138 -33.49040 1.00000 -33.49040 1.00000
+ 139 -33.48871 1.00000 -33.48871 1.00000
+ 140 -33.48247 1.00000 -33.48247 1.00000
+ 141 -33.47494 1.00000 -33.47494 1.00000
+ 142 -33.45738 1.00000 -33.45738 1.00000
+ 143 -33.45258 1.00000 -33.45258 1.00000
+ 144 -33.42423 1.00000 -33.42423 1.00000
+ 145 -33.42310 1.00000 -33.42310 1.00000
+ 146 -33.41429 1.00000 -33.41429 1.00000
+ 147 -33.40418 1.00000 -33.40418 1.00000
+ 148 -33.40329 1.00000 -33.40329 1.00000
+ 149 -33.39876 1.00000 -33.39876 1.00000
+ 150 -33.38945 1.00000 -33.38945 1.00000
+ 151 -33.38531 1.00000 -33.38531 1.00000
+ 152 -33.36758 1.00000 -33.36758 1.00000
+ 153 -33.35925 1.00000 -33.35925 1.00000
+ 154 -33.35325 1.00000 -33.35325 1.00000
+ 155 -33.35253 1.00000 -33.35253 1.00000
+ 156 -33.35166 1.00000 -33.35166 1.00000
+ 157 -33.34749 1.00000 -33.34749 1.00000
+ 158 -33.34060 1.00000 -33.34060 1.00000
+ 159 -33.33902 1.00000 -33.33902 1.00000
+ 160 -33.33334 1.00000 -33.33334 1.00000
+ 161 -33.33093 1.00000 -33.33093 1.00000
+ 162 -33.31513 1.00000 -33.31513 1.00000
+ 163 -33.31032 1.00000 -33.31032 1.00000
+ 164 -33.30745 1.00000 -33.30745 1.00000
+ 165 -33.30410 1.00000 -33.30410 1.00000
+ 166 -33.30063 1.00000 -33.30063 1.00000
+ 167 -33.29677 1.00000 -33.29677 1.00000
+ 168 -33.29654 1.00000 -33.29654 1.00000
+ 169 -33.29025 1.00000 -33.29025 1.00000
+ 170 -33.28621 1.00000 -33.28621 1.00000
+ 171 -33.28004 1.00000 -33.28004 1.00000
+ 172 -33.27755 1.00000 -33.27755 1.00000
+ 173 -33.26359 1.00000 -33.26359 1.00000
+ 174 -33.26005 1.00000 -33.26005 1.00000
+ 175 -33.25936 1.00000 -33.25936 1.00000
+ 176 -33.23693 1.00000 -33.23693 1.00000
+ 177 -33.23226 1.00000 -33.23226 1.00000
+ 178 -33.23061 1.00000 -33.23061 1.00000
+ 179 -33.21077 1.00000 -33.21077 1.00000
+ 180 -33.20511 1.00000 -33.20511 1.00000
+ 181 -33.20012 1.00000 -33.20012 1.00000
+ 182 -33.17362 1.00000 -33.17362 1.00000
+ 183 -33.16896 1.00000 -33.16896 1.00000
+ 184 -33.14867 1.00000 -33.14867 1.00000
+ 185 -33.13652 1.00000 -33.13652 1.00000
+ 186 -33.12937 1.00000 -33.12937 1.00000
+ 187 -33.12391 1.00000 -33.12391 1.00000
+ 188 -33.11991 1.00000 -33.11991 1.00000
+ 189 -33.09386 1.00000 -33.09386 1.00000
+ 190 -33.05446 1.00000 -33.05446 1.00000
+ 191 -33.03610 1.00000 -33.03610 1.00000
+ 192 -14.47577 1.00000 -14.47577 1.00000
+ 193 -14.00862 1.00000 -14.00862 1.00000
+ 194 -13.98818 1.00000 -13.98818 1.00000
+ 195 -13.94054 1.00000 -13.94054 1.00000
+ 196 -13.93922 1.00000 -13.93922 1.00000
+ 197 -13.91738 1.00000 -13.91738 1.00000
+ 198 -13.88627 1.00000 -13.88627 1.00000
+ 199 -13.86460 1.00000 -13.86460 1.00000
+ 200 -13.78854 1.00000 -13.78854 1.00000
+ 201 -13.77626 1.00000 -13.77626 1.00000
+ 202 -13.75976 1.00000 -13.75976 1.00000
+ 203 -13.66321 1.00000 -13.66321 1.00000
+ 204 -13.63707 1.00000 -13.63707 1.00000
+ 205 -13.60919 1.00000 -13.60919 1.00000
+ 206 -13.58843 1.00000 -13.58843 1.00000
+ 207 -13.55018 1.00000 -13.55018 1.00000
+ 208 -13.50780 1.00000 -13.50780 1.00000
+ 209 -13.49126 1.00000 -13.49126 1.00000
+ 210 -13.49003 1.00000 -13.49003 1.00000
+ 211 -13.45872 1.00000 -13.45872 1.00000
+ 212 -13.44588 1.00000 -13.44588 1.00000
+ 213 -13.43582 1.00000 -13.43582 1.00000
+ 214 -13.42029 1.00000 -13.42029 1.00000
+ 215 -13.41465 1.00000 -13.41465 1.00000
+ 216 -13.40419 1.00000 -13.40419 1.00000
+ 217 -13.39596 1.00000 -13.39596 1.00000
+ 218 -13.37669 1.00000 -13.37669 1.00000
+ 219 -13.36456 1.00000 -13.36456 1.00000
+ 220 -13.36331 1.00000 -13.36331 1.00000
+ 221 -13.34308 1.00000 -13.34308 1.00000
+ 222 -13.32947 1.00000 -13.32947 1.00000
+ 223 -13.30293 1.00000 -13.30293 1.00000
+ 224 -13.30244 1.00000 -13.30244 1.00000
+ 225 -13.28747 1.00000 -13.28747 1.00000
+ 226 -13.26703 1.00000 -13.26703 1.00000
+ 227 -13.26259 1.00000 -13.26259 1.00000
+ 228 -13.23371 1.00000 -13.23371 1.00000
+ 229 -13.22892 1.00000 -13.22892 1.00000
+ 230 -13.21286 1.00000 -13.21286 1.00000
+ 231 -13.19700 1.00000 -13.19700 1.00000
+ 232 -13.16892 1.00000 -13.16892 1.00000
+ 233 -13.14476 1.00000 -13.14476 1.00000
+ 234 -13.11478 1.00000 -13.11478 1.00000
+ 235 -13.10924 1.00000 -13.10924 1.00000
+ 236 -12.55440 1.00000 -12.55440 1.00000
+ 237 -12.14871 1.00000 -12.14871 1.00000
+ 238 -12.11400 1.00000 -12.11400 1.00000
+ 239 -12.11124 1.00000 -12.11124 1.00000
+ 240 -11.02819 1.00000 -11.02819 1.00000
+ 241 0.35797 1.00000 0.35797 1.00000
+ 242 0.36406 1.00000 0.36406 1.00000
+ 243 0.36851 1.00000 0.36851 1.00000
+ 244 0.37733 1.00000 0.37733 1.00000
+ 245 0.83376 1.00000 0.83376 1.00000
+ 246 0.83765 1.00000 0.83765 1.00000
+ 247 0.90481 1.00000 0.90481 1.00000
+ 248 1.19014 1.00000 1.19014 1.00000
+ 249 1.25842 1.00000 1.25842 1.00000
+ 250 1.26773 1.00000 1.26773 1.00000
+ 251 1.34219 1.00000 1.34219 1.00000
+ 252 1.36136 1.00000 1.36136 1.00000
+ 253 1.39718 1.00000 1.39718 1.00000
+ 254 1.41628 1.00000 1.41628 1.00000
+ 255 1.45666 1.00000 1.45666 1.00000
+ 256 1.45918 1.00000 1.45918 1.00000
+ 257 1.47265 1.00000 1.47265 1.00000
+ 258 1.47372 1.00000 1.47372 1.00000
+ 259 1.50251 1.00000 1.50251 1.00000
+ 260 1.51194 1.00000 1.51194 1.00000
+ 261 1.52391 1.00000 1.52391 1.00000
+ 262 1.55315 1.00000 1.55315 1.00000
+ 263 1.55477 1.00000 1.55477 1.00000
+ 264 1.59244 1.00000 1.59244 1.00000
+ 265 1.62284 1.00000 1.62284 1.00000
+ 266 1.64107 1.00000 1.64107 1.00000
+ 267 1.67951 1.00000 1.67951 1.00000
+ 268 1.73443 1.00000 1.73443 1.00000
+ 269 1.79384 1.00000 1.79384 1.00000
+ 270 1.80780 1.00000 1.80780 1.00000
+ 271 1.82014 1.00000 1.82014 1.00000
+ 272 1.83641 1.00000 1.83641 1.00000
+ 273 1.91943 1.00000 1.91943 1.00000
+ 274 1.95166 1.00000 1.95166 1.00000
+ 275 2.07082 1.00000 2.07082 1.00000
+ 276 2.07994 1.00000 2.07994 1.00000
+ 277 2.11705 1.00000 2.11705 1.00000
+ 278 2.17139 1.00000 2.17139 1.00000
+ 279 2.18327 1.00000 2.18327 1.00000
+ 280 2.22362 1.00000 2.22362 1.00000
+ 281 2.34223 1.00000 2.34223 1.00000
+ 282 2.39578 1.00000 2.39578 1.00000
+ 283 2.40379 1.00000 2.40379 1.00000
+ 284 2.45058 1.00000 2.45058 1.00000
+ 285 2.45284 1.00000 2.45284 1.00000
+ 286 2.47374 1.00000 2.47374 1.00000
+ 287 2.56199 1.00000 2.56199 1.00000
+ 288 2.61202 1.00000 2.61202 1.00000
+ 289 2.62204 1.00000 2.62204 1.00000
+ 290 2.63714 1.00000 2.63714 1.00000
+ 291 2.64652 1.00000 2.64652 1.00000
+ 292 2.70319 1.00000 2.70319 1.00000
+ 293 2.71237 1.00000 2.71237 1.00000
+ 294 2.82036 1.00000 2.82036 1.00000
+ 295 2.83804 1.00000 2.83804 1.00000
+ 296 2.90548 1.00000 2.90548 1.00000
+ 297 2.90747 1.00000 2.90747 1.00000
+ 298 3.00925 1.00000 3.00925 1.00000
+ 299 3.08886 1.00000 3.08886 1.00000
+ 300 3.09462 1.00000 3.09462 1.00000
+ 301 3.19465 1.00000 3.19465 1.00000
+ 302 3.22646 1.00000 3.22646 1.00000
+ 303 3.23636 1.00000 3.23636 1.00000
+ 304 3.33182 1.00000 3.33182 1.00000
+ 305 3.43915 1.00000 3.43915 1.00000
+ 306 3.48426 1.00000 3.48426 1.00000
+ 307 3.50408 1.00000 3.50408 1.00000
+ 308 3.53844 1.00000 3.53844 1.00000
+ 309 3.64217 1.00000 3.64217 1.00000
+ 310 3.66403 1.00000 3.66403 1.00000
+ 311 3.98000 1.00000 3.98000 1.00000
+ 312 3.98823 1.00000 3.98823 1.00000
+ 313 4.00951 1.00000 4.00951 1.00000
+ 314 4.01336 1.00000 4.01336 1.00000
+ 315 4.02718 1.00000 4.02718 1.00000
+ 316 4.02861 1.00000 4.02861 1.00000
+ 317 4.04731 1.00000 4.04731 1.00000
+ 318 4.05965 1.00000 4.05965 1.00000
+ 319 4.08568 1.00000 4.08568 1.00000
+ 320 4.09024 1.00000 4.09024 1.00000
+ 321 4.13694 1.00000 4.13694 1.00000
+ 322 4.15450 1.00000 4.15450 1.00000
+ 323 4.17735 1.00000 4.17735 1.00000
+ 324 4.19705 1.00000 4.19705 1.00000
+ 325 4.21129 1.00000 4.21129 1.00000
+ 326 4.22309 1.00000 4.22309 1.00000
+ 327 4.22535 1.00000 4.22535 1.00000
+ 328 4.23366 1.00000 4.23366 1.00000
+ 329 4.25565 1.00000 4.25565 1.00000
+ 330 4.27312 1.00000 4.27312 1.00000
+ 331 4.28159 1.00000 4.28159 1.00000
+ 332 4.29313 1.00000 4.29313 1.00000
+ 333 4.30935 1.00000 4.30935 1.00000
+ 334 4.32294 1.00000 4.32294 1.00000
+ 335 4.34249 1.00000 4.34249 1.00000
+ 336 4.34416 1.00000 4.34416 1.00000
+ 337 4.39071 1.00000 4.39071 1.00000
+ 338 4.41113 1.00000 4.41113 1.00000
+ 339 4.44593 1.00000 4.44593 1.00000
+ 340 4.46601 1.00000 4.46601 1.00000
+ 341 4.48117 1.00000 4.48117 1.00000
+ 342 4.50711 1.00000 4.50711 1.00000
+ 343 4.51073 1.00000 4.51073 1.00000
+ 344 4.51146 1.00000 4.51146 1.00000
+ 345 4.53986 1.00000 4.53986 1.00000
+ 346 4.55564 1.00000 4.55564 1.00000
+ 347 4.55747 1.00000 4.55747 1.00000
+ 348 4.58283 1.00000 4.58283 1.00000
+ 349 4.59296 1.00000 4.59296 1.00000
+ 350 4.60994 1.00000 4.60994 1.00000
+ 351 4.64425 1.00000 4.64425 1.00000
+ 352 4.65219 1.00000 4.65219 1.00000
+ 353 4.66724 1.00000 4.66724 1.00000
+ 354 4.71056 1.00000 4.71056 1.00000
+ 355 4.72764 1.00000 4.72764 1.00000
+ 356 4.74996 1.00000 4.74996 1.00000
+ 357 4.75870 1.00000 4.75870 1.00000
+ 358 4.76735 1.00000 4.76735 1.00000
+ 359 4.79154 1.00000 4.79154 1.00000
+ 360 4.79988 1.00000 4.79988 1.00000
+ 361 4.81842 1.00000 4.81842 1.00000
+ 362 4.82634 1.00000 4.82634 1.00000
+ 363 4.84176 1.00000 4.84176 1.00000
+ 364 4.85680 1.00000 4.85680 1.00000
+ 365 4.92319 1.00000 4.92319 1.00000
+ 366 4.95582 1.00000 4.95582 1.00000
+ 367 4.98235 1.00000 4.98235 1.00000
+ 368 5.02782 1.00000 5.02782 1.00000
+ 369 5.04129 1.00000 5.04129 1.00000
+ 370 5.04536 1.00000 5.04536 1.00000
+ 371 5.10634 1.00000 5.10634 1.00000
+ 372 5.13003 1.00000 5.13003 1.00000
+ 373 5.18302 1.00000 5.18302 1.00000
+ 374 5.21221 1.00000 5.21221 1.00000
+ 375 5.26702 1.00000 5.26702 1.00000
+ 376 5.32847 1.00000 5.32847 1.00000
+ 377 5.44022 1.00000 5.44022 1.00000
+ 378 5.45339 1.00000 5.45339 1.00000
+ 379 5.56663 1.00000 5.56663 1.00000
+ 380 5.57120 1.00000 5.57120 1.00000
+ 381 5.67883 1.00000 5.67883 1.00000
+ 382 5.70873 1.00000 5.70873 1.00000
+ 383 5.73387 1.00000 5.73387 1.00000
+ 384 5.73960 1.00000 5.73960 1.00000
+ 385 7.65078 0.99932 7.65078 0.99932
+ 386 7.74400 0.99829 7.74400 0.99829
+ 387 7.84003 0.99553 7.84003 0.99553
+ 388 8.87832 0.00685 8.87832 0.00685
+ 389 11.71166 0.00000 11.71166 0.00000
+ 390 11.94865 0.00000 11.94865 0.00000
+ 391 12.46877 0.00000 12.46877 0.00000
+ 392 12.49357 0.00000 12.49357 0.00000
+ 393 12.50430 0.00000 12.50430 0.00000
+ 394 12.57475 0.00000 12.57475 0.00000
+ 395 12.58362 0.00000 12.58362 0.00000
+ 396 12.61753 0.00000 12.61753 0.00000
+ 397 12.62836 0.00000 12.62836 0.00000
+ 398 12.78787 0.00000 12.78787 0.00000
+ 399 12.81819 0.00000 12.81819 0.00000
+ 400 12.96635 0.00000 12.96635 0.00000
+ 401 13.16997 0.00000 13.16997 0.00000
+ 402 13.27617 0.00000 13.27617 0.00000
+ 403 13.29318 0.00000 13.29318 0.00000
+ 404 13.46314 0.00000 13.46314 0.00000
+ 405 13.94851 0.00000 13.94851 0.00000
+ 406 14.03264 0.00000 14.03264 0.00000
+ 407 14.05096 0.00000 14.05096 0.00000
+ 408 14.14212 0.00000 14.14212 0.00000
+ 409 14.19931 0.00000 14.19931 0.00000
+ 410 14.23804 0.00000 14.23804 0.00000
+ 411 14.40594 0.00000 14.40594 0.00000
+ 412 14.47085 0.00000 14.47085 0.00000
+ 413 14.49242 0.00000 14.49242 0.00000
+ 414 14.56312 0.00000 14.56312 0.00000
+ 415 14.65347 0.00000 14.65347 0.00000
+ 416 14.65747 0.00000 14.65747 0.00000
+ 417 14.82902 0.00000 14.82902 0.00000
+ 418 14.87411 0.00000 14.87411 0.00000
+ 419 14.92463 0.00000 14.92463 0.00000
+ 420 15.00359 0.00000 15.00359 0.00000
+ 421 15.08192 0.00000 15.08192 0.00000
+ 422 15.13925 0.00000 15.13925 0.00000
+ 423 15.14609 0.00000 15.14609 0.00000
+ 424 15.25850 0.00000 15.25850 0.00000
+ 425 15.29054 0.00000 15.29054 0.00000
+ 426 15.31442 0.00000 15.31442 0.00000
+ 427 15.40738 0.00000 15.40738 0.00000
+ 428 15.47710 0.00000 15.47710 0.00000
+ 429 15.47875 0.00000 15.47875 0.00000
+ 430 15.60210 0.00000 15.60210 0.00000
+ 431 15.65428 0.00000 15.65428 0.00000
+ 432 15.65651 0.00000 15.65651 0.00000
+ 433 15.76323 0.00000 15.76323 0.00000
+ 434 15.76998 0.00000 15.76998 0.00000
+ 435 15.87745 0.00000 15.87745 0.00000
+ 436 15.91605 0.00000 15.91605 0.00000
+ 437 15.91867 0.00000 15.91867 0.00000
+ 438 16.01636 0.00000 16.01636 0.00000
+ 439 16.21583 0.00000 16.21583 0.00000
+ 440 16.31309 0.00000 16.31309 0.00000
+ 441 16.35968 0.00000 16.35968 0.00000
+ 442 16.36641 0.00000 16.36641 0.00000
+ 443 16.48711 0.00000 16.48711 0.00000
+ 444 16.49626 0.00000 16.49626 0.00000
+ 445 16.56031 0.00000 16.56031 0.00000
+ 446 16.68032 0.00000 16.68032 0.00000
+ 447 16.68290 0.00000 16.68290 0.00000
+ 448 16.80129 0.00000 16.80129 0.00000
+ 449 16.83655 0.00000 16.83655 0.00000
+ 450 16.83975 0.00000 16.83975 0.00000
+ 451 16.87295 0.00000 16.87295 0.00000
+ 452 16.91694 0.00000 16.91694 0.00000
+ 453 16.97010 0.00000 16.97010 0.00000
+ 454 16.99007 0.00000 16.99007 0.00000
+ 455 17.05440 0.00000 17.05440 0.00000
+ 456 17.07067 0.00000 17.07067 0.00000
+ 457 17.07674 0.00000 17.07674 0.00000
+ 458 17.15907 0.00000 17.15907 0.00000
+ 459 17.17707 0.00000 17.17707 0.00000
+ 460 17.21417 0.00000 17.21417 0.00000
+ 461 17.22538 0.00000 17.22538 0.00000
+ 462 17.32290 0.00000 17.32290 0.00000
+ 463 17.33802 0.00000 17.33802 0.00000
+ 464 17.36386 0.00000 17.36386 0.00000
+ 465 17.39027 0.00000 17.39027 0.00000
+ 466 17.42091 0.00000 17.42091 0.00000
+ 467 17.46248 0.00000 17.46248 0.00000
+ 468 17.60308 0.00000 17.60308 0.00000
+ 469 17.61059 0.00000 17.61059 0.00000
+
+Fermi level: 8.38073
+
+Gap: 1.038 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.02997 0.04172 -0.04024
+ 1 Mg -0.04895 -0.01090 0.02714
+ 2 Mg -0.00896 0.07422 0.02537
+ 3 Mg 0.02280 0.01250 -0.02177
+ 4 Mg 0.00193 -0.01437 0.04254
+ 5 Mg 0.01832 0.02045 0.02662
+ 6 Mg -0.01997 -0.02793 -0.04287
+ 7 Mg 0.05706 -0.07306 -0.00691
+ 8 Mg -0.07018 0.00108 -0.05042
+ 9 Mg 0.09221 -0.06565 -0.01271
+ 10 Mg -0.01594 -0.02989 -0.11248
+ 11 Mg 0.02965 0.02739 0.06503
+ 12 Mg 0.04882 -0.11647 0.04358
+ 13 Mg -0.01665 0.09124 0.02246
+ 14 Mg 0.03696 -0.00847 0.02328
+ 15 Mg -0.00934 -0.08175 -0.03515
+ 16 Mg 0.10172 -0.00846 0.00943
+ 17 Mg -0.03653 0.05447 0.00755
+ 18 Mg -0.01742 -0.08848 0.03384
+ 19 Mg 0.00897 -0.01445 0.01841
+ 20 Mg -0.04342 -0.08890 0.06075
+ 21 Mg -0.04289 0.07689 -0.05213
+ 22 Mg -0.02603 -0.02782 0.02505
+ 23 Mg -0.05354 -0.01092 0.00582
+ 24 Mg 0.03935 -0.11969 0.04954
+ 25 Mg -0.05866 0.08751 -0.07977
+ 26 Mg -0.04744 0.01153 0.05520
+ 27 Mg 0.00144 0.01699 0.03399
+ 28 Mg -0.04277 -0.03300 0.08921
+ 29 Mg 0.04769 0.00627 -0.02722
+ 30 Mg -0.00852 0.00977 -0.08425
+ 31 Mg 0.07200 -0.02778 0.00262
+ 32 Mg 0.03356 -0.02910 -0.02343
+ 33 Mg -0.07743 -0.04067 -0.07872
+ 34 Mg 0.03683 -0.01604 -0.01073
+ 35 Mg -0.03530 0.00191 0.01006
+ 36 Mg 0.00141 0.09518 0.01272
+ 37 Mg 0.00613 0.02708 0.03560
+ 38 Mg -0.03155 0.04225 -0.03852
+ 39 Mg 0.06424 0.02962 -0.00601
+ 40 Mg -0.02814 -0.04304 0.05712
+ 41 Mg 0.00944 0.06276 -0.01785
+ 42 Mg 0.00482 0.07559 0.01672
+ 43 Mg -0.03215 -0.03921 0.01190
+ 44 Mg 0.01878 0.02746 0.02884
+ 45 Mg 0.03176 0.00180 -0.04106
+ 46 Mg -0.02471 0.06915 -0.02028
+ 47 Mg 0.00145 -0.01568 -0.00084
+ 48 O -0.02523 -0.02640 -0.05165
+ 49 O -0.01781 0.01155 -0.00889
+ 50 O 0.01051 0.00392 -0.01750
+ 51 O -0.02084 -0.06938 -0.00669
+ 52 O 0.01796 0.03801 0.01609
+ 53 O 0.04473 -0.02497 -0.02430
+ 54 O -0.01490 -0.02486 -0.00823
+ 55 O -0.00508 -0.00167 -0.00503
+ 56 O -0.02586 -0.02441 0.02366
+ 57 O 0.03434 0.00288 -0.01443
+ 58 O -0.09741 0.05742 -0.04892
+ 59 O 0.02747 0.02623 0.04321
+ 60 O 0.04893 -0.09934 0.05698
+ 61 O 0.00699 0.08642 -0.08679
+ 62 O 0.02784 0.00134 -0.00409
+ 63 O -0.03842 -0.04436 0.02104
+ 64 O 0.01986 0.02483 0.04288
+ 65 O 0.04143 -0.00439 -0.00082
+ 66 O -0.00002 0.05440 -0.07702
+ 67 O 0.03661 -0.01462 -0.01113
+ 68 O 0.02111 -0.03861 0.02484
+ 69 O -0.00961 0.07413 -0.09929
+ 70 O -0.01235 0.04885 -0.00367
+ 71 O 0.02485 0.06411 -0.02951
+ 72 O 0.09268 0.02688 0.05633
+ 73 O -0.10116 0.07029 -0.02925
+ 74 O 0.00557 0.03540 0.02246
+ 75 O -0.02911 -0.01579 0.03421
+ 76 O 0.00582 -0.02222 -0.01930
+ 77 O -0.02257 -0.01503 0.03402
+ 78 O -0.02085 -0.00051 -0.00134
+ 79 O -0.02827 -0.00676 0.02113
+ 80 O -0.05880 0.02283 -0.02573
+ 81 O -0.06961 0.03988 0.00673
+ 82 O 0.01714 0.02516 0.05110
+ 83 O -0.05501 0.05283 0.01500
+ 84 O -0.01006 0.03307 0.03179
+ 85 O -0.02026 -0.00570 0.02361
+ 86 O 0.09529 -0.01110 0.02972
+ 87 O -0.00170 0.01529 -0.01537
+ 88 O 0.04913 -0.00226 -0.00812
+ 89 O 0.00209 0.03209 -0.05741
+ 90 O -0.07978 0.04157 -0.03237
+ 91 O 0.02302 -0.06183 -0.02861
+ 92 O 0.02791 0.05699 -0.04658
+ 93 O -0.02734 -0.03154 0.09374
+ 94 O -0.01031 0.01004 0.11164
+ 95 O 0.01803 -0.08978 0.00039
+ 96 O 0.05601 -0.07963 0.08075
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MO O O OMO O
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ O MgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.292445 0.167338 7.823805 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.583352 -2.129988 7.130524 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.159574 5.243798 7.824990 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.440851 2.910134 7.067581 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.883030 0.124469 7.830820 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.706564 0.573161 6.397546 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.584403 -2.215409 7.115916 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.023116 -1.809159 5.711977 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.622738 -1.286389 4.290805 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.014619 5.225456 7.897272 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.660465 5.679127 6.433733 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.764344 2.878359 7.191398 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.844182 3.301630 5.701123 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.811779 3.797872 4.280893 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.432820 0.555151 6.423307 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.886148 0.881338 4.988843 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.724265 1.384263 3.557312 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.169424 -1.735429 5.699094 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.619452 -1.362548 4.251890 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.009620 -0.807304 2.850571 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.628071 5.667324 6.455400 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.006308 6.087326 4.967007 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.667578 6.614613 3.546631 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.240295 3.322425 5.716701 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.724736 3.735838 4.282423 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.884729 4.227443 2.804422 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.988491 1.036263 4.990413 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.427778 1.440842 3.563497 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.876700 1.823196 2.120656 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156716 -0.821924 2.857589 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.612425 -0.401518 1.400185 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001540 0.044466 -0.025516 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.142812 6.097163 4.984696 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.639277 6.574866 3.507947 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.011379 7.067504 2.068127 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.254599 4.210111 2.819338 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.753976 4.685641 1.380015 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.815281 5.074601 0.033899 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.005417 1.907695 2.139225 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.451925 2.350189 0.697839 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.699301 -0.397295 1.416006 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.153445 0.005063 0.015181 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.151012 6.985952 2.132430 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.586153 7.407669 0.703299 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.880926 4.632019 1.477750 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.348462 5.083847 -0.035411 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.604196 2.300603 0.722840 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.720783 7.449076 0.702035 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.015363 4.314517 4.410591 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.301555 -0.144994 4.658847 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.299247 7.739663 3.910896 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.431975 4.938620 4.619195 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.104650 2.615727 3.916346 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.931190 -0.285381 4.712640 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.837951 0.318945 3.219801 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.897758 7.751329 3.870606 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.828061 8.226709 2.473200 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.283017 8.598675 1.096045 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.144340 5.151400 4.667206 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.869387 5.372828 3.178736 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.035885 2.111482 3.826007 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.722449 2.988306 2.518112 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.170269 3.486608 1.051948 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.861547 0.187145 3.170281 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.913235 0.695984 1.678331 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.857452 1.180512 0.346074 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.810581 8.264924 2.437257 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.874947 8.668407 1.033385 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.730153 6.495128 8.240177 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.051253 5.690774 2.902863 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.734196 5.869999 1.776542 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.062436 6.184876 0.476721 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.564068 3.017135 2.456766 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.046024 3.433778 1.062760 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.619534 1.262675 8.244133 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.329446 0.783326 1.763101 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.741002 1.200313 0.338779 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.293184 -0.996490 7.455114 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.447825 6.429969 8.188912 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.317776 6.862109 6.771117 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.800687 7.237987 5.340622 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.532757 5.814476 1.668319 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.909123 6.278128 0.223485 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.528205 4.013936 7.569919 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.548689 1.321989 8.142023 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.133868 1.737728 6.764983 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.548470 2.100270 5.374852 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.836338 -1.012895 7.495037 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.481284 -0.536300 6.074439 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.890147 6.783316 6.826201 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.563030 7.356799 5.404492 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.724311 4.067052 7.466617 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.439905 4.467556 6.068237 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.064173 1.681037 6.746903 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.594453 2.146458 5.304766 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.739511 -0.679984 6.054904 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.070543 4.533814 6.441310 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:08:59 100.925855 -2.91 -0.0000
+iter: 2 18:09:04 100.924084 -3.91 -3.34 +0.0000
+iter: 3 18:09:09 100.923845c -4.88 -3.33 +0.0000
+iter: 4 18:09:14 100.923685c -4.68 -3.32 -0.0000
+iter: 5 18:09:19 100.924098c -6.00 -3.67 -0.0000
+iter: 6 18:09:25 100.925349c -5.35 -3.66 -0.0000
+iter: 7 18:09:30 100.924605c -5.69 -3.88 -0.0000
+iter: 8 18:09:35 100.924597c -6.60 -4.14c -0.0000
+iter: 9 18:09:40 100.924830c -6.70 -4.37c -0.0000
+iter: 10 18:09:45 100.924920c -6.89 -4.64c -0.0000
+iter: 11 18:09:50 100.924864c -7.58c -4.72c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-7.900448, -6.274690, 2.944186) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1198.075649
+Potential: +1841.510097
+External: +0.000000
+XC: -552.375021
+Entropy (-ST): -0.020100
+Local: +9.875488
+SIC: +0.000000
+--------------------------
+Free energy: +100.914814
+Extrapolated: +100.924864
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.09007 1.00000 -67.09007 1.00000
+ 1 -66.97623 1.00000 -66.97623 1.00000
+ 2 -66.97265 1.00000 -66.97265 1.00000
+ 3 -66.97096 1.00000 -66.97096 1.00000
+ 4 -66.96657 1.00000 -66.96657 1.00000
+ 5 -66.96543 1.00000 -66.96543 1.00000
+ 6 -66.96262 1.00000 -66.96262 1.00000
+ 7 -66.95901 1.00000 -66.95901 1.00000
+ 8 -66.95230 1.00000 -66.95230 1.00000
+ 9 -66.95169 1.00000 -66.95169 1.00000
+ 10 -66.95158 1.00000 -66.95158 1.00000
+ 11 -66.92553 1.00000 -66.92553 1.00000
+ 12 -66.92531 1.00000 -66.92531 1.00000
+ 13 -66.92430 1.00000 -66.92430 1.00000
+ 14 -66.92384 1.00000 -66.92384 1.00000
+ 15 -66.92106 1.00000 -66.92106 1.00000
+ 16 -66.91878 1.00000 -66.91878 1.00000
+ 17 -66.91059 1.00000 -66.91059 1.00000
+ 18 -66.86932 1.00000 -66.86932 1.00000
+ 19 -66.86812 1.00000 -66.86812 1.00000
+ 20 -66.86783 1.00000 -66.86783 1.00000
+ 21 -66.86275 1.00000 -66.86275 1.00000
+ 22 -66.85489 1.00000 -66.85489 1.00000
+ 23 -66.85341 1.00000 -66.85341 1.00000
+ 24 -66.83433 1.00000 -66.83433 1.00000
+ 25 -66.83367 1.00000 -66.83367 1.00000
+ 26 -66.76740 1.00000 -66.76740 1.00000
+ 27 -66.76642 1.00000 -66.76642 1.00000
+ 28 -66.76577 1.00000 -66.76577 1.00000
+ 29 -66.76055 1.00000 -66.76055 1.00000
+ 30 -66.75495 1.00000 -66.75495 1.00000
+ 31 -66.74985 1.00000 -66.74985 1.00000
+ 32 -66.65302 1.00000 -66.65302 1.00000
+ 33 -66.65025 1.00000 -66.65025 1.00000
+ 34 -66.64595 1.00000 -66.64595 1.00000
+ 35 -66.64049 1.00000 -66.64049 1.00000
+ 36 -66.59438 1.00000 -66.59438 1.00000
+ 37 -66.59305 1.00000 -66.59305 1.00000
+ 38 -66.58978 1.00000 -66.58978 1.00000
+ 39 -66.56151 1.00000 -66.56151 1.00000
+ 40 -66.56044 1.00000 -66.56044 1.00000
+ 41 -66.53485 1.00000 -66.53485 1.00000
+ 42 -66.53030 1.00000 -66.53030 1.00000
+ 43 -66.48573 1.00000 -66.48573 1.00000
+ 44 -66.43853 1.00000 -66.43853 1.00000
+ 45 -66.39358 1.00000 -66.39358 1.00000
+ 46 -66.34401 1.00000 -66.34401 1.00000
+ 47 -66.34012 1.00000 -66.34012 1.00000
+ 48 -33.84470 1.00000 -33.84470 1.00000
+ 49 -33.82085 1.00000 -33.82085 1.00000
+ 50 -33.81302 1.00000 -33.81302 1.00000
+ 51 -33.73964 1.00000 -33.73964 1.00000
+ 52 -33.73508 1.00000 -33.73508 1.00000
+ 53 -33.73436 1.00000 -33.73436 1.00000
+ 54 -33.72701 1.00000 -33.72701 1.00000
+ 55 -33.72228 1.00000 -33.72228 1.00000
+ 56 -33.72104 1.00000 -33.72104 1.00000
+ 57 -33.71987 1.00000 -33.71987 1.00000
+ 58 -33.71533 1.00000 -33.71533 1.00000
+ 59 -33.71441 1.00000 -33.71441 1.00000
+ 60 -33.71305 1.00000 -33.71305 1.00000
+ 61 -33.71218 1.00000 -33.71218 1.00000
+ 62 -33.71167 1.00000 -33.71167 1.00000
+ 63 -33.71061 1.00000 -33.71061 1.00000
+ 64 -33.70858 1.00000 -33.70858 1.00000
+ 65 -33.70715 1.00000 -33.70715 1.00000
+ 66 -33.70527 1.00000 -33.70527 1.00000
+ 67 -33.70324 1.00000 -33.70324 1.00000
+ 68 -33.70219 1.00000 -33.70219 1.00000
+ 69 -33.70067 1.00000 -33.70067 1.00000
+ 70 -33.69599 1.00000 -33.69599 1.00000
+ 71 -33.69366 1.00000 -33.69366 1.00000
+ 72 -33.69268 1.00000 -33.69268 1.00000
+ 73 -33.68972 1.00000 -33.68972 1.00000
+ 74 -33.68242 1.00000 -33.68242 1.00000
+ 75 -33.68221 1.00000 -33.68221 1.00000
+ 76 -33.68143 1.00000 -33.68143 1.00000
+ 77 -33.67846 1.00000 -33.67846 1.00000
+ 78 -33.67768 1.00000 -33.67768 1.00000
+ 79 -33.67611 1.00000 -33.67611 1.00000
+ 80 -33.67462 1.00000 -33.67462 1.00000
+ 81 -33.67429 1.00000 -33.67429 1.00000
+ 82 -33.67216 1.00000 -33.67216 1.00000
+ 83 -33.67139 1.00000 -33.67139 1.00000
+ 84 -33.66782 1.00000 -33.66782 1.00000
+ 85 -33.66629 1.00000 -33.66629 1.00000
+ 86 -33.66452 1.00000 -33.66452 1.00000
+ 87 -33.66330 1.00000 -33.66330 1.00000
+ 88 -33.66164 1.00000 -33.66164 1.00000
+ 89 -33.65785 1.00000 -33.65785 1.00000
+ 90 -33.65692 1.00000 -33.65692 1.00000
+ 91 -33.65484 1.00000 -33.65484 1.00000
+ 92 -33.65106 1.00000 -33.65106 1.00000
+ 93 -33.64909 1.00000 -33.64909 1.00000
+ 94 -33.64731 1.00000 -33.64731 1.00000
+ 95 -33.64507 1.00000 -33.64507 1.00000
+ 96 -33.64254 1.00000 -33.64254 1.00000
+ 97 -33.64092 1.00000 -33.64092 1.00000
+ 98 -33.63734 1.00000 -33.63734 1.00000
+ 99 -33.63653 1.00000 -33.63653 1.00000
+ 100 -33.63279 1.00000 -33.63279 1.00000
+ 101 -33.62920 1.00000 -33.62920 1.00000
+ 102 -33.62246 1.00000 -33.62246 1.00000
+ 103 -33.61940 1.00000 -33.61940 1.00000
+ 104 -33.61779 1.00000 -33.61779 1.00000
+ 105 -33.61657 1.00000 -33.61657 1.00000
+ 106 -33.61518 1.00000 -33.61518 1.00000
+ 107 -33.61372 1.00000 -33.61372 1.00000
+ 108 -33.60828 1.00000 -33.60828 1.00000
+ 109 -33.60529 1.00000 -33.60529 1.00000
+ 110 -33.60454 1.00000 -33.60454 1.00000
+ 111 -33.60120 1.00000 -33.60120 1.00000
+ 112 -33.59654 1.00000 -33.59654 1.00000
+ 113 -33.59040 1.00000 -33.59040 1.00000
+ 114 -33.58448 1.00000 -33.58448 1.00000
+ 115 -33.58191 1.00000 -33.58191 1.00000
+ 116 -33.58080 1.00000 -33.58080 1.00000
+ 117 -33.58025 1.00000 -33.58025 1.00000
+ 118 -33.57661 1.00000 -33.57661 1.00000
+ 119 -33.57517 1.00000 -33.57517 1.00000
+ 120 -33.57371 1.00000 -33.57371 1.00000
+ 121 -33.57028 1.00000 -33.57028 1.00000
+ 122 -33.56970 1.00000 -33.56970 1.00000
+ 123 -33.56727 1.00000 -33.56727 1.00000
+ 124 -33.55482 1.00000 -33.55482 1.00000
+ 125 -33.55233 1.00000 -33.55233 1.00000
+ 126 -33.52188 1.00000 -33.52188 1.00000
+ 127 -33.51988 1.00000 -33.51988 1.00000
+ 128 -33.51752 1.00000 -33.51752 1.00000
+ 129 -33.51592 1.00000 -33.51592 1.00000
+ 130 -33.50961 1.00000 -33.50961 1.00000
+ 131 -33.50645 1.00000 -33.50645 1.00000
+ 132 -33.50127 1.00000 -33.50127 1.00000
+ 133 -33.50036 1.00000 -33.50036 1.00000
+ 134 -33.49722 1.00000 -33.49722 1.00000
+ 135 -33.49491 1.00000 -33.49491 1.00000
+ 136 -33.49474 1.00000 -33.49474 1.00000
+ 137 -33.49224 1.00000 -33.49224 1.00000
+ 138 -33.49035 1.00000 -33.49035 1.00000
+ 139 -33.48459 1.00000 -33.48459 1.00000
+ 140 -33.47561 1.00000 -33.47561 1.00000
+ 141 -33.47078 1.00000 -33.47078 1.00000
+ 142 -33.46072 1.00000 -33.46072 1.00000
+ 143 -33.45567 1.00000 -33.45567 1.00000
+ 144 -33.41258 1.00000 -33.41258 1.00000
+ 145 -33.40718 1.00000 -33.40718 1.00000
+ 146 -33.40604 1.00000 -33.40604 1.00000
+ 147 -33.40443 1.00000 -33.40443 1.00000
+ 148 -33.39549 1.00000 -33.39549 1.00000
+ 149 -33.39264 1.00000 -33.39264 1.00000
+ 150 -33.38872 1.00000 -33.38872 1.00000
+ 151 -33.38439 1.00000 -33.38439 1.00000
+ 152 -33.35908 1.00000 -33.35908 1.00000
+ 153 -33.35327 1.00000 -33.35327 1.00000
+ 154 -33.35210 1.00000 -33.35210 1.00000
+ 155 -33.35096 1.00000 -33.35096 1.00000
+ 156 -33.34713 1.00000 -33.34713 1.00000
+ 157 -33.34371 1.00000 -33.34371 1.00000
+ 158 -33.34001 1.00000 -33.34001 1.00000
+ 159 -33.33602 1.00000 -33.33602 1.00000
+ 160 -33.33103 1.00000 -33.33103 1.00000
+ 161 -33.32645 1.00000 -33.32645 1.00000
+ 162 -33.32078 1.00000 -33.32078 1.00000
+ 163 -33.31835 1.00000 -33.31835 1.00000
+ 164 -33.31504 1.00000 -33.31504 1.00000
+ 165 -33.31311 1.00000 -33.31311 1.00000
+ 166 -33.30727 1.00000 -33.30727 1.00000
+ 167 -33.29361 1.00000 -33.29361 1.00000
+ 168 -33.28933 1.00000 -33.28933 1.00000
+ 169 -33.28200 1.00000 -33.28200 1.00000
+ 170 -33.27966 1.00000 -33.27966 1.00000
+ 171 -33.27614 1.00000 -33.27614 1.00000
+ 172 -33.27404 1.00000 -33.27404 1.00000
+ 173 -33.26917 1.00000 -33.26917 1.00000
+ 174 -33.24621 1.00000 -33.24621 1.00000
+ 175 -33.23997 1.00000 -33.23997 1.00000
+ 176 -33.23266 1.00000 -33.23266 1.00000
+ 177 -33.22802 1.00000 -33.22802 1.00000
+ 178 -33.22305 1.00000 -33.22305 1.00000
+ 179 -33.19132 1.00000 -33.19132 1.00000
+ 180 -33.18462 1.00000 -33.18462 1.00000
+ 181 -33.18056 1.00000 -33.18056 1.00000
+ 182 -33.14878 1.00000 -33.14878 1.00000
+ 183 -33.14529 1.00000 -33.14529 1.00000
+ 184 -33.12870 1.00000 -33.12870 1.00000
+ 185 -33.10609 1.00000 -33.10609 1.00000
+ 186 -33.09817 1.00000 -33.09817 1.00000
+ 187 -33.09223 1.00000 -33.09223 1.00000
+ 188 -33.08748 1.00000 -33.08748 1.00000
+ 189 -33.07076 1.00000 -33.07076 1.00000
+ 190 -33.02588 1.00000 -33.02588 1.00000
+ 191 -33.00529 1.00000 -33.00529 1.00000
+ 192 -14.47981 1.00000 -14.47981 1.00000
+ 193 -14.01538 1.00000 -14.01538 1.00000
+ 194 -13.99478 1.00000 -13.99478 1.00000
+ 195 -13.94808 1.00000 -13.94808 1.00000
+ 196 -13.94259 1.00000 -13.94259 1.00000
+ 197 -13.92109 1.00000 -13.92109 1.00000
+ 198 -13.89446 1.00000 -13.89446 1.00000
+ 199 -13.86645 1.00000 -13.86645 1.00000
+ 200 -13.78866 1.00000 -13.78866 1.00000
+ 201 -13.77812 1.00000 -13.77812 1.00000
+ 202 -13.76251 1.00000 -13.76251 1.00000
+ 203 -13.67064 1.00000 -13.67064 1.00000
+ 204 -13.64151 1.00000 -13.64151 1.00000
+ 205 -13.61297 1.00000 -13.61297 1.00000
+ 206 -13.59463 1.00000 -13.59463 1.00000
+ 207 -13.55366 1.00000 -13.55366 1.00000
+ 208 -13.51651 1.00000 -13.51651 1.00000
+ 209 -13.49627 1.00000 -13.49627 1.00000
+ 210 -13.49352 1.00000 -13.49352 1.00000
+ 211 -13.45988 1.00000 -13.45988 1.00000
+ 212 -13.45090 1.00000 -13.45090 1.00000
+ 213 -13.44126 1.00000 -13.44126 1.00000
+ 214 -13.42500 1.00000 -13.42500 1.00000
+ 215 -13.41747 1.00000 -13.41747 1.00000
+ 216 -13.40086 1.00000 -13.40086 1.00000
+ 217 -13.39720 1.00000 -13.39720 1.00000
+ 218 -13.38290 1.00000 -13.38290 1.00000
+ 219 -13.37181 1.00000 -13.37181 1.00000
+ 220 -13.36829 1.00000 -13.36829 1.00000
+ 221 -13.35003 1.00000 -13.35003 1.00000
+ 222 -13.32916 1.00000 -13.32916 1.00000
+ 223 -13.30267 1.00000 -13.30267 1.00000
+ 224 -13.30197 1.00000 -13.30197 1.00000
+ 225 -13.29165 1.00000 -13.29165 1.00000
+ 226 -13.26568 1.00000 -13.26568 1.00000
+ 227 -13.26348 1.00000 -13.26348 1.00000
+ 228 -13.22503 1.00000 -13.22503 1.00000
+ 229 -13.21754 1.00000 -13.21754 1.00000
+ 230 -13.20224 1.00000 -13.20224 1.00000
+ 231 -13.19042 1.00000 -13.19042 1.00000
+ 232 -13.16343 1.00000 -13.16343 1.00000
+ 233 -13.13763 1.00000 -13.13763 1.00000
+ 234 -13.11455 1.00000 -13.11455 1.00000
+ 235 -13.10800 1.00000 -13.10800 1.00000
+ 236 -12.52677 1.00000 -12.52677 1.00000
+ 237 -12.12950 1.00000 -12.12950 1.00000
+ 238 -12.08795 1.00000 -12.08795 1.00000
+ 239 -12.07520 1.00000 -12.07520 1.00000
+ 240 -11.00212 1.00000 -11.00212 1.00000
+ 241 0.35674 1.00000 0.35674 1.00000
+ 242 0.36225 1.00000 0.36225 1.00000
+ 243 0.36698 1.00000 0.36698 1.00000
+ 244 0.37495 1.00000 0.37495 1.00000
+ 245 0.83000 1.00000 0.83000 1.00000
+ 246 0.83770 1.00000 0.83770 1.00000
+ 247 0.90496 1.00000 0.90496 1.00000
+ 248 1.18534 1.00000 1.18534 1.00000
+ 249 1.25520 1.00000 1.25520 1.00000
+ 250 1.26380 1.00000 1.26380 1.00000
+ 251 1.33865 1.00000 1.33865 1.00000
+ 252 1.36291 1.00000 1.36291 1.00000
+ 253 1.38711 1.00000 1.38711 1.00000
+ 254 1.41293 1.00000 1.41293 1.00000
+ 255 1.44623 1.00000 1.44623 1.00000
+ 256 1.46079 1.00000 1.46079 1.00000
+ 257 1.46494 1.00000 1.46494 1.00000
+ 258 1.47569 1.00000 1.47569 1.00000
+ 259 1.49909 1.00000 1.49909 1.00000
+ 260 1.50166 1.00000 1.50166 1.00000
+ 261 1.52168 1.00000 1.52168 1.00000
+ 262 1.55004 1.00000 1.55004 1.00000
+ 263 1.55181 1.00000 1.55181 1.00000
+ 264 1.59296 1.00000 1.59296 1.00000
+ 265 1.62146 1.00000 1.62146 1.00000
+ 266 1.64317 1.00000 1.64317 1.00000
+ 267 1.68112 1.00000 1.68112 1.00000
+ 268 1.73867 1.00000 1.73867 1.00000
+ 269 1.79395 1.00000 1.79395 1.00000
+ 270 1.80861 1.00000 1.80861 1.00000
+ 271 1.82447 1.00000 1.82447 1.00000
+ 272 1.83484 1.00000 1.83484 1.00000
+ 273 1.91434 1.00000 1.91434 1.00000
+ 274 1.95589 1.00000 1.95589 1.00000
+ 275 2.06919 1.00000 2.06919 1.00000
+ 276 2.07875 1.00000 2.07875 1.00000
+ 277 2.11608 1.00000 2.11608 1.00000
+ 278 2.17101 1.00000 2.17101 1.00000
+ 279 2.18104 1.00000 2.18104 1.00000
+ 280 2.22759 1.00000 2.22759 1.00000
+ 281 2.33718 1.00000 2.33718 1.00000
+ 282 2.39488 1.00000 2.39488 1.00000
+ 283 2.39869 1.00000 2.39869 1.00000
+ 284 2.45016 1.00000 2.45016 1.00000
+ 285 2.45314 1.00000 2.45314 1.00000
+ 286 2.48035 1.00000 2.48035 1.00000
+ 287 2.56156 1.00000 2.56156 1.00000
+ 288 2.61400 1.00000 2.61400 1.00000
+ 289 2.61873 1.00000 2.61873 1.00000
+ 290 2.64561 1.00000 2.64561 1.00000
+ 291 2.65116 1.00000 2.65116 1.00000
+ 292 2.70736 1.00000 2.70736 1.00000
+ 293 2.71606 1.00000 2.71606 1.00000
+ 294 2.82529 1.00000 2.82529 1.00000
+ 295 2.83501 1.00000 2.83501 1.00000
+ 296 2.90237 1.00000 2.90237 1.00000
+ 297 2.90904 1.00000 2.90904 1.00000
+ 298 3.01299 1.00000 3.01299 1.00000
+ 299 3.09360 1.00000 3.09360 1.00000
+ 300 3.09597 1.00000 3.09597 1.00000
+ 301 3.20063 1.00000 3.20063 1.00000
+ 302 3.22275 1.00000 3.22275 1.00000
+ 303 3.23433 1.00000 3.23433 1.00000
+ 304 3.33184 1.00000 3.33184 1.00000
+ 305 3.43788 1.00000 3.43788 1.00000
+ 306 3.48535 1.00000 3.48535 1.00000
+ 307 3.50378 1.00000 3.50378 1.00000
+ 308 3.53911 1.00000 3.53911 1.00000
+ 309 3.64006 1.00000 3.64006 1.00000
+ 310 3.66648 1.00000 3.66648 1.00000
+ 311 3.97780 1.00000 3.97780 1.00000
+ 312 3.98378 1.00000 3.98378 1.00000
+ 313 4.00149 1.00000 4.00149 1.00000
+ 314 4.00528 1.00000 4.00528 1.00000
+ 315 4.01820 1.00000 4.01820 1.00000
+ 316 4.02530 1.00000 4.02530 1.00000
+ 317 4.03910 1.00000 4.03910 1.00000
+ 318 4.05544 1.00000 4.05544 1.00000
+ 319 4.08726 1.00000 4.08726 1.00000
+ 320 4.08925 1.00000 4.08925 1.00000
+ 321 4.13410 1.00000 4.13410 1.00000
+ 322 4.15443 1.00000 4.15443 1.00000
+ 323 4.17163 1.00000 4.17163 1.00000
+ 324 4.19625 1.00000 4.19625 1.00000
+ 325 4.20739 1.00000 4.20739 1.00000
+ 326 4.21818 1.00000 4.21818 1.00000
+ 327 4.22431 1.00000 4.22431 1.00000
+ 328 4.23313 1.00000 4.23313 1.00000
+ 329 4.25444 1.00000 4.25444 1.00000
+ 330 4.27505 1.00000 4.27505 1.00000
+ 331 4.27892 1.00000 4.27892 1.00000
+ 332 4.28615 1.00000 4.28615 1.00000
+ 333 4.30228 1.00000 4.30228 1.00000
+ 334 4.32137 1.00000 4.32137 1.00000
+ 335 4.34209 1.00000 4.34209 1.00000
+ 336 4.34678 1.00000 4.34678 1.00000
+ 337 4.38966 1.00000 4.38966 1.00000
+ 338 4.40613 1.00000 4.40613 1.00000
+ 339 4.44450 1.00000 4.44450 1.00000
+ 340 4.46537 1.00000 4.46537 1.00000
+ 341 4.48031 1.00000 4.48031 1.00000
+ 342 4.51027 1.00000 4.51027 1.00000
+ 343 4.51216 1.00000 4.51216 1.00000
+ 344 4.51290 1.00000 4.51290 1.00000
+ 345 4.54182 1.00000 4.54182 1.00000
+ 346 4.55199 1.00000 4.55199 1.00000
+ 347 4.55624 1.00000 4.55624 1.00000
+ 348 4.58272 1.00000 4.58272 1.00000
+ 349 4.58715 1.00000 4.58715 1.00000
+ 350 4.60770 1.00000 4.60770 1.00000
+ 351 4.64864 1.00000 4.64864 1.00000
+ 352 4.64949 1.00000 4.64949 1.00000
+ 353 4.67018 1.00000 4.67018 1.00000
+ 354 4.70754 1.00000 4.70754 1.00000
+ 355 4.72197 1.00000 4.72197 1.00000
+ 356 4.74928 1.00000 4.74928 1.00000
+ 357 4.75529 1.00000 4.75529 1.00000
+ 358 4.76869 1.00000 4.76869 1.00000
+ 359 4.79471 1.00000 4.79471 1.00000
+ 360 4.79931 1.00000 4.79931 1.00000
+ 361 4.82045 1.00000 4.82045 1.00000
+ 362 4.82760 1.00000 4.82760 1.00000
+ 363 4.84251 1.00000 4.84251 1.00000
+ 364 4.85647 1.00000 4.85647 1.00000
+ 365 4.91854 1.00000 4.91854 1.00000
+ 366 4.95786 1.00000 4.95786 1.00000
+ 367 4.98400 1.00000 4.98400 1.00000
+ 368 5.03594 1.00000 5.03594 1.00000
+ 369 5.04069 1.00000 5.04069 1.00000
+ 370 5.04260 1.00000 5.04260 1.00000
+ 371 5.10106 1.00000 5.10106 1.00000
+ 372 5.13158 1.00000 5.13158 1.00000
+ 373 5.18472 1.00000 5.18472 1.00000
+ 374 5.21727 1.00000 5.21727 1.00000
+ 375 5.26878 1.00000 5.26878 1.00000
+ 376 5.35348 1.00000 5.35348 1.00000
+ 377 5.45118 1.00000 5.45118 1.00000
+ 378 5.46900 1.00000 5.46900 1.00000
+ 379 5.57973 1.00000 5.57973 1.00000
+ 380 5.58373 1.00000 5.58373 1.00000
+ 381 5.69252 1.00000 5.69252 1.00000
+ 382 5.71829 1.00000 5.71829 1.00000
+ 383 5.75042 1.00000 5.75042 1.00000
+ 384 5.76254 1.00000 5.76254 1.00000
+ 385 7.64532 0.99944 7.64532 0.99944
+ 386 7.76265 0.99820 7.76265 0.99820
+ 387 7.87943 0.99424 7.87943 0.99424
+ 388 8.87510 0.00812 8.87510 0.00812
+ 389 11.70901 0.00000 11.70901 0.00000
+ 390 11.94313 0.00000 11.94313 0.00000
+ 391 12.45367 0.00000 12.45367 0.00000
+ 392 12.49078 0.00000 12.49078 0.00000
+ 393 12.50198 0.00000 12.50198 0.00000
+ 394 12.57718 0.00000 12.57718 0.00000
+ 395 12.58874 0.00000 12.58874 0.00000
+ 396 12.60320 0.00000 12.60320 0.00000
+ 397 12.61689 0.00000 12.61689 0.00000
+ 398 12.78677 0.00000 12.78677 0.00000
+ 399 12.80369 0.00000 12.80369 0.00000
+ 400 12.98469 0.00000 12.98469 0.00000
+ 401 13.17269 0.00000 13.17269 0.00000
+ 402 13.26086 0.00000 13.26086 0.00000
+ 403 13.28026 0.00000 13.28026 0.00000
+ 404 13.46062 0.00000 13.46062 0.00000
+ 405 13.94943 0.00000 13.94943 0.00000
+ 406 14.03546 0.00000 14.03546 0.00000
+ 407 14.04705 0.00000 14.04705 0.00000
+ 408 14.13266 0.00000 14.13266 0.00000
+ 409 14.19847 0.00000 14.19847 0.00000
+ 410 14.22858 0.00000 14.22858 0.00000
+ 411 14.39832 0.00000 14.39832 0.00000
+ 412 14.47028 0.00000 14.47028 0.00000
+ 413 14.49888 0.00000 14.49888 0.00000
+ 414 14.55654 0.00000 14.55654 0.00000
+ 415 14.64488 0.00000 14.64488 0.00000
+ 416 14.65343 0.00000 14.65343 0.00000
+ 417 14.83174 0.00000 14.83174 0.00000
+ 418 14.88986 0.00000 14.88986 0.00000
+ 419 14.92344 0.00000 14.92344 0.00000
+ 420 15.01840 0.00000 15.01840 0.00000
+ 421 15.06395 0.00000 15.06395 0.00000
+ 422 15.13658 0.00000 15.13658 0.00000
+ 423 15.13846 0.00000 15.13846 0.00000
+ 424 15.25618 0.00000 15.25618 0.00000
+ 425 15.27715 0.00000 15.27715 0.00000
+ 426 15.30359 0.00000 15.30359 0.00000
+ 427 15.40377 0.00000 15.40377 0.00000
+ 428 15.46763 0.00000 15.46763 0.00000
+ 429 15.48044 0.00000 15.48044 0.00000
+ 430 15.60573 0.00000 15.60573 0.00000
+ 431 15.64739 0.00000 15.64739 0.00000
+ 432 15.64828 0.00000 15.64828 0.00000
+ 433 15.74611 0.00000 15.74611 0.00000
+ 434 15.75742 0.00000 15.75742 0.00000
+ 435 15.87673 0.00000 15.87673 0.00000
+ 436 15.91261 0.00000 15.91261 0.00000
+ 437 15.91518 0.00000 15.91518 0.00000
+ 438 16.01835 0.00000 16.01835 0.00000
+ 439 16.21646 0.00000 16.21646 0.00000
+ 440 16.31659 0.00000 16.31659 0.00000
+ 441 16.36743 0.00000 16.36743 0.00000
+ 442 16.37655 0.00000 16.37655 0.00000
+ 443 16.47950 0.00000 16.47950 0.00000
+ 444 16.49879 0.00000 16.49879 0.00000
+ 445 16.55265 0.00000 16.55265 0.00000
+ 446 16.66512 0.00000 16.66512 0.00000
+ 447 16.67976 0.00000 16.67976 0.00000
+ 448 16.79471 0.00000 16.79471 0.00000
+ 449 16.82100 0.00000 16.82100 0.00000
+ 450 16.83009 0.00000 16.83009 0.00000
+ 451 16.86397 0.00000 16.86397 0.00000
+ 452 16.91827 0.00000 16.91827 0.00000
+ 453 16.96681 0.00000 16.96681 0.00000
+ 454 16.98902 0.00000 16.98902 0.00000
+ 455 17.05504 0.00000 17.05504 0.00000
+ 456 17.06321 0.00000 17.06321 0.00000
+ 457 17.07244 0.00000 17.07244 0.00000
+ 458 17.15109 0.00000 17.15109 0.00000
+ 459 17.18460 0.00000 17.18460 0.00000
+ 460 17.19456 0.00000 17.19456 0.00000
+ 461 17.21916 0.00000 17.21916 0.00000
+ 462 17.31964 0.00000 17.31964 0.00000
+ 463 17.34058 0.00000 17.34058 0.00000
+ 464 17.36374 0.00000 17.36374 0.00000
+ 465 17.38241 0.00000 17.38241 0.00000
+ 466 17.41860 0.00000 17.41860 0.00000
+ 467 17.46423 0.00000 17.46423 0.00000
+ 468 17.59412 0.00000 17.59412 0.00000
+ 469 17.62021 0.00000 17.62021 0.00000
+
+Fermi level: 8.39453
+
+Gap: 0.996 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.03474 0.02969 -0.00865
+ 1 Mg -0.04237 0.00373 0.00745
+ 2 Mg 0.00696 0.07019 0.03036
+ 3 Mg 0.01917 0.04318 -0.03470
+ 4 Mg -0.00597 -0.01052 0.02461
+ 5 Mg 0.00910 -0.01016 0.02303
+ 6 Mg -0.00373 -0.03808 -0.01548
+ 7 Mg 0.02041 -0.09213 -0.01052
+ 8 Mg -0.07082 -0.00724 -0.02905
+ 9 Mg 0.09951 -0.07453 -0.07998
+ 10 Mg 0.00200 -0.03919 -0.15732
+ 11 Mg 0.00859 0.09054 0.04786
+ 12 Mg 0.08489 -0.05969 0.00103
+ 13 Mg 0.01950 0.11311 0.03166
+ 14 Mg 0.02511 -0.00545 0.00754
+ 15 Mg -0.04339 -0.02398 -0.07880
+ 16 Mg 0.13573 0.03633 0.01761
+ 17 Mg -0.05101 0.02949 -0.00472
+ 18 Mg 0.00325 -0.09847 -0.00099
+ 19 Mg 0.02249 -0.06532 0.02655
+ 20 Mg -0.10043 -0.10811 0.02811
+ 21 Mg -0.05622 0.03304 -0.08936
+ 22 Mg -0.00105 -0.06990 0.06474
+ 23 Mg -0.04861 0.00882 0.01725
+ 24 Mg -0.02859 -0.08149 0.06505
+ 25 Mg -0.01864 0.13156 0.00712
+ 26 Mg -0.01254 0.00998 0.04660
+ 27 Mg 0.01036 -0.01087 0.02017
+ 28 Mg -0.06393 0.00219 0.12828
+ 29 Mg 0.02518 0.01567 -0.03145
+ 30 Mg 0.01229 0.00531 -0.07475
+ 31 Mg 0.05201 -0.03980 0.01026
+ 32 Mg 0.02587 -0.03448 -0.02277
+ 33 Mg -0.12117 -0.06049 -0.08864
+ 34 Mg 0.06864 -0.05680 0.02499
+ 35 Mg -0.05166 0.03062 0.00427
+ 36 Mg -0.01588 0.10685 0.05081
+ 37 Mg 0.03693 0.04887 0.04222
+ 38 Mg -0.00112 0.03689 -0.02631
+ 39 Mg 0.04001 0.01820 0.01837
+ 40 Mg -0.00612 -0.04831 0.04224
+ 41 Mg 0.01267 0.04063 -0.04058
+ 42 Mg 0.00195 0.06800 0.03176
+ 43 Mg -0.02523 -0.04150 0.00511
+ 44 Mg 0.00379 0.04116 0.06091
+ 45 Mg 0.03343 0.02161 -0.02692
+ 46 Mg -0.02147 0.04910 -0.01898
+ 47 Mg 0.00647 -0.03102 0.00401
+ 48 O -0.02755 -0.02241 -0.05485
+ 49 O 0.01038 0.01225 -0.01431
+ 50 O 0.01054 0.00626 -0.00829
+ 51 O 0.02064 -0.06912 -0.00127
+ 52 O 0.03188 -0.00491 0.00471
+ 53 O 0.03506 0.03267 -0.03974
+ 54 O -0.04732 -0.01575 -0.01366
+ 55 O -0.00287 -0.02104 -0.01131
+ 56 O -0.00613 -0.04720 0.00555
+ 57 O -0.00517 0.01006 -0.01477
+ 58 O -0.16186 0.10148 -0.04951
+ 59 O 0.04461 0.02713 0.03997
+ 60 O 0.05827 -0.14491 0.05947
+ 61 O -0.01533 0.07989 -0.11184
+ 62 O 0.02932 -0.02230 -0.00537
+ 63 O -0.06108 0.01169 0.01301
+ 64 O 0.03176 0.05193 0.06999
+ 65 O 0.04074 -0.01715 0.02010
+ 66 O 0.02227 0.00400 -0.07709
+ 67 O 0.01732 -0.04474 -0.00854
+ 68 O 0.00884 -0.06924 -0.00969
+ 69 O 0.01054 0.13268 -0.14665
+ 70 O -0.03006 0.04004 -0.04171
+ 71 O 0.00915 0.08355 -0.04181
+ 72 O 0.11636 0.01686 0.03135
+ 73 O -0.11003 0.06582 -0.06133
+ 74 O -0.00743 0.03415 -0.00137
+ 75 O -0.01992 -0.01465 0.02314
+ 76 O 0.01614 -0.00572 -0.04748
+ 77 O -0.00251 -0.02400 0.04341
+ 78 O -0.01491 0.00261 0.00486
+ 79 O -0.00812 0.01033 -0.01283
+ 80 O -0.06358 0.05571 0.00021
+ 81 O -0.08214 0.05054 0.02925
+ 82 O 0.00895 0.02184 0.06172
+ 83 O -0.06245 0.07387 -0.00199
+ 84 O -0.01616 -0.01283 0.03105
+ 85 O -0.01575 -0.02969 0.02090
+ 86 O 0.14561 -0.00892 0.03741
+ 87 O -0.02000 0.00823 0.00422
+ 88 O 0.03452 -0.00454 -0.00624
+ 89 O 0.01619 0.06772 -0.04210
+ 90 O -0.07499 -0.01234 -0.02233
+ 91 O 0.00912 -0.07068 0.00767
+ 92 O 0.05101 0.07329 -0.04274
+ 93 O -0.04544 -0.04162 0.13949
+ 94 O -0.04015 -0.00939 0.11626
+ 95 O 0.03304 -0.03171 0.04501
+ 96 O 0.08665 -0.09391 0.13352
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MO O O OMO O
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ O MgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.292813 0.172753 7.823153 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.585162 -2.130352 7.130784 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.160564 5.245487 7.823673 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.439615 2.912467 7.067638 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.887276 0.122213 7.832397 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.702308 0.576051 6.397267 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.583390 -2.224051 7.111453 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.021552 -1.816479 5.709731 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.625199 -1.283359 4.289282 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.019501 5.220761 7.896792 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.661342 5.676938 6.428057 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.767525 2.873386 7.196026 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.834172 3.289074 5.699710 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.813095 3.802357 4.281634 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.432431 0.552072 6.427477 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.890633 0.865002 4.992577 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.719738 1.384021 3.560473 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.167726 -1.732979 5.699911 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.618175 -1.370549 4.250971 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.010306 -0.804590 2.850965 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.626078 5.661500 6.458735 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.009874 6.085129 4.960239 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.671953 6.620193 3.546355 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.235362 3.323211 5.718253 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.721346 3.720883 4.288396 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.889216 4.234230 2.798287 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.983658 1.040991 4.993330 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.424104 1.442285 3.567484 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.876740 1.822099 2.126104 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.157584 -0.821797 2.856306 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.611384 -0.398386 1.397851 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.000305 0.047054 -0.024130 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.136564 6.097686 4.983755 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.635454 6.572153 3.503731 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.011060 7.073870 2.065594 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.253048 4.211824 2.820877 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.752601 4.689790 1.382334 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.816000 5.079495 0.038160 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.003543 1.912847 2.139502 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.455193 2.356151 0.696327 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.698525 -0.394932 1.418396 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.154296 0.007989 0.014671 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.149780 6.987494 2.131139 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.587930 7.409533 0.697858 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.883204 4.637223 1.480298 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.351661 5.085805 -0.038367 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.604635 2.303904 0.724738 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.722487 7.453989 0.707094 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.018373 4.309922 4.404166 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.295930 -0.144662 4.660235 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.295213 7.740579 3.907667 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.421748 4.930879 4.617572 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.102418 2.624419 3.919714 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.925297 -0.291450 4.711849 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.839693 0.322747 3.221778 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.899994 7.751165 3.868108 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.822030 8.230246 2.477617 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.290065 8.599915 1.092771 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.143265 5.158487 4.661093 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.865702 5.375596 3.181865 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.044302 2.103371 3.838786 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.726643 2.993150 2.517184 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.173934 3.493068 1.051789 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.859020 0.179214 3.174021 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.912511 0.698731 1.681173 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.861275 1.181740 0.343899 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.808857 8.268506 2.428670 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.869354 8.673928 1.031449 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.732466 6.491120 8.243696 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.043459 5.696436 2.901519 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.732845 5.877640 1.782421 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.067866 6.188245 0.477566 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.565315 3.019260 2.463198 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.041818 3.437389 1.066205 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.622851 1.266171 8.251534 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.326902 0.786734 1.766412 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.740484 1.203609 0.341913 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.289092 -0.996680 7.457326 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.448598 6.431515 8.183851 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.311032 6.861141 6.775643 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.800385 7.230930 5.336630 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.529634 5.816654 1.664014 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.912688 6.282290 0.222740 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.525090 4.016104 7.575711 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.547546 1.331204 8.143631 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.129898 1.743096 6.769124 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.548122 2.094629 5.379334 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.832460 -1.010815 7.491474 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.478175 -0.531938 6.074688 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.891352 6.776049 6.822823 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.570394 7.359558 5.399105 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.718684 4.061970 7.456642 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.442774 4.469880 6.063761 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.068681 1.676319 6.748431 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.590866 2.149143 5.309778 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.739758 -0.696960 6.049929 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.070952 4.522942 6.439048 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:09:59 100.907517 -3.04 -0.0000
+iter: 2 18:10:04 100.906112 -4.04 -3.42 -0.0000
+iter: 3 18:10:10 100.905982c -4.99 -3.41 -0.0000
+iter: 4 18:10:15 100.905863c -5.30 -3.41 -0.0000
+iter: 5 18:10:20 100.905521c -5.77 -3.57 -0.0000
+iter: 6 18:10:26 100.903624c -5.13 -3.60 -0.0000
+iter: 7 18:10:31 100.902237c -5.77 -3.31 -0.0000
+iter: 8 18:10:36 100.906623c -4.85 -3.27 -0.0000
+iter: 9 18:10:41 100.906605c -5.81 -4.11c -0.0000
+iter: 10 18:10:46 100.906667c -6.42 -4.17c -0.0000
+iter: 11 18:10:51 100.906705c -6.84 -4.41c -0.0000
+iter: 12 18:10:56 100.906681c -7.77c -4.73c -0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (-7.921734, -6.140216, 3.058795) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1198.174955
+Potential: +1841.605925
+External: +0.000000
+XC: -552.325800
+Entropy (-ST): -0.021716
+Local: +9.812369
+SIC: +0.000000
+--------------------------
+Free energy: +100.895823
+Extrapolated: +100.906681
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.07784 1.00000 -67.07784 1.00000
+ 1 -66.99697 1.00000 -66.99697 1.00000
+ 2 -66.99363 1.00000 -66.99363 1.00000
+ 3 -66.98434 1.00000 -66.98434 1.00000
+ 4 -66.98312 1.00000 -66.98312 1.00000
+ 5 -66.98267 1.00000 -66.98267 1.00000
+ 6 -66.98259 1.00000 -66.98259 1.00000
+ 7 -66.97891 1.00000 -66.97891 1.00000
+ 8 -66.97630 1.00000 -66.97630 1.00000
+ 9 -66.96574 1.00000 -66.96574 1.00000
+ 10 -66.95428 1.00000 -66.95428 1.00000
+ 11 -66.95131 1.00000 -66.95131 1.00000
+ 12 -66.94711 1.00000 -66.94711 1.00000
+ 13 -66.92911 1.00000 -66.92911 1.00000
+ 14 -66.92832 1.00000 -66.92832 1.00000
+ 15 -66.90758 1.00000 -66.90758 1.00000
+ 16 -66.90191 1.00000 -66.90191 1.00000
+ 17 -66.90073 1.00000 -66.90073 1.00000
+ 18 -66.87390 1.00000 -66.87390 1.00000
+ 19 -66.87209 1.00000 -66.87209 1.00000
+ 20 -66.86812 1.00000 -66.86812 1.00000
+ 21 -66.86217 1.00000 -66.86217 1.00000
+ 22 -66.85146 1.00000 -66.85146 1.00000
+ 23 -66.85081 1.00000 -66.85081 1.00000
+ 24 -66.84599 1.00000 -66.84599 1.00000
+ 25 -66.84417 1.00000 -66.84417 1.00000
+ 26 -66.76574 1.00000 -66.76574 1.00000
+ 27 -66.76475 1.00000 -66.76475 1.00000
+ 28 -66.75412 1.00000 -66.75412 1.00000
+ 29 -66.75283 1.00000 -66.75283 1.00000
+ 30 -66.74836 1.00000 -66.74836 1.00000
+ 31 -66.74637 1.00000 -66.74637 1.00000
+ 32 -66.65126 1.00000 -66.65126 1.00000
+ 33 -66.64705 1.00000 -66.64705 1.00000
+ 34 -66.62420 1.00000 -66.62420 1.00000
+ 35 -66.60996 1.00000 -66.60996 1.00000
+ 36 -66.58949 1.00000 -66.58949 1.00000
+ 37 -66.58881 1.00000 -66.58881 1.00000
+ 38 -66.58432 1.00000 -66.58432 1.00000
+ 39 -66.58383 1.00000 -66.58383 1.00000
+ 40 -66.58348 1.00000 -66.58348 1.00000
+ 41 -66.53135 1.00000 -66.53135 1.00000
+ 42 -66.52656 1.00000 -66.52656 1.00000
+ 43 -66.47066 1.00000 -66.47066 1.00000
+ 44 -66.42441 1.00000 -66.42441 1.00000
+ 45 -66.36974 1.00000 -66.36974 1.00000
+ 46 -66.31982 1.00000 -66.31982 1.00000
+ 47 -66.31558 1.00000 -66.31558 1.00000
+ 48 -33.83354 1.00000 -33.83354 1.00000
+ 49 -33.80801 1.00000 -33.80801 1.00000
+ 50 -33.80084 1.00000 -33.80084 1.00000
+ 51 -33.76009 1.00000 -33.76009 1.00000
+ 52 -33.75640 1.00000 -33.75640 1.00000
+ 53 -33.75347 1.00000 -33.75347 1.00000
+ 54 -33.74746 1.00000 -33.74746 1.00000
+ 55 -33.74298 1.00000 -33.74298 1.00000
+ 56 -33.73874 1.00000 -33.73874 1.00000
+ 57 -33.73675 1.00000 -33.73675 1.00000
+ 58 -33.73414 1.00000 -33.73414 1.00000
+ 59 -33.73306 1.00000 -33.73306 1.00000
+ 60 -33.73297 1.00000 -33.73297 1.00000
+ 61 -33.72903 1.00000 -33.72903 1.00000
+ 62 -33.72666 1.00000 -33.72666 1.00000
+ 63 -33.72487 1.00000 -33.72487 1.00000
+ 64 -33.72436 1.00000 -33.72436 1.00000
+ 65 -33.72294 1.00000 -33.72294 1.00000
+ 66 -33.71984 1.00000 -33.71984 1.00000
+ 67 -33.71797 1.00000 -33.71797 1.00000
+ 68 -33.71554 1.00000 -33.71554 1.00000
+ 69 -33.71051 1.00000 -33.71051 1.00000
+ 70 -33.70718 1.00000 -33.70718 1.00000
+ 71 -33.70618 1.00000 -33.70618 1.00000
+ 72 -33.70422 1.00000 -33.70422 1.00000
+ 73 -33.70297 1.00000 -33.70297 1.00000
+ 74 -33.70257 1.00000 -33.70257 1.00000
+ 75 -33.69857 1.00000 -33.69857 1.00000
+ 76 -33.69692 1.00000 -33.69692 1.00000
+ 77 -33.69429 1.00000 -33.69429 1.00000
+ 78 -33.69280 1.00000 -33.69280 1.00000
+ 79 -33.69081 1.00000 -33.69081 1.00000
+ 80 -33.68897 1.00000 -33.68897 1.00000
+ 81 -33.68847 1.00000 -33.68847 1.00000
+ 82 -33.68731 1.00000 -33.68731 1.00000
+ 83 -33.68049 1.00000 -33.68049 1.00000
+ 84 -33.67843 1.00000 -33.67843 1.00000
+ 85 -33.67718 1.00000 -33.67718 1.00000
+ 86 -33.67546 1.00000 -33.67546 1.00000
+ 87 -33.67541 1.00000 -33.67541 1.00000
+ 88 -33.67413 1.00000 -33.67413 1.00000
+ 89 -33.66937 1.00000 -33.66937 1.00000
+ 90 -33.65785 1.00000 -33.65785 1.00000
+ 91 -33.65435 1.00000 -33.65435 1.00000
+ 92 -33.65298 1.00000 -33.65298 1.00000
+ 93 -33.65159 1.00000 -33.65159 1.00000
+ 94 -33.64914 1.00000 -33.64914 1.00000
+ 95 -33.64668 1.00000 -33.64668 1.00000
+ 96 -33.63774 1.00000 -33.63774 1.00000
+ 97 -33.63223 1.00000 -33.63223 1.00000
+ 98 -33.63180 1.00000 -33.63180 1.00000
+ 99 -33.62462 1.00000 -33.62462 1.00000
+ 100 -33.62372 1.00000 -33.62372 1.00000
+ 101 -33.62297 1.00000 -33.62297 1.00000
+ 102 -33.62170 1.00000 -33.62170 1.00000
+ 103 -33.62135 1.00000 -33.62135 1.00000
+ 104 -33.62029 1.00000 -33.62029 1.00000
+ 105 -33.61831 1.00000 -33.61831 1.00000
+ 106 -33.61777 1.00000 -33.61777 1.00000
+ 107 -33.61564 1.00000 -33.61564 1.00000
+ 108 -33.60897 1.00000 -33.60897 1.00000
+ 109 -33.60756 1.00000 -33.60756 1.00000
+ 110 -33.60075 1.00000 -33.60075 1.00000
+ 111 -33.59598 1.00000 -33.59598 1.00000
+ 112 -33.59467 1.00000 -33.59467 1.00000
+ 113 -33.59404 1.00000 -33.59404 1.00000
+ 114 -33.59285 1.00000 -33.59285 1.00000
+ 115 -33.59041 1.00000 -33.59041 1.00000
+ 116 -33.58871 1.00000 -33.58871 1.00000
+ 117 -33.58731 1.00000 -33.58731 1.00000
+ 118 -33.58537 1.00000 -33.58537 1.00000
+ 119 -33.58231 1.00000 -33.58231 1.00000
+ 120 -33.57520 1.00000 -33.57520 1.00000
+ 121 -33.57433 1.00000 -33.57433 1.00000
+ 122 -33.56714 1.00000 -33.56714 1.00000
+ 123 -33.56358 1.00000 -33.56358 1.00000
+ 124 -33.56136 1.00000 -33.56136 1.00000
+ 125 -33.55978 1.00000 -33.55978 1.00000
+ 126 -33.51839 1.00000 -33.51839 1.00000
+ 127 -33.51561 1.00000 -33.51561 1.00000
+ 128 -33.51203 1.00000 -33.51203 1.00000
+ 129 -33.50772 1.00000 -33.50772 1.00000
+ 130 -33.50510 1.00000 -33.50510 1.00000
+ 131 -33.50142 1.00000 -33.50142 1.00000
+ 132 -33.50055 1.00000 -33.50055 1.00000
+ 133 -33.49694 1.00000 -33.49694 1.00000
+ 134 -33.49382 1.00000 -33.49382 1.00000
+ 135 -33.49218 1.00000 -33.49218 1.00000
+ 136 -33.48881 1.00000 -33.48881 1.00000
+ 137 -33.48570 1.00000 -33.48570 1.00000
+ 138 -33.48169 1.00000 -33.48169 1.00000
+ 139 -33.47734 1.00000 -33.47734 1.00000
+ 140 -33.46800 1.00000 -33.46800 1.00000
+ 141 -33.46311 1.00000 -33.46311 1.00000
+ 142 -33.45780 1.00000 -33.45780 1.00000
+ 143 -33.45240 1.00000 -33.45240 1.00000
+ 144 -33.41138 1.00000 -33.41138 1.00000
+ 145 -33.40694 1.00000 -33.40694 1.00000
+ 146 -33.39330 1.00000 -33.39330 1.00000
+ 147 -33.38933 1.00000 -33.38933 1.00000
+ 148 -33.38192 1.00000 -33.38192 1.00000
+ 149 -33.37519 1.00000 -33.37519 1.00000
+ 150 -33.36755 1.00000 -33.36755 1.00000
+ 151 -33.35461 1.00000 -33.35461 1.00000
+ 152 -33.35372 1.00000 -33.35372 1.00000
+ 153 -33.34973 1.00000 -33.34973 1.00000
+ 154 -33.34849 1.00000 -33.34849 1.00000
+ 155 -33.34786 1.00000 -33.34786 1.00000
+ 156 -33.34258 1.00000 -33.34258 1.00000
+ 157 -33.34112 1.00000 -33.34112 1.00000
+ 158 -33.34049 1.00000 -33.34049 1.00000
+ 159 -33.33825 1.00000 -33.33825 1.00000
+ 160 -33.33779 1.00000 -33.33779 1.00000
+ 161 -33.33560 1.00000 -33.33560 1.00000
+ 162 -33.32973 1.00000 -33.32973 1.00000
+ 163 -33.32429 1.00000 -33.32429 1.00000
+ 164 -33.31425 1.00000 -33.31425 1.00000
+ 165 -33.30831 1.00000 -33.30831 1.00000
+ 166 -33.30157 1.00000 -33.30157 1.00000
+ 167 -33.29044 1.00000 -33.29044 1.00000
+ 168 -33.29003 1.00000 -33.29003 1.00000
+ 169 -33.28519 1.00000 -33.28519 1.00000
+ 170 -33.27747 1.00000 -33.27747 1.00000
+ 171 -33.27438 1.00000 -33.27438 1.00000
+ 172 -33.27151 1.00000 -33.27151 1.00000
+ 173 -33.26926 1.00000 -33.26926 1.00000
+ 174 -33.26518 1.00000 -33.26518 1.00000
+ 175 -33.22468 1.00000 -33.22468 1.00000
+ 176 -33.22402 1.00000 -33.22402 1.00000
+ 177 -33.22146 1.00000 -33.22146 1.00000
+ 178 -33.21878 1.00000 -33.21878 1.00000
+ 179 -33.17751 1.00000 -33.17751 1.00000
+ 180 -33.16978 1.00000 -33.16978 1.00000
+ 181 -33.16721 1.00000 -33.16721 1.00000
+ 182 -33.12433 1.00000 -33.12433 1.00000
+ 183 -33.12320 1.00000 -33.12320 1.00000
+ 184 -33.11258 1.00000 -33.11258 1.00000
+ 185 -33.08268 1.00000 -33.08268 1.00000
+ 186 -33.07416 1.00000 -33.07416 1.00000
+ 187 -33.06784 1.00000 -33.06784 1.00000
+ 188 -33.06274 1.00000 -33.06274 1.00000
+ 189 -33.04864 1.00000 -33.04864 1.00000
+ 190 -33.00289 1.00000 -33.00289 1.00000
+ 191 -32.98105 1.00000 -32.98105 1.00000
+ 192 -14.48095 1.00000 -14.48095 1.00000
+ 193 -14.01947 1.00000 -14.01947 1.00000
+ 194 -13.99672 1.00000 -13.99672 1.00000
+ 195 -13.95225 1.00000 -13.95225 1.00000
+ 196 -13.94296 1.00000 -13.94296 1.00000
+ 197 -13.92429 1.00000 -13.92429 1.00000
+ 198 -13.89903 1.00000 -13.89903 1.00000
+ 199 -13.86645 1.00000 -13.86645 1.00000
+ 200 -13.78834 1.00000 -13.78834 1.00000
+ 201 -13.77773 1.00000 -13.77773 1.00000
+ 202 -13.76226 1.00000 -13.76226 1.00000
+ 203 -13.67630 1.00000 -13.67630 1.00000
+ 204 -13.64648 1.00000 -13.64648 1.00000
+ 205 -13.61581 1.00000 -13.61581 1.00000
+ 206 -13.59902 1.00000 -13.59902 1.00000
+ 207 -13.55526 1.00000 -13.55526 1.00000
+ 208 -13.52176 1.00000 -13.52176 1.00000
+ 209 -13.49867 1.00000 -13.49867 1.00000
+ 210 -13.49653 1.00000 -13.49653 1.00000
+ 211 -13.46013 1.00000 -13.46013 1.00000
+ 212 -13.45577 1.00000 -13.45577 1.00000
+ 213 -13.44445 1.00000 -13.44445 1.00000
+ 214 -13.42828 1.00000 -13.42828 1.00000
+ 215 -13.41871 1.00000 -13.41871 1.00000
+ 216 -13.40079 1.00000 -13.40079 1.00000
+ 217 -13.39836 1.00000 -13.39836 1.00000
+ 218 -13.38467 1.00000 -13.38467 1.00000
+ 219 -13.37653 1.00000 -13.37653 1.00000
+ 220 -13.36849 1.00000 -13.36849 1.00000
+ 221 -13.35592 1.00000 -13.35592 1.00000
+ 222 -13.33066 1.00000 -13.33066 1.00000
+ 223 -13.30275 1.00000 -13.30275 1.00000
+ 224 -13.30094 1.00000 -13.30094 1.00000
+ 225 -13.29380 1.00000 -13.29380 1.00000
+ 226 -13.26787 1.00000 -13.26787 1.00000
+ 227 -13.25624 1.00000 -13.25624 1.00000
+ 228 -13.21836 1.00000 -13.21836 1.00000
+ 229 -13.21041 1.00000 -13.21041 1.00000
+ 230 -13.19858 1.00000 -13.19858 1.00000
+ 231 -13.18253 1.00000 -13.18253 1.00000
+ 232 -13.15429 1.00000 -13.15429 1.00000
+ 233 -13.13269 1.00000 -13.13269 1.00000
+ 234 -13.11138 1.00000 -13.11138 1.00000
+ 235 -13.10849 1.00000 -13.10849 1.00000
+ 236 -12.51386 1.00000 -12.51386 1.00000
+ 237 -12.12649 1.00000 -12.12649 1.00000
+ 238 -12.08233 1.00000 -12.08233 1.00000
+ 239 -12.05810 1.00000 -12.05810 1.00000
+ 240 -10.98871 1.00000 -10.98871 1.00000
+ 241 0.35671 1.00000 0.35671 1.00000
+ 242 0.36091 1.00000 0.36091 1.00000
+ 243 0.36554 1.00000 0.36554 1.00000
+ 244 0.37308 1.00000 0.37308 1.00000
+ 245 0.82682 1.00000 0.82682 1.00000
+ 246 0.83761 1.00000 0.83761 1.00000
+ 247 0.90348 1.00000 0.90348 1.00000
+ 248 1.18276 1.00000 1.18276 1.00000
+ 249 1.25399 1.00000 1.25399 1.00000
+ 250 1.26161 1.00000 1.26161 1.00000
+ 251 1.33512 1.00000 1.33512 1.00000
+ 252 1.36401 1.00000 1.36401 1.00000
+ 253 1.38211 1.00000 1.38211 1.00000
+ 254 1.41188 1.00000 1.41188 1.00000
+ 255 1.43688 1.00000 1.43688 1.00000
+ 256 1.45740 1.00000 1.45740 1.00000
+ 257 1.46460 1.00000 1.46460 1.00000
+ 258 1.47930 1.00000 1.47930 1.00000
+ 259 1.49355 1.00000 1.49355 1.00000
+ 260 1.49816 1.00000 1.49816 1.00000
+ 261 1.52098 1.00000 1.52098 1.00000
+ 262 1.54798 1.00000 1.54798 1.00000
+ 263 1.55150 1.00000 1.55150 1.00000
+ 264 1.59397 1.00000 1.59397 1.00000
+ 265 1.62102 1.00000 1.62102 1.00000
+ 266 1.64471 1.00000 1.64471 1.00000
+ 267 1.68080 1.00000 1.68080 1.00000
+ 268 1.74052 1.00000 1.74052 1.00000
+ 269 1.79285 1.00000 1.79285 1.00000
+ 270 1.80996 1.00000 1.80996 1.00000
+ 271 1.82809 1.00000 1.82809 1.00000
+ 272 1.83206 1.00000 1.83206 1.00000
+ 273 1.90900 1.00000 1.90900 1.00000
+ 274 1.95795 1.00000 1.95795 1.00000
+ 275 2.06761 1.00000 2.06761 1.00000
+ 276 2.07922 1.00000 2.07922 1.00000
+ 277 2.11405 1.00000 2.11405 1.00000
+ 278 2.17163 1.00000 2.17163 1.00000
+ 279 2.18072 1.00000 2.18072 1.00000
+ 280 2.23086 1.00000 2.23086 1.00000
+ 281 2.33548 1.00000 2.33548 1.00000
+ 282 2.39510 1.00000 2.39510 1.00000
+ 283 2.39584 1.00000 2.39584 1.00000
+ 284 2.44862 1.00000 2.44862 1.00000
+ 285 2.45420 1.00000 2.45420 1.00000
+ 286 2.48298 1.00000 2.48298 1.00000
+ 287 2.56445 1.00000 2.56445 1.00000
+ 288 2.61348 1.00000 2.61348 1.00000
+ 289 2.61824 1.00000 2.61824 1.00000
+ 290 2.65175 1.00000 2.65175 1.00000
+ 291 2.65309 1.00000 2.65309 1.00000
+ 292 2.70464 1.00000 2.70464 1.00000
+ 293 2.71728 1.00000 2.71728 1.00000
+ 294 2.82645 1.00000 2.82645 1.00000
+ 295 2.83249 1.00000 2.83249 1.00000
+ 296 2.89764 1.00000 2.89764 1.00000
+ 297 2.90774 1.00000 2.90774 1.00000
+ 298 3.01489 1.00000 3.01489 1.00000
+ 299 3.09518 1.00000 3.09518 1.00000
+ 300 3.09855 1.00000 3.09855 1.00000
+ 301 3.20434 1.00000 3.20434 1.00000
+ 302 3.22066 1.00000 3.22066 1.00000
+ 303 3.23357 1.00000 3.23357 1.00000
+ 304 3.33217 1.00000 3.33217 1.00000
+ 305 3.43680 1.00000 3.43680 1.00000
+ 306 3.48544 1.00000 3.48544 1.00000
+ 307 3.50650 1.00000 3.50650 1.00000
+ 308 3.54203 1.00000 3.54203 1.00000
+ 309 3.63767 1.00000 3.63767 1.00000
+ 310 3.66792 1.00000 3.66792 1.00000
+ 311 3.97519 1.00000 3.97519 1.00000
+ 312 3.98199 1.00000 3.98199 1.00000
+ 313 3.99932 1.00000 3.99932 1.00000
+ 314 4.00240 1.00000 4.00240 1.00000
+ 315 4.01246 1.00000 4.01246 1.00000
+ 316 4.02442 1.00000 4.02442 1.00000
+ 317 4.03444 1.00000 4.03444 1.00000
+ 318 4.05509 1.00000 4.05509 1.00000
+ 319 4.08726 1.00000 4.08726 1.00000
+ 320 4.09109 1.00000 4.09109 1.00000
+ 321 4.13256 1.00000 4.13256 1.00000
+ 322 4.15448 1.00000 4.15448 1.00000
+ 323 4.16714 1.00000 4.16714 1.00000
+ 324 4.19667 1.00000 4.19667 1.00000
+ 325 4.20874 1.00000 4.20874 1.00000
+ 326 4.21390 1.00000 4.21390 1.00000
+ 327 4.22368 1.00000 4.22368 1.00000
+ 328 4.23406 1.00000 4.23406 1.00000
+ 329 4.25533 1.00000 4.25533 1.00000
+ 330 4.27400 1.00000 4.27400 1.00000
+ 331 4.28012 1.00000 4.28012 1.00000
+ 332 4.28105 1.00000 4.28105 1.00000
+ 333 4.29875 1.00000 4.29875 1.00000
+ 334 4.31950 1.00000 4.31950 1.00000
+ 335 4.34326 1.00000 4.34326 1.00000
+ 336 4.35126 1.00000 4.35126 1.00000
+ 337 4.38889 1.00000 4.38889 1.00000
+ 338 4.40312 1.00000 4.40312 1.00000
+ 339 4.44341 1.00000 4.44341 1.00000
+ 340 4.46359 1.00000 4.46359 1.00000
+ 341 4.47952 1.00000 4.47952 1.00000
+ 342 4.51204 1.00000 4.51204 1.00000
+ 343 4.51394 1.00000 4.51394 1.00000
+ 344 4.51743 1.00000 4.51743 1.00000
+ 345 4.54288 1.00000 4.54288 1.00000
+ 346 4.54919 1.00000 4.54919 1.00000
+ 347 4.55755 1.00000 4.55755 1.00000
+ 348 4.58290 1.00000 4.58290 1.00000
+ 349 4.58420 1.00000 4.58420 1.00000
+ 350 4.60647 1.00000 4.60647 1.00000
+ 351 4.64683 1.00000 4.64683 1.00000
+ 352 4.65435 1.00000 4.65435 1.00000
+ 353 4.67244 1.00000 4.67244 1.00000
+ 354 4.70553 1.00000 4.70553 1.00000
+ 355 4.71672 1.00000 4.71672 1.00000
+ 356 4.74926 1.00000 4.74926 1.00000
+ 357 4.75582 1.00000 4.75582 1.00000
+ 358 4.77030 1.00000 4.77030 1.00000
+ 359 4.79863 1.00000 4.79863 1.00000
+ 360 4.80080 1.00000 4.80080 1.00000
+ 361 4.82475 1.00000 4.82475 1.00000
+ 362 4.83035 1.00000 4.83035 1.00000
+ 363 4.84445 1.00000 4.84445 1.00000
+ 364 4.85589 1.00000 4.85589 1.00000
+ 365 4.91603 1.00000 4.91603 1.00000
+ 366 4.95860 1.00000 4.95860 1.00000
+ 367 4.98394 1.00000 4.98394 1.00000
+ 368 5.03900 1.00000 5.03900 1.00000
+ 369 5.03930 1.00000 5.03930 1.00000
+ 370 5.04512 1.00000 5.04512 1.00000
+ 371 5.09565 1.00000 5.09565 1.00000
+ 372 5.13265 1.00000 5.13265 1.00000
+ 373 5.18718 1.00000 5.18718 1.00000
+ 374 5.22070 1.00000 5.22070 1.00000
+ 375 5.27105 1.00000 5.27105 1.00000
+ 376 5.36649 1.00000 5.36649 1.00000
+ 377 5.45151 1.00000 5.45151 1.00000
+ 378 5.47349 1.00000 5.47349 1.00000
+ 379 5.57723 1.00000 5.57723 1.00000
+ 380 5.59484 1.00000 5.59484 1.00000
+ 381 5.69717 1.00000 5.69717 1.00000
+ 382 5.72022 1.00000 5.72022 1.00000
+ 383 5.75374 1.00000 5.75374 1.00000
+ 384 5.77652 1.00000 5.77652 1.00000
+ 385 7.63271 0.99955 7.63271 0.99955
+ 386 7.77218 0.99818 7.77218 0.99818
+ 387 7.90280 0.99331 7.90280 0.99331
+ 388 8.87342 0.00896 8.87342 0.00896
+ 389 11.70968 0.00000 11.70968 0.00000
+ 390 11.93972 0.00000 11.93972 0.00000
+ 391 12.45038 0.00000 12.45038 0.00000
+ 392 12.49356 0.00000 12.49356 0.00000
+ 393 12.50658 0.00000 12.50658 0.00000
+ 394 12.57645 0.00000 12.57645 0.00000
+ 395 12.59029 0.00000 12.59029 0.00000
+ 396 12.59998 0.00000 12.59998 0.00000
+ 397 12.61200 0.00000 12.61200 0.00000
+ 398 12.78675 0.00000 12.78675 0.00000
+ 399 12.79112 0.00000 12.79112 0.00000
+ 400 13.00288 0.00000 13.00288 0.00000
+ 401 13.17867 0.00000 13.17867 0.00000
+ 402 13.24775 0.00000 13.24775 0.00000
+ 403 13.26891 0.00000 13.26891 0.00000
+ 404 13.45589 0.00000 13.45589 0.00000
+ 405 13.95321 0.00000 13.95321 0.00000
+ 406 14.04061 0.00000 14.04061 0.00000
+ 407 14.04573 0.00000 14.04573 0.00000
+ 408 14.12810 0.00000 14.12810 0.00000
+ 409 14.19423 0.00000 14.19423 0.00000
+ 410 14.22075 0.00000 14.22075 0.00000
+ 411 14.39796 0.00000 14.39796 0.00000
+ 412 14.47431 0.00000 14.47431 0.00000
+ 413 14.50381 0.00000 14.50381 0.00000
+ 414 14.55882 0.00000 14.55882 0.00000
+ 415 14.64051 0.00000 14.64051 0.00000
+ 416 14.65693 0.00000 14.65693 0.00000
+ 417 14.83401 0.00000 14.83401 0.00000
+ 418 14.91097 0.00000 14.91097 0.00000
+ 419 14.92119 0.00000 14.92119 0.00000
+ 420 15.03361 0.00000 15.03361 0.00000
+ 421 15.04717 0.00000 15.04717 0.00000
+ 422 15.13059 0.00000 15.13059 0.00000
+ 423 15.13623 0.00000 15.13623 0.00000
+ 424 15.25300 0.00000 15.25300 0.00000
+ 425 15.27316 0.00000 15.27316 0.00000
+ 426 15.29408 0.00000 15.29408 0.00000
+ 427 15.40883 0.00000 15.40883 0.00000
+ 428 15.46033 0.00000 15.46033 0.00000
+ 429 15.49006 0.00000 15.49006 0.00000
+ 430 15.60552 0.00000 15.60552 0.00000
+ 431 15.64251 0.00000 15.64251 0.00000
+ 432 15.65046 0.00000 15.65046 0.00000
+ 433 15.71862 0.00000 15.71862 0.00000
+ 434 15.75037 0.00000 15.75037 0.00000
+ 435 15.86998 0.00000 15.86998 0.00000
+ 436 15.91207 0.00000 15.91207 0.00000
+ 437 15.91461 0.00000 15.91461 0.00000
+ 438 16.01535 0.00000 16.01535 0.00000
+ 439 16.22093 0.00000 16.22093 0.00000
+ 440 16.31904 0.00000 16.31904 0.00000
+ 441 16.36613 0.00000 16.36613 0.00000
+ 442 16.38181 0.00000 16.38181 0.00000
+ 443 16.47913 0.00000 16.47913 0.00000
+ 444 16.50148 0.00000 16.50148 0.00000
+ 445 16.54431 0.00000 16.54431 0.00000
+ 446 16.65414 0.00000 16.65414 0.00000
+ 447 16.68563 0.00000 16.68563 0.00000
+ 448 16.78946 0.00000 16.78946 0.00000
+ 449 16.80819 0.00000 16.80819 0.00000
+ 450 16.83104 0.00000 16.83104 0.00000
+ 451 16.86641 0.00000 16.86641 0.00000
+ 452 16.91936 0.00000 16.91936 0.00000
+ 453 16.96680 0.00000 16.96680 0.00000
+ 454 16.99283 0.00000 16.99283 0.00000
+ 455 17.04012 0.00000 17.04012 0.00000
+ 456 17.06894 0.00000 17.06894 0.00000
+ 457 17.07184 0.00000 17.07184 0.00000
+ 458 17.14613 0.00000 17.14613 0.00000
+ 459 17.18786 0.00000 17.18786 0.00000
+ 460 17.19245 0.00000 17.19245 0.00000
+ 461 17.21779 0.00000 17.21779 0.00000
+ 462 17.31663 0.00000 17.31663 0.00000
+ 463 17.34821 0.00000 17.34821 0.00000
+ 464 17.36654 0.00000 17.36654 0.00000
+ 465 17.37553 0.00000 17.37553 0.00000
+ 466 17.41682 0.00000 17.41682 0.00000
+ 467 17.47309 0.00000 17.47309 0.00000
+ 468 17.57990 0.00000 17.57990 0.00000
+ 469 17.63577 0.00000 17.63577 0.00000
+
+Fermi level: 8.40285
+
+Gap: 0.971 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.02872 0.00793 0.03306
+ 1 Mg -0.02714 0.02813 -0.01693
+ 2 Mg 0.02301 0.05650 0.02667
+ 3 Mg 0.00524 0.06057 -0.04231
+ 4 Mg -0.00720 -0.00587 0.00086
+ 5 Mg -0.00925 -0.05332 0.02234
+ 6 Mg 0.01889 -0.03101 0.02849
+ 7 Mg -0.03471 -0.08732 -0.00562
+ 8 Mg -0.06079 -0.00769 0.00643
+ 9 Mg 0.06885 -0.05704 -0.11688
+ 10 Mg 0.00731 -0.02974 -0.14097
+ 11 Mg -0.00200 0.11590 0.03773
+ 12 Mg 0.11160 0.01254 -0.04031
+ 13 Mg 0.03834 0.09765 0.02932
+ 14 Mg 0.00481 -0.00418 -0.00593
+ 15 Mg -0.05130 0.02061 -0.08096
+ 16 Mg 0.11610 0.06963 0.02066
+ 17 Mg -0.05194 -0.00646 -0.01575
+ 18 Mg 0.03428 -0.07913 -0.04350
+ 19 Mg 0.02965 -0.10722 0.02399
+ 20 Mg -0.11923 -0.08800 -0.01587
+ 21 Mg -0.06268 -0.02110 -0.11775
+ 22 Mg 0.00129 -0.07098 0.07450
+ 23 Mg -0.02582 0.02169 0.03200
+ 24 Mg -0.09493 -0.02564 0.07545
+ 25 Mg 0.02007 0.16655 0.08898
+ 26 Mg 0.03077 0.00632 0.02328
+ 27 Mg 0.03093 -0.04773 -0.00148
+ 28 Mg -0.05947 0.03917 0.11816
+ 29 Mg -0.00727 0.03134 -0.02965
+ 30 Mg 0.03755 0.00807 -0.04772
+ 31 Mg 0.01518 -0.03959 0.01476
+ 32 Mg 0.00145 -0.02698 -0.01338
+ 33 Mg -0.11358 -0.05051 -0.07304
+ 34 Mg 0.07763 -0.05699 0.03142
+ 35 Mg -0.05463 0.05020 -0.00929
+ 36 Mg -0.02459 0.08545 0.06278
+ 37 Mg 0.06527 0.06166 0.03234
+ 38 Mg 0.03520 0.02070 -0.00152
+ 39 Mg 0.00036 0.00091 0.04121
+ 40 Mg 0.01883 -0.03851 0.01345
+ 41 Mg 0.01325 0.00451 -0.05310
+ 42 Mg -0.00550 0.05025 0.04092
+ 43 Mg -0.00494 -0.02612 -0.00918
+ 44 Mg -0.02130 0.04475 0.08058
+ 45 Mg 0.03077 0.03130 0.00247
+ 46 Mg -0.01712 0.01071 -0.02171
+ 47 Mg 0.01020 -0.03849 0.00893
+ 48 O -0.02331 -0.02811 -0.04853
+ 49 O 0.03937 0.00564 -0.01442
+ 50 O -0.00522 0.01333 0.00482
+ 51 O 0.04286 -0.05140 0.00870
+ 52 O 0.03102 -0.05642 -0.00781
+ 53 O -0.01795 0.05287 -0.02367
+ 54 O -0.09179 0.02412 -0.00991
+ 55 O -0.00763 -0.04382 -0.02928
+ 56 O 0.01051 -0.03317 -0.02688
+ 57 O -0.06509 0.02273 -0.01625
+ 58 O -0.16849 0.10726 -0.04676
+ 59 O 0.02646 0.03136 0.01481
+ 60 O 0.06636 -0.14848 0.07352
+ 61 O -0.04404 0.03764 -0.09362
+ 62 O 0.03598 -0.03546 -0.00601
+ 63 O -0.02746 0.04810 -0.01929
+ 64 O 0.03024 0.06498 0.07109
+ 65 O 0.03153 -0.03259 0.04497
+ 66 O 0.07632 -0.02939 -0.07574
+ 67 O -0.02258 -0.04106 -0.01019
+ 68 O -0.00454 -0.06175 -0.03298
+ 69 O 0.01363 0.14090 -0.14930
+ 70 O -0.05287 0.06081 -0.07750
+ 71 O -0.00311 0.07767 -0.01209
+ 72 O 0.10108 -0.00430 -0.02412
+ 73 O -0.06874 0.03408 -0.07982
+ 74 O -0.00961 0.01090 -0.01244
+ 75 O 0.00126 0.00956 0.00052
+ 76 O 0.03044 0.04431 -0.07581
+ 77 O 0.02621 -0.03324 0.04722
+ 78 O 0.00143 0.01458 0.00148
+ 79 O 0.01804 0.03736 -0.06289
+ 80 O -0.04091 0.04442 0.02527
+ 81 O -0.05070 0.05636 0.02854
+ 82 O -0.00429 0.02739 0.03351
+ 83 O -0.03079 0.07518 0.00373
+ 84 O -0.01317 -0.06302 0.01597
+ 85 O -0.01659 -0.04433 0.02467
+ 86 O 0.15037 -0.04691 0.07144
+ 87 O -0.03468 -0.00549 0.02690
+ 88 O -0.00283 0.01080 0.00270
+ 89 O 0.02712 0.05526 -0.01041
+ 90 O -0.09090 -0.05784 0.01848
+ 91 O 0.00213 -0.05782 0.03393
+ 92 O 0.03294 0.07079 -0.01647
+ 93 O -0.00925 -0.07434 0.15720
+ 94 O -0.07360 -0.03391 0.07227
+ 95 O 0.06422 -0.00527 0.11129
+ 96 O 0.08710 -0.11411 0.13000
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MO O O OMO O
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg Mg MO Mgg MO Mg
+ MOMg MO O
+ O MgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.293592 0.181359 7.823163 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.588248 -2.127902 7.131358 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.161530 5.249598 7.822120 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437608 2.916809 7.064811 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.894249 0.118027 7.834438 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.696106 0.578781 6.397144 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.582569 -2.238266 7.105680 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.021016 -1.831162 5.707423 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.631656 -1.278076 4.288466 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.027717 5.212882 7.895096 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.664601 5.673503 6.418250 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.773104 2.867639 7.205075 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.816907 3.270404 5.696812 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.814740 3.811055 4.283609 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.431445 0.546464 6.433960 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.896994 0.838064 4.996816 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.711170 1.383756 3.565830 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.164868 -1.729595 5.700994 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.618890 -1.385549 4.248166 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.011063 -0.801088 2.851913 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.621985 5.651618 6.463848 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.016344 6.080238 4.947632 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.680742 6.629538 3.547208 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.225571 3.323787 5.721637 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.714297 3.697849 4.298911 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.895916 4.247697 2.790158 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.976614 1.048712 4.998004 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.419301 1.442969 3.573273 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.876317 1.820128 2.136130 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.158452 -0.818648 2.854575 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.612250 -0.392069 1.392934 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.001350 0.052230 -0.023039 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.125572 6.098286 4.982575 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.629615 6.568234 3.495131 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.012368 7.085084 2.060859 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.247929 4.214713 2.821905 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.750824 4.698021 1.386298 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.814034 5.086740 0.046327 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.001510 1.921252 2.140371 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.460011 2.365666 0.694541 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.696307 -0.390263 1.421485 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.155698 0.012155 0.013497 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.147570 6.991188 2.130066 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.591609 7.412606 0.688514 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.886515 4.644357 1.487627 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.358608 5.088936 -0.044186 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.605428 2.307680 0.727533 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.725084 7.462150 0.715112 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.023617 4.301008 4.392765 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.288705 -0.144391 4.663161 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.289024 7.743745 3.903030 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.406171 4.919007 4.615224 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.097577 2.635663 3.924471 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.919469 -0.301637 4.712614 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.838870 0.330513 3.225267 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.904744 7.750694 3.862089 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.811791 8.238873 2.482467 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.297905 8.603258 1.088864 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.147486 5.174237 4.651656 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.857784 5.379829 3.187428 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.059079 2.083252 3.859458 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.732020 2.998013 2.516655 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.180507 3.502243 1.050970 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.858567 0.167333 3.178039 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.911877 0.704629 1.685379 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.866725 1.183268 0.341476 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.811095 8.274429 2.413341 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.862763 8.685407 1.027099 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.735213 6.485790 8.247968 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.033045 5.711269 2.895279 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.731872 5.891842 1.790452 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.077686 6.193354 0.480457 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.566724 3.021217 2.470624 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.037340 3.440847 1.070749 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.629138 1.269328 8.264401 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.324522 0.794223 1.770444 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.741204 1.211442 0.344375 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.283855 -0.997093 7.460835 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.449914 6.435606 8.176551 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.302755 6.861973 6.780931 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.802595 7.218888 5.331434 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.525073 5.820772 1.655515 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.919877 6.289376 0.220154 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.520818 4.019242 7.586779 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.544913 1.343663 8.144424 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.122958 1.750288 6.775916 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.547708 2.082722 5.388673 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.826601 -1.008081 7.487588 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.475688 -0.523557 6.076077 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.893481 6.763199 6.820221 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.586014 7.362654 5.393834 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.709993 4.054171 7.441578 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.449173 4.473868 6.056187 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.078348 1.666282 6.751809 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.586949 2.151807 5.315662 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.742307 -0.725253 6.045528 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.074276 4.505039 6.440221 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:11:05 100.887343 -2.59 +0.0000
+iter: 2 18:11:10 100.883611 -3.58 -3.19 -0.0000
+iter: 3 18:11:15 100.883178c -4.53 -3.18 -0.0000
+iter: 4 18:11:20 100.884084c -4.46 -3.17 -0.0000
+iter: 5 18:11:25 100.884482c -5.71 -3.53 -0.0000
+iter: 6 18:11:31 100.886024c -4.82 -3.52 -0.0000
+iter: 7 18:11:36 100.885549c -5.34 -3.54 -0.0000
+iter: 8 18:11:42 100.885285c -5.88 -3.83 -0.0000
+iter: 9 18:11:47 100.885522c -6.65 -3.98 -0.0000
+iter: 10 18:11:52 100.886302c -5.83 -4.07c -0.0000
+iter: 11 18:11:57 100.885892c -6.39 -4.30c -0.0000
+iter: 12 18:12:03 100.885858c -7.44c -4.61c -0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (-8.143471, -5.992215, 3.221431) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1197.291769
+Potential: +1840.967464
+External: +0.000000
+XC: -552.435275
+Entropy (-ST): -0.019756
+Local: +9.655316
+SIC: +0.000000
+--------------------------
+Free energy: +100.875980
+Extrapolated: +100.885858
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.06949 1.00000 -67.06949 1.00000
+ 1 -67.02344 1.00000 -67.02344 1.00000
+ 2 -67.02008 1.00000 -67.02008 1.00000
+ 3 -67.00751 1.00000 -67.00751 1.00000
+ 4 -67.00604 1.00000 -67.00604 1.00000
+ 5 -66.99053 1.00000 -66.99053 1.00000
+ 6 -66.98654 1.00000 -66.98654 1.00000
+ 7 -66.98307 1.00000 -66.98307 1.00000
+ 8 -66.98123 1.00000 -66.98123 1.00000
+ 9 -66.97591 1.00000 -66.97591 1.00000
+ 10 -66.97128 1.00000 -66.97128 1.00000
+ 11 -66.95227 1.00000 -66.95227 1.00000
+ 12 -66.94959 1.00000 -66.94959 1.00000
+ 13 -66.93534 1.00000 -66.93534 1.00000
+ 14 -66.93479 1.00000 -66.93479 1.00000
+ 15 -66.89984 1.00000 -66.89984 1.00000
+ 16 -66.89352 1.00000 -66.89352 1.00000
+ 17 -66.87338 1.00000 -66.87338 1.00000
+ 18 -66.87286 1.00000 -66.87286 1.00000
+ 19 -66.87034 1.00000 -66.87034 1.00000
+ 20 -66.86977 1.00000 -66.86977 1.00000
+ 21 -66.86265 1.00000 -66.86265 1.00000
+ 22 -66.86074 1.00000 -66.86074 1.00000
+ 23 -66.86013 1.00000 -66.86013 1.00000
+ 24 -66.83731 1.00000 -66.83731 1.00000
+ 25 -66.83518 1.00000 -66.83518 1.00000
+ 26 -66.75961 1.00000 -66.75961 1.00000
+ 27 -66.75821 1.00000 -66.75821 1.00000
+ 28 -66.75483 1.00000 -66.75483 1.00000
+ 29 -66.74948 1.00000 -66.74948 1.00000
+ 30 -66.73492 1.00000 -66.73492 1.00000
+ 31 -66.72715 1.00000 -66.72715 1.00000
+ 32 -66.66109 1.00000 -66.66109 1.00000
+ 33 -66.65709 1.00000 -66.65709 1.00000
+ 34 -66.61671 1.00000 -66.61671 1.00000
+ 35 -66.61590 1.00000 -66.61590 1.00000
+ 36 -66.59403 1.00000 -66.59403 1.00000
+ 37 -66.58907 1.00000 -66.58907 1.00000
+ 38 -66.58726 1.00000 -66.58726 1.00000
+ 39 -66.57673 1.00000 -66.57673 1.00000
+ 40 -66.57087 1.00000 -66.57087 1.00000
+ 41 -66.53421 1.00000 -66.53421 1.00000
+ 42 -66.52891 1.00000 -66.52891 1.00000
+ 43 -66.44536 1.00000 -66.44536 1.00000
+ 44 -66.43644 1.00000 -66.43644 1.00000
+ 45 -66.36226 1.00000 -66.36226 1.00000
+ 46 -66.31209 1.00000 -66.31209 1.00000
+ 47 -66.30721 1.00000 -66.30721 1.00000
+ 48 -33.82704 1.00000 -33.82704 1.00000
+ 49 -33.79836 1.00000 -33.79836 1.00000
+ 50 -33.79235 1.00000 -33.79235 1.00000
+ 51 -33.78049 1.00000 -33.78049 1.00000
+ 52 -33.77383 1.00000 -33.77383 1.00000
+ 53 -33.77247 1.00000 -33.77247 1.00000
+ 54 -33.77170 1.00000 -33.77170 1.00000
+ 55 -33.76817 1.00000 -33.76817 1.00000
+ 56 -33.76094 1.00000 -33.76094 1.00000
+ 57 -33.75715 1.00000 -33.75715 1.00000
+ 58 -33.75597 1.00000 -33.75597 1.00000
+ 59 -33.75052 1.00000 -33.75052 1.00000
+ 60 -33.74949 1.00000 -33.74949 1.00000
+ 61 -33.73965 1.00000 -33.73965 1.00000
+ 62 -33.73780 1.00000 -33.73780 1.00000
+ 63 -33.73582 1.00000 -33.73582 1.00000
+ 64 -33.73506 1.00000 -33.73506 1.00000
+ 65 -33.73386 1.00000 -33.73386 1.00000
+ 66 -33.73127 1.00000 -33.73127 1.00000
+ 67 -33.72677 1.00000 -33.72677 1.00000
+ 68 -33.72457 1.00000 -33.72457 1.00000
+ 69 -33.72069 1.00000 -33.72069 1.00000
+ 70 -33.71692 1.00000 -33.71692 1.00000
+ 71 -33.71557 1.00000 -33.71557 1.00000
+ 72 -33.71408 1.00000 -33.71408 1.00000
+ 73 -33.71108 1.00000 -33.71108 1.00000
+ 74 -33.71046 1.00000 -33.71046 1.00000
+ 75 -33.70811 1.00000 -33.70811 1.00000
+ 76 -33.70679 1.00000 -33.70679 1.00000
+ 77 -33.70321 1.00000 -33.70321 1.00000
+ 78 -33.70129 1.00000 -33.70129 1.00000
+ 79 -33.69833 1.00000 -33.69833 1.00000
+ 80 -33.69768 1.00000 -33.69768 1.00000
+ 81 -33.69503 1.00000 -33.69503 1.00000
+ 82 -33.69469 1.00000 -33.69469 1.00000
+ 83 -33.69171 1.00000 -33.69171 1.00000
+ 84 -33.68828 1.00000 -33.68828 1.00000
+ 85 -33.68481 1.00000 -33.68481 1.00000
+ 86 -33.68270 1.00000 -33.68270 1.00000
+ 87 -33.67881 1.00000 -33.67881 1.00000
+ 88 -33.67483 1.00000 -33.67483 1.00000
+ 89 -33.67351 1.00000 -33.67351 1.00000
+ 90 -33.65988 1.00000 -33.65988 1.00000
+ 91 -33.65374 1.00000 -33.65374 1.00000
+ 92 -33.65210 1.00000 -33.65210 1.00000
+ 93 -33.65143 1.00000 -33.65143 1.00000
+ 94 -33.64529 1.00000 -33.64529 1.00000
+ 95 -33.64067 1.00000 -33.64067 1.00000
+ 96 -33.62688 1.00000 -33.62688 1.00000
+ 97 -33.62574 1.00000 -33.62574 1.00000
+ 98 -33.62185 1.00000 -33.62185 1.00000
+ 99 -33.62119 1.00000 -33.62119 1.00000
+ 100 -33.62052 1.00000 -33.62052 1.00000
+ 101 -33.61691 1.00000 -33.61691 1.00000
+ 102 -33.61630 1.00000 -33.61630 1.00000
+ 103 -33.61550 1.00000 -33.61550 1.00000
+ 104 -33.61317 1.00000 -33.61317 1.00000
+ 105 -33.61025 1.00000 -33.61025 1.00000
+ 106 -33.60960 1.00000 -33.60960 1.00000
+ 107 -33.60891 1.00000 -33.60891 1.00000
+ 108 -33.60777 1.00000 -33.60777 1.00000
+ 109 -33.60328 1.00000 -33.60328 1.00000
+ 110 -33.60165 1.00000 -33.60165 1.00000
+ 111 -33.60007 1.00000 -33.60007 1.00000
+ 112 -33.59888 1.00000 -33.59888 1.00000
+ 113 -33.59597 1.00000 -33.59597 1.00000
+ 114 -33.59512 1.00000 -33.59512 1.00000
+ 115 -33.59041 1.00000 -33.59041 1.00000
+ 116 -33.58930 1.00000 -33.58930 1.00000
+ 117 -33.58722 1.00000 -33.58722 1.00000
+ 118 -33.58605 1.00000 -33.58605 1.00000
+ 119 -33.58338 1.00000 -33.58338 1.00000
+ 120 -33.57705 1.00000 -33.57705 1.00000
+ 121 -33.57550 1.00000 -33.57550 1.00000
+ 122 -33.56243 1.00000 -33.56243 1.00000
+ 123 -33.56005 1.00000 -33.56005 1.00000
+ 124 -33.55447 1.00000 -33.55447 1.00000
+ 125 -33.55148 1.00000 -33.55148 1.00000
+ 126 -33.51208 1.00000 -33.51208 1.00000
+ 127 -33.50929 1.00000 -33.50929 1.00000
+ 128 -33.50576 1.00000 -33.50576 1.00000
+ 129 -33.50273 1.00000 -33.50273 1.00000
+ 130 -33.50005 1.00000 -33.50005 1.00000
+ 131 -33.49746 1.00000 -33.49746 1.00000
+ 132 -33.49503 1.00000 -33.49503 1.00000
+ 133 -33.49413 1.00000 -33.49413 1.00000
+ 134 -33.49047 1.00000 -33.49047 1.00000
+ 135 -33.48340 1.00000 -33.48340 1.00000
+ 136 -33.47784 1.00000 -33.47784 1.00000
+ 137 -33.47412 1.00000 -33.47412 1.00000
+ 138 -33.46951 1.00000 -33.46951 1.00000
+ 139 -33.46269 1.00000 -33.46269 1.00000
+ 140 -33.46015 1.00000 -33.46015 1.00000
+ 141 -33.45479 1.00000 -33.45479 1.00000
+ 142 -33.44899 1.00000 -33.44899 1.00000
+ 143 -33.44148 1.00000 -33.44148 1.00000
+ 144 -33.42194 1.00000 -33.42194 1.00000
+ 145 -33.41758 1.00000 -33.41758 1.00000
+ 146 -33.40232 1.00000 -33.40232 1.00000
+ 147 -33.39882 1.00000 -33.39882 1.00000
+ 148 -33.37445 1.00000 -33.37445 1.00000
+ 149 -33.37248 1.00000 -33.37248 1.00000
+ 150 -33.36969 1.00000 -33.36969 1.00000
+ 151 -33.36351 1.00000 -33.36351 1.00000
+ 152 -33.36130 1.00000 -33.36130 1.00000
+ 153 -33.35852 1.00000 -33.35852 1.00000
+ 154 -33.35274 1.00000 -33.35274 1.00000
+ 155 -33.34911 1.00000 -33.34911 1.00000
+ 156 -33.34345 1.00000 -33.34345 1.00000
+ 157 -33.34280 1.00000 -33.34280 1.00000
+ 158 -33.33788 1.00000 -33.33788 1.00000
+ 159 -33.33570 1.00000 -33.33570 1.00000
+ 160 -33.33338 1.00000 -33.33338 1.00000
+ 161 -33.33142 1.00000 -33.33142 1.00000
+ 162 -33.32110 1.00000 -33.32110 1.00000
+ 163 -33.31982 1.00000 -33.31982 1.00000
+ 164 -33.30998 1.00000 -33.30998 1.00000
+ 165 -33.30520 1.00000 -33.30520 1.00000
+ 166 -33.29823 1.00000 -33.29823 1.00000
+ 167 -33.29616 1.00000 -33.29616 1.00000
+ 168 -33.29220 1.00000 -33.29220 1.00000
+ 169 -33.28383 1.00000 -33.28383 1.00000
+ 170 -33.27763 1.00000 -33.27763 1.00000
+ 171 -33.27343 1.00000 -33.27343 1.00000
+ 172 -33.27034 1.00000 -33.27034 1.00000
+ 173 -33.26781 1.00000 -33.26781 1.00000
+ 174 -33.26252 1.00000 -33.26252 1.00000
+ 175 -33.22644 1.00000 -33.22644 1.00000
+ 176 -33.22028 1.00000 -33.22028 1.00000
+ 177 -33.19895 1.00000 -33.19895 1.00000
+ 178 -33.19718 1.00000 -33.19718 1.00000
+ 179 -33.18948 1.00000 -33.18948 1.00000
+ 180 -33.17947 1.00000 -33.17947 1.00000
+ 181 -33.14415 1.00000 -33.14415 1.00000
+ 182 -33.12757 1.00000 -33.12757 1.00000
+ 183 -33.11553 1.00000 -33.11553 1.00000
+ 184 -33.11216 1.00000 -33.11216 1.00000
+ 185 -33.07568 1.00000 -33.07568 1.00000
+ 186 -33.06622 1.00000 -33.06622 1.00000
+ 187 -33.05913 1.00000 -33.05913 1.00000
+ 188 -33.05351 1.00000 -33.05351 1.00000
+ 189 -33.04434 1.00000 -33.04434 1.00000
+ 190 -32.99754 1.00000 -32.99754 1.00000
+ 191 -32.97354 1.00000 -32.97354 1.00000
+ 192 -14.47765 1.00000 -14.47765 1.00000
+ 193 -14.01850 1.00000 -14.01850 1.00000
+ 194 -13.99156 1.00000 -13.99156 1.00000
+ 195 -13.95053 1.00000 -13.95053 1.00000
+ 196 -13.93703 1.00000 -13.93703 1.00000
+ 197 -13.92545 1.00000 -13.92545 1.00000
+ 198 -13.90012 1.00000 -13.90012 1.00000
+ 199 -13.86080 1.00000 -13.86080 1.00000
+ 200 -13.78509 1.00000 -13.78509 1.00000
+ 201 -13.77379 1.00000 -13.77379 1.00000
+ 202 -13.75626 1.00000 -13.75626 1.00000
+ 203 -13.67703 1.00000 -13.67703 1.00000
+ 204 -13.65106 1.00000 -13.65106 1.00000
+ 205 -13.61553 1.00000 -13.61553 1.00000
+ 206 -13.59917 1.00000 -13.59917 1.00000
+ 207 -13.55023 1.00000 -13.55023 1.00000
+ 208 -13.52171 1.00000 -13.52171 1.00000
+ 209 -13.49723 1.00000 -13.49723 1.00000
+ 210 -13.49519 1.00000 -13.49519 1.00000
+ 211 -13.45605 1.00000 -13.45605 1.00000
+ 212 -13.45557 1.00000 -13.45557 1.00000
+ 213 -13.44079 1.00000 -13.44079 1.00000
+ 214 -13.42635 1.00000 -13.42635 1.00000
+ 215 -13.41404 1.00000 -13.41404 1.00000
+ 216 -13.40073 1.00000 -13.40073 1.00000
+ 217 -13.39290 1.00000 -13.39290 1.00000
+ 218 -13.38036 1.00000 -13.38036 1.00000
+ 219 -13.37538 1.00000 -13.37538 1.00000
+ 220 -13.36358 1.00000 -13.36358 1.00000
+ 221 -13.35765 1.00000 -13.35765 1.00000
+ 222 -13.33206 1.00000 -13.33206 1.00000
+ 223 -13.30410 1.00000 -13.30410 1.00000
+ 224 -13.29958 1.00000 -13.29958 1.00000
+ 225 -13.29032 1.00000 -13.29032 1.00000
+ 226 -13.27002 1.00000 -13.27002 1.00000
+ 227 -13.24366 1.00000 -13.24366 1.00000
+ 228 -13.21522 1.00000 -13.21522 1.00000
+ 229 -13.20252 1.00000 -13.20252 1.00000
+ 230 -13.19386 1.00000 -13.19386 1.00000
+ 231 -13.17317 1.00000 -13.17317 1.00000
+ 232 -13.14040 1.00000 -13.14040 1.00000
+ 233 -13.13078 1.00000 -13.13078 1.00000
+ 234 -13.11405 1.00000 -13.11405 1.00000
+ 235 -13.10278 1.00000 -13.10278 1.00000
+ 236 -12.51620 1.00000 -12.51620 1.00000
+ 237 -12.14759 1.00000 -12.14759 1.00000
+ 238 -12.09448 1.00000 -12.09448 1.00000
+ 239 -12.06038 1.00000 -12.06038 1.00000
+ 240 -11.02279 1.00000 -11.02279 1.00000
+ 241 0.36195 1.00000 0.36195 1.00000
+ 242 0.36478 1.00000 0.36478 1.00000
+ 243 0.36897 1.00000 0.36897 1.00000
+ 244 0.37697 1.00000 0.37697 1.00000
+ 245 0.83070 1.00000 0.83070 1.00000
+ 246 0.84524 1.00000 0.84524 1.00000
+ 247 0.91016 1.00000 0.91016 1.00000
+ 248 1.18472 1.00000 1.18472 1.00000
+ 249 1.25662 1.00000 1.25662 1.00000
+ 250 1.26312 1.00000 1.26312 1.00000
+ 251 1.32888 1.00000 1.32888 1.00000
+ 252 1.36509 1.00000 1.36509 1.00000
+ 253 1.38058 1.00000 1.38058 1.00000
+ 254 1.41439 1.00000 1.41439 1.00000
+ 255 1.42903 1.00000 1.42903 1.00000
+ 256 1.45529 1.00000 1.45529 1.00000
+ 257 1.46601 1.00000 1.46601 1.00000
+ 258 1.48570 1.00000 1.48570 1.00000
+ 259 1.48870 1.00000 1.48870 1.00000
+ 260 1.50187 1.00000 1.50187 1.00000
+ 261 1.52467 1.00000 1.52467 1.00000
+ 262 1.54814 1.00000 1.54814 1.00000
+ 263 1.55725 1.00000 1.55725 1.00000
+ 264 1.59719 1.00000 1.59719 1.00000
+ 265 1.62495 1.00000 1.62495 1.00000
+ 266 1.65187 1.00000 1.65187 1.00000
+ 267 1.68384 1.00000 1.68384 1.00000
+ 268 1.74400 1.00000 1.74400 1.00000
+ 269 1.78986 1.00000 1.78986 1.00000
+ 270 1.81733 1.00000 1.81733 1.00000
+ 271 1.83102 1.00000 1.83102 1.00000
+ 272 1.83285 1.00000 1.83285 1.00000
+ 273 1.90330 1.00000 1.90330 1.00000
+ 274 1.96216 1.00000 1.96216 1.00000
+ 275 2.06447 1.00000 2.06447 1.00000
+ 276 2.08231 1.00000 2.08231 1.00000
+ 277 2.11291 1.00000 2.11291 1.00000
+ 278 2.17373 1.00000 2.17373 1.00000
+ 279 2.18112 1.00000 2.18112 1.00000
+ 280 2.23506 1.00000 2.23506 1.00000
+ 281 2.33635 1.00000 2.33635 1.00000
+ 282 2.39383 1.00000 2.39383 1.00000
+ 283 2.39792 1.00000 2.39792 1.00000
+ 284 2.44620 1.00000 2.44620 1.00000
+ 285 2.45921 1.00000 2.45921 1.00000
+ 286 2.48845 1.00000 2.48845 1.00000
+ 287 2.56832 1.00000 2.56832 1.00000
+ 288 2.60523 1.00000 2.60523 1.00000
+ 289 2.62177 1.00000 2.62177 1.00000
+ 290 2.65466 1.00000 2.65466 1.00000
+ 291 2.66181 1.00000 2.66181 1.00000
+ 292 2.70019 1.00000 2.70019 1.00000
+ 293 2.71913 1.00000 2.71913 1.00000
+ 294 2.82875 1.00000 2.82875 1.00000
+ 295 2.82932 1.00000 2.82932 1.00000
+ 296 2.89084 1.00000 2.89084 1.00000
+ 297 2.90736 1.00000 2.90736 1.00000
+ 298 3.01606 1.00000 3.01606 1.00000
+ 299 3.09687 1.00000 3.09687 1.00000
+ 300 3.10530 1.00000 3.10530 1.00000
+ 301 3.20399 1.00000 3.20399 1.00000
+ 302 3.22224 1.00000 3.22224 1.00000
+ 303 3.23662 1.00000 3.23662 1.00000
+ 304 3.33692 1.00000 3.33692 1.00000
+ 305 3.43567 1.00000 3.43567 1.00000
+ 306 3.48654 1.00000 3.48654 1.00000
+ 307 3.51245 1.00000 3.51245 1.00000
+ 308 3.54745 1.00000 3.54745 1.00000
+ 309 3.63180 1.00000 3.63180 1.00000
+ 310 3.66615 1.00000 3.66615 1.00000
+ 311 3.96988 1.00000 3.96988 1.00000
+ 312 3.97995 1.00000 3.97995 1.00000
+ 313 3.99699 1.00000 3.99699 1.00000
+ 314 4.00033 1.00000 4.00033 1.00000
+ 315 4.00848 1.00000 4.00848 1.00000
+ 316 4.02554 1.00000 4.02554 1.00000
+ 317 4.03120 1.00000 4.03120 1.00000
+ 318 4.05664 1.00000 4.05664 1.00000
+ 319 4.09127 1.00000 4.09127 1.00000
+ 320 4.09407 1.00000 4.09407 1.00000
+ 321 4.13330 1.00000 4.13330 1.00000
+ 322 4.15244 1.00000 4.15244 1.00000
+ 323 4.16184 1.00000 4.16184 1.00000
+ 324 4.19524 1.00000 4.19524 1.00000
+ 325 4.20944 1.00000 4.20944 1.00000
+ 326 4.21187 1.00000 4.21187 1.00000
+ 327 4.22825 1.00000 4.22825 1.00000
+ 328 4.23680 1.00000 4.23680 1.00000
+ 329 4.26218 1.00000 4.26218 1.00000
+ 330 4.27317 1.00000 4.27317 1.00000
+ 331 4.27391 1.00000 4.27391 1.00000
+ 332 4.28952 1.00000 4.28952 1.00000
+ 333 4.29903 1.00000 4.29903 1.00000
+ 334 4.31798 1.00000 4.31798 1.00000
+ 335 4.34732 1.00000 4.34732 1.00000
+ 336 4.36075 1.00000 4.36075 1.00000
+ 337 4.39011 1.00000 4.39011 1.00000
+ 338 4.39944 1.00000 4.39944 1.00000
+ 339 4.44392 1.00000 4.44392 1.00000
+ 340 4.46517 1.00000 4.46517 1.00000
+ 341 4.47762 1.00000 4.47762 1.00000
+ 342 4.51536 1.00000 4.51536 1.00000
+ 343 4.51843 1.00000 4.51843 1.00000
+ 344 4.52390 1.00000 4.52390 1.00000
+ 345 4.54631 1.00000 4.54631 1.00000
+ 346 4.54965 1.00000 4.54965 1.00000
+ 347 4.56029 1.00000 4.56029 1.00000
+ 348 4.58169 1.00000 4.58169 1.00000
+ 349 4.58589 1.00000 4.58589 1.00000
+ 350 4.60895 1.00000 4.60895 1.00000
+ 351 4.64452 1.00000 4.64452 1.00000
+ 352 4.66200 1.00000 4.66200 1.00000
+ 353 4.67371 1.00000 4.67371 1.00000
+ 354 4.70359 1.00000 4.70359 1.00000
+ 355 4.71200 1.00000 4.71200 1.00000
+ 356 4.75157 1.00000 4.75157 1.00000
+ 357 4.75810 1.00000 4.75810 1.00000
+ 358 4.77082 1.00000 4.77082 1.00000
+ 359 4.80283 1.00000 4.80283 1.00000
+ 360 4.80398 1.00000 4.80398 1.00000
+ 361 4.83336 1.00000 4.83336 1.00000
+ 362 4.83431 1.00000 4.83431 1.00000
+ 363 4.84907 1.00000 4.84907 1.00000
+ 364 4.85524 1.00000 4.85524 1.00000
+ 365 4.91328 1.00000 4.91328 1.00000
+ 366 4.95924 1.00000 4.95924 1.00000
+ 367 4.98301 1.00000 4.98301 1.00000
+ 368 5.03994 1.00000 5.03994 1.00000
+ 369 5.04427 1.00000 5.04427 1.00000
+ 370 5.05791 1.00000 5.05791 1.00000
+ 371 5.08933 1.00000 5.08933 1.00000
+ 372 5.13419 1.00000 5.13419 1.00000
+ 373 5.19240 1.00000 5.19240 1.00000
+ 374 5.22767 1.00000 5.22767 1.00000
+ 375 5.27643 1.00000 5.27643 1.00000
+ 376 5.36716 1.00000 5.36716 1.00000
+ 377 5.43988 1.00000 5.43988 1.00000
+ 378 5.47322 1.00000 5.47322 1.00000
+ 379 5.56214 1.00000 5.56214 1.00000
+ 380 5.59870 1.00000 5.59870 1.00000
+ 381 5.68862 1.00000 5.68862 1.00000
+ 382 5.71313 1.00000 5.71313 1.00000
+ 383 5.74568 1.00000 5.74568 1.00000
+ 384 5.77797 1.00000 5.77797 1.00000
+ 385 7.55373 0.99977 7.55373 0.99977
+ 386 7.72654 0.99869 7.72654 0.99869
+ 387 7.88818 0.99344 7.88818 0.99344
+ 388 8.87096 0.00810 8.87096 0.00810
+ 389 11.70814 0.00000 11.70814 0.00000
+ 390 11.93432 0.00000 11.93432 0.00000
+ 391 12.43691 0.00000 12.43691 0.00000
+ 392 12.49537 0.00000 12.49537 0.00000
+ 393 12.50887 0.00000 12.50887 0.00000
+ 394 12.57064 0.00000 12.57064 0.00000
+ 395 12.57590 0.00000 12.57590 0.00000
+ 396 12.60705 0.00000 12.60705 0.00000
+ 397 12.60927 0.00000 12.60927 0.00000
+ 398 12.77250 0.00000 12.77250 0.00000
+ 399 12.78657 0.00000 12.78657 0.00000
+ 400 13.01994 0.00000 13.01994 0.00000
+ 401 13.17731 0.00000 13.17731 0.00000
+ 402 13.23461 0.00000 13.23461 0.00000
+ 403 13.25527 0.00000 13.25527 0.00000
+ 404 13.44139 0.00000 13.44139 0.00000
+ 405 13.94870 0.00000 13.94870 0.00000
+ 406 14.04346 0.00000 14.04346 0.00000
+ 407 14.04998 0.00000 14.04998 0.00000
+ 408 14.11908 0.00000 14.11908 0.00000
+ 409 14.19271 0.00000 14.19271 0.00000
+ 410 14.21210 0.00000 14.21210 0.00000
+ 411 14.39752 0.00000 14.39752 0.00000
+ 412 14.47188 0.00000 14.47188 0.00000
+ 413 14.50715 0.00000 14.50715 0.00000
+ 414 14.56025 0.00000 14.56025 0.00000
+ 415 14.62621 0.00000 14.62621 0.00000
+ 416 14.65486 0.00000 14.65486 0.00000
+ 417 14.83474 0.00000 14.83474 0.00000
+ 418 14.91097 0.00000 14.91097 0.00000
+ 419 14.92813 0.00000 14.92813 0.00000
+ 420 15.02176 0.00000 15.02176 0.00000
+ 421 15.04540 0.00000 15.04540 0.00000
+ 422 15.12325 0.00000 15.12325 0.00000
+ 423 15.13480 0.00000 15.13480 0.00000
+ 424 15.23013 0.00000 15.23013 0.00000
+ 425 15.26728 0.00000 15.26728 0.00000
+ 426 15.27772 0.00000 15.27772 0.00000
+ 427 15.41172 0.00000 15.41172 0.00000
+ 428 15.44718 0.00000 15.44718 0.00000
+ 429 15.49806 0.00000 15.49806 0.00000
+ 430 15.59207 0.00000 15.59207 0.00000
+ 431 15.63468 0.00000 15.63468 0.00000
+ 432 15.66108 0.00000 15.66108 0.00000
+ 433 15.68391 0.00000 15.68391 0.00000
+ 434 15.74392 0.00000 15.74392 0.00000
+ 435 15.85813 0.00000 15.85813 0.00000
+ 436 15.91443 0.00000 15.91443 0.00000
+ 437 15.92540 0.00000 15.92540 0.00000
+ 438 16.01276 0.00000 16.01276 0.00000
+ 439 16.21755 0.00000 16.21755 0.00000
+ 440 16.31860 0.00000 16.31860 0.00000
+ 441 16.36384 0.00000 16.36384 0.00000
+ 442 16.38419 0.00000 16.38419 0.00000
+ 443 16.47808 0.00000 16.47808 0.00000
+ 444 16.49661 0.00000 16.49661 0.00000
+ 445 16.53853 0.00000 16.53853 0.00000
+ 446 16.64403 0.00000 16.64403 0.00000
+ 447 16.68505 0.00000 16.68505 0.00000
+ 448 16.77404 0.00000 16.77404 0.00000
+ 449 16.78915 0.00000 16.78915 0.00000
+ 450 16.83103 0.00000 16.83103 0.00000
+ 451 16.86219 0.00000 16.86219 0.00000
+ 452 16.91569 0.00000 16.91569 0.00000
+ 453 16.96748 0.00000 16.96748 0.00000
+ 454 17.00117 0.00000 17.00117 0.00000
+ 455 17.01565 0.00000 17.01565 0.00000
+ 456 17.06846 0.00000 17.06846 0.00000
+ 457 17.07828 0.00000 17.07828 0.00000
+ 458 17.13803 0.00000 17.13803 0.00000
+ 459 17.16186 0.00000 17.16186 0.00000
+ 460 17.20053 0.00000 17.20053 0.00000
+ 461 17.22190 0.00000 17.22190 0.00000
+ 462 17.31624 0.00000 17.31624 0.00000
+ 463 17.35439 0.00000 17.35439 0.00000
+ 464 17.35788 0.00000 17.35788 0.00000
+ 465 17.38270 0.00000 17.38270 0.00000
+ 466 17.41541 0.00000 17.41541 0.00000
+ 467 17.49010 0.00000 17.49010 0.00000
+ 468 17.56264 0.00000 17.56264 0.00000
+ 469 17.66294 0.00000 17.66294 0.00000
+
+Fermi level: 8.39021
+
+Gap: 0.983 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01557 -0.01828 0.07782
+ 1 Mg -0.01120 0.05245 -0.04511
+ 2 Mg 0.03526 0.04355 0.01191
+ 3 Mg -0.01491 0.06222 -0.03047
+ 4 Mg 0.00176 -0.00591 -0.01534
+ 5 Mg -0.03449 -0.09626 0.03044
+ 6 Mg 0.05002 -0.01381 0.09128
+ 7 Mg -0.10118 -0.04727 0.00237
+ 8 Mg -0.04108 0.00063 0.04348
+ 9 Mg 0.00250 -0.01260 -0.12246
+ 10 Mg 0.00887 -0.00503 -0.06303
+ 11 Mg 0.00606 0.08152 0.04353
+ 12 Mg 0.12368 0.06255 -0.05652
+ 13 Mg 0.03401 0.03296 0.00880
+ 14 Mg -0.01324 -0.00921 -0.00728
+ 15 Mg -0.01392 0.03049 -0.01200
+ 16 Mg 0.03997 0.10279 0.01637
+ 17 Mg -0.04499 -0.04651 -0.02380
+ 18 Mg 0.06488 -0.02195 -0.08904
+ 19 Mg 0.02957 -0.14532 0.00931
+ 20 Mg -0.10092 -0.02873 -0.06862
+ 21 Mg -0.06800 -0.06949 -0.14106
+ 22 Mg -0.01727 -0.02504 0.04413
+ 23 Mg 0.02384 0.02775 0.04486
+ 24 Mg -0.12777 0.01597 0.08413
+ 25 Mg 0.03284 0.20063 0.12433
+ 26 Mg 0.07375 0.00082 -0.00563
+ 27 Mg 0.06197 -0.08190 -0.02385
+ 28 Mg -0.03310 0.08916 0.05712
+ 29 Mg -0.04305 0.04586 -0.02922
+ 30 Mg 0.05661 0.01701 -0.01023
+ 31 Mg -0.02844 -0.03475 0.02217
+ 32 Mg -0.04699 -0.00727 -0.00150
+ 33 Mg -0.05808 -0.01641 -0.02549
+ 34 Mg 0.05236 -0.01235 0.00508
+ 35 Mg -0.03438 0.05901 -0.01993
+ 36 Mg -0.02476 0.02055 0.03904
+ 37 Mg 0.07363 0.07173 0.00147
+ 38 Mg 0.07131 -0.00166 0.03023
+ 39 Mg -0.04370 -0.01873 0.06055
+ 40 Mg 0.04870 -0.02211 -0.01867
+ 41 Mg 0.01336 -0.03722 -0.05749
+ 42 Mg -0.02036 0.03282 0.04122
+ 43 Mg 0.02744 0.00722 -0.04065
+ 44 Mg -0.05310 0.04805 0.07194
+ 45 Mg 0.01431 0.02741 0.05190
+ 46 Mg -0.01254 -0.02829 -0.02457
+ 47 Mg 0.01020 -0.03370 0.01178
+ 48 O -0.00504 0.00457 -0.00709
+ 49 O 0.07410 -0.01257 -0.01618
+ 50 O -0.03135 0.00477 0.01841
+ 51 O 0.06868 -0.01920 0.01420
+ 52 O 0.04626 -0.11447 -0.02232
+ 53 O -0.06961 0.07230 -0.02068
+ 54 O -0.10258 0.05117 -0.01313
+ 55 O 0.00306 -0.08656 -0.03160
+ 56 O 0.05638 -0.05662 -0.05191
+ 57 O -0.11074 0.02613 -0.03336
+ 58 O -0.08898 0.07551 -0.04222
+ 59 O 0.00525 0.03281 -0.02825
+ 60 O 0.05878 -0.03740 0.09279
+ 61 O -0.05512 0.01554 -0.06684
+ 62 O 0.02990 -0.05566 0.00389
+ 63 O -0.00362 0.08258 -0.05744
+ 64 O 0.03307 0.05004 0.06848
+ 65 O 0.01951 -0.05450 0.06800
+ 66 O 0.09846 -0.07729 -0.04515
+ 67 O -0.05957 -0.07916 0.00943
+ 68 O -0.01730 -0.07102 -0.06288
+ 69 O -0.01468 0.09192 -0.08477
+ 70 O -0.06133 0.04751 -0.10303
+ 71 O -0.04470 0.07428 0.02713
+ 72 O 0.06656 -0.01633 -0.05861
+ 73 O -0.03458 0.01796 -0.07624
+ 74 O -0.03024 0.00775 -0.05078
+ 75 O 0.02055 0.01973 -0.03039
+ 76 O 0.02756 0.07320 -0.08252
+ 77 O 0.05624 -0.04787 0.04676
+ 78 O 0.02661 0.01409 -0.01218
+ 79 O 0.02823 0.04944 -0.11254
+ 80 O -0.04622 0.04095 0.05390
+ 81 O -0.01166 0.06181 0.04672
+ 82 O -0.02735 0.02873 -0.00869
+ 83 O 0.02341 0.08728 -0.01022
+ 84 O -0.01754 -0.12407 0.01154
+ 85 O 0.00092 -0.06170 0.02136
+ 86 O 0.14911 -0.02638 0.07394
+ 87 O -0.04909 -0.03213 0.05099
+ 88 O -0.04206 0.01165 0.00413
+ 89 O 0.05307 0.05697 0.00024
+ 90 O -0.06127 -0.10486 0.04443
+ 91 O -0.01224 -0.03222 0.06156
+ 92 O 0.02755 0.06798 0.02675
+ 93 O -0.00793 -0.05394 0.16034
+ 94 O -0.08148 -0.04190 0.02358
+ 95 O 0.06513 0.09536 0.14726
+ 96 O 0.04053 -0.13987 0.03732
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MO O O OMO O
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg Mg MO Mgg MO Mg
+ MOMg MO O
+ O MgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.294754 0.181933 7.823692 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.589760 -2.128867 7.130510 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.161032 5.251875 7.822847 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437543 2.918876 7.065370 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.894142 0.117891 7.835402 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.696201 0.577601 6.398514 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.582990 -2.239302 7.106301 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.021222 -1.832702 5.706306 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.633006 -1.278439 4.287258 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.030098 5.210876 7.891699 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.663527 5.672519 6.413568 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.773706 2.869544 7.207013 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.812827 3.267801 5.697007 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.815669 3.813685 4.283996 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.432287 0.546478 6.434400 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.896724 0.837321 4.996426 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.708037 1.386473 3.566364 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.162581 -1.729149 5.700556 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.618453 -1.387282 4.247182 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.010104 -0.805528 2.852516 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.618369 5.648618 6.463631 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.019153 6.081941 4.943196 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.680654 6.627578 3.548475 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.226202 3.325014 5.722632 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.713008 3.694194 4.302145 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.897096 4.254429 2.790159 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.977156 1.048899 4.999319 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420437 1.441931 3.573865 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.874468 1.821984 2.139421 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.158744 -0.819296 2.852661 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.611958 -0.392318 1.391167 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.002713 0.049554 -0.021422 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.126013 6.097415 4.981622 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.625403 6.566344 3.493354 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.013814 7.083412 2.061316 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.247774 4.216732 2.822567 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.749794 4.700320 1.387738 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.813676 5.090351 0.046435 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.002151 1.922200 2.139936 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.460686 2.365857 0.695827 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.697793 -0.392856 1.423042 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156278 0.013089 0.011447 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.147273 6.993287 2.131182 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.590818 7.411608 0.688238 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.885543 4.647637 1.488494 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.358646 5.090018 -0.042849 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.604274 2.309766 0.726350 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.725598 7.460378 0.715592 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.024137 4.301316 4.391912 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.289036 -0.144193 4.661821 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.288070 7.742666 3.902703 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.407086 4.915864 4.615314 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.100373 2.635401 3.924772 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.917848 -0.300260 4.710099 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.837809 0.330400 3.224490 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.904023 7.748133 3.862342 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.813153 8.234278 2.483255 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.297910 8.603107 1.086315 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.152315 5.176235 4.648903 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.859643 5.381911 3.186942 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.061461 2.080541 3.862830 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.731484 3.003005 2.511397 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.181798 3.501634 1.051359 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.855153 0.167620 3.178287 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.910117 0.705699 1.688570 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.869063 1.181745 0.342840 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.810673 8.274163 2.410614 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.861753 8.680654 1.027997 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.736159 6.482305 8.248247 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.032487 5.714147 2.890072 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.733340 5.893480 1.788113 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.076112 6.197358 0.480028 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.571977 3.022517 2.472443 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.031739 3.445042 1.068250 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.627763 1.272465 8.262963 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.323046 0.792973 1.771466 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.741144 1.211467 0.343154 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.284006 -0.998968 7.463361 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.449560 6.434780 8.175451 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.300900 6.861523 6.779366 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.797597 7.221235 5.331403 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.523220 5.823392 1.657975 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.918287 6.290919 0.221683 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.520144 4.023499 7.585857 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.546301 1.342706 8.147004 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.122692 1.749433 6.777236 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.554968 2.083314 5.390422 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.827921 -1.008109 7.487248 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.473710 -0.524193 6.075245 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.891736 6.766634 6.816547 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.587901 7.362152 5.391943 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.709409 4.050991 7.441975 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.446912 4.477184 6.056469 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.075745 1.665183 6.758852 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.588552 2.151935 5.321217 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.743434 -0.724554 6.047626 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.076950 4.499000 6.443475 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:12:13 100.868173 -3.65 -0.0000
+iter: 2 18:12:18 100.867952 -4.67 -3.68 -0.0000
+iter: 3 18:12:24 100.868080c -5.71 -3.69 -0.0000
+iter: 4 18:12:29 100.868661c -5.49 -3.72 -0.0000
+iter: 5 18:12:34 100.868675c -5.94 -4.10c -0.0000
+iter: 6 18:12:39 100.868524c -6.50 -4.28c -0.0000
+iter: 7 18:12:44 100.868608c -7.30 -4.60c -0.0000
+iter: 8 18:12:49 100.868604c -7.13 -4.61c -0.0000
+iter: 9 18:12:54 100.868576c -7.60c -5.11c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-8.378975, -5.459800, 3.210333) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1196.990429
+Potential: +1840.717287
+External: +0.000000
+XC: -552.552636
+Entropy (-ST): -0.016922
+Local: +9.702814
+SIC: +0.000000
+--------------------------
+Free energy: +100.860114
+Extrapolated: +100.868576
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.06914 1.00000 -67.06914 1.00000
+ 1 -67.01296 1.00000 -67.01296 1.00000
+ 2 -67.00966 1.00000 -67.00966 1.00000
+ 3 -66.99768 1.00000 -66.99768 1.00000
+ 4 -66.99650 1.00000 -66.99650 1.00000
+ 5 -66.98180 1.00000 -66.98180 1.00000
+ 6 -66.97932 1.00000 -66.97932 1.00000
+ 7 -66.97743 1.00000 -66.97743 1.00000
+ 8 -66.97381 1.00000 -66.97381 1.00000
+ 9 -66.97340 1.00000 -66.97340 1.00000
+ 10 -66.97220 1.00000 -66.97220 1.00000
+ 11 -66.94395 1.00000 -66.94395 1.00000
+ 12 -66.93977 1.00000 -66.93977 1.00000
+ 13 -66.92654 1.00000 -66.92654 1.00000
+ 14 -66.92600 1.00000 -66.92600 1.00000
+ 15 -66.90647 1.00000 -66.90647 1.00000
+ 16 -66.90100 1.00000 -66.90100 1.00000
+ 17 -66.86714 1.00000 -66.86714 1.00000
+ 18 -66.86384 1.00000 -66.86384 1.00000
+ 19 -66.86305 1.00000 -66.86305 1.00000
+ 20 -66.86202 1.00000 -66.86202 1.00000
+ 21 -66.85572 1.00000 -66.85572 1.00000
+ 22 -66.85392 1.00000 -66.85392 1.00000
+ 23 -66.85333 1.00000 -66.85333 1.00000
+ 24 -66.83212 1.00000 -66.83212 1.00000
+ 25 -66.83025 1.00000 -66.83025 1.00000
+ 26 -66.76267 1.00000 -66.76267 1.00000
+ 27 -66.76155 1.00000 -66.76155 1.00000
+ 28 -66.74732 1.00000 -66.74732 1.00000
+ 29 -66.74209 1.00000 -66.74209 1.00000
+ 30 -66.73397 1.00000 -66.73397 1.00000
+ 31 -66.72603 1.00000 -66.72603 1.00000
+ 32 -66.66238 1.00000 -66.66238 1.00000
+ 33 -66.65853 1.00000 -66.65853 1.00000
+ 34 -66.63267 1.00000 -66.63267 1.00000
+ 35 -66.63174 1.00000 -66.63174 1.00000
+ 36 -66.59396 1.00000 -66.59396 1.00000
+ 37 -66.59164 1.00000 -66.59164 1.00000
+ 38 -66.58661 1.00000 -66.58661 1.00000
+ 39 -66.57007 1.00000 -66.57007 1.00000
+ 40 -66.56230 1.00000 -66.56230 1.00000
+ 41 -66.54387 1.00000 -66.54387 1.00000
+ 42 -66.53852 1.00000 -66.53852 1.00000
+ 43 -66.45460 1.00000 -66.45460 1.00000
+ 44 -66.45442 1.00000 -66.45442 1.00000
+ 45 -66.37351 1.00000 -66.37351 1.00000
+ 46 -66.32930 1.00000 -66.32930 1.00000
+ 47 -66.32454 1.00000 -66.32454 1.00000
+ 48 -33.82627 1.00000 -33.82627 1.00000
+ 49 -33.79783 1.00000 -33.79783 1.00000
+ 50 -33.79274 1.00000 -33.79274 1.00000
+ 51 -33.77082 1.00000 -33.77082 1.00000
+ 52 -33.76438 1.00000 -33.76438 1.00000
+ 53 -33.76285 1.00000 -33.76285 1.00000
+ 54 -33.76175 1.00000 -33.76175 1.00000
+ 55 -33.75817 1.00000 -33.75817 1.00000
+ 56 -33.75169 1.00000 -33.75169 1.00000
+ 57 -33.74764 1.00000 -33.74764 1.00000
+ 58 -33.74684 1.00000 -33.74684 1.00000
+ 59 -33.74136 1.00000 -33.74136 1.00000
+ 60 -33.74068 1.00000 -33.74068 1.00000
+ 61 -33.73384 1.00000 -33.73384 1.00000
+ 62 -33.73112 1.00000 -33.73112 1.00000
+ 63 -33.72961 1.00000 -33.72961 1.00000
+ 64 -33.72809 1.00000 -33.72809 1.00000
+ 65 -33.72543 1.00000 -33.72543 1.00000
+ 66 -33.72320 1.00000 -33.72320 1.00000
+ 67 -33.71939 1.00000 -33.71939 1.00000
+ 68 -33.71790 1.00000 -33.71790 1.00000
+ 69 -33.71530 1.00000 -33.71530 1.00000
+ 70 -33.71212 1.00000 -33.71212 1.00000
+ 71 -33.70938 1.00000 -33.70938 1.00000
+ 72 -33.70905 1.00000 -33.70905 1.00000
+ 73 -33.70818 1.00000 -33.70818 1.00000
+ 74 -33.70517 1.00000 -33.70517 1.00000
+ 75 -33.70264 1.00000 -33.70264 1.00000
+ 76 -33.69968 1.00000 -33.69968 1.00000
+ 77 -33.69734 1.00000 -33.69734 1.00000
+ 78 -33.69423 1.00000 -33.69423 1.00000
+ 79 -33.69290 1.00000 -33.69290 1.00000
+ 80 -33.69056 1.00000 -33.69056 1.00000
+ 81 -33.69010 1.00000 -33.69010 1.00000
+ 82 -33.68495 1.00000 -33.68495 1.00000
+ 83 -33.68247 1.00000 -33.68247 1.00000
+ 84 -33.67936 1.00000 -33.67936 1.00000
+ 85 -33.67664 1.00000 -33.67664 1.00000
+ 86 -33.67547 1.00000 -33.67547 1.00000
+ 87 -33.67324 1.00000 -33.67324 1.00000
+ 88 -33.66886 1.00000 -33.66886 1.00000
+ 89 -33.66472 1.00000 -33.66472 1.00000
+ 90 -33.65743 1.00000 -33.65743 1.00000
+ 91 -33.65197 1.00000 -33.65197 1.00000
+ 92 -33.65121 1.00000 -33.65121 1.00000
+ 93 -33.64685 1.00000 -33.64685 1.00000
+ 94 -33.64446 1.00000 -33.64446 1.00000
+ 95 -33.64146 1.00000 -33.64146 1.00000
+ 96 -33.63208 1.00000 -33.63208 1.00000
+ 97 -33.62084 1.00000 -33.62084 1.00000
+ 98 -33.61947 1.00000 -33.61947 1.00000
+ 99 -33.61625 1.00000 -33.61625 1.00000
+ 100 -33.61528 1.00000 -33.61528 1.00000
+ 101 -33.61474 1.00000 -33.61474 1.00000
+ 102 -33.61403 1.00000 -33.61403 1.00000
+ 103 -33.60991 1.00000 -33.60991 1.00000
+ 104 -33.60948 1.00000 -33.60948 1.00000
+ 105 -33.60374 1.00000 -33.60374 1.00000
+ 106 -33.60244 1.00000 -33.60244 1.00000
+ 107 -33.60161 1.00000 -33.60161 1.00000
+ 108 -33.59843 1.00000 -33.59843 1.00000
+ 109 -33.59691 1.00000 -33.59691 1.00000
+ 110 -33.59495 1.00000 -33.59495 1.00000
+ 111 -33.59358 1.00000 -33.59358 1.00000
+ 112 -33.59123 1.00000 -33.59123 1.00000
+ 113 -33.59075 1.00000 -33.59075 1.00000
+ 114 -33.58807 1.00000 -33.58807 1.00000
+ 115 -33.58417 1.00000 -33.58417 1.00000
+ 116 -33.58323 1.00000 -33.58323 1.00000
+ 117 -33.58163 1.00000 -33.58163 1.00000
+ 118 -33.58014 1.00000 -33.58014 1.00000
+ 119 -33.57711 1.00000 -33.57711 1.00000
+ 120 -33.57092 1.00000 -33.57092 1.00000
+ 121 -33.56919 1.00000 -33.56919 1.00000
+ 122 -33.55710 1.00000 -33.55710 1.00000
+ 123 -33.55466 1.00000 -33.55466 1.00000
+ 124 -33.54900 1.00000 -33.54900 1.00000
+ 125 -33.54617 1.00000 -33.54617 1.00000
+ 126 -33.51389 1.00000 -33.51389 1.00000
+ 127 -33.51123 1.00000 -33.51123 1.00000
+ 128 -33.50305 1.00000 -33.50305 1.00000
+ 129 -33.50051 1.00000 -33.50051 1.00000
+ 130 -33.49872 1.00000 -33.49872 1.00000
+ 131 -33.49683 1.00000 -33.49683 1.00000
+ 132 -33.49078 1.00000 -33.49078 1.00000
+ 133 -33.48975 1.00000 -33.48975 1.00000
+ 134 -33.48542 1.00000 -33.48542 1.00000
+ 135 -33.48166 1.00000 -33.48166 1.00000
+ 136 -33.47777 1.00000 -33.47777 1.00000
+ 137 -33.47353 1.00000 -33.47353 1.00000
+ 138 -33.46819 1.00000 -33.46819 1.00000
+ 139 -33.46121 1.00000 -33.46121 1.00000
+ 140 -33.45679 1.00000 -33.45679 1.00000
+ 141 -33.45159 1.00000 -33.45159 1.00000
+ 142 -33.44690 1.00000 -33.44690 1.00000
+ 143 -33.43968 1.00000 -33.43968 1.00000
+ 144 -33.42288 1.00000 -33.42288 1.00000
+ 145 -33.41859 1.00000 -33.41859 1.00000
+ 146 -33.40581 1.00000 -33.40581 1.00000
+ 147 -33.40311 1.00000 -33.40311 1.00000
+ 148 -33.38733 1.00000 -33.38733 1.00000
+ 149 -33.38546 1.00000 -33.38546 1.00000
+ 150 -33.38489 1.00000 -33.38489 1.00000
+ 151 -33.37651 1.00000 -33.37651 1.00000
+ 152 -33.36447 1.00000 -33.36447 1.00000
+ 153 -33.36014 1.00000 -33.36014 1.00000
+ 154 -33.35368 1.00000 -33.35368 1.00000
+ 155 -33.34633 1.00000 -33.34633 1.00000
+ 156 -33.34623 1.00000 -33.34623 1.00000
+ 157 -33.34243 1.00000 -33.34243 1.00000
+ 158 -33.33770 1.00000 -33.33770 1.00000
+ 159 -33.33755 1.00000 -33.33755 1.00000
+ 160 -33.33564 1.00000 -33.33564 1.00000
+ 161 -33.32959 1.00000 -33.32959 1.00000
+ 162 -33.32445 1.00000 -33.32445 1.00000
+ 163 -33.31337 1.00000 -33.31337 1.00000
+ 164 -33.31210 1.00000 -33.31210 1.00000
+ 165 -33.30864 1.00000 -33.30864 1.00000
+ 166 -33.30623 1.00000 -33.30623 1.00000
+ 167 -33.30254 1.00000 -33.30254 1.00000
+ 168 -33.30086 1.00000 -33.30086 1.00000
+ 169 -33.28651 1.00000 -33.28651 1.00000
+ 170 -33.28132 1.00000 -33.28132 1.00000
+ 171 -33.27887 1.00000 -33.27887 1.00000
+ 172 -33.27660 1.00000 -33.27660 1.00000
+ 173 -33.26408 1.00000 -33.26408 1.00000
+ 174 -33.25612 1.00000 -33.25612 1.00000
+ 175 -33.23559 1.00000 -33.23559 1.00000
+ 176 -33.22905 1.00000 -33.22905 1.00000
+ 177 -33.20821 1.00000 -33.20821 1.00000
+ 178 -33.20764 1.00000 -33.20764 1.00000
+ 179 -33.20627 1.00000 -33.20627 1.00000
+ 180 -33.19723 1.00000 -33.19723 1.00000
+ 181 -33.15372 1.00000 -33.15372 1.00000
+ 182 -33.14433 1.00000 -33.14433 1.00000
+ 183 -33.12665 1.00000 -33.12665 1.00000
+ 184 -33.12439 1.00000 -33.12439 1.00000
+ 185 -33.09294 1.00000 -33.09294 1.00000
+ 186 -33.08351 1.00000 -33.08351 1.00000
+ 187 -33.07625 1.00000 -33.07625 1.00000
+ 188 -33.07090 1.00000 -33.07090 1.00000
+ 189 -33.05679 1.00000 -33.05679 1.00000
+ 190 -33.01395 1.00000 -33.01395 1.00000
+ 191 -32.99031 1.00000 -32.99031 1.00000
+ 192 -14.47272 1.00000 -14.47272 1.00000
+ 193 -14.01291 1.00000 -14.01291 1.00000
+ 194 -13.98330 1.00000 -13.98330 1.00000
+ 195 -13.94489 1.00000 -13.94489 1.00000
+ 196 -13.93042 1.00000 -13.93042 1.00000
+ 197 -13.92482 1.00000 -13.92482 1.00000
+ 198 -13.89488 1.00000 -13.89488 1.00000
+ 199 -13.85479 1.00000 -13.85479 1.00000
+ 200 -13.78507 1.00000 -13.78507 1.00000
+ 201 -13.76964 1.00000 -13.76964 1.00000
+ 202 -13.74957 1.00000 -13.74957 1.00000
+ 203 -13.67238 1.00000 -13.67238 1.00000
+ 204 -13.65100 1.00000 -13.65100 1.00000
+ 205 -13.61360 1.00000 -13.61360 1.00000
+ 206 -13.59374 1.00000 -13.59374 1.00000
+ 207 -13.54450 1.00000 -13.54450 1.00000
+ 208 -13.51672 1.00000 -13.51672 1.00000
+ 209 -13.49467 1.00000 -13.49467 1.00000
+ 210 -13.48886 1.00000 -13.48886 1.00000
+ 211 -13.45246 1.00000 -13.45246 1.00000
+ 212 -13.45144 1.00000 -13.45144 1.00000
+ 213 -13.43506 1.00000 -13.43506 1.00000
+ 214 -13.42209 1.00000 -13.42209 1.00000
+ 215 -13.41127 1.00000 -13.41127 1.00000
+ 216 -13.39842 1.00000 -13.39842 1.00000
+ 217 -13.38994 1.00000 -13.38994 1.00000
+ 218 -13.37676 1.00000 -13.37676 1.00000
+ 219 -13.37040 1.00000 -13.37040 1.00000
+ 220 -13.36346 1.00000 -13.36346 1.00000
+ 221 -13.35202 1.00000 -13.35202 1.00000
+ 222 -13.32938 1.00000 -13.32938 1.00000
+ 223 -13.30529 1.00000 -13.30529 1.00000
+ 224 -13.29722 1.00000 -13.29722 1.00000
+ 225 -13.28939 1.00000 -13.28939 1.00000
+ 226 -13.27008 1.00000 -13.27008 1.00000
+ 227 -13.24104 1.00000 -13.24104 1.00000
+ 228 -13.21719 1.00000 -13.21719 1.00000
+ 229 -13.20804 1.00000 -13.20804 1.00000
+ 230 -13.19881 1.00000 -13.19881 1.00000
+ 231 -13.18542 1.00000 -13.18542 1.00000
+ 232 -13.14135 1.00000 -13.14135 1.00000
+ 233 -13.13254 1.00000 -13.13254 1.00000
+ 234 -13.11824 1.00000 -13.11824 1.00000
+ 235 -13.10379 1.00000 -13.10379 1.00000
+ 236 -12.53927 1.00000 -12.53927 1.00000
+ 237 -12.17565 1.00000 -12.17565 1.00000
+ 238 -12.12351 1.00000 -12.12351 1.00000
+ 239 -12.09095 1.00000 -12.09095 1.00000
+ 240 -11.05841 1.00000 -11.05841 1.00000
+ 241 0.36486 1.00000 0.36486 1.00000
+ 242 0.36717 1.00000 0.36717 1.00000
+ 243 0.37098 1.00000 0.37098 1.00000
+ 244 0.37911 1.00000 0.37911 1.00000
+ 245 0.83403 1.00000 0.83403 1.00000
+ 246 0.84864 1.00000 0.84864 1.00000
+ 247 0.91188 1.00000 0.91188 1.00000
+ 248 1.18905 1.00000 1.18905 1.00000
+ 249 1.26054 1.00000 1.26054 1.00000
+ 250 1.26668 1.00000 1.26668 1.00000
+ 251 1.32671 1.00000 1.32671 1.00000
+ 252 1.36503 1.00000 1.36503 1.00000
+ 253 1.38753 1.00000 1.38753 1.00000
+ 254 1.41898 1.00000 1.41898 1.00000
+ 255 1.43303 1.00000 1.43303 1.00000
+ 256 1.45642 1.00000 1.45642 1.00000
+ 257 1.46688 1.00000 1.46688 1.00000
+ 258 1.48652 1.00000 1.48652 1.00000
+ 259 1.49236 1.00000 1.49236 1.00000
+ 260 1.50669 1.00000 1.50669 1.00000
+ 261 1.52775 1.00000 1.52775 1.00000
+ 262 1.55053 1.00000 1.55053 1.00000
+ 263 1.56334 1.00000 1.56334 1.00000
+ 264 1.59911 1.00000 1.59911 1.00000
+ 265 1.62689 1.00000 1.62689 1.00000
+ 266 1.65461 1.00000 1.65461 1.00000
+ 267 1.68383 1.00000 1.68383 1.00000
+ 268 1.74227 1.00000 1.74227 1.00000
+ 269 1.78711 1.00000 1.78711 1.00000
+ 270 1.81949 1.00000 1.81949 1.00000
+ 271 1.83114 1.00000 1.83114 1.00000
+ 272 1.83383 1.00000 1.83383 1.00000
+ 273 1.90186 1.00000 1.90186 1.00000
+ 274 1.96042 1.00000 1.96042 1.00000
+ 275 2.06298 1.00000 2.06298 1.00000
+ 276 2.08564 1.00000 2.08564 1.00000
+ 277 2.11074 1.00000 2.11074 1.00000
+ 278 2.17570 1.00000 2.17570 1.00000
+ 279 2.18258 1.00000 2.18258 1.00000
+ 280 2.23540 1.00000 2.23540 1.00000
+ 281 2.34158 1.00000 2.34158 1.00000
+ 282 2.39753 1.00000 2.39753 1.00000
+ 283 2.40027 1.00000 2.40027 1.00000
+ 284 2.44584 1.00000 2.44584 1.00000
+ 285 2.46061 1.00000 2.46061 1.00000
+ 286 2.48388 1.00000 2.48388 1.00000
+ 287 2.57138 1.00000 2.57138 1.00000
+ 288 2.60190 1.00000 2.60190 1.00000
+ 289 2.62136 1.00000 2.62136 1.00000
+ 290 2.64953 1.00000 2.64953 1.00000
+ 291 2.66227 1.00000 2.66227 1.00000
+ 292 2.69107 1.00000 2.69107 1.00000
+ 293 2.71641 1.00000 2.71641 1.00000
+ 294 2.82669 1.00000 2.82669 1.00000
+ 295 2.82854 1.00000 2.82854 1.00000
+ 296 2.88893 1.00000 2.88893 1.00000
+ 297 2.90475 1.00000 2.90475 1.00000
+ 298 3.01359 1.00000 3.01359 1.00000
+ 299 3.09643 1.00000 3.09643 1.00000
+ 300 3.10511 1.00000 3.10511 1.00000
+ 301 3.19974 1.00000 3.19974 1.00000
+ 302 3.22558 1.00000 3.22558 1.00000
+ 303 3.23863 1.00000 3.23863 1.00000
+ 304 3.33855 1.00000 3.33855 1.00000
+ 305 3.43605 1.00000 3.43605 1.00000
+ 306 3.48645 1.00000 3.48645 1.00000
+ 307 3.51744 1.00000 3.51744 1.00000
+ 308 3.55093 1.00000 3.55093 1.00000
+ 309 3.62960 1.00000 3.62960 1.00000
+ 310 3.66187 1.00000 3.66187 1.00000
+ 311 3.97154 1.00000 3.97154 1.00000
+ 312 3.98481 1.00000 3.98481 1.00000
+ 313 3.99983 1.00000 3.99983 1.00000
+ 314 4.00509 1.00000 4.00509 1.00000
+ 315 4.01330 1.00000 4.01330 1.00000
+ 316 4.02941 1.00000 4.02941 1.00000
+ 317 4.03486 1.00000 4.03486 1.00000
+ 318 4.06037 1.00000 4.06037 1.00000
+ 319 4.09333 1.00000 4.09333 1.00000
+ 320 4.09645 1.00000 4.09645 1.00000
+ 321 4.13745 1.00000 4.13745 1.00000
+ 322 4.14973 1.00000 4.14973 1.00000
+ 323 4.16463 1.00000 4.16463 1.00000
+ 324 4.19774 1.00000 4.19774 1.00000
+ 325 4.21062 1.00000 4.21062 1.00000
+ 326 4.21522 1.00000 4.21522 1.00000
+ 327 4.23058 1.00000 4.23058 1.00000
+ 328 4.24047 1.00000 4.24047 1.00000
+ 329 4.26677 1.00000 4.26677 1.00000
+ 330 4.27478 1.00000 4.27478 1.00000
+ 331 4.27609 1.00000 4.27609 1.00000
+ 332 4.28968 1.00000 4.28968 1.00000
+ 333 4.30445 1.00000 4.30445 1.00000
+ 334 4.31835 1.00000 4.31835 1.00000
+ 335 4.34869 1.00000 4.34869 1.00000
+ 336 4.36238 1.00000 4.36238 1.00000
+ 337 4.39244 1.00000 4.39244 1.00000
+ 338 4.40137 1.00000 4.40137 1.00000
+ 339 4.44365 1.00000 4.44365 1.00000
+ 340 4.46939 1.00000 4.46939 1.00000
+ 341 4.47588 1.00000 4.47588 1.00000
+ 342 4.51690 1.00000 4.51690 1.00000
+ 343 4.52168 1.00000 4.52168 1.00000
+ 344 4.52540 1.00000 4.52540 1.00000
+ 345 4.54438 1.00000 4.54438 1.00000
+ 346 4.54992 1.00000 4.54992 1.00000
+ 347 4.56214 1.00000 4.56214 1.00000
+ 348 4.58370 1.00000 4.58370 1.00000
+ 349 4.58646 1.00000 4.58646 1.00000
+ 350 4.61157 1.00000 4.61157 1.00000
+ 351 4.64530 1.00000 4.64530 1.00000
+ 352 4.65892 1.00000 4.65892 1.00000
+ 353 4.67095 1.00000 4.67095 1.00000
+ 354 4.70398 1.00000 4.70398 1.00000
+ 355 4.71421 1.00000 4.71421 1.00000
+ 356 4.75281 1.00000 4.75281 1.00000
+ 357 4.76147 1.00000 4.76147 1.00000
+ 358 4.77007 1.00000 4.77007 1.00000
+ 359 4.80417 1.00000 4.80417 1.00000
+ 360 4.80688 1.00000 4.80688 1.00000
+ 361 4.83592 1.00000 4.83592 1.00000
+ 362 4.83662 1.00000 4.83662 1.00000
+ 363 4.84907 1.00000 4.84907 1.00000
+ 364 4.85478 1.00000 4.85478 1.00000
+ 365 4.91134 1.00000 4.91134 1.00000
+ 366 4.95750 1.00000 4.95750 1.00000
+ 367 4.98133 1.00000 4.98133 1.00000
+ 368 5.03669 1.00000 5.03669 1.00000
+ 369 5.04860 1.00000 5.04860 1.00000
+ 370 5.05810 1.00000 5.05810 1.00000
+ 371 5.08776 1.00000 5.08776 1.00000
+ 372 5.13283 1.00000 5.13283 1.00000
+ 373 5.19176 1.00000 5.19176 1.00000
+ 374 5.22643 1.00000 5.22643 1.00000
+ 375 5.27786 1.00000 5.27786 1.00000
+ 376 5.34595 1.00000 5.34595 1.00000
+ 377 5.42305 1.00000 5.42305 1.00000
+ 378 5.46005 1.00000 5.46005 1.00000
+ 379 5.54725 1.00000 5.54725 1.00000
+ 380 5.58839 1.00000 5.58839 1.00000
+ 381 5.67060 1.00000 5.67060 1.00000
+ 382 5.70031 1.00000 5.70031 1.00000
+ 383 5.72726 1.00000 5.72726 1.00000
+ 384 5.75958 1.00000 5.75958 1.00000
+ 385 7.51606 0.99981 7.51606 0.99981
+ 386 7.68980 0.99893 7.68980 0.99893
+ 387 7.85399 0.99451 7.85399 0.99451
+ 388 8.87329 0.00674 8.87329 0.00674
+ 389 11.71134 0.00000 11.71134 0.00000
+ 390 11.93792 0.00000 11.93792 0.00000
+ 391 12.44540 0.00000 12.44540 0.00000
+ 392 12.50382 0.00000 12.50382 0.00000
+ 393 12.51700 0.00000 12.51700 0.00000
+ 394 12.57010 0.00000 12.57010 0.00000
+ 395 12.58183 0.00000 12.58183 0.00000
+ 396 12.61333 0.00000 12.61333 0.00000
+ 397 12.61384 0.00000 12.61384 0.00000
+ 398 12.77576 0.00000 12.77576 0.00000
+ 399 12.78822 0.00000 12.78822 0.00000
+ 400 13.01469 0.00000 13.01469 0.00000
+ 401 13.17482 0.00000 13.17482 0.00000
+ 402 13.24156 0.00000 13.24156 0.00000
+ 403 13.26077 0.00000 13.26077 0.00000
+ 404 13.43522 0.00000 13.43522 0.00000
+ 405 13.94921 0.00000 13.94921 0.00000
+ 406 14.05086 0.00000 14.05086 0.00000
+ 407 14.05336 0.00000 14.05336 0.00000
+ 408 14.12449 0.00000 14.12449 0.00000
+ 409 14.19341 0.00000 14.19341 0.00000
+ 410 14.21568 0.00000 14.21568 0.00000
+ 411 14.40327 0.00000 14.40327 0.00000
+ 412 14.47343 0.00000 14.47343 0.00000
+ 413 14.50771 0.00000 14.50771 0.00000
+ 414 14.56968 0.00000 14.56968 0.00000
+ 415 14.63129 0.00000 14.63129 0.00000
+ 416 14.66070 0.00000 14.66070 0.00000
+ 417 14.83463 0.00000 14.83463 0.00000
+ 418 14.91010 0.00000 14.91010 0.00000
+ 419 14.92710 0.00000 14.92710 0.00000
+ 420 15.02470 0.00000 15.02470 0.00000
+ 421 15.03902 0.00000 15.03902 0.00000
+ 422 15.13245 0.00000 15.13245 0.00000
+ 423 15.13509 0.00000 15.13509 0.00000
+ 424 15.22734 0.00000 15.22734 0.00000
+ 425 15.26819 0.00000 15.26819 0.00000
+ 426 15.27936 0.00000 15.27936 0.00000
+ 427 15.41526 0.00000 15.41526 0.00000
+ 428 15.44873 0.00000 15.44873 0.00000
+ 429 15.50191 0.00000 15.50191 0.00000
+ 430 15.59231 0.00000 15.59231 0.00000
+ 431 15.63972 0.00000 15.63972 0.00000
+ 432 15.66313 0.00000 15.66313 0.00000
+ 433 15.68490 0.00000 15.68490 0.00000
+ 434 15.74549 0.00000 15.74549 0.00000
+ 435 15.85271 0.00000 15.85271 0.00000
+ 436 15.91913 0.00000 15.91913 0.00000
+ 437 15.92962 0.00000 15.92962 0.00000
+ 438 16.00848 0.00000 16.00848 0.00000
+ 439 16.21558 0.00000 16.21558 0.00000
+ 440 16.31786 0.00000 16.31786 0.00000
+ 441 16.36626 0.00000 16.36626 0.00000
+ 442 16.37220 0.00000 16.37220 0.00000
+ 443 16.48666 0.00000 16.48666 0.00000
+ 444 16.49286 0.00000 16.49286 0.00000
+ 445 16.54422 0.00000 16.54422 0.00000
+ 446 16.65634 0.00000 16.65634 0.00000
+ 447 16.69012 0.00000 16.69012 0.00000
+ 448 16.77334 0.00000 16.77334 0.00000
+ 449 16.79596 0.00000 16.79596 0.00000
+ 450 16.83566 0.00000 16.83566 0.00000
+ 451 16.86751 0.00000 16.86751 0.00000
+ 452 16.91509 0.00000 16.91509 0.00000
+ 453 16.97375 0.00000 16.97375 0.00000
+ 454 17.01215 0.00000 17.01215 0.00000
+ 455 17.01936 0.00000 17.01936 0.00000
+ 456 17.07110 0.00000 17.07110 0.00000
+ 457 17.07260 0.00000 17.07260 0.00000
+ 458 17.14299 0.00000 17.14299 0.00000
+ 459 17.16171 0.00000 17.16171 0.00000
+ 460 17.19937 0.00000 17.19937 0.00000
+ 461 17.22409 0.00000 17.22409 0.00000
+ 462 17.32709 0.00000 17.32709 0.00000
+ 463 17.34753 0.00000 17.34753 0.00000
+ 464 17.36142 0.00000 17.36142 0.00000
+ 465 17.39031 0.00000 17.39031 0.00000
+ 466 17.41655 0.00000 17.41655 0.00000
+ 467 17.49274 0.00000 17.49274 0.00000
+ 468 17.56631 0.00000 17.56631 0.00000
+ 469 17.65653 0.00000 17.65653 0.00000
+
+Fermi level: 8.37400
+
+Gap: 1.019 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00039 -0.02956 0.08041
+ 1 Mg -0.00147 0.05752 -0.04858
+ 2 Mg 0.03076 0.02912 -0.00918
+ 3 Mg -0.02746 0.03514 -0.01080
+ 4 Mg 0.01323 -0.01024 -0.01402
+ 5 Mg -0.04223 -0.09108 0.03231
+ 6 Mg 0.05432 0.00404 0.10386
+ 7 Mg -0.11228 -0.00373 0.01154
+ 8 Mg -0.02356 0.01358 0.05358
+ 9 Mg -0.05398 0.02350 -0.08015
+ 10 Mg 0.00300 0.01495 0.02353
+ 11 Mg 0.02239 0.00582 0.04915
+ 12 Mg 0.09958 0.04875 -0.03437
+ 13 Mg 0.01196 -0.02975 -0.00959
+ 14 Mg -0.01675 -0.01599 0.00229
+ 15 Mg 0.03239 0.00876 0.06321
+ 16 Mg -0.03527 0.09228 0.01169
+ 17 Mg -0.02150 -0.05455 -0.01934
+ 18 Mg 0.06735 0.02514 -0.08758
+ 19 Mg 0.01560 -0.11678 -0.00890
+ 20 Mg -0.04559 0.02620 -0.08743
+ 21 Mg -0.05466 -0.06647 -0.11630
+ 22 Mg -0.04547 0.03305 -0.00710
+ 23 Mg 0.05618 0.01691 0.04284
+ 24 Mg -0.09387 0.01255 0.07395
+ 25 Mg 0.01792 0.17586 0.09015
+ 26 Mg 0.07371 -0.00206 -0.01985
+ 27 Mg 0.06802 -0.07462 -0.02876
+ 28 Mg 0.00324 0.09739 -0.00989
+ 29 Mg -0.05111 0.04725 -0.02212
+ 30 Mg 0.05276 0.02668 0.01175
+ 31 Mg -0.04438 -0.01424 0.01938
+ 32 Mg -0.07721 0.01051 0.00623
+ 33 Mg 0.01020 0.01628 0.01932
+ 34 Mg 0.01056 0.04318 -0.03852
+ 35 Mg -0.00469 0.03909 -0.02411
+ 36 Mg -0.01246 -0.03581 0.00206
+ 37 Mg 0.05260 0.05556 -0.02350
+ 38 Mg 0.06956 -0.01647 0.04202
+ 39 Mg -0.05455 -0.02302 0.05214
+ 40 Mg 0.04879 0.00082 -0.03011
+ 41 Mg 0.00784 -0.05037 -0.03639
+ 42 Mg -0.03149 0.01783 0.02433
+ 43 Mg 0.04587 0.03245 -0.05935
+ 44 Mg -0.05949 0.03487 0.03845
+ 45 Mg -0.00088 0.00888 0.07523
+ 46 Mg -0.00546 -0.04319 -0.01766
+ 47 Mg 0.00638 -0.01477 0.01037
+ 48 O 0.00247 0.02129 0.01117
+ 49 O 0.06890 -0.02787 -0.01265
+ 50 O -0.06287 0.00478 0.01642
+ 51 O 0.03028 0.00197 0.01612
+ 52 O 0.03910 -0.09599 -0.01760
+ 53 O -0.09528 0.01939 0.00190
+ 54 O -0.07552 0.07040 -0.00500
+ 55 O -0.00026 -0.08666 -0.03424
+ 56 O 0.04998 -0.02804 -0.04640
+ 57 O -0.09698 0.02716 -0.04864
+ 58 O 0.01901 0.02728 -0.04262
+ 59 O -0.04153 0.03704 -0.04385
+ 60 O 0.06209 0.05162 0.12740
+ 61 O -0.03205 0.00095 -0.01234
+ 62 O 0.02537 -0.03350 0.01452
+ 63 O 0.04106 0.04199 -0.07405
+ 64 O 0.02406 0.02503 0.04683
+ 65 O 0.01032 -0.05748 0.06627
+ 66 O 0.09646 -0.05838 -0.03604
+ 67 O -0.05912 -0.04864 0.01178
+ 68 O -0.01481 -0.05429 -0.05178
+ 69 O -0.05640 0.01839 -0.00185
+ 70 O -0.04705 0.06067 -0.07123
+ 71 O -0.05296 0.04921 0.07060
+ 72 O 0.00741 -0.01963 -0.05592
+ 73 O 0.00383 0.00530 -0.02946
+ 74 O -0.02133 0.00141 -0.03698
+ 75 O 0.03360 0.03404 -0.04656
+ 76 O 0.01545 0.08554 -0.05325
+ 77 O 0.06019 -0.04929 0.03777
+ 78 O 0.04155 0.02196 -0.03948
+ 79 O 0.00718 0.04425 -0.10935
+ 80 O -0.02960 -0.01578 0.04073
+ 81 O 0.02002 0.05251 0.02685
+ 82 O -0.02121 0.04268 -0.05428
+ 83 O 0.06957 0.07112 0.00292
+ 84 O -0.01433 -0.10432 0.01133
+ 85 O 0.00654 -0.03766 0.02571
+ 86 O 0.07246 -0.03883 0.07738
+ 87 O -0.04028 -0.04513 0.04642
+ 88 O -0.06728 0.01912 0.00881
+ 89 O 0.04802 -0.00173 -0.00175
+ 90 O -0.05770 -0.08469 0.05003
+ 91 O 0.00148 -0.00278 0.03459
+ 92 O -0.00415 0.04827 0.04050
+ 93 O 0.03577 -0.04547 0.09846
+ 94 O -0.04876 -0.02927 -0.02416
+ 95 O 0.05803 0.06973 0.12800
+ 96 O -0.01814 -0.13893 -0.07050
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MO O O OMO O
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg Mg MO Mgg MO Mg
+ MOMg MO O
+ O MgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.295969 0.184417 7.826358 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.591985 -2.126773 7.128879 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.160089 5.255970 7.822752 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437403 2.922748 7.064068 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.896672 0.116086 7.836352 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.695450 0.575088 6.400423 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.584519 -2.244629 7.107706 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.024277 -1.839212 5.705248 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.637179 -1.276557 4.287716 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.033321 5.207214 7.885825 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.663639 5.670843 6.406973 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.776392 2.869882 7.212595 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.801609 3.261046 5.695531 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.817601 3.818082 4.284852 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.432119 0.544164 6.436849 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.899119 0.828624 4.998705 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.703199 1.391281 3.568982 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.159292 -1.729199 5.700056 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.620494 -1.393199 4.243188 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.009141 -0.811024 2.853106 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.612532 5.643501 6.462593 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.024884 6.080048 4.932619 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.684566 6.629676 3.549936 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.224562 3.326379 5.725587 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.707493 3.684322 4.310000 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.899787 4.268774 2.789802 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.977300 1.051543 5.001355 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421655 1.439329 3.575386 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.872738 1.825566 2.145570 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.157880 -0.817006 2.850160 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.613797 -0.389525 1.388311 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.003107 0.049051 -0.019565 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.120392 6.097189 4.980742 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.620208 6.563787 3.489486 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.015992 7.086654 2.059354 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.245358 4.220084 2.822618 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.747965 4.704056 1.390628 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.810966 5.096595 0.048859 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.003956 1.925286 2.141019 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.461306 2.368520 0.697694 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.699246 -0.393109 1.424332 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.157419 0.013790 0.008484 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.145476 6.996793 2.132469 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.592861 7.412766 0.683174 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.884434 4.652998 1.493016 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.361141 5.092009 -0.042117 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.603554 2.311305 0.725932 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.727040 7.461335 0.718927 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.026218 4.299101 4.387743 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.289049 -0.144789 4.661503 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.283804 7.743293 3.901457 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.403475 4.909851 4.615073 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.101774 2.635872 3.925960 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.917479 -0.301234 4.708411 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.834285 0.334801 3.224907 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.905135 7.743550 3.859436 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.812089 8.233313 2.483855 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.297415 8.604989 1.082148 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.156589 5.183856 4.642648 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.857930 5.385662 3.187906 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.069790 2.073504 3.875674 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.731924 3.007998 2.507205 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.185612 3.503084 1.051716 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.853372 0.165905 3.177688 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.907708 0.709741 1.694240 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.872757 1.179473 0.344986 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.814091 8.273434 2.402612 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.860761 8.679908 1.027372 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.737001 6.475920 8.247635 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.027010 5.721825 2.884317 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.735358 5.900942 1.787126 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.076935 6.203693 0.481754 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.576287 3.023494 2.474458 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.026521 3.449158 1.067108 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.628309 1.275482 8.265147 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.322263 0.795529 1.772132 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.741946 1.216508 0.341255 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.284223 -1.001863 7.467378 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.448697 6.436313 8.171401 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.297467 6.862976 6.776800 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.794121 7.218491 5.330945 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.519925 5.828112 1.658043 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.919208 6.295307 0.221359 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.519254 4.029788 7.588660 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.546772 1.342876 8.149239 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.120399 1.749928 6.781088 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.562054 2.078762 5.396929 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.828137 -1.008589 7.487215 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.473511 -0.521359 6.075407 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.889826 6.764759 6.813248 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.595919 7.359550 5.390371 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.706085 4.046158 7.438292 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.446715 4.482546 6.054654 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.078088 1.659851 6.767765 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.589839 2.152045 5.326254 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.746859 -0.731270 6.051589 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.079367 4.484949 6.444080 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:13:02 100.846585 -3.17 -0.0000
+iter: 2 18:13:07 100.845774 -4.19 -3.44 -0.0000
+iter: 3 18:13:13 100.845830c -5.20 -3.44 +0.0000
+iter: 4 18:13:18 100.847138c -5.19 -3.45 +0.0000
+iter: 5 18:13:23 100.847221c -5.34 -3.83 +0.0000
+iter: 6 18:13:28 100.847076c -5.84 -4.03c -0.0000
+iter: 7 18:13:33 100.847167c -6.61 -4.34c -0.0000
+iter: 8 18:13:38 100.847167c -6.95 -4.36c +0.0000
+iter: 9 18:13:44 100.847123c -7.21 -4.81c +0.0000
+iter: 10 18:13:49 100.847128c -7.93c -4.94c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-8.737339, -4.939339, 3.177439) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1196.342207
+Potential: +1840.231701
+External: +0.000000
+XC: -552.710814
+Entropy (-ST): -0.013990
+Local: +9.675443
+SIC: +0.000000
+--------------------------
+Free energy: +100.840133
+Extrapolated: +100.847128
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.07251 1.00000 -67.07251 1.00000
+ 1 -66.99929 1.00000 -66.99929 1.00000
+ 2 -66.99585 1.00000 -66.99585 1.00000
+ 3 -66.98181 1.00000 -66.98181 1.00000
+ 4 -66.98056 1.00000 -66.98056 1.00000
+ 5 -66.97604 1.00000 -66.97604 1.00000
+ 6 -66.97442 1.00000 -66.97442 1.00000
+ 7 -66.97078 1.00000 -66.97078 1.00000
+ 8 -66.96785 1.00000 -66.96785 1.00000
+ 9 -66.96557 1.00000 -66.96557 1.00000
+ 10 -66.95762 1.00000 -66.95762 1.00000
+ 11 -66.93445 1.00000 -66.93445 1.00000
+ 12 -66.92813 1.00000 -66.92813 1.00000
+ 13 -66.92305 1.00000 -66.92305 1.00000
+ 14 -66.91914 1.00000 -66.91914 1.00000
+ 15 -66.91827 1.00000 -66.91827 1.00000
+ 16 -66.91382 1.00000 -66.91382 1.00000
+ 17 -66.85824 1.00000 -66.85824 1.00000
+ 18 -66.85648 1.00000 -66.85648 1.00000
+ 19 -66.85265 1.00000 -66.85265 1.00000
+ 20 -66.85008 1.00000 -66.85008 1.00000
+ 21 -66.84698 1.00000 -66.84698 1.00000
+ 22 -66.84636 1.00000 -66.84636 1.00000
+ 23 -66.84377 1.00000 -66.84377 1.00000
+ 24 -66.83009 1.00000 -66.83009 1.00000
+ 25 -66.82836 1.00000 -66.82836 1.00000
+ 26 -66.76959 1.00000 -66.76959 1.00000
+ 27 -66.76844 1.00000 -66.76844 1.00000
+ 28 -66.74188 1.00000 -66.74188 1.00000
+ 29 -66.74001 1.00000 -66.74001 1.00000
+ 30 -66.73671 1.00000 -66.73671 1.00000
+ 31 -66.73203 1.00000 -66.73203 1.00000
+ 32 -66.67403 1.00000 -66.67403 1.00000
+ 33 -66.67042 1.00000 -66.67042 1.00000
+ 34 -66.65724 1.00000 -66.65724 1.00000
+ 35 -66.65591 1.00000 -66.65591 1.00000
+ 36 -66.59921 1.00000 -66.59921 1.00000
+ 37 -66.59573 1.00000 -66.59573 1.00000
+ 38 -66.57503 1.00000 -66.57503 1.00000
+ 39 -66.55850 1.00000 -66.55850 1.00000
+ 40 -66.55617 1.00000 -66.55617 1.00000
+ 41 -66.55088 1.00000 -66.55088 1.00000
+ 42 -66.54294 1.00000 -66.54294 1.00000
+ 43 -66.47154 1.00000 -66.47154 1.00000
+ 44 -66.45554 1.00000 -66.45554 1.00000
+ 45 -66.38616 1.00000 -66.38616 1.00000
+ 46 -66.34603 1.00000 -66.34603 1.00000
+ 47 -66.34088 1.00000 -66.34088 1.00000
+ 48 -33.82959 1.00000 -33.82959 1.00000
+ 49 -33.80059 1.00000 -33.80059 1.00000
+ 50 -33.79695 1.00000 -33.79695 1.00000
+ 51 -33.75644 1.00000 -33.75644 1.00000
+ 52 -33.75262 1.00000 -33.75262 1.00000
+ 53 -33.75033 1.00000 -33.75033 1.00000
+ 54 -33.74884 1.00000 -33.74884 1.00000
+ 55 -33.74545 1.00000 -33.74545 1.00000
+ 56 -33.73892 1.00000 -33.73892 1.00000
+ 57 -33.73403 1.00000 -33.73403 1.00000
+ 58 -33.73345 1.00000 -33.73345 1.00000
+ 59 -33.73066 1.00000 -33.73066 1.00000
+ 60 -33.72988 1.00000 -33.72988 1.00000
+ 61 -33.72561 1.00000 -33.72561 1.00000
+ 62 -33.72448 1.00000 -33.72448 1.00000
+ 63 -33.72029 1.00000 -33.72029 1.00000
+ 64 -33.71675 1.00000 -33.71675 1.00000
+ 65 -33.71498 1.00000 -33.71498 1.00000
+ 66 -33.71325 1.00000 -33.71325 1.00000
+ 67 -33.71160 1.00000 -33.71160 1.00000
+ 68 -33.71068 1.00000 -33.71068 1.00000
+ 69 -33.70766 1.00000 -33.70766 1.00000
+ 70 -33.70565 1.00000 -33.70565 1.00000
+ 71 -33.70242 1.00000 -33.70242 1.00000
+ 72 -33.70017 1.00000 -33.70017 1.00000
+ 73 -33.69778 1.00000 -33.69778 1.00000
+ 74 -33.69622 1.00000 -33.69622 1.00000
+ 75 -33.69305 1.00000 -33.69305 1.00000
+ 76 -33.69260 1.00000 -33.69260 1.00000
+ 77 -33.69068 1.00000 -33.69068 1.00000
+ 78 -33.68555 1.00000 -33.68555 1.00000
+ 79 -33.68449 1.00000 -33.68449 1.00000
+ 80 -33.68071 1.00000 -33.68071 1.00000
+ 81 -33.67830 1.00000 -33.67830 1.00000
+ 82 -33.67398 1.00000 -33.67398 1.00000
+ 83 -33.67190 1.00000 -33.67190 1.00000
+ 84 -33.67023 1.00000 -33.67023 1.00000
+ 85 -33.66932 1.00000 -33.66932 1.00000
+ 86 -33.66731 1.00000 -33.66731 1.00000
+ 87 -33.66646 1.00000 -33.66646 1.00000
+ 88 -33.66511 1.00000 -33.66511 1.00000
+ 89 -33.66333 1.00000 -33.66333 1.00000
+ 90 -33.65833 1.00000 -33.65833 1.00000
+ 91 -33.65746 1.00000 -33.65746 1.00000
+ 92 -33.65181 1.00000 -33.65181 1.00000
+ 93 -33.64973 1.00000 -33.64973 1.00000
+ 94 -33.64358 1.00000 -33.64358 1.00000
+ 95 -33.63777 1.00000 -33.63777 1.00000
+ 96 -33.63422 1.00000 -33.63422 1.00000
+ 97 -33.63355 1.00000 -33.63355 1.00000
+ 98 -33.62479 1.00000 -33.62479 1.00000
+ 99 -33.61361 1.00000 -33.61361 1.00000
+ 100 -33.60735 1.00000 -33.60735 1.00000
+ 101 -33.60623 1.00000 -33.60623 1.00000
+ 102 -33.60474 1.00000 -33.60474 1.00000
+ 103 -33.60156 1.00000 -33.60156 1.00000
+ 104 -33.60005 1.00000 -33.60005 1.00000
+ 105 -33.59647 1.00000 -33.59647 1.00000
+ 106 -33.59423 1.00000 -33.59423 1.00000
+ 107 -33.59141 1.00000 -33.59141 1.00000
+ 108 -33.58811 1.00000 -33.58811 1.00000
+ 109 -33.58804 1.00000 -33.58804 1.00000
+ 110 -33.58625 1.00000 -33.58625 1.00000
+ 111 -33.58526 1.00000 -33.58526 1.00000
+ 112 -33.58359 1.00000 -33.58359 1.00000
+ 113 -33.58191 1.00000 -33.58191 1.00000
+ 114 -33.58052 1.00000 -33.58052 1.00000
+ 115 -33.57907 1.00000 -33.57907 1.00000
+ 116 -33.57738 1.00000 -33.57738 1.00000
+ 117 -33.57455 1.00000 -33.57455 1.00000
+ 118 -33.57194 1.00000 -33.57194 1.00000
+ 119 -33.57080 1.00000 -33.57080 1.00000
+ 120 -33.56498 1.00000 -33.56498 1.00000
+ 121 -33.56315 1.00000 -33.56315 1.00000
+ 122 -33.55281 1.00000 -33.55281 1.00000
+ 123 -33.55014 1.00000 -33.55014 1.00000
+ 124 -33.54545 1.00000 -33.54545 1.00000
+ 125 -33.54315 1.00000 -33.54315 1.00000
+ 126 -33.51928 1.00000 -33.51928 1.00000
+ 127 -33.51701 1.00000 -33.51701 1.00000
+ 128 -33.50711 1.00000 -33.50711 1.00000
+ 129 -33.50560 1.00000 -33.50560 1.00000
+ 130 -33.50393 1.00000 -33.50393 1.00000
+ 131 -33.49583 1.00000 -33.49583 1.00000
+ 132 -33.48936 1.00000 -33.48936 1.00000
+ 133 -33.48650 1.00000 -33.48650 1.00000
+ 134 -33.48517 1.00000 -33.48517 1.00000
+ 135 -33.48136 1.00000 -33.48136 1.00000
+ 136 -33.47954 1.00000 -33.47954 1.00000
+ 137 -33.47575 1.00000 -33.47575 1.00000
+ 138 -33.47376 1.00000 -33.47376 1.00000
+ 139 -33.46689 1.00000 -33.46689 1.00000
+ 140 -33.45920 1.00000 -33.45920 1.00000
+ 141 -33.45267 1.00000 -33.45267 1.00000
+ 142 -33.44757 1.00000 -33.44757 1.00000
+ 143 -33.44162 1.00000 -33.44162 1.00000
+ 144 -33.43452 1.00000 -33.43452 1.00000
+ 145 -33.43030 1.00000 -33.43030 1.00000
+ 146 -33.42137 1.00000 -33.42137 1.00000
+ 147 -33.41992 1.00000 -33.41992 1.00000
+ 148 -33.40848 1.00000 -33.40848 1.00000
+ 149 -33.40586 1.00000 -33.40586 1.00000
+ 150 -33.40396 1.00000 -33.40396 1.00000
+ 151 -33.39978 1.00000 -33.39978 1.00000
+ 152 -33.37555 1.00000 -33.37555 1.00000
+ 153 -33.37177 1.00000 -33.37177 1.00000
+ 154 -33.36192 1.00000 -33.36192 1.00000
+ 155 -33.35902 1.00000 -33.35902 1.00000
+ 156 -33.34997 1.00000 -33.34997 1.00000
+ 157 -33.34636 1.00000 -33.34636 1.00000
+ 158 -33.34129 1.00000 -33.34129 1.00000
+ 159 -33.33672 1.00000 -33.33672 1.00000
+ 160 -33.33656 1.00000 -33.33656 1.00000
+ 161 -33.32392 1.00000 -33.32392 1.00000
+ 162 -33.32073 1.00000 -33.32073 1.00000
+ 163 -33.31805 1.00000 -33.31805 1.00000
+ 164 -33.31257 1.00000 -33.31257 1.00000
+ 165 -33.31200 1.00000 -33.31200 1.00000
+ 166 -33.30728 1.00000 -33.30728 1.00000
+ 167 -33.30159 1.00000 -33.30159 1.00000
+ 168 -33.29678 1.00000 -33.29678 1.00000
+ 169 -33.29163 1.00000 -33.29163 1.00000
+ 170 -33.28405 1.00000 -33.28405 1.00000
+ 171 -33.28174 1.00000 -33.28174 1.00000
+ 172 -33.27203 1.00000 -33.27203 1.00000
+ 173 -33.25936 1.00000 -33.25936 1.00000
+ 174 -33.24548 1.00000 -33.24548 1.00000
+ 175 -33.23907 1.00000 -33.23907 1.00000
+ 176 -33.23693 1.00000 -33.23693 1.00000
+ 177 -33.22448 1.00000 -33.22448 1.00000
+ 178 -33.21343 1.00000 -33.21343 1.00000
+ 179 -33.20898 1.00000 -33.20898 1.00000
+ 180 -33.20732 1.00000 -33.20732 1.00000
+ 181 -33.16165 1.00000 -33.16165 1.00000
+ 182 -33.15547 1.00000 -33.15547 1.00000
+ 183 -33.13866 1.00000 -33.13866 1.00000
+ 184 -33.13751 1.00000 -33.13751 1.00000
+ 185 -33.10972 1.00000 -33.10972 1.00000
+ 186 -33.09981 1.00000 -33.09981 1.00000
+ 187 -33.09238 1.00000 -33.09238 1.00000
+ 188 -33.08682 1.00000 -33.08682 1.00000
+ 189 -33.07088 1.00000 -33.07088 1.00000
+ 190 -33.03099 1.00000 -33.03099 1.00000
+ 191 -33.00672 1.00000 -33.00672 1.00000
+ 192 -14.46622 1.00000 -14.46622 1.00000
+ 193 -14.00381 1.00000 -14.00381 1.00000
+ 194 -13.97242 1.00000 -13.97242 1.00000
+ 195 -13.93748 1.00000 -13.93748 1.00000
+ 196 -13.92336 1.00000 -13.92336 1.00000
+ 197 -13.92119 1.00000 -13.92119 1.00000
+ 198 -13.88834 1.00000 -13.88834 1.00000
+ 199 -13.84637 1.00000 -13.84637 1.00000
+ 200 -13.78461 1.00000 -13.78461 1.00000
+ 201 -13.76439 1.00000 -13.76439 1.00000
+ 202 -13.73996 1.00000 -13.73996 1.00000
+ 203 -13.66612 1.00000 -13.66612 1.00000
+ 204 -13.64878 1.00000 -13.64878 1.00000
+ 205 -13.61019 1.00000 -13.61019 1.00000
+ 206 -13.58479 1.00000 -13.58479 1.00000
+ 207 -13.53620 1.00000 -13.53620 1.00000
+ 208 -13.51212 1.00000 -13.51212 1.00000
+ 209 -13.48958 1.00000 -13.48958 1.00000
+ 210 -13.48053 1.00000 -13.48053 1.00000
+ 211 -13.44587 1.00000 -13.44587 1.00000
+ 212 -13.44529 1.00000 -13.44529 1.00000
+ 213 -13.42411 1.00000 -13.42411 1.00000
+ 214 -13.41507 1.00000 -13.41507 1.00000
+ 215 -13.40745 1.00000 -13.40745 1.00000
+ 216 -13.39560 1.00000 -13.39560 1.00000
+ 217 -13.38651 1.00000 -13.38651 1.00000
+ 218 -13.37270 1.00000 -13.37270 1.00000
+ 219 -13.36028 1.00000 -13.36028 1.00000
+ 220 -13.35688 1.00000 -13.35688 1.00000
+ 221 -13.34243 1.00000 -13.34243 1.00000
+ 222 -13.32345 1.00000 -13.32345 1.00000
+ 223 -13.30701 1.00000 -13.30701 1.00000
+ 224 -13.29028 1.00000 -13.29028 1.00000
+ 225 -13.28643 1.00000 -13.28643 1.00000
+ 226 -13.27243 1.00000 -13.27243 1.00000
+ 227 -13.23861 1.00000 -13.23861 1.00000
+ 228 -13.22000 1.00000 -13.22000 1.00000
+ 229 -13.21114 1.00000 -13.21114 1.00000
+ 230 -13.20456 1.00000 -13.20456 1.00000
+ 231 -13.19353 1.00000 -13.19353 1.00000
+ 232 -13.14334 1.00000 -13.14334 1.00000
+ 233 -13.13335 1.00000 -13.13335 1.00000
+ 234 -13.12563 1.00000 -13.12563 1.00000
+ 235 -13.10511 1.00000 -13.10511 1.00000
+ 236 -12.57190 1.00000 -12.57190 1.00000
+ 237 -12.21281 1.00000 -12.21281 1.00000
+ 238 -12.15815 1.00000 -12.15815 1.00000
+ 239 -12.12729 1.00000 -12.12729 1.00000
+ 240 -11.11110 1.00000 -11.11110 1.00000
+ 241 0.36979 1.00000 0.36979 1.00000
+ 242 0.37211 1.00000 0.37211 1.00000
+ 243 0.37559 1.00000 0.37559 1.00000
+ 244 0.38465 1.00000 0.38465 1.00000
+ 245 0.84040 1.00000 0.84040 1.00000
+ 246 0.85539 1.00000 0.85539 1.00000
+ 247 0.91713 1.00000 0.91713 1.00000
+ 248 1.19635 1.00000 1.19635 1.00000
+ 249 1.26743 1.00000 1.26743 1.00000
+ 250 1.27285 1.00000 1.27285 1.00000
+ 251 1.32262 1.00000 1.32262 1.00000
+ 252 1.36531 1.00000 1.36531 1.00000
+ 253 1.39557 1.00000 1.39557 1.00000
+ 254 1.42543 1.00000 1.42543 1.00000
+ 255 1.43737 1.00000 1.43737 1.00000
+ 256 1.45472 1.00000 1.45472 1.00000
+ 257 1.47222 1.00000 1.47222 1.00000
+ 258 1.48939 1.00000 1.48939 1.00000
+ 259 1.49902 1.00000 1.49902 1.00000
+ 260 1.51228 1.00000 1.51228 1.00000
+ 261 1.53188 1.00000 1.53188 1.00000
+ 262 1.55242 1.00000 1.55242 1.00000
+ 263 1.57286 1.00000 1.57286 1.00000
+ 264 1.60241 1.00000 1.60241 1.00000
+ 265 1.63162 1.00000 1.63162 1.00000
+ 266 1.66076 1.00000 1.66076 1.00000
+ 267 1.68597 1.00000 1.68597 1.00000
+ 268 1.74134 1.00000 1.74134 1.00000
+ 269 1.78040 1.00000 1.78040 1.00000
+ 270 1.82499 1.00000 1.82499 1.00000
+ 271 1.83122 1.00000 1.83122 1.00000
+ 272 1.83651 1.00000 1.83651 1.00000
+ 273 1.89967 1.00000 1.89967 1.00000
+ 274 1.95950 1.00000 1.95950 1.00000
+ 275 2.06009 1.00000 2.06009 1.00000
+ 276 2.09000 1.00000 2.09000 1.00000
+ 277 2.10897 1.00000 2.10897 1.00000
+ 278 2.17736 1.00000 2.17736 1.00000
+ 279 2.18378 1.00000 2.18378 1.00000
+ 280 2.23544 1.00000 2.23544 1.00000
+ 281 2.34777 1.00000 2.34777 1.00000
+ 282 2.40370 1.00000 2.40370 1.00000
+ 283 2.40422 1.00000 2.40422 1.00000
+ 284 2.44475 1.00000 2.44475 1.00000
+ 285 2.46418 1.00000 2.46418 1.00000
+ 286 2.48132 1.00000 2.48132 1.00000
+ 287 2.57379 1.00000 2.57379 1.00000
+ 288 2.59518 1.00000 2.59518 1.00000
+ 289 2.62299 1.00000 2.62299 1.00000
+ 290 2.64535 1.00000 2.64535 1.00000
+ 291 2.66576 1.00000 2.66576 1.00000
+ 292 2.68097 1.00000 2.68097 1.00000
+ 293 2.71625 1.00000 2.71625 1.00000
+ 294 2.82548 1.00000 2.82548 1.00000
+ 295 2.82687 1.00000 2.82687 1.00000
+ 296 2.88759 1.00000 2.88759 1.00000
+ 297 2.90305 1.00000 2.90305 1.00000
+ 298 3.01003 1.00000 3.01003 1.00000
+ 299 3.09728 1.00000 3.09728 1.00000
+ 300 3.10595 1.00000 3.10595 1.00000
+ 301 3.19323 1.00000 3.19323 1.00000
+ 302 3.23254 1.00000 3.23254 1.00000
+ 303 3.24303 1.00000 3.24303 1.00000
+ 304 3.34385 1.00000 3.34385 1.00000
+ 305 3.43534 1.00000 3.43534 1.00000
+ 306 3.48646 1.00000 3.48646 1.00000
+ 307 3.52345 1.00000 3.52345 1.00000
+ 308 3.55481 1.00000 3.55481 1.00000
+ 309 3.62419 1.00000 3.62419 1.00000
+ 310 3.65471 1.00000 3.65471 1.00000
+ 311 3.96977 1.00000 3.96977 1.00000
+ 312 3.98691 1.00000 3.98691 1.00000
+ 313 3.99943 1.00000 3.99943 1.00000
+ 314 4.00803 1.00000 4.00803 1.00000
+ 315 4.01695 1.00000 4.01695 1.00000
+ 316 4.03294 1.00000 4.03294 1.00000
+ 317 4.03863 1.00000 4.03863 1.00000
+ 318 4.06593 1.00000 4.06593 1.00000
+ 319 4.09126 1.00000 4.09126 1.00000
+ 320 4.10337 1.00000 4.10337 1.00000
+ 321 4.13794 1.00000 4.13794 1.00000
+ 322 4.14949 1.00000 4.14949 1.00000
+ 323 4.16647 1.00000 4.16647 1.00000
+ 324 4.20065 1.00000 4.20065 1.00000
+ 325 4.21117 1.00000 4.21117 1.00000
+ 326 4.21781 1.00000 4.21781 1.00000
+ 327 4.23335 1.00000 4.23335 1.00000
+ 328 4.24667 1.00000 4.24667 1.00000
+ 329 4.27346 1.00000 4.27346 1.00000
+ 330 4.27686 1.00000 4.27686 1.00000
+ 331 4.28095 1.00000 4.28095 1.00000
+ 332 4.29342 1.00000 4.29342 1.00000
+ 333 4.31020 1.00000 4.31020 1.00000
+ 334 4.31867 1.00000 4.31867 1.00000
+ 335 4.35149 1.00000 4.35149 1.00000
+ 336 4.36597 1.00000 4.36597 1.00000
+ 337 4.39611 1.00000 4.39611 1.00000
+ 338 4.40286 1.00000 4.40286 1.00000
+ 339 4.44373 1.00000 4.44373 1.00000
+ 340 4.46662 1.00000 4.46662 1.00000
+ 341 4.48129 1.00000 4.48129 1.00000
+ 342 4.51937 1.00000 4.51937 1.00000
+ 343 4.52636 1.00000 4.52636 1.00000
+ 344 4.52698 1.00000 4.52698 1.00000
+ 345 4.54098 1.00000 4.54098 1.00000
+ 346 4.55452 1.00000 4.55452 1.00000
+ 347 4.56461 1.00000 4.56461 1.00000
+ 348 4.58628 1.00000 4.58628 1.00000
+ 349 4.58762 1.00000 4.58762 1.00000
+ 350 4.61864 1.00000 4.61864 1.00000
+ 351 4.64559 1.00000 4.64559 1.00000
+ 352 4.65768 1.00000 4.65768 1.00000
+ 353 4.66753 1.00000 4.66753 1.00000
+ 354 4.70599 1.00000 4.70599 1.00000
+ 355 4.71663 1.00000 4.71663 1.00000
+ 356 4.75575 1.00000 4.75575 1.00000
+ 357 4.76197 1.00000 4.76197 1.00000
+ 358 4.76742 1.00000 4.76742 1.00000
+ 359 4.80614 1.00000 4.80614 1.00000
+ 360 4.81080 1.00000 4.81080 1.00000
+ 361 4.83990 1.00000 4.83990 1.00000
+ 362 4.84028 1.00000 4.84028 1.00000
+ 363 4.85137 1.00000 4.85137 1.00000
+ 364 4.85598 1.00000 4.85598 1.00000
+ 365 4.90865 1.00000 4.90865 1.00000
+ 366 4.95601 1.00000 4.95601 1.00000
+ 367 4.97908 1.00000 4.97908 1.00000
+ 368 5.03544 1.00000 5.03544 1.00000
+ 369 5.05676 1.00000 5.05676 1.00000
+ 370 5.06278 1.00000 5.06278 1.00000
+ 371 5.08608 1.00000 5.08608 1.00000
+ 372 5.13215 1.00000 5.13215 1.00000
+ 373 5.19098 1.00000 5.19098 1.00000
+ 374 5.22742 1.00000 5.22742 1.00000
+ 375 5.28120 1.00000 5.28120 1.00000
+ 376 5.32185 1.00000 5.32185 1.00000
+ 377 5.40337 1.00000 5.40337 1.00000
+ 378 5.44762 1.00000 5.44762 1.00000
+ 379 5.52414 1.00000 5.52414 1.00000
+ 380 5.57645 1.00000 5.57645 1.00000
+ 381 5.64670 1.00000 5.64670 1.00000
+ 382 5.68411 1.00000 5.68411 1.00000
+ 383 5.70513 1.00000 5.70513 1.00000
+ 384 5.73951 1.00000 5.73951 1.00000
+ 385 7.45373 0.99988 7.45373 0.99988
+ 386 7.63385 0.99925 7.63385 0.99925
+ 387 7.81402 0.99547 7.81402 0.99547
+ 388 8.87482 0.00540 8.87482 0.00540
+ 389 11.71356 0.00000 11.71356 0.00000
+ 390 11.93835 0.00000 11.93835 0.00000
+ 391 12.44618 0.00000 12.44618 0.00000
+ 392 12.51133 0.00000 12.51133 0.00000
+ 393 12.52454 0.00000 12.52454 0.00000
+ 394 12.56739 0.00000 12.56739 0.00000
+ 395 12.58624 0.00000 12.58624 0.00000
+ 396 12.61907 0.00000 12.61907 0.00000
+ 397 12.61973 0.00000 12.61973 0.00000
+ 398 12.77607 0.00000 12.77607 0.00000
+ 399 12.79053 0.00000 12.79053 0.00000
+ 400 13.00765 0.00000 13.00765 0.00000
+ 401 13.16838 0.00000 13.16838 0.00000
+ 402 13.24711 0.00000 13.24711 0.00000
+ 403 13.26303 0.00000 13.26303 0.00000
+ 404 13.42317 0.00000 13.42317 0.00000
+ 405 13.94347 0.00000 13.94347 0.00000
+ 406 14.05722 0.00000 14.05722 0.00000
+ 407 14.06267 0.00000 14.06267 0.00000
+ 408 14.12526 0.00000 14.12526 0.00000
+ 409 14.19750 0.00000 14.19750 0.00000
+ 410 14.21931 0.00000 14.21931 0.00000
+ 411 14.40230 0.00000 14.40230 0.00000
+ 412 14.47180 0.00000 14.47180 0.00000
+ 413 14.51135 0.00000 14.51135 0.00000
+ 414 14.57826 0.00000 14.57826 0.00000
+ 415 14.62761 0.00000 14.62761 0.00000
+ 416 14.66271 0.00000 14.66271 0.00000
+ 417 14.83276 0.00000 14.83276 0.00000
+ 418 14.90551 0.00000 14.90551 0.00000
+ 419 14.92557 0.00000 14.92557 0.00000
+ 420 15.02467 0.00000 15.02467 0.00000
+ 421 15.03551 0.00000 15.03551 0.00000
+ 422 15.13403 0.00000 15.13403 0.00000
+ 423 15.14086 0.00000 15.14086 0.00000
+ 424 15.21633 0.00000 15.21633 0.00000
+ 425 15.26534 0.00000 15.26534 0.00000
+ 426 15.27645 0.00000 15.27645 0.00000
+ 427 15.41761 0.00000 15.41761 0.00000
+ 428 15.44700 0.00000 15.44700 0.00000
+ 429 15.50920 0.00000 15.50920 0.00000
+ 430 15.58751 0.00000 15.58751 0.00000
+ 431 15.64421 0.00000 15.64421 0.00000
+ 432 15.66080 0.00000 15.66080 0.00000
+ 433 15.68841 0.00000 15.68841 0.00000
+ 434 15.74726 0.00000 15.74726 0.00000
+ 435 15.84502 0.00000 15.84502 0.00000
+ 436 15.92434 0.00000 15.92434 0.00000
+ 437 15.93392 0.00000 15.93392 0.00000
+ 438 16.00422 0.00000 16.00422 0.00000
+ 439 16.21387 0.00000 16.21387 0.00000
+ 440 16.31782 0.00000 16.31782 0.00000
+ 441 16.35771 0.00000 16.35771 0.00000
+ 442 16.37464 0.00000 16.37464 0.00000
+ 443 16.49184 0.00000 16.49184 0.00000
+ 444 16.49743 0.00000 16.49743 0.00000
+ 445 16.54968 0.00000 16.54968 0.00000
+ 446 16.67050 0.00000 16.67050 0.00000
+ 447 16.69173 0.00000 16.69173 0.00000
+ 448 16.76582 0.00000 16.76582 0.00000
+ 449 16.79983 0.00000 16.79983 0.00000
+ 450 16.83629 0.00000 16.83629 0.00000
+ 451 16.86708 0.00000 16.86708 0.00000
+ 452 16.91111 0.00000 16.91111 0.00000
+ 453 16.97983 0.00000 16.97983 0.00000
+ 454 17.01980 0.00000 17.01980 0.00000
+ 455 17.02838 0.00000 17.02838 0.00000
+ 456 17.06763 0.00000 17.06763 0.00000
+ 457 17.07728 0.00000 17.07728 0.00000
+ 458 17.14427 0.00000 17.14427 0.00000
+ 459 17.15458 0.00000 17.15458 0.00000
+ 460 17.19901 0.00000 17.19901 0.00000
+ 461 17.22948 0.00000 17.22948 0.00000
+ 462 17.33386 0.00000 17.33386 0.00000
+ 463 17.34137 0.00000 17.34137 0.00000
+ 464 17.36216 0.00000 17.36216 0.00000
+ 465 17.40288 0.00000 17.40288 0.00000
+ 466 17.41712 0.00000 17.41712 0.00000
+ 467 17.49262 0.00000 17.49262 0.00000
+ 468 17.56635 0.00000 17.56635 0.00000
+ 469 17.65043 0.00000 17.65043 0.00000
+
+Fermi level: 8.35329
+
+Gap: 1.061 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01028 -0.03423 0.06248
+ 1 Mg -0.00259 0.04799 -0.04047
+ 2 Mg 0.01587 0.02965 -0.03490
+ 3 Mg -0.02831 -0.01238 0.01895
+ 4 Mg 0.01830 -0.01940 0.01012
+ 5 Mg -0.04456 -0.06009 0.04127
+ 6 Mg 0.04586 0.03117 0.09632
+ 7 Mg -0.09137 0.05318 0.01919
+ 8 Mg -0.01082 0.02360 0.04300
+ 9 Mg -0.10054 0.05302 -0.02472
+ 10 Mg 0.00202 0.03379 0.10683
+ 11 Mg 0.04932 -0.08878 0.06767
+ 12 Mg 0.05965 0.00216 0.02333
+ 13 Mg -0.02351 -0.09053 -0.03147
+ 14 Mg 0.00290 -0.02244 0.01848
+ 15 Mg 0.08811 -0.02456 0.15241
+ 16 Mg -0.10204 0.07270 0.00399
+ 17 Mg -0.00106 -0.05010 -0.00879
+ 18 Mg 0.04992 0.07748 -0.05842
+ 19 Mg 0.00016 -0.06149 -0.02151
+ 20 Mg 0.01759 0.07339 -0.09198
+ 21 Mg -0.03848 -0.02173 -0.07308
+ 22 Mg -0.08086 0.09191 -0.07131
+ 23 Mg 0.09287 -0.00485 0.02937
+ 24 Mg -0.01336 -0.01321 0.06491
+ 25 Mg -0.02350 0.15106 0.00814
+ 26 Mg 0.05617 -0.01132 -0.02117
+ 27 Mg 0.07054 -0.04290 -0.02183
+ 28 Mg 0.03520 0.09458 -0.07260
+ 29 Mg -0.04051 0.03932 -0.01944
+ 30 Mg 0.03436 0.03147 0.01858
+ 31 Mg -0.04029 -0.00411 0.01301
+ 32 Mg -0.09422 0.02462 0.00752
+ 33 Mg 0.07358 0.04621 0.06592
+ 34 Mg -0.03801 0.10002 -0.09580
+ 35 Mg 0.03258 -0.00206 -0.01590
+ 36 Mg 0.00328 -0.08660 -0.04711
+ 37 Mg 0.00829 0.02944 -0.05581
+ 38 Mg 0.05125 -0.02715 0.03970
+ 39 Mg -0.04443 -0.02719 0.03528
+ 40 Mg 0.03848 0.00869 -0.02853
+ 41 Mg 0.00536 -0.04969 -0.01196
+ 42 Mg -0.04503 0.01928 -0.00100
+ 43 Mg 0.05343 0.04982 -0.07129
+ 44 Mg -0.05734 0.01753 -0.01979
+ 45 Mg -0.02501 -0.02336 0.09410
+ 46 Mg 0.00001 -0.03215 -0.00606
+ 47 Mg -0.00918 0.00211 -0.01327
+ 48 O 0.00780 0.03444 0.02531
+ 49 O 0.06067 -0.04877 -0.01002
+ 50 O -0.08529 0.00355 0.01192
+ 51 O -0.01611 0.02083 0.00826
+ 52 O 0.03140 -0.06331 -0.00971
+ 53 O -0.11413 -0.04416 0.01753
+ 54 O -0.02212 0.06718 -0.00125
+ 55 O 0.00091 -0.06275 -0.02393
+ 56 O 0.04419 -0.00012 -0.03443
+ 57 O -0.05775 0.02410 -0.06453
+ 58 O 0.13048 -0.03723 -0.03778
+ 59 O -0.07757 0.04203 -0.04933
+ 60 O 0.05258 0.14817 0.14120
+ 61 O 0.00461 0.00889 0.04506
+ 62 O 0.01433 -0.01272 0.03504
+ 63 O 0.07984 -0.01113 -0.09020
+ 64 O 0.02020 -0.01865 0.02776
+ 65 O 0.00119 -0.06040 0.06169
+ 66 O 0.06915 -0.03117 -0.01505
+ 67 O -0.05361 -0.01763 0.01802
+ 68 O -0.00945 -0.03740 -0.03587
+ 69 O -0.09157 -0.07102 0.08444
+ 70 O -0.02575 0.06701 -0.02973
+ 71 O -0.07282 0.03500 0.10053
+ 72 O -0.05552 -0.01352 -0.03313
+ 73 O 0.03095 0.01082 0.03352
+ 74 O -0.01003 -0.00464 -0.01874
+ 75 O 0.04626 0.03785 -0.06633
+ 76 O -0.00711 0.06926 -0.00801
+ 77 O 0.06128 -0.05106 0.02736
+ 78 O 0.04971 0.02617 -0.06069
+ 79 O -0.02597 0.02839 -0.08581
+ 80 O -0.03722 -0.06106 0.01993
+ 81 O 0.04436 0.04027 0.01298
+ 82 O -0.01184 0.05575 -0.08462
+ 83 O 0.10732 0.06602 0.00035
+ 84 O -0.01149 -0.07047 0.01419
+ 85 O 0.02432 -0.01177 0.02953
+ 86 O 0.00215 -0.02853 0.06173
+ 87 O -0.02921 -0.06291 0.03845
+ 88 O -0.09272 0.01558 0.01006
+ 89 O 0.04516 -0.04516 -0.02655
+ 90 O -0.03489 -0.04860 0.04149
+ 91 O 0.01156 0.02529 -0.00504
+ 92 O -0.02638 0.02834 0.05102
+ 93 O 0.05559 -0.01923 0.03420
+ 94 O 0.00033 -0.00359 -0.06321
+ 95 O 0.03665 0.04227 0.08383
+ 96 O -0.07483 -0.13490 -0.17466
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MgOO O OMO O
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg Mg MgOMgg MO Mg
+ MOMg MO O
+ O MgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297417 0.189028 7.831624 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.595526 -2.121718 7.125966 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.158681 5.262927 7.821322 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437236 2.928515 7.061653 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.902265 0.112143 7.838087 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.693947 0.571037 6.403696 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.587459 -2.254596 7.110420 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.030580 -1.850479 5.703946 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.644611 -1.272049 4.289579 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.037113 5.201698 7.876615 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.664460 5.668483 6.398355 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.782209 2.867118 7.223385 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.781100 3.248228 5.692974 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.820467 3.823916 4.285809 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.431472 0.539063 6.442049 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.905737 0.810221 5.006058 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.696883 1.399520 3.574053 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.154351 -1.729879 5.699464 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.624905 -1.403069 4.235713 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.008076 -0.818563 2.853635 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.603921 5.636019 6.459982 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.034739 6.074928 4.913934 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.693683 6.636950 3.550679 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.221759 3.328036 5.730921 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.697598 3.665858 4.324369 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.905142 4.294285 2.788150 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.977171 1.056813 5.004513 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.423604 1.435037 3.578226 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.871163 1.832236 2.154778 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.155789 -0.811806 2.846266 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.617621 -0.383289 1.383958 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.002702 0.050108 -0.016827 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.107365 6.097766 4.979651 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.613616 6.560419 3.483868 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.018446 7.096091 2.053616 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.241255 4.224950 2.822438 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.745032 4.708877 1.394734 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.806399 5.106842 0.053056 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.007236 1.930816 2.143819 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.462032 2.373827 0.700545 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.701318 -0.391530 1.425740 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.159419 0.014283 0.004074 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.141444 7.002610 2.133826 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.598179 7.416555 0.672075 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.882629 4.661763 1.500681 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.365739 5.094797 -0.040779 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.603054 2.313073 0.726223 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.729387 7.465035 0.725161 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.030143 4.294497 4.379837 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.288904 -0.146775 4.661860 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.274758 7.745379 3.899037 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.394223 4.899888 4.614323 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.102611 2.637370 3.928345 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.918524 -0.305246 4.706866 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.828625 0.344415 3.226430 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.907944 7.735994 3.853275 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.808971 8.235160 2.484606 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.296914 8.609108 1.074680 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.157523 5.196492 4.631284 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.852249 5.392248 3.190089 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.085582 2.064963 3.901590 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.733953 3.015026 2.503554 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.192536 3.506947 1.052735 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.852808 0.161377 3.175680 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.903808 0.716680 1.703825 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.878653 1.175543 0.348651 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.821188 8.271959 2.388245 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.859557 8.682302 1.025612 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.738061 6.464935 8.246071 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.013921 5.732851 2.879394 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.738210 5.915750 1.787428 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.079171 6.214117 0.486338 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.580028 3.024678 2.477649 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.020325 3.454891 1.067886 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.630619 1.279391 8.271043 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.322107 0.802098 1.772143 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.743192 1.227117 0.339037 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.284822 -1.006789 7.473892 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.446795 6.440313 8.163047 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.290849 6.866175 6.772675 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.790127 7.209942 5.329766 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.514802 5.836006 1.656294 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.922411 6.303780 0.218921 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.518697 4.040163 7.595049 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.546711 1.344257 8.152118 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.116225 1.752066 6.788428 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.570429 2.068900 5.409234 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.827495 -1.010155 7.487403 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.475414 -0.514882 6.076424 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.886882 6.757352 6.808425 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.610783 7.354490 5.388309 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.699290 4.038907 7.429407 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.448270 4.491155 6.050939 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.085421 1.649889 6.780343 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.590426 2.152689 5.331730 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.752920 -0.746104 6.057850 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.080258 4.459091 6.438663 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:13:58 100.820595 -2.68 +0.0000
+iter: 2 18:14:03 100.817867 -3.69 -3.20 +0.0000
+iter: 3 18:14:08 100.817644c -4.66 -3.20 +0.0000
+iter: 4 18:14:13 100.820900c -4.73 -3.20 +0.0000
+iter: 5 18:14:19 100.821013c -5.19 -3.43 +0.0000
+iter: 6 18:14:24 100.818057c -4.82 -3.50 -0.0000
+iter: 7 18:14:29 100.818898c -5.62 -3.31 -0.0000
+iter: 8 18:14:34 100.821318c -4.87 -3.35 -0.0000
+iter: 9 18:14:40 100.821421c -5.86 -3.90 +0.0000
+iter: 10 18:14:45 100.821430c -5.80 -3.92 +0.0000
+iter: 11 18:14:50 100.821390c -6.46 -4.21c +0.0000
+iter: 12 18:14:55 100.821391c -7.63c -4.50c +0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (-9.178291, -4.397987, 3.129389) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1195.596524
+Potential: +1839.709922
+External: +0.000000
+XC: -552.846749
+Entropy (-ST): -0.012504
+Local: +9.560995
+SIC: +0.000000
+--------------------------
+Free energy: +100.815139
+Extrapolated: +100.821391
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.07900 1.00000 -67.07900 1.00000
+ 1 -66.98234 1.00000 -66.98234 1.00000
+ 2 -66.97872 1.00000 -66.97872 1.00000
+ 3 -66.97428 1.00000 -66.97428 1.00000
+ 4 -66.97401 1.00000 -66.97401 1.00000
+ 5 -66.96855 1.00000 -66.96855 1.00000
+ 6 -66.96729 1.00000 -66.96729 1.00000
+ 7 -66.96641 1.00000 -66.96641 1.00000
+ 8 -66.96219 1.00000 -66.96219 1.00000
+ 9 -66.95966 1.00000 -66.95966 1.00000
+ 10 -66.95804 1.00000 -66.95804 1.00000
+ 11 -66.94809 1.00000 -66.94809 1.00000
+ 12 -66.93954 1.00000 -66.93954 1.00000
+ 13 -66.92438 1.00000 -66.92438 1.00000
+ 14 -66.91632 1.00000 -66.91632 1.00000
+ 15 -66.91451 1.00000 -66.91451 1.00000
+ 16 -66.87343 1.00000 -66.87343 1.00000
+ 17 -66.85558 1.00000 -66.85558 1.00000
+ 18 -66.84662 1.00000 -66.84662 1.00000
+ 19 -66.84273 1.00000 -66.84273 1.00000
+ 20 -66.84163 1.00000 -66.84163 1.00000
+ 21 -66.84073 1.00000 -66.84073 1.00000
+ 22 -66.83549 1.00000 -66.83549 1.00000
+ 23 -66.83110 1.00000 -66.83110 1.00000
+ 24 -66.82937 1.00000 -66.82937 1.00000
+ 25 -66.82185 1.00000 -66.82185 1.00000
+ 26 -66.78477 1.00000 -66.78477 1.00000
+ 27 -66.78333 1.00000 -66.78333 1.00000
+ 28 -66.75613 1.00000 -66.75613 1.00000
+ 29 -66.74752 1.00000 -66.74752 1.00000
+ 30 -66.73654 1.00000 -66.73654 1.00000
+ 31 -66.73185 1.00000 -66.73185 1.00000
+ 32 -66.69648 1.00000 -66.69648 1.00000
+ 33 -66.69552 1.00000 -66.69552 1.00000
+ 34 -66.69336 1.00000 -66.69336 1.00000
+ 35 -66.69305 1.00000 -66.69305 1.00000
+ 36 -66.60775 1.00000 -66.60775 1.00000
+ 37 -66.60232 1.00000 -66.60232 1.00000
+ 38 -66.57179 1.00000 -66.57179 1.00000
+ 39 -66.56671 1.00000 -66.56671 1.00000
+ 40 -66.55566 1.00000 -66.55566 1.00000
+ 41 -66.53858 1.00000 -66.53858 1.00000
+ 42 -66.51393 1.00000 -66.51393 1.00000
+ 43 -66.47175 1.00000 -66.47175 1.00000
+ 44 -66.45399 1.00000 -66.45399 1.00000
+ 45 -66.38533 1.00000 -66.38533 1.00000
+ 46 -66.34776 1.00000 -66.34776 1.00000
+ 47 -66.34166 1.00000 -66.34166 1.00000
+ 48 -33.83642 1.00000 -33.83642 1.00000
+ 49 -33.80614 1.00000 -33.80614 1.00000
+ 50 -33.80466 1.00000 -33.80466 1.00000
+ 51 -33.74255 1.00000 -33.74255 1.00000
+ 52 -33.73902 1.00000 -33.73902 1.00000
+ 53 -33.73883 1.00000 -33.73883 1.00000
+ 54 -33.73425 1.00000 -33.73425 1.00000
+ 55 -33.73238 1.00000 -33.73238 1.00000
+ 56 -33.72993 1.00000 -33.72993 1.00000
+ 57 -33.72703 1.00000 -33.72703 1.00000
+ 58 -33.72580 1.00000 -33.72580 1.00000
+ 59 -33.72452 1.00000 -33.72452 1.00000
+ 60 -33.72298 1.00000 -33.72298 1.00000
+ 61 -33.72228 1.00000 -33.72228 1.00000
+ 62 -33.71982 1.00000 -33.71982 1.00000
+ 63 -33.71876 1.00000 -33.71876 1.00000
+ 64 -33.71248 1.00000 -33.71248 1.00000
+ 65 -33.71040 1.00000 -33.71040 1.00000
+ 66 -33.70794 1.00000 -33.70794 1.00000
+ 67 -33.70497 1.00000 -33.70497 1.00000
+ 68 -33.70462 1.00000 -33.70462 1.00000
+ 69 -33.70183 1.00000 -33.70183 1.00000
+ 70 -33.69927 1.00000 -33.69927 1.00000
+ 71 -33.69790 1.00000 -33.69790 1.00000
+ 72 -33.69455 1.00000 -33.69455 1.00000
+ 73 -33.69399 1.00000 -33.69399 1.00000
+ 74 -33.69030 1.00000 -33.69030 1.00000
+ 75 -33.69011 1.00000 -33.69011 1.00000
+ 76 -33.68852 1.00000 -33.68852 1.00000
+ 77 -33.68579 1.00000 -33.68579 1.00000
+ 78 -33.68361 1.00000 -33.68361 1.00000
+ 79 -33.68348 1.00000 -33.68348 1.00000
+ 80 -33.68016 1.00000 -33.68016 1.00000
+ 81 -33.67701 1.00000 -33.67701 1.00000
+ 82 -33.67541 1.00000 -33.67541 1.00000
+ 83 -33.67195 1.00000 -33.67195 1.00000
+ 84 -33.67079 1.00000 -33.67079 1.00000
+ 85 -33.66949 1.00000 -33.66949 1.00000
+ 86 -33.66520 1.00000 -33.66520 1.00000
+ 87 -33.66424 1.00000 -33.66424 1.00000
+ 88 -33.66218 1.00000 -33.66218 1.00000
+ 89 -33.65949 1.00000 -33.65949 1.00000
+ 90 -33.65611 1.00000 -33.65611 1.00000
+ 91 -33.65258 1.00000 -33.65258 1.00000
+ 92 -33.64171 1.00000 -33.64171 1.00000
+ 93 -33.64119 1.00000 -33.64119 1.00000
+ 94 -33.63931 1.00000 -33.63931 1.00000
+ 95 -33.63599 1.00000 -33.63599 1.00000
+ 96 -33.62475 1.00000 -33.62475 1.00000
+ 97 -33.61129 1.00000 -33.61129 1.00000
+ 98 -33.61067 1.00000 -33.61067 1.00000
+ 99 -33.60334 1.00000 -33.60334 1.00000
+ 100 -33.59448 1.00000 -33.59448 1.00000
+ 101 -33.59355 1.00000 -33.59355 1.00000
+ 102 -33.59211 1.00000 -33.59211 1.00000
+ 103 -33.59114 1.00000 -33.59114 1.00000
+ 104 -33.58979 1.00000 -33.58979 1.00000
+ 105 -33.58897 1.00000 -33.58897 1.00000
+ 106 -33.58748 1.00000 -33.58748 1.00000
+ 107 -33.58690 1.00000 -33.58690 1.00000
+ 108 -33.58357 1.00000 -33.58357 1.00000
+ 109 -33.58294 1.00000 -33.58294 1.00000
+ 110 -33.58090 1.00000 -33.58090 1.00000
+ 111 -33.58052 1.00000 -33.58052 1.00000
+ 112 -33.57869 1.00000 -33.57869 1.00000
+ 113 -33.57816 1.00000 -33.57816 1.00000
+ 114 -33.57383 1.00000 -33.57383 1.00000
+ 115 -33.56850 1.00000 -33.56850 1.00000
+ 116 -33.56587 1.00000 -33.56587 1.00000
+ 117 -33.56294 1.00000 -33.56294 1.00000
+ 118 -33.56176 1.00000 -33.56176 1.00000
+ 119 -33.56104 1.00000 -33.56104 1.00000
+ 120 -33.55892 1.00000 -33.55892 1.00000
+ 121 -33.55568 1.00000 -33.55568 1.00000
+ 122 -33.54915 1.00000 -33.54915 1.00000
+ 123 -33.54463 1.00000 -33.54463 1.00000
+ 124 -33.54152 1.00000 -33.54152 1.00000
+ 125 -33.54003 1.00000 -33.54003 1.00000
+ 126 -33.53161 1.00000 -33.53161 1.00000
+ 127 -33.53002 1.00000 -33.53002 1.00000
+ 128 -33.51954 1.00000 -33.51954 1.00000
+ 129 -33.51805 1.00000 -33.51805 1.00000
+ 130 -33.51411 1.00000 -33.51411 1.00000
+ 131 -33.50631 1.00000 -33.50631 1.00000
+ 132 -33.50085 1.00000 -33.50085 1.00000
+ 133 -33.49881 1.00000 -33.49881 1.00000
+ 134 -33.48976 1.00000 -33.48976 1.00000
+ 135 -33.48370 1.00000 -33.48370 1.00000
+ 136 -33.48230 1.00000 -33.48230 1.00000
+ 137 -33.47982 1.00000 -33.47982 1.00000
+ 138 -33.47683 1.00000 -33.47683 1.00000
+ 139 -33.47398 1.00000 -33.47398 1.00000
+ 140 -33.47109 1.00000 -33.47109 1.00000
+ 141 -33.46384 1.00000 -33.46384 1.00000
+ 142 -33.45734 1.00000 -33.45734 1.00000
+ 143 -33.45424 1.00000 -33.45424 1.00000
+ 144 -33.45292 1.00000 -33.45292 1.00000
+ 145 -33.45225 1.00000 -33.45225 1.00000
+ 146 -33.44654 1.00000 -33.44654 1.00000
+ 147 -33.44449 1.00000 -33.44449 1.00000
+ 148 -33.44137 1.00000 -33.44137 1.00000
+ 149 -33.43642 1.00000 -33.43642 1.00000
+ 150 -33.43098 1.00000 -33.43098 1.00000
+ 151 -33.42846 1.00000 -33.42846 1.00000
+ 152 -33.40011 1.00000 -33.40011 1.00000
+ 153 -33.39673 1.00000 -33.39673 1.00000
+ 154 -33.39335 1.00000 -33.39335 1.00000
+ 155 -33.37431 1.00000 -33.37431 1.00000
+ 156 -33.36814 1.00000 -33.36814 1.00000
+ 157 -33.35700 1.00000 -33.35700 1.00000
+ 158 -33.35253 1.00000 -33.35253 1.00000
+ 159 -33.34645 1.00000 -33.34645 1.00000
+ 160 -33.33615 1.00000 -33.33615 1.00000
+ 161 -33.33117 1.00000 -33.33117 1.00000
+ 162 -33.31992 1.00000 -33.31992 1.00000
+ 163 -33.31866 1.00000 -33.31866 1.00000
+ 164 -33.31013 1.00000 -33.31013 1.00000
+ 165 -33.30562 1.00000 -33.30562 1.00000
+ 166 -33.30291 1.00000 -33.30291 1.00000
+ 167 -33.30068 1.00000 -33.30068 1.00000
+ 168 -33.29516 1.00000 -33.29516 1.00000
+ 169 -33.28078 1.00000 -33.28078 1.00000
+ 170 -33.27484 1.00000 -33.27484 1.00000
+ 171 -33.27197 1.00000 -33.27197 1.00000
+ 172 -33.26507 1.00000 -33.26507 1.00000
+ 173 -33.25613 1.00000 -33.25613 1.00000
+ 174 -33.24411 1.00000 -33.24411 1.00000
+ 175 -33.23026 1.00000 -33.23026 1.00000
+ 176 -33.22328 1.00000 -33.22328 1.00000
+ 177 -33.21272 1.00000 -33.21272 1.00000
+ 178 -33.21269 1.00000 -33.21269 1.00000
+ 179 -33.20620 1.00000 -33.20620 1.00000
+ 180 -33.20580 1.00000 -33.20580 1.00000
+ 181 -33.16343 1.00000 -33.16343 1.00000
+ 182 -33.15457 1.00000 -33.15457 1.00000
+ 183 -33.13696 1.00000 -33.13696 1.00000
+ 184 -33.13680 1.00000 -33.13680 1.00000
+ 185 -33.11192 1.00000 -33.11192 1.00000
+ 186 -33.10067 1.00000 -33.10067 1.00000
+ 187 -33.09326 1.00000 -33.09326 1.00000
+ 188 -33.08690 1.00000 -33.08690 1.00000
+ 189 -33.07166 1.00000 -33.07166 1.00000
+ 190 -33.03429 1.00000 -33.03429 1.00000
+ 191 -33.00810 1.00000 -33.00810 1.00000
+ 192 -14.46014 1.00000 -14.46014 1.00000
+ 193 -13.99525 1.00000 -13.99525 1.00000
+ 194 -13.96135 1.00000 -13.96135 1.00000
+ 195 -13.93263 1.00000 -13.93263 1.00000
+ 196 -13.92408 1.00000 -13.92408 1.00000
+ 197 -13.91139 1.00000 -13.91139 1.00000
+ 198 -13.88126 1.00000 -13.88126 1.00000
+ 199 -13.83600 1.00000 -13.83600 1.00000
+ 200 -13.78608 1.00000 -13.78608 1.00000
+ 201 -13.75918 1.00000 -13.75918 1.00000
+ 202 -13.72929 1.00000 -13.72929 1.00000
+ 203 -13.66260 1.00000 -13.66260 1.00000
+ 204 -13.64464 1.00000 -13.64464 1.00000
+ 205 -13.60740 1.00000 -13.60740 1.00000
+ 206 -13.57481 1.00000 -13.57481 1.00000
+ 207 -13.52769 1.00000 -13.52769 1.00000
+ 208 -13.51158 1.00000 -13.51158 1.00000
+ 209 -13.48227 1.00000 -13.48227 1.00000
+ 210 -13.47181 1.00000 -13.47181 1.00000
+ 211 -13.43992 1.00000 -13.43992 1.00000
+ 212 -13.43870 1.00000 -13.43870 1.00000
+ 213 -13.41142 1.00000 -13.41142 1.00000
+ 214 -13.40779 1.00000 -13.40779 1.00000
+ 215 -13.40671 1.00000 -13.40671 1.00000
+ 216 -13.39375 1.00000 -13.39375 1.00000
+ 217 -13.38321 1.00000 -13.38321 1.00000
+ 218 -13.36865 1.00000 -13.36865 1.00000
+ 219 -13.35502 1.00000 -13.35502 1.00000
+ 220 -13.34382 1.00000 -13.34382 1.00000
+ 221 -13.32541 1.00000 -13.32541 1.00000
+ 222 -13.31424 1.00000 -13.31424 1.00000
+ 223 -13.30985 1.00000 -13.30985 1.00000
+ 224 -13.28120 1.00000 -13.28120 1.00000
+ 225 -13.28009 1.00000 -13.28009 1.00000
+ 226 -13.27865 1.00000 -13.27865 1.00000
+ 227 -13.23623 1.00000 -13.23623 1.00000
+ 228 -13.22331 1.00000 -13.22331 1.00000
+ 229 -13.21096 1.00000 -13.21096 1.00000
+ 230 -13.20988 1.00000 -13.20988 1.00000
+ 231 -13.19638 1.00000 -13.19638 1.00000
+ 232 -13.14577 1.00000 -13.14577 1.00000
+ 233 -13.13506 1.00000 -13.13506 1.00000
+ 234 -13.13304 1.00000 -13.13304 1.00000
+ 235 -13.10577 1.00000 -13.10577 1.00000
+ 236 -12.60515 1.00000 -12.60515 1.00000
+ 237 -12.25274 1.00000 -12.25274 1.00000
+ 238 -12.19087 1.00000 -12.19087 1.00000
+ 239 -12.15848 1.00000 -12.15848 1.00000
+ 240 -11.15282 1.00000 -11.15282 1.00000
+ 241 0.37537 1.00000 0.37537 1.00000
+ 242 0.37823 1.00000 0.37823 1.00000
+ 243 0.38178 1.00000 0.38178 1.00000
+ 244 0.39146 1.00000 0.39146 1.00000
+ 245 0.84782 1.00000 0.84782 1.00000
+ 246 0.86295 1.00000 0.86295 1.00000
+ 247 0.92507 1.00000 0.92507 1.00000
+ 248 1.20409 1.00000 1.20409 1.00000
+ 249 1.27635 1.00000 1.27635 1.00000
+ 250 1.27988 1.00000 1.27988 1.00000
+ 251 1.31517 1.00000 1.31517 1.00000
+ 252 1.36582 1.00000 1.36582 1.00000
+ 253 1.40259 1.00000 1.40259 1.00000
+ 254 1.43179 1.00000 1.43179 1.00000
+ 255 1.43753 1.00000 1.43753 1.00000
+ 256 1.45289 1.00000 1.45289 1.00000
+ 257 1.47483 1.00000 1.47483 1.00000
+ 258 1.49458 1.00000 1.49458 1.00000
+ 259 1.50735 1.00000 1.50735 1.00000
+ 260 1.51808 1.00000 1.51808 1.00000
+ 261 1.53445 1.00000 1.53445 1.00000
+ 262 1.55343 1.00000 1.55343 1.00000
+ 263 1.58494 1.00000 1.58494 1.00000
+ 264 1.60824 1.00000 1.60824 1.00000
+ 265 1.63801 1.00000 1.63801 1.00000
+ 266 1.66975 1.00000 1.66975 1.00000
+ 267 1.68962 1.00000 1.68962 1.00000
+ 268 1.73969 1.00000 1.73969 1.00000
+ 269 1.76881 1.00000 1.76881 1.00000
+ 270 1.83107 1.00000 1.83107 1.00000
+ 271 1.83414 1.00000 1.83414 1.00000
+ 272 1.84036 1.00000 1.84036 1.00000
+ 273 1.89623 1.00000 1.89623 1.00000
+ 274 1.95987 1.00000 1.95987 1.00000
+ 275 2.05447 1.00000 2.05447 1.00000
+ 276 2.09465 1.00000 2.09465 1.00000
+ 277 2.10557 1.00000 2.10557 1.00000
+ 278 2.17946 1.00000 2.17946 1.00000
+ 279 2.18377 1.00000 2.18377 1.00000
+ 280 2.23527 1.00000 2.23527 1.00000
+ 281 2.35397 1.00000 2.35397 1.00000
+ 282 2.40873 1.00000 2.40873 1.00000
+ 283 2.41158 1.00000 2.41158 1.00000
+ 284 2.44114 1.00000 2.44114 1.00000
+ 285 2.46952 1.00000 2.46952 1.00000
+ 286 2.48129 1.00000 2.48129 1.00000
+ 287 2.57350 1.00000 2.57350 1.00000
+ 288 2.58582 1.00000 2.58582 1.00000
+ 289 2.62812 1.00000 2.62812 1.00000
+ 290 2.64231 1.00000 2.64231 1.00000
+ 291 2.66962 1.00000 2.66962 1.00000
+ 292 2.67256 1.00000 2.67256 1.00000
+ 293 2.71768 1.00000 2.71768 1.00000
+ 294 2.82304 1.00000 2.82304 1.00000
+ 295 2.82575 1.00000 2.82575 1.00000
+ 296 2.88723 1.00000 2.88723 1.00000
+ 297 2.90198 1.00000 2.90198 1.00000
+ 298 3.00571 1.00000 3.00571 1.00000
+ 299 3.09887 1.00000 3.09887 1.00000
+ 300 3.10823 1.00000 3.10823 1.00000
+ 301 3.18694 1.00000 3.18694 1.00000
+ 302 3.24229 1.00000 3.24229 1.00000
+ 303 3.24930 1.00000 3.24930 1.00000
+ 304 3.35254 1.00000 3.35254 1.00000
+ 305 3.43344 1.00000 3.43344 1.00000
+ 306 3.48661 1.00000 3.48661 1.00000
+ 307 3.52981 1.00000 3.52981 1.00000
+ 308 3.55907 1.00000 3.55907 1.00000
+ 309 3.61446 1.00000 3.61446 1.00000
+ 310 3.64376 1.00000 3.64376 1.00000
+ 311 3.96261 1.00000 3.96261 1.00000
+ 312 3.98484 1.00000 3.98484 1.00000
+ 313 3.99500 1.00000 3.99500 1.00000
+ 314 4.00641 1.00000 4.00641 1.00000
+ 315 4.01741 1.00000 4.01741 1.00000
+ 316 4.03489 1.00000 4.03489 1.00000
+ 317 4.03933 1.00000 4.03933 1.00000
+ 318 4.07236 1.00000 4.07236 1.00000
+ 319 4.08789 1.00000 4.08789 1.00000
+ 320 4.11070 1.00000 4.11070 1.00000
+ 321 4.12852 1.00000 4.12852 1.00000
+ 322 4.15624 1.00000 4.15624 1.00000
+ 323 4.16598 1.00000 4.16598 1.00000
+ 324 4.20242 1.00000 4.20242 1.00000
+ 325 4.21031 1.00000 4.21031 1.00000
+ 326 4.22027 1.00000 4.22027 1.00000
+ 327 4.23543 1.00000 4.23543 1.00000
+ 328 4.25578 1.00000 4.25578 1.00000
+ 329 4.27363 1.00000 4.27363 1.00000
+ 330 4.28374 1.00000 4.28374 1.00000
+ 331 4.28572 1.00000 4.28572 1.00000
+ 332 4.30075 1.00000 4.30075 1.00000
+ 333 4.31425 1.00000 4.31425 1.00000
+ 334 4.32000 1.00000 4.32000 1.00000
+ 335 4.35593 1.00000 4.35593 1.00000
+ 336 4.37097 1.00000 4.37097 1.00000
+ 337 4.40114 1.00000 4.40114 1.00000
+ 338 4.40332 1.00000 4.40332 1.00000
+ 339 4.44323 1.00000 4.44323 1.00000
+ 340 4.46037 1.00000 4.46037 1.00000
+ 341 4.48970 1.00000 4.48970 1.00000
+ 342 4.52140 1.00000 4.52140 1.00000
+ 343 4.52786 1.00000 4.52786 1.00000
+ 344 4.52929 1.00000 4.52929 1.00000
+ 345 4.53973 1.00000 4.53973 1.00000
+ 346 4.55913 1.00000 4.55913 1.00000
+ 347 4.56657 1.00000 4.56657 1.00000
+ 348 4.58632 1.00000 4.58632 1.00000
+ 349 4.59135 1.00000 4.59135 1.00000
+ 350 4.62853 1.00000 4.62853 1.00000
+ 351 4.64425 1.00000 4.64425 1.00000
+ 352 4.66108 1.00000 4.66108 1.00000
+ 353 4.66354 1.00000 4.66354 1.00000
+ 354 4.70847 1.00000 4.70847 1.00000
+ 355 4.71695 1.00000 4.71695 1.00000
+ 356 4.75760 1.00000 4.75760 1.00000
+ 357 4.75885 1.00000 4.75885 1.00000
+ 358 4.76469 1.00000 4.76469 1.00000
+ 359 4.80840 1.00000 4.80840 1.00000
+ 360 4.81591 1.00000 4.81591 1.00000
+ 361 4.84454 1.00000 4.84454 1.00000
+ 362 4.84489 1.00000 4.84489 1.00000
+ 363 4.85598 1.00000 4.85598 1.00000
+ 364 4.85975 1.00000 4.85975 1.00000
+ 365 4.90581 1.00000 4.90581 1.00000
+ 366 4.95629 1.00000 4.95629 1.00000
+ 367 4.97799 1.00000 4.97799 1.00000
+ 368 5.03258 1.00000 5.03258 1.00000
+ 369 5.06629 1.00000 5.06629 1.00000
+ 370 5.07271 1.00000 5.07271 1.00000
+ 371 5.08296 1.00000 5.08296 1.00000
+ 372 5.13231 1.00000 5.13231 1.00000
+ 373 5.18910 1.00000 5.18910 1.00000
+ 374 5.23098 1.00000 5.23098 1.00000
+ 375 5.28500 1.00000 5.28500 1.00000
+ 376 5.30067 1.00000 5.30067 1.00000
+ 377 5.38403 1.00000 5.38403 1.00000
+ 378 5.43884 1.00000 5.43884 1.00000
+ 379 5.49224 1.00000 5.49224 1.00000
+ 380 5.56678 1.00000 5.56678 1.00000
+ 381 5.62229 1.00000 5.62229 1.00000
+ 382 5.66685 1.00000 5.66685 1.00000
+ 383 5.68400 1.00000 5.68400 1.00000
+ 384 5.72509 1.00000 5.72509 1.00000
+ 385 7.38993 0.99993 7.38993 0.99993
+ 386 7.58481 0.99948 7.58481 0.99948
+ 387 7.79319 0.99583 7.79319 0.99583
+ 388 8.87477 0.00477 8.87477 0.00477
+ 389 11.71464 0.00000 11.71464 0.00000
+ 390 11.93361 0.00000 11.93361 0.00000
+ 391 12.43959 0.00000 12.43959 0.00000
+ 392 12.51708 0.00000 12.51708 0.00000
+ 393 12.53156 0.00000 12.53156 0.00000
+ 394 12.56258 0.00000 12.56258 0.00000
+ 395 12.58960 0.00000 12.58960 0.00000
+ 396 12.62406 0.00000 12.62406 0.00000
+ 397 12.62637 0.00000 12.62637 0.00000
+ 398 12.77317 0.00000 12.77317 0.00000
+ 399 12.79150 0.00000 12.79150 0.00000
+ 400 12.99887 0.00000 12.99887 0.00000
+ 401 13.15974 0.00000 13.15974 0.00000
+ 402 13.24887 0.00000 13.24887 0.00000
+ 403 13.25945 0.00000 13.25945 0.00000
+ 404 13.40377 0.00000 13.40377 0.00000
+ 405 13.93341 0.00000 13.93341 0.00000
+ 406 14.06394 0.00000 14.06394 0.00000
+ 407 14.07406 0.00000 14.07406 0.00000
+ 408 14.12075 0.00000 14.12075 0.00000
+ 409 14.20445 0.00000 14.20445 0.00000
+ 410 14.22245 0.00000 14.22245 0.00000
+ 411 14.39187 0.00000 14.39187 0.00000
+ 412 14.46918 0.00000 14.46918 0.00000
+ 413 14.52042 0.00000 14.52042 0.00000
+ 414 14.58242 0.00000 14.58242 0.00000
+ 415 14.61506 0.00000 14.61506 0.00000
+ 416 14.66113 0.00000 14.66113 0.00000
+ 417 14.82878 0.00000 14.82878 0.00000
+ 418 14.89778 0.00000 14.89778 0.00000
+ 419 14.92840 0.00000 14.92840 0.00000
+ 420 15.02132 0.00000 15.02132 0.00000
+ 421 15.03828 0.00000 15.03828 0.00000
+ 422 15.13730 0.00000 15.13730 0.00000
+ 423 15.14110 0.00000 15.14110 0.00000
+ 424 15.19553 0.00000 15.19553 0.00000
+ 425 15.26261 0.00000 15.26261 0.00000
+ 426 15.26917 0.00000 15.26917 0.00000
+ 427 15.42257 0.00000 15.42257 0.00000
+ 428 15.44102 0.00000 15.44102 0.00000
+ 429 15.52238 0.00000 15.52238 0.00000
+ 430 15.57424 0.00000 15.57424 0.00000
+ 431 15.64745 0.00000 15.64745 0.00000
+ 432 15.65414 0.00000 15.65414 0.00000
+ 433 15.69699 0.00000 15.69699 0.00000
+ 434 15.74737 0.00000 15.74737 0.00000
+ 435 15.82845 0.00000 15.82845 0.00000
+ 436 15.92726 0.00000 15.92726 0.00000
+ 437 15.93996 0.00000 15.93996 0.00000
+ 438 15.99901 0.00000 15.99901 0.00000
+ 439 16.21780 0.00000 16.21780 0.00000
+ 440 16.32172 0.00000 16.32172 0.00000
+ 441 16.34416 0.00000 16.34416 0.00000
+ 442 16.38774 0.00000 16.38774 0.00000
+ 443 16.50080 0.00000 16.50080 0.00000
+ 444 16.51028 0.00000 16.51028 0.00000
+ 445 16.55400 0.00000 16.55400 0.00000
+ 446 16.68450 0.00000 16.68450 0.00000
+ 447 16.68965 0.00000 16.68965 0.00000
+ 448 16.74885 0.00000 16.74885 0.00000
+ 449 16.79985 0.00000 16.79985 0.00000
+ 450 16.83085 0.00000 16.83085 0.00000
+ 451 16.86284 0.00000 16.86284 0.00000
+ 452 16.90135 0.00000 16.90135 0.00000
+ 453 16.98418 0.00000 16.98418 0.00000
+ 454 17.02566 0.00000 17.02566 0.00000
+ 455 17.04170 0.00000 17.04170 0.00000
+ 456 17.06627 0.00000 17.06627 0.00000
+ 457 17.08929 0.00000 17.08929 0.00000
+ 458 17.12885 0.00000 17.12885 0.00000
+ 459 17.15816 0.00000 17.15816 0.00000
+ 460 17.20333 0.00000 17.20333 0.00000
+ 461 17.23764 0.00000 17.23764 0.00000
+ 462 17.32676 0.00000 17.32676 0.00000
+ 463 17.33920 0.00000 17.33920 0.00000
+ 464 17.36209 0.00000 17.36209 0.00000
+ 465 17.41879 0.00000 17.41879 0.00000
+ 466 17.41973 0.00000 17.41973 0.00000
+ 467 17.48516 0.00000 17.48516 0.00000
+ 468 17.55800 0.00000 17.55800 0.00000
+ 469 17.63688 0.00000 17.63688 0.00000
+
+Fermi level: 8.34068
+
+Gap: 1.082 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01529 -0.03407 0.02850
+ 1 Mg -0.01501 0.02596 -0.02074
+ 2 Mg -0.00566 0.04217 -0.06649
+ 3 Mg -0.01601 -0.07497 0.05128
+ 4 Mg 0.01094 -0.03342 0.05592
+ 5 Mg -0.04128 -0.00337 0.04875
+ 6 Mg 0.02401 0.06173 0.06569
+ 7 Mg -0.04008 0.11266 0.02582
+ 8 Mg -0.00538 0.02766 0.01663
+ 9 Mg -0.12568 0.06217 0.02239
+ 10 Mg 0.00976 0.04266 0.15610
+ 11 Mg 0.07367 -0.17503 0.08343
+ 12 Mg 0.01149 -0.05444 0.10034
+ 13 Mg -0.05463 -0.13111 -0.04961
+ 14 Mg 0.04765 -0.02724 0.03552
+ 15 Mg 0.12916 -0.04003 0.22090
+ 16 Mg -0.13656 0.04816 0.00030
+ 17 Mg 0.01497 -0.03575 0.00601
+ 18 Mg 0.01644 0.12527 -0.00373
+ 19 Mg -0.01540 0.02772 -0.02350
+ 20 Mg 0.06881 0.09373 -0.08638
+ 21 Mg -0.01564 0.05474 -0.00790
+ 22 Mg -0.11423 0.12588 -0.12521
+ 23 Mg 0.12491 -0.03232 0.00363
+ 24 Mg 0.09101 -0.04284 0.05752
+ 25 Mg -0.07072 0.12598 -0.08411
+ 26 Mg 0.02407 -0.02745 -0.01165
+ 27 Mg 0.06284 0.01213 -0.00765
+ 28 Mg 0.05548 0.07982 -0.10668
+ 29 Mg -0.01145 0.02415 -0.02098
+ 30 Mg 0.00770 0.02986 0.01035
+ 31 Mg -0.02025 0.00038 0.00446
+ 32 Mg -0.09280 0.03118 0.00333
+ 33 Mg 0.10736 0.05983 0.10003
+ 34 Mg -0.07225 0.13476 -0.15033
+ 35 Mg 0.06895 -0.06061 0.00252
+ 36 Mg 0.01529 -0.11792 -0.08730
+ 37 Mg -0.04972 -0.00790 -0.08700
+ 38 Mg 0.02135 -0.03432 0.02444
+ 39 Mg -0.01630 -0.03265 0.01116
+ 40 Mg 0.01962 0.00713 -0.01563
+ 41 Mg 0.00564 -0.03753 0.01333
+ 42 Mg -0.06311 0.03324 -0.03272
+ 43 Mg 0.04945 0.05439 -0.07206
+ 44 Mg -0.04425 -0.00639 -0.09049
+ 45 Mg -0.05522 -0.06198 0.10144
+ 46 Mg 0.01236 -0.00576 0.02248
+ 47 Mg -0.03752 0.01781 -0.06093
+ 48 O 0.00932 0.02234 0.02466
+ 49 O 0.05504 -0.06322 -0.00911
+ 50 O -0.09096 0.00845 0.00646
+ 51 O -0.05057 0.04392 -0.00521
+ 52 O 0.02465 -0.02626 -0.00058
+ 53 O -0.12442 -0.09236 0.03353
+ 54 O 0.05846 0.03444 -0.00136
+ 55 O 0.00261 0.01560 0.00041
+ 56 O 0.02630 0.03560 -0.01600
+ 57 O 0.00718 0.01826 -0.07075
+ 58 O 0.18760 -0.10679 -0.01708
+ 59 O -0.09338 0.03965 -0.03484
+ 60 O 0.03046 0.17919 0.11426
+ 61 O 0.04059 0.02886 0.10109
+ 62 O -0.01144 -0.00634 0.06686
+ 63 O 0.11150 -0.05131 -0.09671
+ 64 O 0.02008 -0.07030 0.01202
+ 65 O -0.01547 -0.04907 0.05549
+ 66 O 0.01532 0.00303 0.02638
+ 67 O -0.03850 0.02573 0.01896
+ 68 O -0.00406 -0.00985 -0.01683
+ 69 O -0.08496 -0.14933 0.13322
+ 70 O -0.00808 0.06865 0.00239
+ 71 O -0.10693 0.01817 0.09623
+ 72 O -0.11662 -0.01176 -0.00102
+ 73 O 0.05264 0.02758 0.09746
+ 74 O 0.00391 -0.02297 0.00035
+ 75 O 0.06523 0.03062 -0.08633
+ 76 O -0.03800 0.01756 0.05278
+ 77 O 0.06090 -0.03780 0.01217
+ 78 O 0.04657 0.03187 -0.06743
+ 79 O -0.06355 0.00438 -0.03565
+ 80 O -0.05718 -0.07870 -0.00853
+ 81 O 0.05340 0.01635 0.00158
+ 82 O 0.00525 0.05876 -0.08759
+ 83 O 0.12463 0.05649 -0.03330
+ 84 O -0.00867 -0.03218 0.01871
+ 85 O 0.06329 0.00584 0.02456
+ 86 O -0.05597 -0.01428 0.03100
+ 87 O -0.02221 -0.07595 0.03246
+ 88 O -0.11971 -0.00082 0.01516
+ 89 O 0.03409 -0.06050 -0.06228
+ 90 O 0.01435 0.00364 0.02215
+ 91 O 0.00840 0.05376 -0.03804
+ 92 O -0.03555 0.00121 0.04831
+ 93 O 0.05639 0.00658 -0.02806
+ 94 O 0.05836 0.01890 -0.09677
+ 95 O 0.00165 0.02691 0.02112
+ 96 O -0.10016 -0.10309 -0.21479
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MgOO O OMO O
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg Mg MgOMgg MO Mg
+ MOMg MO O
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.298336 0.191256 7.836556 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.598467 -2.116947 7.123221 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157425 5.269276 7.819268 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437545 2.931552 7.060391 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.906217 0.108655 7.840294 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.694219 0.567068 6.407310 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.590487 -2.260174 7.114622 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.036743 -1.856647 5.703783 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.650589 -1.268444 4.291668 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.037325 5.198988 7.869470 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.664922 5.667678 6.394789 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.787769 2.862888 7.233061 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.765481 3.239411 5.692509 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.821504 3.825808 4.285656 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.431966 0.534910 6.446173 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.912488 0.797306 5.015038 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.694688 1.407092 3.577654 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.150782 -1.731490 5.698928 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.629142 -1.407728 4.229675 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007299 -0.824720 2.853689 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.598302 5.632397 6.455821 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.042513 6.071577 4.899433 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.702489 6.644036 3.549291 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.222397 3.328658 5.735110 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.691073 3.652873 4.336268 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.909659 4.316530 2.787089 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.978345 1.059763 5.006446 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.427005 1.431411 3.579694 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.870746 1.839177 2.159664 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.153783 -0.807006 2.842897 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.621199 -0.378188 1.380790 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.001883 0.050475 -0.014803 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.096300 6.098612 4.978957 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.610631 6.559178 3.481540 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.019447 7.105024 2.046702 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.239194 4.227570 2.822023 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.743195 4.710257 1.396125 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.803231 5.114231 0.054296 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.010656 1.933857 2.146445 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.461824 2.376508 0.703378 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.703431 -0.390602 1.426232 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.161032 0.013540 0.000710 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.137224 7.007884 2.134673 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.603026 7.420174 0.662766 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.879956 4.667877 1.505110 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.368067 5.095656 -0.037469 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.602794 2.313814 0.726543 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.730261 7.467483 0.728137 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.032757 4.291735 4.374703 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.290940 -0.149507 4.661774 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.266628 7.747169 3.897786 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.387857 4.893869 4.613885 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.104139 2.636339 3.929629 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.922714 -0.308892 4.706361 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.824584 0.352107 3.227257 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.909826 7.730333 3.848667 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.807965 8.236681 2.484031 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.295260 8.612632 1.068019 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.153819 5.203346 4.622629 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.846638 5.397781 3.190814 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.097572 2.063968 3.923023 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.735440 3.020421 2.502347 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.197316 3.508583 1.054778 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.854791 0.158387 3.171633 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.900383 0.720689 1.711395 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.882478 1.171298 0.353083 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.827755 8.270154 2.378477 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.860353 8.683725 1.024789 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.738386 6.456527 8.243763 ( 0.0000, 0.0000, 0.0000)
+ 69 O 1.002384 5.737543 2.878953 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.741076 5.927722 1.786388 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.078147 6.222408 0.491517 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.580997 3.024969 2.478992 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.016857 3.459434 1.069422 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.631974 1.281434 8.274495 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.323693 0.807436 1.769990 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.743695 1.235451 0.337447 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.287176 -1.011378 7.479051 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.444357 6.443928 8.156097 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.285665 6.869140 6.767832 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.785870 7.203146 5.329465 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.512028 5.842404 1.655606 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.924597 6.310955 0.215588 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.520886 4.049283 7.598599 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.547009 1.342937 8.154455 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.114720 1.752716 6.794068 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.576744 2.061565 5.419065 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.828135 -1.013125 7.488936 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.479746 -0.510379 6.077551 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.883644 6.751848 6.804058 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.621473 7.349861 5.388111 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.694732 4.034740 7.423448 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.449673 4.497853 6.049466 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.091444 1.642585 6.790189 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.590673 2.152921 5.333697 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.757908 -0.754483 6.064403 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.078540 4.437919 6.429710 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:15:04 100.797431 -2.92 +0.0000
+iter: 2 18:15:09 100.795822 -3.93 -3.33 +0.0000
+iter: 3 18:15:14 100.795822c -4.94 -3.33 -0.0000
+iter: 4 18:15:19 100.797734c -5.06 -3.34 -0.0000
+iter: 5 18:15:24 100.797841c -5.31 -3.74 +0.0000
+iter: 6 18:15:29 100.797436c -5.40 -3.93 +0.0000
+iter: 7 18:15:34 100.797752c -6.11 -4.05c +0.0000
+iter: 8 18:15:39 100.797765c -6.87 -4.33c +0.0000
+iter: 9 18:15:44 100.797703c -7.02 -4.56c -0.0000
+iter: 10 18:15:49 100.797734c -7.66c -4.89c -0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-9.427013, -4.201062, 3.116526) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1195.398929
+Potential: +1839.610503
+External: +0.000000
+XC: -552.860791
+Entropy (-ST): -0.013741
+Local: +9.453821
+SIC: +0.000000
+--------------------------
+Free energy: +100.790863
+Extrapolated: +100.797734
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.08043 1.00000 -67.08043 1.00000
+ 1 -66.99886 1.00000 -66.99886 1.00000
+ 2 -66.99384 1.00000 -66.99384 1.00000
+ 3 -66.98223 1.00000 -66.98223 1.00000
+ 4 -66.97416 1.00000 -66.97416 1.00000
+ 5 -66.97093 1.00000 -66.97093 1.00000
+ 6 -66.96838 1.00000 -66.96838 1.00000
+ 7 -66.96687 1.00000 -66.96687 1.00000
+ 8 -66.96217 1.00000 -66.96217 1.00000
+ 9 -66.94518 1.00000 -66.94518 1.00000
+ 10 -66.94339 1.00000 -66.94339 1.00000
+ 11 -66.94212 1.00000 -66.94212 1.00000
+ 12 -66.93596 1.00000 -66.93596 1.00000
+ 13 -66.92190 1.00000 -66.92190 1.00000
+ 14 -66.91928 1.00000 -66.91928 1.00000
+ 15 -66.91856 1.00000 -66.91856 1.00000
+ 16 -66.85888 1.00000 -66.85888 1.00000
+ 17 -66.84942 1.00000 -66.84942 1.00000
+ 18 -66.84391 1.00000 -66.84391 1.00000
+ 19 -66.84304 1.00000 -66.84304 1.00000
+ 20 -66.84244 1.00000 -66.84244 1.00000
+ 21 -66.83760 1.00000 -66.83760 1.00000
+ 22 -66.83567 1.00000 -66.83567 1.00000
+ 23 -66.82993 1.00000 -66.82993 1.00000
+ 24 -66.82398 1.00000 -66.82398 1.00000
+ 25 -66.82018 1.00000 -66.82018 1.00000
+ 26 -66.79870 1.00000 -66.79870 1.00000
+ 27 -66.79715 1.00000 -66.79715 1.00000
+ 28 -66.77529 1.00000 -66.77529 1.00000
+ 29 -66.76653 1.00000 -66.76653 1.00000
+ 30 -66.73299 1.00000 -66.73299 1.00000
+ 31 -66.72861 1.00000 -66.72861 1.00000
+ 32 -66.71780 1.00000 -66.71780 1.00000
+ 33 -66.71481 1.00000 -66.71481 1.00000
+ 34 -66.71405 1.00000 -66.71405 1.00000
+ 35 -66.71077 1.00000 -66.71077 1.00000
+ 36 -66.61306 1.00000 -66.61306 1.00000
+ 37 -66.60668 1.00000 -66.60668 1.00000
+ 38 -66.57962 1.00000 -66.57962 1.00000
+ 39 -66.57505 1.00000 -66.57505 1.00000
+ 40 -66.54572 1.00000 -66.54572 1.00000
+ 41 -66.52903 1.00000 -66.52903 1.00000
+ 42 -66.50029 1.00000 -66.50029 1.00000
+ 43 -66.45992 1.00000 -66.45992 1.00000
+ 44 -66.44219 1.00000 -66.44219 1.00000
+ 45 -66.36641 1.00000 -66.36641 1.00000
+ 46 -66.32800 1.00000 -66.32800 1.00000
+ 47 -66.32106 1.00000 -66.32106 1.00000
+ 48 -33.83811 1.00000 -33.83811 1.00000
+ 49 -33.80743 1.00000 -33.80743 1.00000
+ 50 -33.80715 1.00000 -33.80715 1.00000
+ 51 -33.75820 1.00000 -33.75820 1.00000
+ 52 -33.75215 1.00000 -33.75215 1.00000
+ 53 -33.74870 1.00000 -33.74870 1.00000
+ 54 -33.74130 1.00000 -33.74130 1.00000
+ 55 -33.73811 1.00000 -33.73811 1.00000
+ 56 -33.73394 1.00000 -33.73394 1.00000
+ 57 -33.73070 1.00000 -33.73070 1.00000
+ 58 -33.72939 1.00000 -33.72939 1.00000
+ 59 -33.72645 1.00000 -33.72645 1.00000
+ 60 -33.72214 1.00000 -33.72214 1.00000
+ 61 -33.72179 1.00000 -33.72179 1.00000
+ 62 -33.71918 1.00000 -33.71918 1.00000
+ 63 -33.71577 1.00000 -33.71577 1.00000
+ 64 -33.71517 1.00000 -33.71517 1.00000
+ 65 -33.71176 1.00000 -33.71176 1.00000
+ 66 -33.71025 1.00000 -33.71025 1.00000
+ 67 -33.70752 1.00000 -33.70752 1.00000
+ 68 -33.70470 1.00000 -33.70470 1.00000
+ 69 -33.70083 1.00000 -33.70083 1.00000
+ 70 -33.69978 1.00000 -33.69978 1.00000
+ 71 -33.69592 1.00000 -33.69592 1.00000
+ 72 -33.69307 1.00000 -33.69307 1.00000
+ 73 -33.69171 1.00000 -33.69171 1.00000
+ 74 -33.69061 1.00000 -33.69061 1.00000
+ 75 -33.68818 1.00000 -33.68818 1.00000
+ 76 -33.68709 1.00000 -33.68709 1.00000
+ 77 -33.68518 1.00000 -33.68518 1.00000
+ 78 -33.68357 1.00000 -33.68357 1.00000
+ 79 -33.68191 1.00000 -33.68191 1.00000
+ 80 -33.67939 1.00000 -33.67939 1.00000
+ 81 -33.67647 1.00000 -33.67647 1.00000
+ 82 -33.67085 1.00000 -33.67085 1.00000
+ 83 -33.66951 1.00000 -33.66951 1.00000
+ 84 -33.66748 1.00000 -33.66748 1.00000
+ 85 -33.66559 1.00000 -33.66559 1.00000
+ 86 -33.66422 1.00000 -33.66422 1.00000
+ 87 -33.66176 1.00000 -33.66176 1.00000
+ 88 -33.65929 1.00000 -33.65929 1.00000
+ 89 -33.65683 1.00000 -33.65683 1.00000
+ 90 -33.65212 1.00000 -33.65212 1.00000
+ 91 -33.64915 1.00000 -33.64915 1.00000
+ 92 -33.64523 1.00000 -33.64523 1.00000
+ 93 -33.64130 1.00000 -33.64130 1.00000
+ 94 -33.63735 1.00000 -33.63735 1.00000
+ 95 -33.63702 1.00000 -33.63702 1.00000
+ 96 -33.61487 1.00000 -33.61487 1.00000
+ 97 -33.60653 1.00000 -33.60653 1.00000
+ 98 -33.59549 1.00000 -33.59549 1.00000
+ 99 -33.59525 1.00000 -33.59525 1.00000
+ 100 -33.59384 1.00000 -33.59384 1.00000
+ 101 -33.59219 1.00000 -33.59219 1.00000
+ 102 -33.59156 1.00000 -33.59156 1.00000
+ 103 -33.58924 1.00000 -33.58924 1.00000
+ 104 -33.58798 1.00000 -33.58798 1.00000
+ 105 -33.58492 1.00000 -33.58492 1.00000
+ 106 -33.58405 1.00000 -33.58405 1.00000
+ 107 -33.58324 1.00000 -33.58324 1.00000
+ 108 -33.58175 1.00000 -33.58175 1.00000
+ 109 -33.58053 1.00000 -33.58053 1.00000
+ 110 -33.57945 1.00000 -33.57945 1.00000
+ 111 -33.57665 1.00000 -33.57665 1.00000
+ 112 -33.57528 1.00000 -33.57528 1.00000
+ 113 -33.57343 1.00000 -33.57343 1.00000
+ 114 -33.57036 1.00000 -33.57036 1.00000
+ 115 -33.56821 1.00000 -33.56821 1.00000
+ 116 -33.56675 1.00000 -33.56675 1.00000
+ 117 -33.56293 1.00000 -33.56293 1.00000
+ 118 -33.56131 1.00000 -33.56131 1.00000
+ 119 -33.56073 1.00000 -33.56073 1.00000
+ 120 -33.55821 1.00000 -33.55821 1.00000
+ 121 -33.55755 1.00000 -33.55755 1.00000
+ 122 -33.55303 1.00000 -33.55303 1.00000
+ 123 -33.54808 1.00000 -33.54808 1.00000
+ 124 -33.54406 1.00000 -33.54406 1.00000
+ 125 -33.54138 1.00000 -33.54138 1.00000
+ 126 -33.53843 1.00000 -33.53843 1.00000
+ 127 -33.53534 1.00000 -33.53534 1.00000
+ 128 -33.53021 1.00000 -33.53021 1.00000
+ 129 -33.52923 1.00000 -33.52923 1.00000
+ 130 -33.52482 1.00000 -33.52482 1.00000
+ 131 -33.52031 1.00000 -33.52031 1.00000
+ 132 -33.51582 1.00000 -33.51582 1.00000
+ 133 -33.51410 1.00000 -33.51410 1.00000
+ 134 -33.50666 1.00000 -33.50666 1.00000
+ 135 -33.50032 1.00000 -33.50032 1.00000
+ 136 -33.49440 1.00000 -33.49440 1.00000
+ 137 -33.48535 1.00000 -33.48535 1.00000
+ 138 -33.47848 1.00000 -33.47848 1.00000
+ 139 -33.47562 1.00000 -33.47562 1.00000
+ 140 -33.47534 1.00000 -33.47534 1.00000
+ 141 -33.47461 1.00000 -33.47461 1.00000
+ 142 -33.47222 1.00000 -33.47222 1.00000
+ 143 -33.47141 1.00000 -33.47141 1.00000
+ 144 -33.47041 1.00000 -33.47041 1.00000
+ 145 -33.46782 1.00000 -33.46782 1.00000
+ 146 -33.46523 1.00000 -33.46523 1.00000
+ 147 -33.45731 1.00000 -33.45731 1.00000
+ 148 -33.44807 1.00000 -33.44807 1.00000
+ 149 -33.44572 1.00000 -33.44572 1.00000
+ 150 -33.44513 1.00000 -33.44513 1.00000
+ 151 -33.44050 1.00000 -33.44050 1.00000
+ 152 -33.42124 1.00000 -33.42124 1.00000
+ 153 -33.41364 1.00000 -33.41364 1.00000
+ 154 -33.41029 1.00000 -33.41029 1.00000
+ 155 -33.39628 1.00000 -33.39628 1.00000
+ 156 -33.37382 1.00000 -33.37382 1.00000
+ 157 -33.36153 1.00000 -33.36153 1.00000
+ 158 -33.35622 1.00000 -33.35622 1.00000
+ 159 -33.34962 1.00000 -33.34962 1.00000
+ 160 -33.34451 1.00000 -33.34451 1.00000
+ 161 -33.34027 1.00000 -33.34027 1.00000
+ 162 -33.32481 1.00000 -33.32481 1.00000
+ 163 -33.31622 1.00000 -33.31622 1.00000
+ 164 -33.31166 1.00000 -33.31166 1.00000
+ 165 -33.31055 1.00000 -33.31055 1.00000
+ 166 -33.29957 1.00000 -33.29957 1.00000
+ 167 -33.29376 1.00000 -33.29376 1.00000
+ 168 -33.29220 1.00000 -33.29220 1.00000
+ 169 -33.27778 1.00000 -33.27778 1.00000
+ 170 -33.27174 1.00000 -33.27174 1.00000
+ 171 -33.27053 1.00000 -33.27053 1.00000
+ 172 -33.26315 1.00000 -33.26315 1.00000
+ 173 -33.24379 1.00000 -33.24379 1.00000
+ 174 -33.23575 1.00000 -33.23575 1.00000
+ 175 -33.22022 1.00000 -33.22022 1.00000
+ 176 -33.21302 1.00000 -33.21302 1.00000
+ 177 -33.21267 1.00000 -33.21267 1.00000
+ 178 -33.19767 1.00000 -33.19767 1.00000
+ 179 -33.19693 1.00000 -33.19693 1.00000
+ 180 -33.18328 1.00000 -33.18328 1.00000
+ 181 -33.15927 1.00000 -33.15927 1.00000
+ 182 -33.13670 1.00000 -33.13670 1.00000
+ 183 -33.11754 1.00000 -33.11754 1.00000
+ 184 -33.11730 1.00000 -33.11730 1.00000
+ 185 -33.09319 1.00000 -33.09319 1.00000
+ 186 -33.08018 1.00000 -33.08018 1.00000
+ 187 -33.07321 1.00000 -33.07321 1.00000
+ 188 -33.06589 1.00000 -33.06589 1.00000
+ 189 -33.05227 1.00000 -33.05227 1.00000
+ 190 -33.01612 1.00000 -33.01612 1.00000
+ 191 -32.98811 1.00000 -32.98811 1.00000
+ 192 -14.46001 1.00000 -14.46001 1.00000
+ 193 -13.99478 1.00000 -13.99478 1.00000
+ 194 -13.95955 1.00000 -13.95955 1.00000
+ 195 -13.93441 1.00000 -13.93441 1.00000
+ 196 -13.92757 1.00000 -13.92757 1.00000
+ 197 -13.91121 1.00000 -13.91121 1.00000
+ 198 -13.87809 1.00000 -13.87809 1.00000
+ 199 -13.83145 1.00000 -13.83145 1.00000
+ 200 -13.78806 1.00000 -13.78806 1.00000
+ 201 -13.75956 1.00000 -13.75956 1.00000
+ 202 -13.72622 1.00000 -13.72622 1.00000
+ 203 -13.66327 1.00000 -13.66327 1.00000
+ 204 -13.64115 1.00000 -13.64115 1.00000
+ 205 -13.60756 1.00000 -13.60756 1.00000
+ 206 -13.57100 1.00000 -13.57100 1.00000
+ 207 -13.52682 1.00000 -13.52682 1.00000
+ 208 -13.51308 1.00000 -13.51308 1.00000
+ 209 -13.48017 1.00000 -13.48017 1.00000
+ 210 -13.47054 1.00000 -13.47054 1.00000
+ 211 -13.43918 1.00000 -13.43918 1.00000
+ 212 -13.43837 1.00000 -13.43837 1.00000
+ 213 -13.41082 1.00000 -13.41082 1.00000
+ 214 -13.40821 1.00000 -13.40821 1.00000
+ 215 -13.40645 1.00000 -13.40645 1.00000
+ 216 -13.39294 1.00000 -13.39294 1.00000
+ 217 -13.38107 1.00000 -13.38107 1.00000
+ 218 -13.36752 1.00000 -13.36752 1.00000
+ 219 -13.35322 1.00000 -13.35322 1.00000
+ 220 -13.34145 1.00000 -13.34145 1.00000
+ 221 -13.32056 1.00000 -13.32056 1.00000
+ 222 -13.31151 1.00000 -13.31151 1.00000
+ 223 -13.30968 1.00000 -13.30968 1.00000
+ 224 -13.28746 1.00000 -13.28746 1.00000
+ 225 -13.27990 1.00000 -13.27990 1.00000
+ 226 -13.27114 1.00000 -13.27114 1.00000
+ 227 -13.23532 1.00000 -13.23532 1.00000
+ 228 -13.22388 1.00000 -13.22388 1.00000
+ 229 -13.20888 1.00000 -13.20888 1.00000
+ 230 -13.20700 1.00000 -13.20700 1.00000
+ 231 -13.19464 1.00000 -13.19464 1.00000
+ 232 -13.14722 1.00000 -13.14722 1.00000
+ 233 -13.13787 1.00000 -13.13787 1.00000
+ 234 -13.13215 1.00000 -13.13215 1.00000
+ 235 -13.10484 1.00000 -13.10484 1.00000
+ 236 -12.61118 1.00000 -12.61118 1.00000
+ 237 -12.26067 1.00000 -12.26067 1.00000
+ 238 -12.19301 1.00000 -12.19301 1.00000
+ 239 -12.16090 1.00000 -12.16090 1.00000
+ 240 -11.14073 1.00000 -11.14073 1.00000
+ 241 0.37647 1.00000 0.37647 1.00000
+ 242 0.38040 1.00000 0.38040 1.00000
+ 243 0.38371 1.00000 0.38371 1.00000
+ 244 0.39313 1.00000 0.39313 1.00000
+ 245 0.84979 1.00000 0.84979 1.00000
+ 246 0.86419 1.00000 0.86419 1.00000
+ 247 0.92804 1.00000 0.92804 1.00000
+ 248 1.20559 1.00000 1.20559 1.00000
+ 249 1.28045 1.00000 1.28045 1.00000
+ 250 1.28257 1.00000 1.28257 1.00000
+ 251 1.30987 1.00000 1.30987 1.00000
+ 252 1.36615 1.00000 1.36615 1.00000
+ 253 1.40222 1.00000 1.40222 1.00000
+ 254 1.43238 1.00000 1.43238 1.00000
+ 255 1.43407 1.00000 1.43407 1.00000
+ 256 1.45209 1.00000 1.45209 1.00000
+ 257 1.47516 1.00000 1.47516 1.00000
+ 258 1.49754 1.00000 1.49754 1.00000
+ 259 1.51011 1.00000 1.51011 1.00000
+ 260 1.51892 1.00000 1.51892 1.00000
+ 261 1.53132 1.00000 1.53132 1.00000
+ 262 1.55279 1.00000 1.55279 1.00000
+ 263 1.58989 1.00000 1.58989 1.00000
+ 264 1.61222 1.00000 1.61222 1.00000
+ 265 1.64153 1.00000 1.64153 1.00000
+ 266 1.67363 1.00000 1.67363 1.00000
+ 267 1.69093 1.00000 1.69093 1.00000
+ 268 1.73783 1.00000 1.73783 1.00000
+ 269 1.76212 1.00000 1.76212 1.00000
+ 270 1.83035 1.00000 1.83035 1.00000
+ 271 1.83842 1.00000 1.83842 1.00000
+ 272 1.84417 1.00000 1.84417 1.00000
+ 273 1.89437 1.00000 1.89437 1.00000
+ 274 1.96166 1.00000 1.96166 1.00000
+ 275 2.05118 1.00000 2.05118 1.00000
+ 276 2.09623 1.00000 2.09623 1.00000
+ 277 2.10193 1.00000 2.10193 1.00000
+ 278 2.18007 1.00000 2.18007 1.00000
+ 279 2.18292 1.00000 2.18292 1.00000
+ 280 2.23496 1.00000 2.23496 1.00000
+ 281 2.35499 1.00000 2.35499 1.00000
+ 282 2.40953 1.00000 2.40953 1.00000
+ 283 2.41717 1.00000 2.41717 1.00000
+ 284 2.43865 1.00000 2.43865 1.00000
+ 285 2.47296 1.00000 2.47296 1.00000
+ 286 2.48389 1.00000 2.48389 1.00000
+ 287 2.57020 1.00000 2.57020 1.00000
+ 288 2.58126 1.00000 2.58126 1.00000
+ 289 2.63432 1.00000 2.63432 1.00000
+ 290 2.64191 1.00000 2.64191 1.00000
+ 291 2.66699 1.00000 2.66699 1.00000
+ 292 2.67546 1.00000 2.67546 1.00000
+ 293 2.71896 1.00000 2.71896 1.00000
+ 294 2.81956 1.00000 2.81956 1.00000
+ 295 2.82535 1.00000 2.82535 1.00000
+ 296 2.88982 1.00000 2.88982 1.00000
+ 297 2.90255 1.00000 2.90255 1.00000
+ 298 3.00316 1.00000 3.00316 1.00000
+ 299 3.10076 1.00000 3.10076 1.00000
+ 300 3.11015 1.00000 3.11015 1.00000
+ 301 3.18693 1.00000 3.18693 1.00000
+ 302 3.24816 1.00000 3.24816 1.00000
+ 303 3.25259 1.00000 3.25259 1.00000
+ 304 3.35714 1.00000 3.35714 1.00000
+ 305 3.43142 1.00000 3.43142 1.00000
+ 306 3.48671 1.00000 3.48671 1.00000
+ 307 3.53026 1.00000 3.53026 1.00000
+ 308 3.55946 1.00000 3.55946 1.00000
+ 309 3.60999 1.00000 3.60999 1.00000
+ 310 3.63870 1.00000 3.63870 1.00000
+ 311 3.95614 1.00000 3.95614 1.00000
+ 312 3.98007 1.00000 3.98007 1.00000
+ 313 3.99019 1.00000 3.99019 1.00000
+ 314 4.00182 1.00000 4.00182 1.00000
+ 315 4.01488 1.00000 4.01488 1.00000
+ 316 4.03405 1.00000 4.03405 1.00000
+ 317 4.03682 1.00000 4.03682 1.00000
+ 318 4.07387 1.00000 4.07387 1.00000
+ 319 4.08547 1.00000 4.08547 1.00000
+ 320 4.11302 1.00000 4.11302 1.00000
+ 321 4.12144 1.00000 4.12144 1.00000
+ 322 4.15812 1.00000 4.15812 1.00000
+ 323 4.16421 1.00000 4.16421 1.00000
+ 324 4.20113 1.00000 4.20113 1.00000
+ 325 4.20856 1.00000 4.20856 1.00000
+ 326 4.21966 1.00000 4.21966 1.00000
+ 327 4.23564 1.00000 4.23564 1.00000
+ 328 4.26140 1.00000 4.26140 1.00000
+ 329 4.27035 1.00000 4.27035 1.00000
+ 330 4.28570 1.00000 4.28570 1.00000
+ 331 4.28706 1.00000 4.28706 1.00000
+ 332 4.30548 1.00000 4.30548 1.00000
+ 333 4.31360 1.00000 4.31360 1.00000
+ 334 4.32059 1.00000 4.32059 1.00000
+ 335 4.35829 1.00000 4.35829 1.00000
+ 336 4.37398 1.00000 4.37398 1.00000
+ 337 4.40265 1.00000 4.40265 1.00000
+ 338 4.40328 1.00000 4.40328 1.00000
+ 339 4.44287 1.00000 4.44287 1.00000
+ 340 4.45790 1.00000 4.45790 1.00000
+ 341 4.49278 1.00000 4.49278 1.00000
+ 342 4.52003 1.00000 4.52003 1.00000
+ 343 4.52511 1.00000 4.52511 1.00000
+ 344 4.52974 1.00000 4.52974 1.00000
+ 345 4.53880 1.00000 4.53880 1.00000
+ 346 4.55977 1.00000 4.55977 1.00000
+ 347 4.56682 1.00000 4.56682 1.00000
+ 348 4.58702 1.00000 4.58702 1.00000
+ 349 4.59262 1.00000 4.59262 1.00000
+ 350 4.63391 1.00000 4.63391 1.00000
+ 351 4.64140 1.00000 4.64140 1.00000
+ 352 4.66210 1.00000 4.66210 1.00000
+ 353 4.66720 1.00000 4.66720 1.00000
+ 354 4.70808 1.00000 4.70808 1.00000
+ 355 4.71405 1.00000 4.71405 1.00000
+ 356 4.75379 1.00000 4.75379 1.00000
+ 357 4.75867 1.00000 4.75867 1.00000
+ 358 4.76466 1.00000 4.76466 1.00000
+ 359 4.80854 1.00000 4.80854 1.00000
+ 360 4.81518 1.00000 4.81518 1.00000
+ 361 4.84554 1.00000 4.84554 1.00000
+ 362 4.84591 1.00000 4.84591 1.00000
+ 363 4.85810 1.00000 4.85810 1.00000
+ 364 4.86093 1.00000 4.86093 1.00000
+ 365 4.90608 1.00000 4.90608 1.00000
+ 366 4.95941 1.00000 4.95941 1.00000
+ 367 4.98069 1.00000 4.98069 1.00000
+ 368 5.03106 1.00000 5.03106 1.00000
+ 369 5.06874 1.00000 5.06874 1.00000
+ 370 5.08026 1.00000 5.08026 1.00000
+ 371 5.08079 1.00000 5.08079 1.00000
+ 372 5.13318 1.00000 5.13318 1.00000
+ 373 5.18705 1.00000 5.18705 1.00000
+ 374 5.23480 1.00000 5.23480 1.00000
+ 375 5.28512 1.00000 5.28512 1.00000
+ 376 5.29786 1.00000 5.29786 1.00000
+ 377 5.38016 1.00000 5.38016 1.00000
+ 378 5.44048 1.00000 5.44048 1.00000
+ 379 5.47648 1.00000 5.47648 1.00000
+ 380 5.56672 1.00000 5.56672 1.00000
+ 381 5.61679 1.00000 5.61679 1.00000
+ 382 5.66227 1.00000 5.66227 1.00000
+ 383 5.67983 1.00000 5.67983 1.00000
+ 384 5.72812 1.00000 5.72812 1.00000
+ 385 7.38554 0.99994 7.38554 0.99994
+ 386 7.58929 0.99951 7.58929 0.99951
+ 387 7.81801 0.99520 7.81801 0.99520
+ 388 8.87374 0.00536 8.87374 0.00536
+ 389 11.71500 0.00000 11.71500 0.00000
+ 390 11.92784 0.00000 11.92784 0.00000
+ 391 12.43356 0.00000 12.43356 0.00000
+ 392 12.51811 0.00000 12.51811 0.00000
+ 393 12.53492 0.00000 12.53492 0.00000
+ 394 12.56065 0.00000 12.56065 0.00000
+ 395 12.59338 0.00000 12.59338 0.00000
+ 396 12.62445 0.00000 12.62445 0.00000
+ 397 12.63031 0.00000 12.63031 0.00000
+ 398 12.77280 0.00000 12.77280 0.00000
+ 399 12.78858 0.00000 12.78858 0.00000
+ 400 12.98944 0.00000 12.98944 0.00000
+ 401 13.15673 0.00000 13.15673 0.00000
+ 402 13.24809 0.00000 13.24809 0.00000
+ 403 13.25382 0.00000 13.25382 0.00000
+ 404 13.39101 0.00000 13.39101 0.00000
+ 405 13.92733 0.00000 13.92733 0.00000
+ 406 14.06694 0.00000 14.06694 0.00000
+ 407 14.07756 0.00000 14.07756 0.00000
+ 408 14.11851 0.00000 14.11851 0.00000
+ 409 14.21047 0.00000 14.21047 0.00000
+ 410 14.22512 0.00000 14.22512 0.00000
+ 411 14.37903 0.00000 14.37903 0.00000
+ 412 14.46723 0.00000 14.46723 0.00000
+ 413 14.52788 0.00000 14.52788 0.00000
+ 414 14.57946 0.00000 14.57946 0.00000
+ 415 14.60452 0.00000 14.60452 0.00000
+ 416 14.65713 0.00000 14.65713 0.00000
+ 417 14.82514 0.00000 14.82514 0.00000
+ 418 14.89293 0.00000 14.89293 0.00000
+ 419 14.93334 0.00000 14.93334 0.00000
+ 420 15.02266 0.00000 15.02266 0.00000
+ 421 15.04288 0.00000 15.04288 0.00000
+ 422 15.13383 0.00000 15.13383 0.00000
+ 423 15.14845 0.00000 15.14845 0.00000
+ 424 15.18316 0.00000 15.18316 0.00000
+ 425 15.26443 0.00000 15.26443 0.00000
+ 426 15.26603 0.00000 15.26603 0.00000
+ 427 15.42517 0.00000 15.42517 0.00000
+ 428 15.43673 0.00000 15.43673 0.00000
+ 429 15.53152 0.00000 15.53152 0.00000
+ 430 15.56454 0.00000 15.56454 0.00000
+ 431 15.64858 0.00000 15.64858 0.00000
+ 432 15.65436 0.00000 15.65436 0.00000
+ 433 15.70517 0.00000 15.70517 0.00000
+ 434 15.74923 0.00000 15.74923 0.00000
+ 435 15.81407 0.00000 15.81407 0.00000
+ 436 15.92366 0.00000 15.92366 0.00000
+ 437 15.94210 0.00000 15.94210 0.00000
+ 438 15.99497 0.00000 15.99497 0.00000
+ 439 16.22698 0.00000 16.22698 0.00000
+ 440 16.32988 0.00000 16.32988 0.00000
+ 441 16.34257 0.00000 16.34257 0.00000
+ 442 16.39898 0.00000 16.39898 0.00000
+ 443 16.51282 0.00000 16.51282 0.00000
+ 444 16.51609 0.00000 16.51609 0.00000
+ 445 16.55652 0.00000 16.55652 0.00000
+ 446 16.68763 0.00000 16.68763 0.00000
+ 447 16.69073 0.00000 16.69073 0.00000
+ 448 16.73491 0.00000 16.73491 0.00000
+ 449 16.79866 0.00000 16.79866 0.00000
+ 450 16.82406 0.00000 16.82406 0.00000
+ 451 16.85835 0.00000 16.85835 0.00000
+ 452 16.88906 0.00000 16.88906 0.00000
+ 453 16.98864 0.00000 16.98864 0.00000
+ 454 17.03556 0.00000 17.03556 0.00000
+ 455 17.04191 0.00000 17.04191 0.00000
+ 456 17.06734 0.00000 17.06734 0.00000
+ 457 17.09702 0.00000 17.09702 0.00000
+ 458 17.12173 0.00000 17.12173 0.00000
+ 459 17.16255 0.00000 17.16255 0.00000
+ 460 17.21114 0.00000 17.21114 0.00000
+ 461 17.24167 0.00000 17.24167 0.00000
+ 462 17.31252 0.00000 17.31252 0.00000
+ 463 17.33708 0.00000 17.33708 0.00000
+ 464 17.36425 0.00000 17.36425 0.00000
+ 465 17.42340 0.00000 17.42340 0.00000
+ 466 17.42944 0.00000 17.42944 0.00000
+ 467 17.46889 0.00000 17.46889 0.00000
+ 468 17.54993 0.00000 17.54993 0.00000
+ 469 17.61840 0.00000 17.61840 0.00000
+
+Fermi level: 8.35136
+
+Gap: 1.056 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00862 -0.02647 -0.00322
+ 1 Mg -0.03142 -0.00356 0.00205
+ 2 Mg -0.02190 0.05379 -0.08164
+ 3 Mg 0.00931 -0.10402 0.05959
+ 4 Mg -0.00767 -0.04876 0.09444
+ 5 Mg -0.02451 0.05452 0.03809
+ 6 Mg -0.00430 0.06231 0.01409
+ 7 Mg 0.02270 0.12280 0.01922
+ 8 Mg -0.00908 0.02018 -0.01459
+ 9 Mg -0.09323 0.03761 0.02212
+ 10 Mg 0.02807 0.02572 0.10879
+ 11 Mg 0.06418 -0.16819 0.06618
+ 12 Mg -0.01980 -0.08154 0.13882
+ 13 Mg -0.04692 -0.10554 -0.04248
+ 14 Mg 0.09235 -0.03159 0.03934
+ 15 Mg 0.10554 -0.01284 0.18688
+ 16 Mg -0.09064 0.02842 0.00411
+ 17 Mg 0.01085 -0.01766 0.01748
+ 18 Mg -0.02210 0.11965 0.04690
+ 19 Mg -0.02122 0.11296 -0.00739
+ 20 Mg 0.06037 0.06080 -0.06320
+ 21 Mg 0.00482 0.10917 0.04538
+ 22 Mg -0.10230 0.08415 -0.10638
+ 23 Mg 0.11717 -0.04391 -0.02358
+ 24 Mg 0.14758 -0.05307 0.04752
+ 25 Mg -0.08360 0.09524 -0.11631
+ 26 Mg -0.00745 -0.03869 0.00479
+ 27 Mg 0.03202 0.06259 0.00813
+ 28 Mg 0.04030 0.05043 -0.06872
+ 29 Mg 0.02284 0.00381 -0.02510
+ 30 Mg -0.01523 0.01865 -0.01005
+ 31 Mg 0.00483 -0.00370 0.00223
+ 32 Mg -0.06283 0.02382 -0.00692
+ 33 Mg 0.06416 0.03276 0.08741
+ 34 Mg -0.05100 0.09562 -0.13759
+ 35 Mg 0.06990 -0.09390 0.02391
+ 36 Mg 0.01268 -0.09250 -0.07238
+ 37 Mg -0.08297 -0.03104 -0.08241
+ 38 Mg -0.00288 -0.03046 0.00190
+ 39 Mg 0.01620 -0.03292 -0.00815
+ 40 Mg 0.00497 -0.00301 0.00388
+ 41 Mg 0.01179 -0.01661 0.02039
+ 42 Mg -0.07025 0.04672 -0.05148
+ 43 Mg 0.02766 0.03782 -0.05359
+ 44 Mg -0.01794 -0.01818 -0.11895
+ 45 Mg -0.07042 -0.07572 0.07785
+ 46 Mg 0.03040 0.01870 0.06128
+ 47 Mg -0.06159 0.02955 -0.10208
+ 48 O -0.00193 -0.00213 -0.00388
+ 49 O 0.04098 -0.06416 -0.00429
+ 50 O -0.07125 0.01881 0.00016
+ 51 O -0.05648 0.04065 -0.01846
+ 52 O 0.01821 0.00688 0.01080
+ 53 O -0.09741 -0.08345 0.02535
+ 54 O 0.10964 -0.00749 -0.00587
+ 55 O 0.00091 0.09696 0.02011
+ 56 O -0.00263 0.06240 -0.01144
+ 57 O 0.06869 0.01805 -0.06622
+ 58 O 0.13008 -0.08284 -0.01619
+ 59 O -0.06766 0.02971 -0.00597
+ 60 O 0.02541 0.08489 0.07949
+ 61 O 0.05718 0.05286 0.10727
+ 62 O -0.02374 -0.00480 0.08491
+ 63 O 0.08995 -0.05072 -0.07754
+ 64 O 0.02368 -0.08895 0.01155
+ 65 O -0.01082 -0.03514 0.04486
+ 66 O -0.03358 0.01487 0.04625
+ 67 O -0.02706 0.06035 0.00153
+ 68 O -0.00646 -0.01091 -0.02207
+ 69 O -0.06081 -0.11293 0.08948
+ 70 O -0.00281 0.05078 0.00577
+ 71 O -0.11949 0.02531 0.04330
+ 72 O -0.12183 -0.00402 0.02762
+ 73 O 0.04196 0.04662 0.11781
+ 74 O 0.01938 -0.04894 0.01975
+ 75 O 0.06837 0.01227 -0.08459
+ 76 O -0.05576 -0.03617 0.08574
+ 77 O 0.04542 -0.02708 0.01193
+ 78 O 0.02852 0.03640 -0.05299
+ 79 O -0.09095 -0.01153 0.01820
+ 80 O -0.07758 -0.05769 -0.02185
+ 81 O 0.01486 -0.00646 0.00768
+ 82 O 0.01770 0.04622 -0.05087
+ 83 O 0.08580 0.05758 -0.07217
+ 84 O -0.00397 0.00244 0.02433
+ 85 O 0.08472 0.01337 0.02270
+ 86 O -0.05666 0.00182 0.00805
+ 87 O -0.01063 -0.07276 0.02374
+ 88 O -0.11703 -0.02030 0.01708
+ 89 O 0.02675 -0.03705 -0.08433
+ 90 O 0.05034 0.03066 -0.00787
+ 91 O 0.00040 0.04957 -0.05110
+ 92 O -0.00544 -0.00983 0.01565
+ 93 O 0.03406 0.01970 -0.03939
+ 94 O 0.08327 0.03237 -0.08522
+ 95 O -0.01615 0.01133 -0.01510
+ 96 O -0.05605 -0.08641 -0.13196
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MgOO O OMO O
+ OMgMg O MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg Mg MgOMgg MO Mg
+ MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.299458 0.193570 7.842299 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.602784 -2.112477 7.119746 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156419 5.277760 7.815115 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437585 2.933561 7.060897 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.910622 0.103608 7.845060 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.694679 0.563871 6.412249 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.593778 -2.266044 7.119363 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.043046 -1.861348 5.703219 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.657341 -1.264001 4.293224 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.036478 5.195911 7.860450 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.663947 5.666784 6.391161 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.795284 2.854937 7.245364 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.746363 3.227010 5.694166 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.822652 3.826548 4.284673 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.434654 0.529486 6.451903 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.922255 0.782211 5.029014 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.692964 1.417259 3.582221 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.146212 -1.733639 5.698595 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.632782 -1.410981 4.223528 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006663 -0.830101 2.853822 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.591791 5.628393 6.449625 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.051922 6.069683 4.882608 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.714098 6.653057 3.546042 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.225879 3.329150 5.739518 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.685420 3.635781 4.351801 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.916421 4.345421 2.784181 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.979531 1.062583 5.009063 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.431232 1.428643 3.581909 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.870607 1.848807 2.165060 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.152015 -0.802280 2.837937 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.624392 -0.372235 1.376908 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.001195 0.050086 -0.011625 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.082264 6.099957 4.977702 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.606714 6.557465 3.480396 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.019865 7.116374 2.036608 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.238619 4.229341 2.822631 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.740713 4.710434 1.397170 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.801810 5.123405 0.054062 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.014632 1.937093 2.149455 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.462085 2.379158 0.706674 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.706736 -0.390204 1.427334 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.163364 0.012575 -0.003320 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.130792 7.014951 2.134554 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.608932 7.424972 0.650757 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.876463 4.675904 1.507537 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.368976 5.095629 -0.031628 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.603070 2.315744 0.728345 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.730197 7.470708 0.729787 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.036083 4.288464 4.368183 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.293617 -0.153816 4.661252 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.255374 7.749163 3.896062 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.379143 4.886586 4.612905 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.107026 2.636003 3.931673 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.928057 -0.313982 4.705127 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.822662 0.360718 3.227947 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.911714 7.725527 3.844117 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.806812 8.238405 2.483752 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.295737 8.616908 1.058009 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.146012 5.209462 4.611165 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.839781 5.405317 3.191519 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.112677 2.065480 3.951010 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.738467 3.029472 2.501715 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.202676 3.510730 1.059106 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.856936 0.154060 3.166116 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.895335 0.723774 1.721474 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.887550 1.165521 0.359165 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.833426 8.267859 2.367599 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.861037 8.685396 1.024075 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.738972 6.445180 8.240762 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.986421 5.740191 2.880367 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.744625 5.942797 1.785000 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.074160 6.233706 0.497533 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.581028 3.025817 2.482136 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.011946 3.467072 1.073200 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.633619 1.283858 8.278675 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.326199 0.813354 1.766396 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.742807 1.244063 0.337705 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.290416 -1.017600 7.485991 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.440916 6.448483 8.146435 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.276605 6.871795 6.762857 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.777767 7.194644 5.328418 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.508195 5.850069 1.655815 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.926897 6.320469 0.211599 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.524328 4.062135 7.600644 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.547809 1.341985 8.158611 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.114630 1.754043 6.801513 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.584663 2.053411 5.430855 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.829133 -1.017791 7.490641 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.486133 -0.505802 6.078884 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.878925 6.745591 6.795931 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.632479 7.344903 5.386319 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.689103 4.029872 7.415152 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.450332 4.506136 6.047853 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.098273 1.634389 6.802411 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.589292 2.154200 5.336029 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.763302 -0.764136 6.071487 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.075290 4.409773 6.415925 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:15:58 100.778547 -2.72 -0.0000
+iter: 2 18:16:03 100.775978 -3.74 -3.25 -0.0000
+iter: 3 18:16:08 100.775900c -4.73 -3.24 -0.0000
+iter: 4 18:16:13 100.778493c -5.01 -3.25 -0.0000
+iter: 5 18:16:18 100.778669c -5.04 -3.59 -0.0000
+iter: 6 18:16:23 100.778244c -5.28 -3.81 +0.0000
+iter: 7 18:16:29 100.778649c -5.95 -3.79 +0.0000
+iter: 8 18:16:34 100.778639c -6.47 -4.20c -0.0000
+iter: 9 18:16:39 100.778573c -6.71 -4.46c -0.0000
+iter: 10 18:16:44 100.778705c -6.81 -4.48c -0.0000
+iter: 11 18:16:49 100.778692c -7.79c -4.90c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-9.553479, -4.102161, 3.132209) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1195.469242
+Potential: +1839.729352
+External: +0.000000
+XC: -552.796846
+Entropy (-ST): -0.018350
+Local: +9.324603
+SIC: +0.000000
+--------------------------
+Free energy: +100.769517
+Extrapolated: +100.778692
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.06968 1.00000 -67.06968 1.00000
+ 1 -67.02470 1.00000 -67.02470 1.00000
+ 2 -67.01985 1.00000 -67.01985 1.00000
+ 3 -67.00357 1.00000 -67.00357 1.00000
+ 4 -66.99508 1.00000 -66.99508 1.00000
+ 5 -66.97271 1.00000 -66.97271 1.00000
+ 6 -66.96892 1.00000 -66.96892 1.00000
+ 7 -66.96713 1.00000 -66.96713 1.00000
+ 8 -66.96158 1.00000 -66.96158 1.00000
+ 9 -66.95896 1.00000 -66.95896 1.00000
+ 10 -66.95048 1.00000 -66.95048 1.00000
+ 11 -66.93884 1.00000 -66.93884 1.00000
+ 12 -66.93733 1.00000 -66.93733 1.00000
+ 13 -66.93546 1.00000 -66.93546 1.00000
+ 14 -66.93211 1.00000 -66.93211 1.00000
+ 15 -66.91872 1.00000 -66.91872 1.00000
+ 16 -66.86837 1.00000 -66.86837 1.00000
+ 17 -66.85848 1.00000 -66.85848 1.00000
+ 18 -66.85631 1.00000 -66.85631 1.00000
+ 19 -66.85453 1.00000 -66.85453 1.00000
+ 20 -66.84743 1.00000 -66.84743 1.00000
+ 21 -66.84508 1.00000 -66.84508 1.00000
+ 22 -66.83160 1.00000 -66.83160 1.00000
+ 23 -66.82072 1.00000 -66.82072 1.00000
+ 24 -66.81452 1.00000 -66.81452 1.00000
+ 25 -66.81437 1.00000 -66.81437 1.00000
+ 26 -66.81298 1.00000 -66.81298 1.00000
+ 27 -66.80609 1.00000 -66.80609 1.00000
+ 28 -66.79534 1.00000 -66.79534 1.00000
+ 29 -66.78640 1.00000 -66.78640 1.00000
+ 30 -66.74535 1.00000 -66.74535 1.00000
+ 31 -66.74122 1.00000 -66.74122 1.00000
+ 32 -66.73064 1.00000 -66.73064 1.00000
+ 33 -66.72735 1.00000 -66.72735 1.00000
+ 34 -66.72539 1.00000 -66.72539 1.00000
+ 35 -66.72124 1.00000 -66.72124 1.00000
+ 36 -66.61604 1.00000 -66.61604 1.00000
+ 37 -66.60883 1.00000 -66.60883 1.00000
+ 38 -66.58192 1.00000 -66.58192 1.00000
+ 39 -66.57817 1.00000 -66.57817 1.00000
+ 40 -66.52118 1.00000 -66.52118 1.00000
+ 41 -66.50526 1.00000 -66.50526 1.00000
+ 42 -66.48992 1.00000 -66.48992 1.00000
+ 43 -66.46898 1.00000 -66.46898 1.00000
+ 44 -66.37965 1.00000 -66.37965 1.00000
+ 45 -66.31592 1.00000 -66.31592 1.00000
+ 46 -66.28126 1.00000 -66.28126 1.00000
+ 47 -66.27324 1.00000 -66.27324 1.00000
+ 48 -33.82786 1.00000 -33.82786 1.00000
+ 49 -33.79990 1.00000 -33.79990 1.00000
+ 50 -33.79706 1.00000 -33.79706 1.00000
+ 51 -33.78428 1.00000 -33.78428 1.00000
+ 52 -33.77828 1.00000 -33.77828 1.00000
+ 53 -33.76907 1.00000 -33.76907 1.00000
+ 54 -33.76135 1.00000 -33.76135 1.00000
+ 55 -33.75743 1.00000 -33.75743 1.00000
+ 56 -33.75310 1.00000 -33.75310 1.00000
+ 57 -33.74755 1.00000 -33.74755 1.00000
+ 58 -33.74388 1.00000 -33.74388 1.00000
+ 59 -33.74018 1.00000 -33.74018 1.00000
+ 60 -33.73643 1.00000 -33.73643 1.00000
+ 61 -33.73238 1.00000 -33.73238 1.00000
+ 62 -33.72705 1.00000 -33.72705 1.00000
+ 63 -33.72390 1.00000 -33.72390 1.00000
+ 64 -33.72292 1.00000 -33.72292 1.00000
+ 65 -33.72047 1.00000 -33.72047 1.00000
+ 66 -33.71762 1.00000 -33.71762 1.00000
+ 67 -33.71579 1.00000 -33.71579 1.00000
+ 68 -33.71401 1.00000 -33.71401 1.00000
+ 69 -33.70797 1.00000 -33.70797 1.00000
+ 70 -33.70442 1.00000 -33.70442 1.00000
+ 71 -33.70338 1.00000 -33.70338 1.00000
+ 72 -33.70068 1.00000 -33.70068 1.00000
+ 73 -33.69951 1.00000 -33.69951 1.00000
+ 74 -33.69847 1.00000 -33.69847 1.00000
+ 75 -33.69387 1.00000 -33.69387 1.00000
+ 76 -33.69199 1.00000 -33.69199 1.00000
+ 77 -33.69144 1.00000 -33.69144 1.00000
+ 78 -33.68842 1.00000 -33.68842 1.00000
+ 79 -33.68752 1.00000 -33.68752 1.00000
+ 80 -33.68475 1.00000 -33.68475 1.00000
+ 81 -33.68035 1.00000 -33.68035 1.00000
+ 82 -33.67787 1.00000 -33.67787 1.00000
+ 83 -33.67709 1.00000 -33.67709 1.00000
+ 84 -33.67597 1.00000 -33.67597 1.00000
+ 85 -33.67210 1.00000 -33.67210 1.00000
+ 86 -33.66978 1.00000 -33.66978 1.00000
+ 87 -33.66774 1.00000 -33.66774 1.00000
+ 88 -33.66325 1.00000 -33.66325 1.00000
+ 89 -33.65741 1.00000 -33.65741 1.00000
+ 90 -33.65684 1.00000 -33.65684 1.00000
+ 91 -33.65455 1.00000 -33.65455 1.00000
+ 92 -33.65351 1.00000 -33.65351 1.00000
+ 93 -33.65002 1.00000 -33.65002 1.00000
+ 94 -33.64622 1.00000 -33.64622 1.00000
+ 95 -33.63973 1.00000 -33.63973 1.00000
+ 96 -33.62447 1.00000 -33.62447 1.00000
+ 97 -33.61577 1.00000 -33.61577 1.00000
+ 98 -33.60825 1.00000 -33.60825 1.00000
+ 99 -33.60497 1.00000 -33.60497 1.00000
+ 100 -33.60467 1.00000 -33.60467 1.00000
+ 101 -33.60018 1.00000 -33.60018 1.00000
+ 102 -33.59758 1.00000 -33.59758 1.00000
+ 103 -33.59559 1.00000 -33.59559 1.00000
+ 104 -33.59449 1.00000 -33.59449 1.00000
+ 105 -33.59211 1.00000 -33.59211 1.00000
+ 106 -33.59122 1.00000 -33.59122 1.00000
+ 107 -33.58712 1.00000 -33.58712 1.00000
+ 108 -33.58443 1.00000 -33.58443 1.00000
+ 109 -33.58057 1.00000 -33.58057 1.00000
+ 110 -33.57837 1.00000 -33.57837 1.00000
+ 111 -33.57766 1.00000 -33.57766 1.00000
+ 112 -33.57427 1.00000 -33.57427 1.00000
+ 113 -33.57321 1.00000 -33.57321 1.00000
+ 114 -33.57207 1.00000 -33.57207 1.00000
+ 115 -33.57093 1.00000 -33.57093 1.00000
+ 116 -33.56477 1.00000 -33.56477 1.00000
+ 117 -33.56257 1.00000 -33.56257 1.00000
+ 118 -33.56197 1.00000 -33.56197 1.00000
+ 119 -33.56165 1.00000 -33.56165 1.00000
+ 120 -33.56028 1.00000 -33.56028 1.00000
+ 121 -33.55952 1.00000 -33.55952 1.00000
+ 122 -33.55694 1.00000 -33.55694 1.00000
+ 123 -33.55617 1.00000 -33.55617 1.00000
+ 124 -33.55355 1.00000 -33.55355 1.00000
+ 125 -33.55169 1.00000 -33.55169 1.00000
+ 126 -33.54350 1.00000 -33.54350 1.00000
+ 127 -33.53964 1.00000 -33.53964 1.00000
+ 128 -33.53690 1.00000 -33.53690 1.00000
+ 129 -33.53624 1.00000 -33.53624 1.00000
+ 130 -33.53188 1.00000 -33.53188 1.00000
+ 131 -33.53123 1.00000 -33.53123 1.00000
+ 132 -33.52760 1.00000 -33.52760 1.00000
+ 133 -33.52133 1.00000 -33.52133 1.00000
+ 134 -33.51884 1.00000 -33.51884 1.00000
+ 135 -33.51818 1.00000 -33.51818 1.00000
+ 136 -33.51314 1.00000 -33.51314 1.00000
+ 137 -33.50381 1.00000 -33.50381 1.00000
+ 138 -33.49914 1.00000 -33.49914 1.00000
+ 139 -33.49671 1.00000 -33.49671 1.00000
+ 140 -33.49256 1.00000 -33.49256 1.00000
+ 141 -33.49208 1.00000 -33.49208 1.00000
+ 142 -33.48716 1.00000 -33.48716 1.00000
+ 143 -33.48321 1.00000 -33.48321 1.00000
+ 144 -33.47177 1.00000 -33.47177 1.00000
+ 145 -33.46865 1.00000 -33.46865 1.00000
+ 146 -33.46425 1.00000 -33.46425 1.00000
+ 147 -33.46314 1.00000 -33.46314 1.00000
+ 148 -33.46183 1.00000 -33.46183 1.00000
+ 149 -33.45963 1.00000 -33.45963 1.00000
+ 150 -33.44728 1.00000 -33.44728 1.00000
+ 151 -33.43985 1.00000 -33.43985 1.00000
+ 152 -33.43533 1.00000 -33.43533 1.00000
+ 153 -33.42938 1.00000 -33.42938 1.00000
+ 154 -33.42619 1.00000 -33.42619 1.00000
+ 155 -33.42295 1.00000 -33.42295 1.00000
+ 156 -33.37743 1.00000 -33.37743 1.00000
+ 157 -33.36395 1.00000 -33.36395 1.00000
+ 158 -33.35722 1.00000 -33.35722 1.00000
+ 159 -33.35018 1.00000 -33.35018 1.00000
+ 160 -33.34760 1.00000 -33.34760 1.00000
+ 161 -33.34431 1.00000 -33.34431 1.00000
+ 162 -33.32731 1.00000 -33.32731 1.00000
+ 163 -33.31671 1.00000 -33.31671 1.00000
+ 164 -33.31300 1.00000 -33.31300 1.00000
+ 165 -33.30266 1.00000 -33.30266 1.00000
+ 166 -33.28958 1.00000 -33.28958 1.00000
+ 167 -33.27821 1.00000 -33.27821 1.00000
+ 168 -33.27717 1.00000 -33.27717 1.00000
+ 169 -33.26799 1.00000 -33.26799 1.00000
+ 170 -33.26697 1.00000 -33.26697 1.00000
+ 171 -33.25368 1.00000 -33.25368 1.00000
+ 172 -33.24641 1.00000 -33.24641 1.00000
+ 173 -33.23646 1.00000 -33.23646 1.00000
+ 174 -33.22277 1.00000 -33.22277 1.00000
+ 175 -33.21973 1.00000 -33.21973 1.00000
+ 176 -33.21162 1.00000 -33.21162 1.00000
+ 177 -33.19636 1.00000 -33.19636 1.00000
+ 178 -33.18586 1.00000 -33.18586 1.00000
+ 179 -33.16621 1.00000 -33.16621 1.00000
+ 180 -33.13835 1.00000 -33.13835 1.00000
+ 181 -33.12070 1.00000 -33.12070 1.00000
+ 182 -33.07917 1.00000 -33.07917 1.00000
+ 183 -33.06620 1.00000 -33.06620 1.00000
+ 184 -33.06531 1.00000 -33.06531 1.00000
+ 185 -33.04799 1.00000 -33.04799 1.00000
+ 186 -33.03246 1.00000 -33.03246 1.00000
+ 187 -33.02625 1.00000 -33.02625 1.00000
+ 188 -33.01777 1.00000 -33.01777 1.00000
+ 189 -33.00135 1.00000 -33.00135 1.00000
+ 190 -32.97034 1.00000 -32.97034 1.00000
+ 191 -32.94095 1.00000 -32.94095 1.00000
+ 192 -14.46423 1.00000 -14.46423 1.00000
+ 193 -14.00109 1.00000 -14.00109 1.00000
+ 194 -13.96358 1.00000 -13.96358 1.00000
+ 195 -13.94315 1.00000 -13.94315 1.00000
+ 196 -13.93385 1.00000 -13.93385 1.00000
+ 197 -13.91836 1.00000 -13.91836 1.00000
+ 198 -13.87950 1.00000 -13.87950 1.00000
+ 199 -13.82963 1.00000 -13.82963 1.00000
+ 200 -13.79022 1.00000 -13.79022 1.00000
+ 201 -13.76334 1.00000 -13.76334 1.00000
+ 202 -13.72791 1.00000 -13.72791 1.00000
+ 203 -13.66903 1.00000 -13.66903 1.00000
+ 204 -13.64007 1.00000 -13.64007 1.00000
+ 205 -13.61090 1.00000 -13.61090 1.00000
+ 206 -13.57209 1.00000 -13.57209 1.00000
+ 207 -13.53183 1.00000 -13.53183 1.00000
+ 208 -13.51792 1.00000 -13.51792 1.00000
+ 209 -13.48338 1.00000 -13.48338 1.00000
+ 210 -13.47450 1.00000 -13.47450 1.00000
+ 211 -13.44358 1.00000 -13.44358 1.00000
+ 212 -13.44137 1.00000 -13.44137 1.00000
+ 213 -13.41784 1.00000 -13.41784 1.00000
+ 214 -13.41681 1.00000 -13.41681 1.00000
+ 215 -13.40813 1.00000 -13.40813 1.00000
+ 216 -13.39555 1.00000 -13.39555 1.00000
+ 217 -13.37810 1.00000 -13.37810 1.00000
+ 218 -13.37122 1.00000 -13.37122 1.00000
+ 219 -13.35298 1.00000 -13.35298 1.00000
+ 220 -13.34788 1.00000 -13.34788 1.00000
+ 221 -13.32577 1.00000 -13.32577 1.00000
+ 222 -13.31751 1.00000 -13.31751 1.00000
+ 223 -13.30953 1.00000 -13.30953 1.00000
+ 224 -13.29546 1.00000 -13.29546 1.00000
+ 225 -13.28226 1.00000 -13.28226 1.00000
+ 226 -13.26822 1.00000 -13.26822 1.00000
+ 227 -13.23180 1.00000 -13.23180 1.00000
+ 228 -13.22318 1.00000 -13.22318 1.00000
+ 229 -13.20033 1.00000 -13.20033 1.00000
+ 230 -13.19934 1.00000 -13.19934 1.00000
+ 231 -13.18916 1.00000 -13.18916 1.00000
+ 232 -13.14401 1.00000 -13.14401 1.00000
+ 233 -13.13357 1.00000 -13.13357 1.00000
+ 234 -13.12861 1.00000 -13.12861 1.00000
+ 235 -13.09814 1.00000 -13.09814 1.00000
+ 236 -12.59735 1.00000 -12.59735 1.00000
+ 237 -12.25249 1.00000 -12.25249 1.00000
+ 238 -12.17644 1.00000 -12.17644 1.00000
+ 239 -12.13681 1.00000 -12.13681 1.00000
+ 240 -11.08097 1.00000 -11.08097 1.00000
+ 241 0.37462 1.00000 0.37462 1.00000
+ 242 0.37975 1.00000 0.37975 1.00000
+ 243 0.38304 1.00000 0.38304 1.00000
+ 244 0.39070 1.00000 0.39070 1.00000
+ 245 0.84734 1.00000 0.84734 1.00000
+ 246 0.86070 1.00000 0.86070 1.00000
+ 247 0.92807 1.00000 0.92807 1.00000
+ 248 1.20121 1.00000 1.20121 1.00000
+ 249 1.28031 1.00000 1.28031 1.00000
+ 250 1.28149 1.00000 1.28149 1.00000
+ 251 1.30383 1.00000 1.30383 1.00000
+ 252 1.36623 1.00000 1.36623 1.00000
+ 253 1.39606 1.00000 1.39606 1.00000
+ 254 1.42601 1.00000 1.42601 1.00000
+ 255 1.42936 1.00000 1.42936 1.00000
+ 256 1.44994 1.00000 1.44994 1.00000
+ 257 1.47400 1.00000 1.47400 1.00000
+ 258 1.49720 1.00000 1.49720 1.00000
+ 259 1.50942 1.00000 1.50942 1.00000
+ 260 1.51554 1.00000 1.51554 1.00000
+ 261 1.52517 1.00000 1.52517 1.00000
+ 262 1.55103 1.00000 1.55103 1.00000
+ 263 1.58960 1.00000 1.58960 1.00000
+ 264 1.61641 1.00000 1.61641 1.00000
+ 265 1.64454 1.00000 1.64454 1.00000
+ 266 1.67454 1.00000 1.67454 1.00000
+ 267 1.68740 1.00000 1.68740 1.00000
+ 268 1.73602 1.00000 1.73602 1.00000
+ 269 1.75686 1.00000 1.75686 1.00000
+ 270 1.82664 1.00000 1.82664 1.00000
+ 271 1.84077 1.00000 1.84077 1.00000
+ 272 1.85049 1.00000 1.85049 1.00000
+ 273 1.89108 1.00000 1.89108 1.00000
+ 274 1.96401 1.00000 1.96401 1.00000
+ 275 2.04988 1.00000 2.04988 1.00000
+ 276 2.09456 1.00000 2.09456 1.00000
+ 277 2.09627 1.00000 2.09627 1.00000
+ 278 2.17716 1.00000 2.17716 1.00000
+ 279 2.18319 1.00000 2.18319 1.00000
+ 280 2.23731 1.00000 2.23731 1.00000
+ 281 2.35226 1.00000 2.35226 1.00000
+ 282 2.40718 1.00000 2.40718 1.00000
+ 283 2.42180 1.00000 2.42180 1.00000
+ 284 2.43583 1.00000 2.43583 1.00000
+ 285 2.47577 1.00000 2.47577 1.00000
+ 286 2.48909 1.00000 2.48909 1.00000
+ 287 2.56733 1.00000 2.56733 1.00000
+ 288 2.57620 1.00000 2.57620 1.00000
+ 289 2.64177 1.00000 2.64177 1.00000
+ 290 2.64270 1.00000 2.64270 1.00000
+ 291 2.66915 1.00000 2.66915 1.00000
+ 292 2.67766 1.00000 2.67766 1.00000
+ 293 2.71824 1.00000 2.71824 1.00000
+ 294 2.81578 1.00000 2.81578 1.00000
+ 295 2.82225 1.00000 2.82225 1.00000
+ 296 2.89332 1.00000 2.89332 1.00000
+ 297 2.90318 1.00000 2.90318 1.00000
+ 298 3.00237 1.00000 3.00237 1.00000
+ 299 3.10204 1.00000 3.10204 1.00000
+ 300 3.11337 1.00000 3.11337 1.00000
+ 301 3.19164 1.00000 3.19164 1.00000
+ 302 3.25189 1.00000 3.25189 1.00000
+ 303 3.25512 1.00000 3.25512 1.00000
+ 304 3.35895 1.00000 3.35895 1.00000
+ 305 3.42893 1.00000 3.42893 1.00000
+ 306 3.48662 1.00000 3.48662 1.00000
+ 307 3.52761 1.00000 3.52761 1.00000
+ 308 3.55854 1.00000 3.55854 1.00000
+ 309 3.60683 1.00000 3.60683 1.00000
+ 310 3.63806 1.00000 3.63806 1.00000
+ 311 3.94643 1.00000 3.94643 1.00000
+ 312 3.97293 1.00000 3.97293 1.00000
+ 313 3.98559 1.00000 3.98559 1.00000
+ 314 3.99581 1.00000 3.99581 1.00000
+ 315 4.00952 1.00000 4.00952 1.00000
+ 316 4.03152 1.00000 4.03152 1.00000
+ 317 4.03207 1.00000 4.03207 1.00000
+ 318 4.07134 1.00000 4.07134 1.00000
+ 319 4.08217 1.00000 4.08217 1.00000
+ 320 4.11226 1.00000 4.11226 1.00000
+ 321 4.11552 1.00000 4.11552 1.00000
+ 322 4.15495 1.00000 4.15495 1.00000
+ 323 4.15933 1.00000 4.15933 1.00000
+ 324 4.19716 1.00000 4.19716 1.00000
+ 325 4.20274 1.00000 4.20274 1.00000
+ 326 4.21774 1.00000 4.21774 1.00000
+ 327 4.23382 1.00000 4.23382 1.00000
+ 328 4.26168 1.00000 4.26168 1.00000
+ 329 4.26729 1.00000 4.26729 1.00000
+ 330 4.28202 1.00000 4.28202 1.00000
+ 331 4.28730 1.00000 4.28730 1.00000
+ 332 4.30929 1.00000 4.30929 1.00000
+ 333 4.31109 1.00000 4.31109 1.00000
+ 334 4.31890 1.00000 4.31890 1.00000
+ 335 4.35932 1.00000 4.35932 1.00000
+ 336 4.37737 1.00000 4.37737 1.00000
+ 337 4.40168 1.00000 4.40168 1.00000
+ 338 4.40255 1.00000 4.40255 1.00000
+ 339 4.44276 1.00000 4.44276 1.00000
+ 340 4.45791 1.00000 4.45791 1.00000
+ 341 4.49253 1.00000 4.49253 1.00000
+ 342 4.51712 1.00000 4.51712 1.00000
+ 343 4.52060 1.00000 4.52060 1.00000
+ 344 4.53047 1.00000 4.53047 1.00000
+ 345 4.53370 1.00000 4.53370 1.00000
+ 346 4.55767 1.00000 4.55767 1.00000
+ 347 4.56643 1.00000 4.56643 1.00000
+ 348 4.58996 1.00000 4.58996 1.00000
+ 349 4.59094 1.00000 4.59094 1.00000
+ 350 4.63534 1.00000 4.63534 1.00000
+ 351 4.63700 1.00000 4.63700 1.00000
+ 352 4.66150 1.00000 4.66150 1.00000
+ 353 4.67662 1.00000 4.67662 1.00000
+ 354 4.70326 1.00000 4.70326 1.00000
+ 355 4.70601 1.00000 4.70601 1.00000
+ 356 4.75073 1.00000 4.75073 1.00000
+ 357 4.75615 1.00000 4.75615 1.00000
+ 358 4.76727 1.00000 4.76727 1.00000
+ 359 4.80721 1.00000 4.80721 1.00000
+ 360 4.81014 1.00000 4.81014 1.00000
+ 361 4.84462 1.00000 4.84462 1.00000
+ 362 4.84753 1.00000 4.84753 1.00000
+ 363 4.85868 1.00000 4.85868 1.00000
+ 364 4.86094 1.00000 4.86094 1.00000
+ 365 4.90794 1.00000 4.90794 1.00000
+ 366 4.96519 1.00000 4.96519 1.00000
+ 367 4.98755 1.00000 4.98755 1.00000
+ 368 5.02955 1.00000 5.02955 1.00000
+ 369 5.06526 1.00000 5.06526 1.00000
+ 370 5.07655 1.00000 5.07655 1.00000
+ 371 5.08972 1.00000 5.08972 1.00000
+ 372 5.13561 1.00000 5.13561 1.00000
+ 373 5.18624 1.00000 5.18624 1.00000
+ 374 5.23959 1.00000 5.23959 1.00000
+ 375 5.28342 1.00000 5.28342 1.00000
+ 376 5.30986 1.00000 5.30986 1.00000
+ 377 5.38057 1.00000 5.38057 1.00000
+ 378 5.44820 1.00000 5.44820 1.00000
+ 379 5.46323 1.00000 5.46323 1.00000
+ 380 5.57760 1.00000 5.57760 1.00000
+ 381 5.62524 1.00000 5.62524 1.00000
+ 382 5.66421 1.00000 5.66421 1.00000
+ 383 5.68604 1.00000 5.68604 1.00000
+ 384 5.74805 1.00000 5.74805 1.00000
+ 385 7.41828 0.99994 7.41828 0.99994
+ 386 7.64076 0.99941 7.64076 0.99941
+ 387 7.88763 0.99306 7.88763 0.99306
+ 388 8.87115 0.00760 8.87115 0.00760
+ 389 11.71485 0.00000 11.71485 0.00000
+ 390 11.91903 0.00000 11.91903 0.00000
+ 391 12.42748 0.00000 12.42748 0.00000
+ 392 12.51770 0.00000 12.51770 0.00000
+ 393 12.53844 0.00000 12.53844 0.00000
+ 394 12.55930 0.00000 12.55930 0.00000
+ 395 12.59694 0.00000 12.59694 0.00000
+ 396 12.62051 0.00000 12.62051 0.00000
+ 397 12.63439 0.00000 12.63439 0.00000
+ 398 12.76878 0.00000 12.76878 0.00000
+ 399 12.77910 0.00000 12.77910 0.00000
+ 400 12.98137 0.00000 12.98137 0.00000
+ 401 13.16043 0.00000 13.16043 0.00000
+ 402 13.24125 0.00000 13.24125 0.00000
+ 403 13.24127 0.00000 13.24127 0.00000
+ 404 13.37871 0.00000 13.37871 0.00000
+ 405 13.92510 0.00000 13.92510 0.00000
+ 406 14.07035 0.00000 14.07035 0.00000
+ 407 14.07159 0.00000 14.07159 0.00000
+ 408 14.12096 0.00000 14.12096 0.00000
+ 409 14.21281 0.00000 14.21281 0.00000
+ 410 14.22475 0.00000 14.22475 0.00000
+ 411 14.36166 0.00000 14.36166 0.00000
+ 412 14.46618 0.00000 14.46618 0.00000
+ 413 14.53337 0.00000 14.53337 0.00000
+ 414 14.57308 0.00000 14.57308 0.00000
+ 415 14.59706 0.00000 14.59706 0.00000
+ 416 14.64986 0.00000 14.64986 0.00000
+ 417 14.82275 0.00000 14.82275 0.00000
+ 418 14.88722 0.00000 14.88722 0.00000
+ 419 14.94744 0.00000 14.94744 0.00000
+ 420 15.02217 0.00000 15.02217 0.00000
+ 421 15.04921 0.00000 15.04921 0.00000
+ 422 15.11742 0.00000 15.11742 0.00000
+ 423 15.16661 0.00000 15.16661 0.00000
+ 424 15.17315 0.00000 15.17315 0.00000
+ 425 15.25884 0.00000 15.25884 0.00000
+ 426 15.28037 0.00000 15.28037 0.00000
+ 427 15.42847 0.00000 15.42847 0.00000
+ 428 15.43465 0.00000 15.43465 0.00000
+ 429 15.52377 0.00000 15.52377 0.00000
+ 430 15.56660 0.00000 15.56660 0.00000
+ 431 15.64540 0.00000 15.64540 0.00000
+ 432 15.66007 0.00000 15.66007 0.00000
+ 433 15.71505 0.00000 15.71505 0.00000
+ 434 15.75303 0.00000 15.75303 0.00000
+ 435 15.79064 0.00000 15.79064 0.00000
+ 436 15.91447 0.00000 15.91447 0.00000
+ 437 15.94744 0.00000 15.94744 0.00000
+ 438 15.98736 0.00000 15.98736 0.00000
+ 439 16.24616 0.00000 16.24616 0.00000
+ 440 16.34460 0.00000 16.34460 0.00000
+ 441 16.34811 0.00000 16.34811 0.00000
+ 442 16.40586 0.00000 16.40586 0.00000
+ 443 16.51679 0.00000 16.51679 0.00000
+ 444 16.52855 0.00000 16.52855 0.00000
+ 445 16.55699 0.00000 16.55699 0.00000
+ 446 16.68840 0.00000 16.68840 0.00000
+ 447 16.69046 0.00000 16.69046 0.00000
+ 448 16.71921 0.00000 16.71921 0.00000
+ 449 16.79189 0.00000 16.79189 0.00000
+ 450 16.81780 0.00000 16.81780 0.00000
+ 451 16.85262 0.00000 16.85262 0.00000
+ 452 16.87326 0.00000 16.87326 0.00000
+ 453 16.99812 0.00000 16.99812 0.00000
+ 454 17.03232 0.00000 17.03232 0.00000
+ 455 17.05025 0.00000 17.05025 0.00000
+ 456 17.06678 0.00000 17.06678 0.00000
+ 457 17.10143 0.00000 17.10143 0.00000
+ 458 17.12278 0.00000 17.12278 0.00000
+ 459 17.16823 0.00000 17.16823 0.00000
+ 460 17.22223 0.00000 17.22223 0.00000
+ 461 17.25268 0.00000 17.25268 0.00000
+ 462 17.29375 0.00000 17.29375 0.00000
+ 463 17.33175 0.00000 17.33175 0.00000
+ 464 17.36207 0.00000 17.36207 0.00000
+ 465 17.43324 0.00000 17.43324 0.00000
+ 466 17.44073 0.00000 17.44073 0.00000
+ 467 17.44859 0.00000 17.44859 0.00000
+ 468 17.53987 0.00000 17.53987 0.00000
+ 469 17.59718 0.00000 17.59718 0.00000
+
+Fermi level: 8.38394
+
+Gap: 0.984 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00040 -0.02227 -0.01763
+ 1 Mg -0.04527 -0.03173 0.02009
+ 2 Mg -0.02726 0.05668 -0.08270
+ 3 Mg 0.04067 -0.10239 0.04751
+ 4 Mg -0.03418 -0.06204 0.11963
+ 5 Mg -0.00407 0.09351 0.00805
+ 6 Mg -0.03091 0.04429 -0.03954
+ 7 Mg 0.07567 0.10001 0.00239
+ 8 Mg -0.01326 -0.00135 -0.03708
+ 9 Mg -0.03206 -0.00755 -0.01332
+ 10 Mg 0.04837 0.00094 0.00203
+ 11 Mg 0.02599 -0.09280 0.01828
+ 12 Mg -0.03605 -0.05138 0.13159
+ 13 Mg -0.00838 -0.03148 -0.01945
+ 14 Mg 0.12920 -0.03400 0.02955
+ 15 Mg 0.03993 0.04885 0.08787
+ 16 Mg 0.00149 0.00879 0.01493
+ 17 Mg -0.00646 -0.00790 0.02221
+ 18 Mg -0.05658 0.08264 0.07998
+ 19 Mg -0.01808 0.18475 0.02166
+ 20 Mg 0.01374 -0.00370 -0.03791
+ 21 Mg 0.02398 0.12168 0.08254
+ 22 Mg -0.05533 0.00503 -0.04317
+ 23 Mg 0.08192 -0.03783 -0.04644
+ 24 Mg 0.14475 -0.01717 0.03288
+ 25 Mg -0.05620 0.06461 -0.07521
+ 26 Mg -0.02490 -0.04968 0.01318
+ 27 Mg -0.01234 0.09192 0.01423
+ 28 Mg 0.00800 0.01072 0.01230
+ 29 Mg 0.05098 -0.01606 -0.02925
+ 30 Mg -0.02677 -0.00447 -0.02836
+ 31 Mg 0.01868 -0.00932 0.00357
+ 32 Mg -0.00751 0.01262 -0.01649
+ 33 Mg -0.02643 -0.01062 0.04384
+ 34 Mg -0.00087 0.01715 -0.07622
+ 35 Mg 0.04297 -0.10217 0.04413
+ 36 Mg -0.00428 -0.02707 -0.01655
+ 37 Mg -0.08609 -0.04009 -0.05287
+ 38 Mg -0.01104 -0.02626 -0.01365
+ 39 Mg 0.03505 -0.03794 -0.02028
+ 40 Mg -0.00056 -0.01169 0.01583
+ 41 Mg 0.02031 -0.00106 0.01137
+ 42 Mg -0.06914 0.05085 -0.05493
+ 43 Mg -0.00628 0.01160 -0.01374
+ 44 Mg 0.01009 -0.02054 -0.10670
+ 45 Mg -0.07191 -0.06449 0.03701
+ 46 Mg 0.05800 0.02434 0.11266
+ 47 Mg -0.08022 0.03967 -0.13376
+ 48 O -0.00904 -0.05188 -0.03402
+ 49 O 0.02689 -0.04121 -0.00022
+ 50 O -0.02870 0.02925 0.00077
+ 51 O -0.02747 0.04434 -0.02566
+ 52 O 0.00919 0.02068 0.01624
+ 53 O -0.06680 -0.02974 0.03490
+ 54 O 0.14114 -0.05014 -0.00681
+ 55 O -0.00616 0.19305 0.03489
+ 56 O -0.04064 0.09063 -0.01623
+ 57 O 0.10682 0.01189 -0.04258
+ 58 O -0.01058 -0.01973 -0.01411
+ 59 O -0.02232 0.00560 0.02137
+ 60 O 0.01095 -0.12257 -0.00446
+ 61 O 0.04514 0.05460 0.10275
+ 62 O -0.04055 -0.01688 0.09556
+ 63 O 0.07016 -0.00430 -0.03959
+ 64 O 0.01671 -0.08184 -0.00045
+ 65 O -0.01069 0.00013 0.03072
+ 66 O -0.06514 0.02594 0.06554
+ 67 O -0.01851 0.09758 -0.02850
+ 68 O -0.01874 0.01667 -0.03597
+ 69 O -0.00333 -0.01803 -0.01762
+ 70 O -0.01343 0.02242 -0.02323
+ 71 O -0.12178 0.00465 -0.03514
+ 72 O -0.10373 -0.00888 0.03230
+ 73 O 0.04279 0.05072 0.10543
+ 74 O 0.03621 -0.09490 0.03500
+ 75 O 0.07391 -0.00920 -0.06740
+ 76 O -0.06093 -0.08489 0.10429
+ 77 O 0.02476 0.00471 0.00907
+ 78 O 0.00434 0.03570 -0.01555
+ 79 O -0.08976 -0.02436 0.06285
+ 80 O -0.07697 -0.01357 -0.02960
+ 81 O -0.02625 -0.04600 0.00803
+ 82 O 0.02173 0.01450 -0.00124
+ 83 O 0.02913 0.02564 -0.12000
+ 84 O 0.00255 0.01916 0.02105
+ 85 O 0.10639 0.00807 0.01127
+ 86 O -0.04013 0.00065 -0.00783
+ 87 O -0.00526 -0.04720 0.01699
+ 88 O -0.10217 -0.04081 0.02841
+ 89 O 0.00773 0.00374 -0.08254
+ 90 O 0.07707 0.05194 -0.02297
+ 91 O -0.02253 0.04397 -0.03162
+ 92 O 0.02671 -0.03750 -0.02520
+ 93 O 0.01423 0.01329 -0.03632
+ 94 O 0.08062 0.02378 -0.06894
+ 95 O -0.02549 0.02405 -0.02718
+ 96 O 0.03546 -0.02223 0.05214
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MgOO O OMO O
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg Mg MgOMgg MO Mg
+ MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.299347 0.190947 7.842695 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.603481 -2.112968 7.119480 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156558 5.279123 7.813271 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437592 2.930448 7.062742 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.908700 0.102769 7.847649 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.696747 0.564253 6.413368 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.594020 -2.261749 7.121243 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.042871 -1.855696 5.704028 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.656921 -1.264790 4.292994 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.032964 5.197934 7.860288 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.662526 5.668036 6.394501 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.795906 2.852761 7.245787 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.749000 3.229514 5.697801 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.821236 3.823041 4.283418 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437941 0.529545 6.451606 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.923253 0.787712 5.032372 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.696000 1.418472 3.581427 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.146410 -1.735037 5.698698 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.632230 -1.405287 4.224926 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006793 -0.828126 2.853875 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.593162 5.631148 6.446726 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.051056 6.072918 4.885153 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.715225 6.652707 3.543804 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.231043 3.328155 5.738480 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.689320 3.639447 4.351883 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.916672 4.347387 2.784569 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.981173 1.059731 5.008387 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.433278 1.429710 3.580816 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.871246 1.850674 2.162305 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.152511 -0.802622 2.837109 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.624182 -0.373115 1.377076 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.001069 0.048388 -0.011498 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.083267 6.100241 4.977538 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.608333 6.558788 3.483659 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.019184 7.116157 2.034036 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.241017 4.226680 2.823098 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.741231 4.707303 1.394918 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.803816 5.121880 0.050387 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015483 1.934557 2.149372 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.461495 2.376021 0.707225 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.707728 -0.391720 1.426937 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.163630 0.011215 -0.003187 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.129044 7.016102 2.133737 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.608602 7.425020 0.651454 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874969 4.674578 1.503585 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.365781 5.093276 -0.028096 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.603907 2.315367 0.729801 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.727713 7.469647 0.724834 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.035264 4.289595 4.369836 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296775 -0.155444 4.660386 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.254743 7.749171 3.897172 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.381838 4.889842 4.612932 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.108992 2.633104 3.930913 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.932505 -0.313777 4.705948 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.825312 0.358906 3.226936 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.910835 7.728843 3.845742 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.808855 8.238078 2.481979 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.295556 8.616886 1.056701 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.143805 5.205378 4.611961 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.839355 5.405510 3.189868 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.110993 2.069220 3.949369 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.738252 3.030423 2.503848 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.200826 3.508004 1.061867 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.859888 0.155661 3.162911 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.894787 0.720289 1.720933 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.886428 1.164147 0.361438 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.832846 8.267517 2.371439 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.863492 8.684350 1.024731 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.738149 6.446178 8.239074 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.987017 5.735897 2.882086 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.745822 5.941789 1.781932 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.068262 6.233601 0.498281 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.578559 3.025077 2.480993 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.013407 3.468148 1.074552 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.632820 1.281485 8.276383 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.328899 0.812123 1.763155 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.741283 1.241562 0.339059 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.293006 -1.018360 7.486142 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.439836 6.448779 8.146660 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.275813 6.871549 6.761701 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.774485 7.196496 5.329161 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.509574 5.849313 1.657804 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.925679 6.320539 0.210421 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.527914 4.063477 7.596026 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.548615 1.338622 8.159373 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.118693 1.752248 6.800922 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.585124 2.055389 5.429936 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.831089 -1.020325 7.492499 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.490132 -0.508197 6.079305 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.877496 6.748338 6.793895 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.628868 7.345276 5.387574 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.691267 4.032293 7.417690 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.449251 4.505286 6.049938 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.096999 1.636118 6.802576 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.588687 2.153964 5.333237 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.762945 -0.757272 6.073311 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.074483 4.410147 6.414405 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:16:58 100.766600 -3.69 -0.0000
+iter: 2 18:17:03 100.766300 -4.72 -3.68 -0.0000
+iter: 3 18:17:08 100.766298c -5.76 -3.68 -0.0000
+iter: 4 18:17:13 100.766157c -5.49 -3.73 +0.0000
+iter: 5 18:17:18 100.766191c -6.05 -4.14c +0.0000
+iter: 6 18:17:23 100.766479c -6.70 -4.34c +0.0000
+iter: 7 18:17:28 100.766362c -7.61c -4.57c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-9.457386, -4.383341, 3.201919) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1195.929200
+Potential: +1840.073465
+External: +0.000000
+XC: -552.709492
+Entropy (-ST): -0.021073
+Local: +9.342125
+SIC: +0.000000
+--------------------------
+Free energy: +100.755825
+Extrapolated: +100.766362
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05820 1.00000 -67.05820 1.00000
+ 1 -67.01736 1.00000 -67.01736 1.00000
+ 2 -67.01287 1.00000 -67.01287 1.00000
+ 3 -67.01255 1.00000 -67.01255 1.00000
+ 4 -67.00501 1.00000 -67.00501 1.00000
+ 5 -66.97512 1.00000 -66.97512 1.00000
+ 6 -66.97211 1.00000 -66.97211 1.00000
+ 7 -66.97105 1.00000 -66.97105 1.00000
+ 8 -66.96364 1.00000 -66.96364 1.00000
+ 9 -66.95964 1.00000 -66.95964 1.00000
+ 10 -66.95405 1.00000 -66.95405 1.00000
+ 11 -66.94557 1.00000 -66.94557 1.00000
+ 12 -66.94219 1.00000 -66.94219 1.00000
+ 13 -66.93933 1.00000 -66.93933 1.00000
+ 14 -66.93801 1.00000 -66.93801 1.00000
+ 15 -66.92231 1.00000 -66.92231 1.00000
+ 16 -66.87404 1.00000 -66.87404 1.00000
+ 17 -66.86471 1.00000 -66.86471 1.00000
+ 18 -66.85809 1.00000 -66.85809 1.00000
+ 19 -66.85642 1.00000 -66.85642 1.00000
+ 20 -66.85225 1.00000 -66.85225 1.00000
+ 21 -66.85051 1.00000 -66.85051 1.00000
+ 22 -66.84980 1.00000 -66.84980 1.00000
+ 23 -66.82313 1.00000 -66.82313 1.00000
+ 24 -66.81767 1.00000 -66.81767 1.00000
+ 25 -66.81044 1.00000 -66.81044 1.00000
+ 26 -66.80757 1.00000 -66.80757 1.00000
+ 27 -66.80655 1.00000 -66.80655 1.00000
+ 28 -66.79354 1.00000 -66.79354 1.00000
+ 29 -66.78492 1.00000 -66.78492 1.00000
+ 30 -66.73335 1.00000 -66.73335 1.00000
+ 31 -66.72903 1.00000 -66.72903 1.00000
+ 32 -66.72605 1.00000 -66.72605 1.00000
+ 33 -66.72258 1.00000 -66.72258 1.00000
+ 34 -66.72164 1.00000 -66.72164 1.00000
+ 35 -66.71742 1.00000 -66.71742 1.00000
+ 36 -66.61445 1.00000 -66.61445 1.00000
+ 37 -66.60815 1.00000 -66.60815 1.00000
+ 38 -66.57629 1.00000 -66.57629 1.00000
+ 39 -66.57302 1.00000 -66.57302 1.00000
+ 40 -66.52374 1.00000 -66.52374 1.00000
+ 41 -66.50915 1.00000 -66.50915 1.00000
+ 42 -66.50446 1.00000 -66.50446 1.00000
+ 43 -66.47519 1.00000 -66.47519 1.00000
+ 44 -66.36530 1.00000 -66.36530 1.00000
+ 45 -66.30475 1.00000 -66.30475 1.00000
+ 46 -66.27497 1.00000 -66.27497 1.00000
+ 47 -66.26736 1.00000 -66.26736 1.00000
+ 48 -33.81620 1.00000 -33.81620 1.00000
+ 49 -33.78907 1.00000 -33.78907 1.00000
+ 50 -33.78631 1.00000 -33.78631 1.00000
+ 51 -33.77805 1.00000 -33.77805 1.00000
+ 52 -33.77227 1.00000 -33.77227 1.00000
+ 53 -33.77099 1.00000 -33.77099 1.00000
+ 54 -33.76563 1.00000 -33.76563 1.00000
+ 55 -33.75833 1.00000 -33.75833 1.00000
+ 56 -33.75519 1.00000 -33.75519 1.00000
+ 57 -33.74922 1.00000 -33.74922 1.00000
+ 58 -33.74562 1.00000 -33.74562 1.00000
+ 59 -33.74301 1.00000 -33.74301 1.00000
+ 60 -33.74170 1.00000 -33.74170 1.00000
+ 61 -33.73767 1.00000 -33.73767 1.00000
+ 62 -33.72942 1.00000 -33.72942 1.00000
+ 63 -33.72532 1.00000 -33.72532 1.00000
+ 64 -33.72467 1.00000 -33.72467 1.00000
+ 65 -33.72328 1.00000 -33.72328 1.00000
+ 66 -33.72076 1.00000 -33.72076 1.00000
+ 67 -33.71519 1.00000 -33.71519 1.00000
+ 68 -33.71402 1.00000 -33.71402 1.00000
+ 69 -33.71110 1.00000 -33.71110 1.00000
+ 70 -33.70958 1.00000 -33.70958 1.00000
+ 71 -33.70879 1.00000 -33.70879 1.00000
+ 72 -33.70496 1.00000 -33.70496 1.00000
+ 73 -33.70279 1.00000 -33.70279 1.00000
+ 74 -33.69847 1.00000 -33.69847 1.00000
+ 75 -33.69801 1.00000 -33.69801 1.00000
+ 76 -33.69698 1.00000 -33.69698 1.00000
+ 77 -33.69657 1.00000 -33.69657 1.00000
+ 78 -33.69207 1.00000 -33.69207 1.00000
+ 79 -33.69056 1.00000 -33.69056 1.00000
+ 80 -33.68871 1.00000 -33.68871 1.00000
+ 81 -33.68558 1.00000 -33.68558 1.00000
+ 82 -33.68280 1.00000 -33.68280 1.00000
+ 83 -33.68044 1.00000 -33.68044 1.00000
+ 84 -33.67816 1.00000 -33.67816 1.00000
+ 85 -33.67560 1.00000 -33.67560 1.00000
+ 86 -33.67408 1.00000 -33.67408 1.00000
+ 87 -33.67293 1.00000 -33.67293 1.00000
+ 88 -33.66658 1.00000 -33.66658 1.00000
+ 89 -33.66428 1.00000 -33.66428 1.00000
+ 90 -33.66087 1.00000 -33.66087 1.00000
+ 91 -33.65737 1.00000 -33.65737 1.00000
+ 92 -33.65649 1.00000 -33.65649 1.00000
+ 93 -33.65620 1.00000 -33.65620 1.00000
+ 94 -33.65328 1.00000 -33.65328 1.00000
+ 95 -33.64345 1.00000 -33.64345 1.00000
+ 96 -33.62975 1.00000 -33.62975 1.00000
+ 97 -33.62154 1.00000 -33.62154 1.00000
+ 98 -33.61029 1.00000 -33.61029 1.00000
+ 99 -33.60973 1.00000 -33.60973 1.00000
+ 100 -33.60671 1.00000 -33.60671 1.00000
+ 101 -33.60544 1.00000 -33.60544 1.00000
+ 102 -33.60207 1.00000 -33.60207 1.00000
+ 103 -33.60029 1.00000 -33.60029 1.00000
+ 104 -33.59700 1.00000 -33.59700 1.00000
+ 105 -33.59569 1.00000 -33.59569 1.00000
+ 106 -33.59335 1.00000 -33.59335 1.00000
+ 107 -33.59237 1.00000 -33.59237 1.00000
+ 108 -33.58984 1.00000 -33.58984 1.00000
+ 109 -33.58824 1.00000 -33.58824 1.00000
+ 110 -33.58642 1.00000 -33.58642 1.00000
+ 111 -33.58512 1.00000 -33.58512 1.00000
+ 112 -33.58296 1.00000 -33.58296 1.00000
+ 113 -33.58239 1.00000 -33.58239 1.00000
+ 114 -33.57968 1.00000 -33.57968 1.00000
+ 115 -33.57306 1.00000 -33.57306 1.00000
+ 116 -33.56809 1.00000 -33.56809 1.00000
+ 117 -33.56655 1.00000 -33.56655 1.00000
+ 118 -33.56548 1.00000 -33.56548 1.00000
+ 119 -33.56335 1.00000 -33.56335 1.00000
+ 120 -33.56110 1.00000 -33.56110 1.00000
+ 121 -33.55949 1.00000 -33.55949 1.00000
+ 122 -33.55900 1.00000 -33.55900 1.00000
+ 123 -33.55792 1.00000 -33.55792 1.00000
+ 124 -33.55088 1.00000 -33.55088 1.00000
+ 125 -33.54769 1.00000 -33.54769 1.00000
+ 126 -33.54379 1.00000 -33.54379 1.00000
+ 127 -33.54046 1.00000 -33.54046 1.00000
+ 128 -33.53769 1.00000 -33.53769 1.00000
+ 129 -33.53563 1.00000 -33.53563 1.00000
+ 130 -33.53187 1.00000 -33.53187 1.00000
+ 131 -33.52876 1.00000 -33.52876 1.00000
+ 132 -33.52490 1.00000 -33.52490 1.00000
+ 133 -33.52042 1.00000 -33.52042 1.00000
+ 134 -33.51952 1.00000 -33.51952 1.00000
+ 135 -33.51546 1.00000 -33.51546 1.00000
+ 136 -33.51084 1.00000 -33.51084 1.00000
+ 137 -33.50217 1.00000 -33.50217 1.00000
+ 138 -33.48907 1.00000 -33.48907 1.00000
+ 139 -33.48796 1.00000 -33.48796 1.00000
+ 140 -33.48595 1.00000 -33.48595 1.00000
+ 141 -33.48378 1.00000 -33.48378 1.00000
+ 142 -33.48070 1.00000 -33.48070 1.00000
+ 143 -33.47205 1.00000 -33.47205 1.00000
+ 144 -33.46831 1.00000 -33.46831 1.00000
+ 145 -33.46509 1.00000 -33.46509 1.00000
+ 146 -33.45990 1.00000 -33.45990 1.00000
+ 147 -33.45938 1.00000 -33.45938 1.00000
+ 148 -33.45696 1.00000 -33.45696 1.00000
+ 149 -33.45626 1.00000 -33.45626 1.00000
+ 150 -33.43626 1.00000 -33.43626 1.00000
+ 151 -33.43544 1.00000 -33.43544 1.00000
+ 152 -33.43162 1.00000 -33.43162 1.00000
+ 153 -33.42439 1.00000 -33.42439 1.00000
+ 154 -33.42094 1.00000 -33.42094 1.00000
+ 155 -33.41160 1.00000 -33.41160 1.00000
+ 156 -33.37539 1.00000 -33.37539 1.00000
+ 157 -33.36256 1.00000 -33.36256 1.00000
+ 158 -33.35632 1.00000 -33.35632 1.00000
+ 159 -33.34996 1.00000 -33.34996 1.00000
+ 160 -33.34163 1.00000 -33.34163 1.00000
+ 161 -33.33875 1.00000 -33.33875 1.00000
+ 162 -33.32583 1.00000 -33.32583 1.00000
+ 163 -33.31232 1.00000 -33.31232 1.00000
+ 164 -33.30882 1.00000 -33.30882 1.00000
+ 165 -33.30162 1.00000 -33.30162 1.00000
+ 166 -33.29076 1.00000 -33.29076 1.00000
+ 167 -33.27697 1.00000 -33.27697 1.00000
+ 168 -33.27260 1.00000 -33.27260 1.00000
+ 169 -33.27048 1.00000 -33.27048 1.00000
+ 170 -33.26726 1.00000 -33.26726 1.00000
+ 171 -33.26681 1.00000 -33.26681 1.00000
+ 172 -33.25078 1.00000 -33.25078 1.00000
+ 173 -33.25049 1.00000 -33.25049 1.00000
+ 174 -33.22916 1.00000 -33.22916 1.00000
+ 175 -33.22762 1.00000 -33.22762 1.00000
+ 176 -33.21303 1.00000 -33.21303 1.00000
+ 177 -33.19938 1.00000 -33.19938 1.00000
+ 178 -33.19907 1.00000 -33.19907 1.00000
+ 179 -33.17124 1.00000 -33.17124 1.00000
+ 180 -33.12467 1.00000 -33.12467 1.00000
+ 181 -33.10698 1.00000 -33.10698 1.00000
+ 182 -33.06624 1.00000 -33.06624 1.00000
+ 183 -33.05493 1.00000 -33.05493 1.00000
+ 184 -33.05325 1.00000 -33.05325 1.00000
+ 185 -33.04156 1.00000 -33.04156 1.00000
+ 186 -33.02636 1.00000 -33.02636 1.00000
+ 187 -33.02015 1.00000 -33.02015 1.00000
+ 188 -33.01217 1.00000 -33.01217 1.00000
+ 189 -32.99009 1.00000 -32.99009 1.00000
+ 190 -32.96259 1.00000 -32.96259 1.00000
+ 191 -32.93484 1.00000 -32.93484 1.00000
+ 192 -14.46865 1.00000 -14.46865 1.00000
+ 193 -14.00710 1.00000 -14.00710 1.00000
+ 194 -13.96952 1.00000 -13.96952 1.00000
+ 195 -13.94865 1.00000 -13.94865 1.00000
+ 196 -13.93606 1.00000 -13.93606 1.00000
+ 197 -13.92676 1.00000 -13.92676 1.00000
+ 198 -13.88356 1.00000 -13.88356 1.00000
+ 199 -13.83212 1.00000 -13.83212 1.00000
+ 200 -13.78962 1.00000 -13.78962 1.00000
+ 201 -13.76809 1.00000 -13.76809 1.00000
+ 202 -13.73502 1.00000 -13.73502 1.00000
+ 203 -13.67508 1.00000 -13.67508 1.00000
+ 204 -13.64145 1.00000 -13.64145 1.00000
+ 205 -13.61214 1.00000 -13.61214 1.00000
+ 206 -13.57649 1.00000 -13.57649 1.00000
+ 207 -13.53810 1.00000 -13.53810 1.00000
+ 208 -13.51938 1.00000 -13.51938 1.00000
+ 209 -13.48789 1.00000 -13.48789 1.00000
+ 210 -13.48011 1.00000 -13.48011 1.00000
+ 211 -13.44784 1.00000 -13.44784 1.00000
+ 212 -13.44344 1.00000 -13.44344 1.00000
+ 213 -13.42336 1.00000 -13.42336 1.00000
+ 214 -13.42180 1.00000 -13.42180 1.00000
+ 215 -13.41525 1.00000 -13.41525 1.00000
+ 216 -13.39866 1.00000 -13.39866 1.00000
+ 217 -13.38090 1.00000 -13.38090 1.00000
+ 218 -13.37426 1.00000 -13.37426 1.00000
+ 219 -13.35884 1.00000 -13.35884 1.00000
+ 220 -13.35769 1.00000 -13.35769 1.00000
+ 221 -13.33775 1.00000 -13.33775 1.00000
+ 222 -13.32009 1.00000 -13.32009 1.00000
+ 223 -13.31198 1.00000 -13.31198 1.00000
+ 224 -13.29388 1.00000 -13.29388 1.00000
+ 225 -13.28878 1.00000 -13.28878 1.00000
+ 226 -13.27512 1.00000 -13.27512 1.00000
+ 227 -13.22848 1.00000 -13.22848 1.00000
+ 228 -13.22176 1.00000 -13.22176 1.00000
+ 229 -13.20145 1.00000 -13.20145 1.00000
+ 230 -13.19861 1.00000 -13.19861 1.00000
+ 231 -13.18473 1.00000 -13.18473 1.00000
+ 232 -13.13678 1.00000 -13.13678 1.00000
+ 233 -13.12784 1.00000 -13.12784 1.00000
+ 234 -13.12603 1.00000 -13.12603 1.00000
+ 235 -13.09357 1.00000 -13.09357 1.00000
+ 236 -12.57855 1.00000 -12.57855 1.00000
+ 237 -12.23240 1.00000 -12.23240 1.00000
+ 238 -12.15317 1.00000 -12.15317 1.00000
+ 239 -12.11345 1.00000 -12.11345 1.00000
+ 240 -11.04557 1.00000 -11.04557 1.00000
+ 241 0.37099 1.00000 0.37099 1.00000
+ 242 0.37621 1.00000 0.37621 1.00000
+ 243 0.37892 1.00000 0.37892 1.00000
+ 244 0.38587 1.00000 0.38587 1.00000
+ 245 0.84215 1.00000 0.84215 1.00000
+ 246 0.85672 1.00000 0.85672 1.00000
+ 247 0.92302 1.00000 0.92302 1.00000
+ 248 1.19463 1.00000 1.19463 1.00000
+ 249 1.27462 1.00000 1.27462 1.00000
+ 250 1.27712 1.00000 1.27712 1.00000
+ 251 1.30557 1.00000 1.30557 1.00000
+ 252 1.36556 1.00000 1.36556 1.00000
+ 253 1.39009 1.00000 1.39009 1.00000
+ 254 1.42333 1.00000 1.42333 1.00000
+ 255 1.42578 1.00000 1.42578 1.00000
+ 256 1.45101 1.00000 1.45101 1.00000
+ 257 1.47292 1.00000 1.47292 1.00000
+ 258 1.49665 1.00000 1.49665 1.00000
+ 259 1.50579 1.00000 1.50579 1.00000
+ 260 1.50992 1.00000 1.50992 1.00000
+ 261 1.52050 1.00000 1.52050 1.00000
+ 262 1.54993 1.00000 1.54993 1.00000
+ 263 1.58210 1.00000 1.58210 1.00000
+ 264 1.61607 1.00000 1.61607 1.00000
+ 265 1.64393 1.00000 1.64393 1.00000
+ 266 1.67035 1.00000 1.67035 1.00000
+ 267 1.68361 1.00000 1.68361 1.00000
+ 268 1.73699 1.00000 1.73699 1.00000
+ 269 1.76102 1.00000 1.76102 1.00000
+ 270 1.82704 1.00000 1.82704 1.00000
+ 271 1.83611 1.00000 1.83611 1.00000
+ 272 1.84949 1.00000 1.84949 1.00000
+ 273 1.88989 1.00000 1.88989 1.00000
+ 274 1.96489 1.00000 1.96489 1.00000
+ 275 2.05294 1.00000 2.05294 1.00000
+ 276 2.09254 1.00000 2.09254 1.00000
+ 277 2.09376 1.00000 2.09376 1.00000
+ 278 2.17453 1.00000 2.17453 1.00000
+ 279 2.18342 1.00000 2.18342 1.00000
+ 280 2.23894 1.00000 2.23894 1.00000
+ 281 2.34838 1.00000 2.34838 1.00000
+ 282 2.40229 1.00000 2.40229 1.00000
+ 283 2.42185 1.00000 2.42185 1.00000
+ 284 2.43613 1.00000 2.43613 1.00000
+ 285 2.47401 1.00000 2.47401 1.00000
+ 286 2.49171 1.00000 2.49171 1.00000
+ 287 2.56723 1.00000 2.56723 1.00000
+ 288 2.57737 1.00000 2.57737 1.00000
+ 289 2.64160 1.00000 2.64160 1.00000
+ 290 2.64340 1.00000 2.64340 1.00000
+ 291 2.67266 1.00000 2.67266 1.00000
+ 292 2.67448 1.00000 2.67448 1.00000
+ 293 2.71646 1.00000 2.71646 1.00000
+ 294 2.81737 1.00000 2.81737 1.00000
+ 295 2.81915 1.00000 2.81915 1.00000
+ 296 2.89501 1.00000 2.89501 1.00000
+ 297 2.90441 1.00000 2.90441 1.00000
+ 298 3.00488 1.00000 3.00488 1.00000
+ 299 3.10048 1.00000 3.10048 1.00000
+ 300 3.11255 1.00000 3.11255 1.00000
+ 301 3.19531 1.00000 3.19531 1.00000
+ 302 3.24777 1.00000 3.24777 1.00000
+ 303 3.25217 1.00000 3.25217 1.00000
+ 304 3.35370 1.00000 3.35370 1.00000
+ 305 3.42917 1.00000 3.42917 1.00000
+ 306 3.48700 1.00000 3.48700 1.00000
+ 307 3.52447 1.00000 3.52447 1.00000
+ 308 3.55448 1.00000 3.55448 1.00000
+ 309 3.61054 1.00000 3.61054 1.00000
+ 310 3.64573 1.00000 3.64573 1.00000
+ 311 3.94625 1.00000 3.94625 1.00000
+ 312 3.97162 1.00000 3.97162 1.00000
+ 313 3.98668 1.00000 3.98668 1.00000
+ 314 3.99707 1.00000 3.99707 1.00000
+ 315 4.00841 1.00000 4.00841 1.00000
+ 316 4.02967 1.00000 4.02967 1.00000
+ 317 4.03112 1.00000 4.03112 1.00000
+ 318 4.06755 1.00000 4.06755 1.00000
+ 319 4.08274 1.00000 4.08274 1.00000
+ 320 4.10916 1.00000 4.10916 1.00000
+ 321 4.11702 1.00000 4.11702 1.00000
+ 322 4.14887 1.00000 4.14887 1.00000
+ 323 4.15902 1.00000 4.15902 1.00000
+ 324 4.19643 1.00000 4.19643 1.00000
+ 325 4.20135 1.00000 4.20135 1.00000
+ 326 4.21377 1.00000 4.21377 1.00000
+ 327 4.23145 1.00000 4.23145 1.00000
+ 328 4.25813 1.00000 4.25813 1.00000
+ 329 4.26544 1.00000 4.26544 1.00000
+ 330 4.27910 1.00000 4.27910 1.00000
+ 331 4.28532 1.00000 4.28532 1.00000
+ 332 4.30729 1.00000 4.30729 1.00000
+ 333 4.30930 1.00000 4.30930 1.00000
+ 334 4.31584 1.00000 4.31584 1.00000
+ 335 4.35719 1.00000 4.35719 1.00000
+ 336 4.37538 1.00000 4.37538 1.00000
+ 337 4.39961 1.00000 4.39961 1.00000
+ 338 4.40128 1.00000 4.40128 1.00000
+ 339 4.44185 1.00000 4.44185 1.00000
+ 340 4.46047 1.00000 4.46047 1.00000
+ 341 4.48947 1.00000 4.48947 1.00000
+ 342 4.51619 1.00000 4.51619 1.00000
+ 343 4.52007 1.00000 4.52007 1.00000
+ 344 4.52942 1.00000 4.52942 1.00000
+ 345 4.52992 1.00000 4.52992 1.00000
+ 346 4.55628 1.00000 4.55628 1.00000
+ 347 4.56438 1.00000 4.56438 1.00000
+ 348 4.58800 1.00000 4.58800 1.00000
+ 349 4.59092 1.00000 4.59092 1.00000
+ 350 4.63274 1.00000 4.63274 1.00000
+ 351 4.63533 1.00000 4.63533 1.00000
+ 352 4.66238 1.00000 4.66238 1.00000
+ 353 4.67429 1.00000 4.67429 1.00000
+ 354 4.69892 1.00000 4.69892 1.00000
+ 355 4.70245 1.00000 4.70245 1.00000
+ 356 4.75048 1.00000 4.75048 1.00000
+ 357 4.75384 1.00000 4.75384 1.00000
+ 358 4.77040 1.00000 4.77040 1.00000
+ 359 4.80552 1.00000 4.80552 1.00000
+ 360 4.80605 1.00000 4.80605 1.00000
+ 361 4.84115 1.00000 4.84115 1.00000
+ 362 4.84590 1.00000 4.84590 1.00000
+ 363 4.85457 1.00000 4.85457 1.00000
+ 364 4.85730 1.00000 4.85730 1.00000
+ 365 4.90738 1.00000 4.90738 1.00000
+ 366 4.96677 1.00000 4.96677 1.00000
+ 367 4.99124 1.00000 4.99124 1.00000
+ 368 5.03173 1.00000 5.03173 1.00000
+ 369 5.05834 1.00000 5.05834 1.00000
+ 370 5.07538 1.00000 5.07538 1.00000
+ 371 5.08821 1.00000 5.08821 1.00000
+ 372 5.13679 1.00000 5.13679 1.00000
+ 373 5.18733 1.00000 5.18733 1.00000
+ 374 5.23920 1.00000 5.23920 1.00000
+ 375 5.28010 1.00000 5.28010 1.00000
+ 376 5.32241 1.00000 5.32241 1.00000
+ 377 5.38811 1.00000 5.38811 1.00000
+ 378 5.45598 1.00000 5.45598 1.00000
+ 379 5.47277 1.00000 5.47277 1.00000
+ 380 5.58766 1.00000 5.58766 1.00000
+ 381 5.63955 1.00000 5.63955 1.00000
+ 382 5.67269 1.00000 5.67269 1.00000
+ 383 5.69716 1.00000 5.69716 1.00000
+ 384 5.76327 1.00000 5.76327 1.00000
+ 385 7.45539 0.99992 7.45539 0.99992
+ 386 7.67838 0.99927 7.67838 0.99927
+ 387 7.92075 0.99184 7.92075 0.99184
+ 388 8.87132 0.00897 8.87132 0.00897
+ 389 11.71505 0.00000 11.71505 0.00000
+ 390 11.92109 0.00000 11.92109 0.00000
+ 391 12.43155 0.00000 12.43155 0.00000
+ 392 12.51544 0.00000 12.51544 0.00000
+ 393 12.53915 0.00000 12.53915 0.00000
+ 394 12.56285 0.00000 12.56285 0.00000
+ 395 12.60019 0.00000 12.60019 0.00000
+ 396 12.61719 0.00000 12.61719 0.00000
+ 397 12.63272 0.00000 12.63272 0.00000
+ 398 12.77282 0.00000 12.77282 0.00000
+ 399 12.77576 0.00000 12.77576 0.00000
+ 400 12.98046 0.00000 12.98046 0.00000
+ 401 13.16517 0.00000 13.16517 0.00000
+ 402 13.23979 0.00000 13.23979 0.00000
+ 403 13.24413 0.00000 13.24413 0.00000
+ 404 13.38393 0.00000 13.38393 0.00000
+ 405 13.93105 0.00000 13.93105 0.00000
+ 406 14.06864 0.00000 14.06864 0.00000
+ 407 14.06953 0.00000 14.06953 0.00000
+ 408 14.12338 0.00000 14.12338 0.00000
+ 409 14.21266 0.00000 14.21266 0.00000
+ 410 14.22550 0.00000 14.22550 0.00000
+ 411 14.36114 0.00000 14.36114 0.00000
+ 412 14.46554 0.00000 14.46554 0.00000
+ 413 14.53466 0.00000 14.53466 0.00000
+ 414 14.57156 0.00000 14.57156 0.00000
+ 415 14.59905 0.00000 14.59905 0.00000
+ 416 14.64863 0.00000 14.64863 0.00000
+ 417 14.82214 0.00000 14.82214 0.00000
+ 418 14.89035 0.00000 14.89035 0.00000
+ 419 14.94874 0.00000 14.94874 0.00000
+ 420 15.03081 0.00000 15.03081 0.00000
+ 421 15.05260 0.00000 15.05260 0.00000
+ 422 15.11574 0.00000 15.11574 0.00000
+ 423 15.16785 0.00000 15.16785 0.00000
+ 424 15.18112 0.00000 15.18112 0.00000
+ 425 15.26397 0.00000 15.26397 0.00000
+ 426 15.28537 0.00000 15.28537 0.00000
+ 427 15.42927 0.00000 15.42927 0.00000
+ 428 15.43457 0.00000 15.43457 0.00000
+ 429 15.52608 0.00000 15.52608 0.00000
+ 430 15.56301 0.00000 15.56301 0.00000
+ 431 15.64348 0.00000 15.64348 0.00000
+ 432 15.66808 0.00000 15.66808 0.00000
+ 433 15.71843 0.00000 15.71843 0.00000
+ 434 15.75784 0.00000 15.75784 0.00000
+ 435 15.79436 0.00000 15.79436 0.00000
+ 436 15.91007 0.00000 15.91007 0.00000
+ 437 15.94298 0.00000 15.94298 0.00000
+ 438 15.98343 0.00000 15.98343 0.00000
+ 439 16.24858 0.00000 16.24858 0.00000
+ 440 16.35184 0.00000 16.35184 0.00000
+ 441 16.35653 0.00000 16.35653 0.00000
+ 442 16.40426 0.00000 16.40426 0.00000
+ 443 16.51187 0.00000 16.51187 0.00000
+ 444 16.52636 0.00000 16.52636 0.00000
+ 445 16.55716 0.00000 16.55716 0.00000
+ 446 16.68601 0.00000 16.68601 0.00000
+ 447 16.69554 0.00000 16.69554 0.00000
+ 448 16.72067 0.00000 16.72067 0.00000
+ 449 16.79440 0.00000 16.79440 0.00000
+ 450 16.81792 0.00000 16.81792 0.00000
+ 451 16.85117 0.00000 16.85117 0.00000
+ 452 16.87115 0.00000 16.87115 0.00000
+ 453 17.00244 0.00000 17.00244 0.00000
+ 454 17.03028 0.00000 17.03028 0.00000
+ 455 17.04960 0.00000 17.04960 0.00000
+ 456 17.06811 0.00000 17.06811 0.00000
+ 457 17.09079 0.00000 17.09079 0.00000
+ 458 17.12817 0.00000 17.12817 0.00000
+ 459 17.17282 0.00000 17.17282 0.00000
+ 460 17.22591 0.00000 17.22591 0.00000
+ 461 17.25131 0.00000 17.25131 0.00000
+ 462 17.29130 0.00000 17.29130 0.00000
+ 463 17.32905 0.00000 17.32905 0.00000
+ 464 17.36256 0.00000 17.36256 0.00000
+ 465 17.43166 0.00000 17.43166 0.00000
+ 466 17.43458 0.00000 17.43458 0.00000
+ 467 17.43972 0.00000 17.43972 0.00000
+ 468 17.54495 0.00000 17.54495 0.00000
+ 469 17.58375 0.00000 17.58375 0.00000
+
+Fermi level: 8.40079
+
+Gap: 0.951 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00641 -0.01960 -0.01012
+ 1 Mg -0.04509 -0.03540 0.02266
+ 2 Mg -0.01799 0.04691 -0.05775
+ 3 Mg 0.05088 -0.06310 0.02144
+ 4 Mg -0.03891 -0.05566 0.10123
+ 5 Mg 0.00701 0.07727 -0.01170
+ 6 Mg -0.03534 0.01860 -0.05531
+ 7 Mg 0.07735 0.05539 -0.01094
+ 8 Mg -0.01826 -0.01328 -0.03603
+ 9 Mg 0.02062 -0.03022 -0.04004
+ 10 Mg 0.04127 -0.01405 -0.07466
+ 11 Mg -0.00213 -0.02155 -0.01104
+ 12 Mg -0.00975 -0.02495 0.07207
+ 13 Mg 0.02207 0.03363 0.00656
+ 14 Mg 0.11477 -0.02942 0.01666
+ 15 Mg -0.00263 0.05710 0.01452
+ 16 Mg 0.06852 -0.00435 0.01944
+ 17 Mg -0.02201 -0.00430 0.01796
+ 18 Mg -0.05855 0.03564 0.06836
+ 19 Mg -0.00850 0.17294 0.03710
+ 20 Mg -0.02972 -0.04217 -0.01073
+ 21 Mg 0.01429 0.08484 0.05208
+ 22 Mg -0.01350 -0.03104 0.00455
+ 23 Mg 0.03906 -0.02314 -0.04448
+ 24 Mg 0.07425 -0.00706 0.02608
+ 25 Mg -0.03152 0.05763 -0.03338
+ 26 Mg -0.02184 -0.04489 0.01238
+ 27 Mg -0.03145 0.07133 0.01101
+ 28 Mg -0.01857 -0.01823 0.06918
+ 29 Mg 0.05237 -0.01865 -0.02794
+ 30 Mg -0.02012 -0.01445 -0.03406
+ 31 Mg 0.01583 -0.00960 0.00524
+ 32 Mg 0.02725 0.00623 -0.01918
+ 33 Mg -0.08109 -0.03398 -0.00551
+ 34 Mg 0.02548 -0.02271 -0.01870
+ 35 Mg 0.00598 -0.07103 0.04476
+ 36 Mg -0.01398 0.03056 0.03161
+ 37 Mg -0.05431 -0.02450 -0.01655
+ 38 Mg -0.00257 -0.02037 -0.01399
+ 39 Mg 0.03171 -0.03489 -0.01778
+ 40 Mg 0.00127 -0.01138 0.01457
+ 41 Mg 0.02300 0.00610 -0.00387
+ 42 Mg -0.05079 0.04208 -0.03558
+ 43 Mg -0.02704 -0.00350 0.01345
+ 44 Mg 0.01949 -0.00866 -0.05802
+ 45 Mg -0.05168 -0.03911 0.00521
+ 46 Mg 0.06021 0.01538 0.11462
+ 47 Mg -0.06661 0.03943 -0.10945
+ 48 O -0.00328 -0.04935 -0.02362
+ 49 O 0.01831 -0.01216 0.00238
+ 50 O -0.00768 0.03495 -0.00148
+ 51 O -0.00015 0.01754 -0.02615
+ 52 O 0.00623 0.01237 0.01599
+ 53 O -0.03970 0.02953 0.03543
+ 54 O 0.11647 -0.05473 -0.01041
+ 55 O -0.01206 0.18449 0.02364
+ 56 O -0.05818 0.07897 -0.02649
+ 57 O 0.09449 0.01505 -0.03070
+ 58 O -0.08104 0.03661 -0.02692
+ 59 O 0.00434 -0.00729 0.03210
+ 60 O 0.02334 -0.19163 -0.00612
+ 61 O 0.02388 0.05412 0.05946
+ 62 O -0.03593 -0.02440 0.07850
+ 63 O 0.04183 0.04557 -0.00843
+ 64 O 0.00974 -0.04179 -0.00188
+ 65 O 0.00674 0.01789 0.02439
+ 66 O -0.04453 0.01823 0.03730
+ 67 O -0.01466 0.08932 -0.05114
+ 68 O -0.02967 0.01604 -0.05671
+ 69 O 0.00723 0.05141 -0.07541
+ 70 O -0.03013 0.02357 -0.05285
+ 71 O -0.09935 0.00028 -0.07442
+ 72 O -0.05161 -0.00795 0.03183
+ 73 O 0.01773 0.05050 0.06347
+ 74 O 0.04500 -0.11403 0.04400
+ 75 O 0.06856 -0.01841 -0.04394
+ 76 O -0.05056 -0.08353 0.08149
+ 77 O 0.00619 0.01714 0.02220
+ 78 O -0.00908 0.03499 0.00084
+ 79 O -0.07288 -0.01605 0.05868
+ 80 O -0.07057 0.01989 -0.01759
+ 81 O -0.06605 -0.05687 0.01475
+ 82 O 0.02312 -0.00265 0.02278
+ 83 O -0.01221 0.01017 -0.12287
+ 84 O 0.00555 0.01238 0.01751
+ 85 O 0.09154 -0.00287 0.00613
+ 86 O 0.01535 -0.01207 0.00659
+ 87 O -0.00555 -0.01628 0.01486
+ 88 O -0.07768 -0.04452 0.03496
+ 89 O 0.00651 0.03503 -0.06505
+ 90 O 0.04805 0.03525 -0.02247
+ 91 O -0.02753 0.01187 -0.01294
+ 92 O 0.05586 -0.03676 -0.05627
+ 93 O 0.00126 -0.01164 0.01543
+ 94 O 0.05385 0.01060 -0.02619
+ 95 O -0.00465 0.01472 0.00479
+ 96 O 0.07393 -0.02809 0.12032
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ OOMg MgOOMg
+ MgO Mg Mgg Mg
+ O MgOO O OMOO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg Mg MO Mgg MO Mg
+ MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.299661 0.188791 7.843666 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.606454 -2.113582 7.119266 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157090 5.283619 7.809119 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436247 2.926316 7.065189 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.907021 0.099278 7.854040 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.698329 0.566211 6.415158 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.593867 -2.258845 7.122177 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.041693 -1.850262 5.704273 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.658667 -1.264818 4.291863 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.030348 5.198228 7.858061 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.660449 5.668742 6.394995 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.798537 2.847740 7.249216 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.747354 3.227564 5.703610 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.820098 3.821004 4.282225 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.444783 0.527500 6.453297 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.926699 0.789529 5.039325 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.696750 1.420885 3.582129 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.145055 -1.736538 5.699313 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.630757 -1.400122 4.226893 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007123 -0.822255 2.854954 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.592884 5.631661 6.443152 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.052024 6.077997 4.885131 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.719755 6.654232 3.540757 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.237342 3.326652 5.737379 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.693935 3.638042 4.356154 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.919690 4.357024 2.782536 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.981852 1.056637 5.008896 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.435035 1.432159 3.580822 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.871509 1.853264 2.162504 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.154253 -0.802511 2.834452 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.623954 -0.372940 1.375190 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.001541 0.046570 -0.010562 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.082127 6.100934 4.976499 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.607215 6.559006 3.485932 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.019082 7.118594 2.028371 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.243297 4.222700 2.824901 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.741100 4.705586 1.393386 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.806951 5.121972 0.046625 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.016684 1.932593 2.149417 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.462255 2.373041 0.707703 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.709166 -0.393330 1.427478 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.164970 0.010276 -0.003886 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.124701 7.019993 2.131908 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.608619 7.425900 0.650006 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.873468 4.675065 1.498893 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.361864 5.090049 -0.023613 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.606305 2.316134 0.734605 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.723570 7.470677 0.717681 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.035377 4.288431 4.369171 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.300352 -0.158076 4.659625 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.251453 7.750533 3.897593 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.382101 4.891343 4.611924 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.111460 2.631389 3.931302 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.938714 -0.315276 4.707826 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.830774 0.357572 3.225960 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.910898 7.736187 3.846837 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.808550 8.240382 2.479943 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.298629 8.618157 1.052355 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.144372 5.204796 4.609460 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.836611 5.407295 3.189035 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.113606 2.065265 3.953448 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.739557 3.035055 2.507069 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.199422 3.505591 1.067421 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.864831 0.156103 3.158679 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.893297 0.716131 1.721771 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.886837 1.162332 0.365245 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.832301 8.268738 2.373083 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.865842 8.686406 1.023726 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.737116 6.445862 8.236325 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.985109 5.735261 2.880302 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.748487 5.945195 1.777600 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.059512 6.235563 0.499186 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.575212 3.024462 2.481939 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.013795 3.472410 1.078418 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.633877 1.276979 8.276836 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.333636 0.811845 1.758453 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.738242 1.238747 0.342848 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.295899 -1.019817 7.488411 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.438436 6.450963 8.144616 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.270729 6.871260 6.761570 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.767761 7.196782 5.328807 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.508991 5.848805 1.659351 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.925825 6.322960 0.208133 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.532376 4.067473 7.589544 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.549319 1.336375 8.161559 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.124698 1.751059 6.802280 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.587711 2.054850 5.431938 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.833019 -1.023866 7.494727 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.497014 -0.510479 6.080943 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.875201 6.750311 6.788273 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.627482 7.346906 5.387644 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.692642 4.033473 7.417520 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.447908 4.505073 6.050238 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.097437 1.635370 6.805856 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.586206 2.154390 5.330994 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.763563 -0.753732 6.076120 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.076113 4.403585 6.415218 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:17:37 100.750288 -3.40 -0.0000
+iter: 2 18:17:43 100.749628 -4.44 -3.49 -0.0000
+iter: 3 18:17:48 100.749302c -5.34 -3.50 +0.0000
+iter: 4 18:17:53 100.748766c -5.45 -3.64 +0.0000
+iter: 5 18:17:58 100.749048c -5.71 -3.81 +0.0000
+iter: 6 18:18:03 100.748942c -6.41 -4.33c +0.0000
+iter: 7 18:18:08 100.748950c -6.44 -4.37c -0.0000
+iter: 8 18:18:13 100.749080c -7.33 -4.62c -0.0000
+iter: 9 18:18:18 100.749048c -7.88c -4.84c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-9.402150, -4.809471, 3.354676) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1196.068096
+Potential: +1840.168811
+External: +0.000000
+XC: -552.675776
+Entropy (-ST): -0.023773
+Local: +9.335996
+SIC: +0.000000
+--------------------------
+Free energy: +100.737162
+Extrapolated: +100.749048
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.03473 1.00000 -67.03473 1.00000
+ 1 -67.03080 1.00000 -67.03080 1.00000
+ 2 -67.02413 1.00000 -67.02413 1.00000
+ 3 -67.00142 1.00000 -67.00142 1.00000
+ 4 -66.99695 1.00000 -66.99695 1.00000
+ 5 -66.99507 1.00000 -66.99507 1.00000
+ 6 -66.98969 1.00000 -66.98969 1.00000
+ 7 -66.98697 1.00000 -66.98697 1.00000
+ 8 -66.98569 1.00000 -66.98569 1.00000
+ 9 -66.96457 1.00000 -66.96457 1.00000
+ 10 -66.96107 1.00000 -66.96107 1.00000
+ 11 -66.95619 1.00000 -66.95619 1.00000
+ 12 -66.95091 1.00000 -66.95091 1.00000
+ 13 -66.94934 1.00000 -66.94934 1.00000
+ 14 -66.94817 1.00000 -66.94817 1.00000
+ 15 -66.92508 1.00000 -66.92508 1.00000
+ 16 -66.88458 1.00000 -66.88458 1.00000
+ 17 -66.87584 1.00000 -66.87584 1.00000
+ 18 -66.87226 1.00000 -66.87226 1.00000
+ 19 -66.86594 1.00000 -66.86594 1.00000
+ 20 -66.86447 1.00000 -66.86447 1.00000
+ 21 -66.85712 1.00000 -66.85712 1.00000
+ 22 -66.85455 1.00000 -66.85455 1.00000
+ 23 -66.82738 1.00000 -66.82738 1.00000
+ 24 -66.82318 1.00000 -66.82318 1.00000
+ 25 -66.81201 1.00000 -66.81201 1.00000
+ 26 -66.79207 1.00000 -66.79207 1.00000
+ 27 -66.79145 1.00000 -66.79145 1.00000
+ 28 -66.78249 1.00000 -66.78249 1.00000
+ 29 -66.77422 1.00000 -66.77422 1.00000
+ 30 -66.72353 1.00000 -66.72353 1.00000
+ 31 -66.71897 1.00000 -66.71897 1.00000
+ 32 -66.71820 1.00000 -66.71820 1.00000
+ 33 -66.71578 1.00000 -66.71578 1.00000
+ 34 -66.71425 1.00000 -66.71425 1.00000
+ 35 -66.71137 1.00000 -66.71137 1.00000
+ 36 -66.61056 1.00000 -66.61056 1.00000
+ 37 -66.60525 1.00000 -66.60525 1.00000
+ 38 -66.56919 1.00000 -66.56919 1.00000
+ 39 -66.56648 1.00000 -66.56648 1.00000
+ 40 -66.52212 1.00000 -66.52212 1.00000
+ 41 -66.51526 1.00000 -66.51526 1.00000
+ 42 -66.50203 1.00000 -66.50203 1.00000
+ 43 -66.47561 1.00000 -66.47561 1.00000
+ 44 -66.34922 1.00000 -66.34922 1.00000
+ 45 -66.28303 1.00000 -66.28303 1.00000
+ 46 -66.26520 1.00000 -66.26520 1.00000
+ 47 -66.25798 1.00000 -66.25798 1.00000
+ 48 -33.79303 1.00000 -33.79303 1.00000
+ 49 -33.78876 1.00000 -33.78876 1.00000
+ 50 -33.78356 1.00000 -33.78356 1.00000
+ 51 -33.77421 1.00000 -33.77421 1.00000
+ 52 -33.76847 1.00000 -33.76847 1.00000
+ 53 -33.76686 1.00000 -33.76686 1.00000
+ 54 -33.76524 1.00000 -33.76524 1.00000
+ 55 -33.76445 1.00000 -33.76445 1.00000
+ 56 -33.76372 1.00000 -33.76372 1.00000
+ 57 -33.75916 1.00000 -33.75916 1.00000
+ 58 -33.75320 1.00000 -33.75320 1.00000
+ 59 -33.74889 1.00000 -33.74889 1.00000
+ 60 -33.74240 1.00000 -33.74240 1.00000
+ 61 -33.74193 1.00000 -33.74193 1.00000
+ 62 -33.73966 1.00000 -33.73966 1.00000
+ 63 -33.73761 1.00000 -33.73761 1.00000
+ 64 -33.73617 1.00000 -33.73617 1.00000
+ 65 -33.73097 1.00000 -33.73097 1.00000
+ 66 -33.72729 1.00000 -33.72729 1.00000
+ 67 -33.72549 1.00000 -33.72549 1.00000
+ 68 -33.72473 1.00000 -33.72473 1.00000
+ 69 -33.72332 1.00000 -33.72332 1.00000
+ 70 -33.71954 1.00000 -33.71954 1.00000
+ 71 -33.71840 1.00000 -33.71840 1.00000
+ 72 -33.71729 1.00000 -33.71729 1.00000
+ 73 -33.71473 1.00000 -33.71473 1.00000
+ 74 -33.71270 1.00000 -33.71270 1.00000
+ 75 -33.71099 1.00000 -33.71099 1.00000
+ 76 -33.71015 1.00000 -33.71015 1.00000
+ 77 -33.70686 1.00000 -33.70686 1.00000
+ 78 -33.70175 1.00000 -33.70175 1.00000
+ 79 -33.69998 1.00000 -33.69998 1.00000
+ 80 -33.69831 1.00000 -33.69831 1.00000
+ 81 -33.69552 1.00000 -33.69552 1.00000
+ 82 -33.69000 1.00000 -33.69000 1.00000
+ 83 -33.68840 1.00000 -33.68840 1.00000
+ 84 -33.68644 1.00000 -33.68644 1.00000
+ 85 -33.68501 1.00000 -33.68501 1.00000
+ 86 -33.68132 1.00000 -33.68132 1.00000
+ 87 -33.68053 1.00000 -33.68053 1.00000
+ 88 -33.67772 1.00000 -33.67772 1.00000
+ 89 -33.67301 1.00000 -33.67301 1.00000
+ 90 -33.66994 1.00000 -33.66994 1.00000
+ 91 -33.66732 1.00000 -33.66732 1.00000
+ 92 -33.66655 1.00000 -33.66655 1.00000
+ 93 -33.66444 1.00000 -33.66444 1.00000
+ 94 -33.65948 1.00000 -33.65948 1.00000
+ 95 -33.64586 1.00000 -33.64586 1.00000
+ 96 -33.63968 1.00000 -33.63968 1.00000
+ 97 -33.63183 1.00000 -33.63183 1.00000
+ 98 -33.61941 1.00000 -33.61941 1.00000
+ 99 -33.61693 1.00000 -33.61693 1.00000
+ 100 -33.61479 1.00000 -33.61479 1.00000
+ 101 -33.61427 1.00000 -33.61427 1.00000
+ 102 -33.61075 1.00000 -33.61075 1.00000
+ 103 -33.60923 1.00000 -33.60923 1.00000
+ 104 -33.60820 1.00000 -33.60820 1.00000
+ 105 -33.60694 1.00000 -33.60694 1.00000
+ 106 -33.60566 1.00000 -33.60566 1.00000
+ 107 -33.60240 1.00000 -33.60240 1.00000
+ 108 -33.60142 1.00000 -33.60142 1.00000
+ 109 -33.60091 1.00000 -33.60091 1.00000
+ 110 -33.59881 1.00000 -33.59881 1.00000
+ 111 -33.59197 1.00000 -33.59197 1.00000
+ 112 -33.59141 1.00000 -33.59141 1.00000
+ 113 -33.58817 1.00000 -33.58817 1.00000
+ 114 -33.58668 1.00000 -33.58668 1.00000
+ 115 -33.57700 1.00000 -33.57700 1.00000
+ 116 -33.57336 1.00000 -33.57336 1.00000
+ 117 -33.57173 1.00000 -33.57173 1.00000
+ 118 -33.57057 1.00000 -33.57057 1.00000
+ 119 -33.56581 1.00000 -33.56581 1.00000
+ 120 -33.56459 1.00000 -33.56459 1.00000
+ 121 -33.56337 1.00000 -33.56337 1.00000
+ 122 -33.55503 1.00000 -33.55503 1.00000
+ 123 -33.55104 1.00000 -33.55104 1.00000
+ 124 -33.54147 1.00000 -33.54147 1.00000
+ 125 -33.53988 1.00000 -33.53988 1.00000
+ 126 -33.53795 1.00000 -33.53795 1.00000
+ 127 -33.53553 1.00000 -33.53553 1.00000
+ 128 -33.53172 1.00000 -33.53172 1.00000
+ 129 -33.52918 1.00000 -33.52918 1.00000
+ 130 -33.52527 1.00000 -33.52527 1.00000
+ 131 -33.52019 1.00000 -33.52019 1.00000
+ 132 -33.51456 1.00000 -33.51456 1.00000
+ 133 -33.51210 1.00000 -33.51210 1.00000
+ 134 -33.51001 1.00000 -33.51001 1.00000
+ 135 -33.50502 1.00000 -33.50502 1.00000
+ 136 -33.49946 1.00000 -33.49946 1.00000
+ 137 -33.49193 1.00000 -33.49193 1.00000
+ 138 -33.48034 1.00000 -33.48034 1.00000
+ 139 -33.47892 1.00000 -33.47892 1.00000
+ 140 -33.47580 1.00000 -33.47580 1.00000
+ 141 -33.47571 1.00000 -33.47571 1.00000
+ 142 -33.47184 1.00000 -33.47184 1.00000
+ 143 -33.46324 1.00000 -33.46324 1.00000
+ 144 -33.46215 1.00000 -33.46215 1.00000
+ 145 -33.45938 1.00000 -33.45938 1.00000
+ 146 -33.45434 1.00000 -33.45434 1.00000
+ 147 -33.45137 1.00000 -33.45137 1.00000
+ 148 -33.45041 1.00000 -33.45041 1.00000
+ 149 -33.44858 1.00000 -33.44858 1.00000
+ 150 -33.43032 1.00000 -33.43032 1.00000
+ 151 -33.42584 1.00000 -33.42584 1.00000
+ 152 -33.42538 1.00000 -33.42538 1.00000
+ 153 -33.41670 1.00000 -33.41670 1.00000
+ 154 -33.41278 1.00000 -33.41278 1.00000
+ 155 -33.40188 1.00000 -33.40188 1.00000
+ 156 -33.37128 1.00000 -33.37128 1.00000
+ 157 -33.35890 1.00000 -33.35890 1.00000
+ 158 -33.35293 1.00000 -33.35293 1.00000
+ 159 -33.34733 1.00000 -33.34733 1.00000
+ 160 -33.33400 1.00000 -33.33400 1.00000
+ 161 -33.33166 1.00000 -33.33166 1.00000
+ 162 -33.32256 1.00000 -33.32256 1.00000
+ 163 -33.30656 1.00000 -33.30656 1.00000
+ 164 -33.30302 1.00000 -33.30302 1.00000
+ 165 -33.29927 1.00000 -33.29927 1.00000
+ 166 -33.28236 1.00000 -33.28236 1.00000
+ 167 -33.28201 1.00000 -33.28201 1.00000
+ 168 -33.26973 1.00000 -33.26973 1.00000
+ 169 -33.26829 1.00000 -33.26829 1.00000
+ 170 -33.26529 1.00000 -33.26529 1.00000
+ 171 -33.26295 1.00000 -33.26295 1.00000
+ 172 -33.26017 1.00000 -33.26017 1.00000
+ 173 -33.24436 1.00000 -33.24436 1.00000
+ 174 -33.22998 1.00000 -33.22998 1.00000
+ 175 -33.22978 1.00000 -33.22978 1.00000
+ 176 -33.21547 1.00000 -33.21547 1.00000
+ 177 -33.20378 1.00000 -33.20378 1.00000
+ 178 -33.19109 1.00000 -33.19109 1.00000
+ 179 -33.17069 1.00000 -33.17069 1.00000
+ 180 -33.10955 1.00000 -33.10955 1.00000
+ 181 -33.09119 1.00000 -33.09119 1.00000
+ 182 -33.04766 1.00000 -33.04766 1.00000
+ 183 -33.03385 1.00000 -33.03385 1.00000
+ 184 -33.03291 1.00000 -33.03291 1.00000
+ 185 -33.03135 1.00000 -33.03135 1.00000
+ 186 -33.01644 1.00000 -33.01644 1.00000
+ 187 -33.01038 1.00000 -33.01038 1.00000
+ 188 -33.00298 1.00000 -33.00298 1.00000
+ 189 -32.97172 1.00000 -32.97172 1.00000
+ 190 -32.94957 1.00000 -32.94957 1.00000
+ 191 -32.92536 1.00000 -32.92536 1.00000
+ 192 -14.47472 1.00000 -14.47472 1.00000
+ 193 -14.01586 1.00000 -14.01586 1.00000
+ 194 -13.97769 1.00000 -13.97769 1.00000
+ 195 -13.95793 1.00000 -13.95793 1.00000
+ 196 -13.93886 1.00000 -13.93886 1.00000
+ 197 -13.93794 1.00000 -13.93794 1.00000
+ 198 -13.88855 1.00000 -13.88855 1.00000
+ 199 -13.83440 1.00000 -13.83440 1.00000
+ 200 -13.78640 1.00000 -13.78640 1.00000
+ 201 -13.77379 1.00000 -13.77379 1.00000
+ 202 -13.74435 1.00000 -13.74435 1.00000
+ 203 -13.68600 1.00000 -13.68600 1.00000
+ 204 -13.64364 1.00000 -13.64364 1.00000
+ 205 -13.61291 1.00000 -13.61291 1.00000
+ 206 -13.58488 1.00000 -13.58488 1.00000
+ 207 -13.54692 1.00000 -13.54692 1.00000
+ 208 -13.52266 1.00000 -13.52266 1.00000
+ 209 -13.49249 1.00000 -13.49249 1.00000
+ 210 -13.48681 1.00000 -13.48681 1.00000
+ 211 -13.45286 1.00000 -13.45286 1.00000
+ 212 -13.44729 1.00000 -13.44729 1.00000
+ 213 -13.43202 1.00000 -13.43202 1.00000
+ 214 -13.42921 1.00000 -13.42921 1.00000
+ 215 -13.42481 1.00000 -13.42481 1.00000
+ 216 -13.40408 1.00000 -13.40408 1.00000
+ 217 -13.38636 1.00000 -13.38636 1.00000
+ 218 -13.37730 1.00000 -13.37730 1.00000
+ 219 -13.37589 1.00000 -13.37589 1.00000
+ 220 -13.36085 1.00000 -13.36085 1.00000
+ 221 -13.35048 1.00000 -13.35048 1.00000
+ 222 -13.32201 1.00000 -13.32201 1.00000
+ 223 -13.31491 1.00000 -13.31491 1.00000
+ 224 -13.29875 1.00000 -13.29875 1.00000
+ 225 -13.28984 1.00000 -13.28984 1.00000
+ 226 -13.28322 1.00000 -13.28322 1.00000
+ 227 -13.22041 1.00000 -13.22041 1.00000
+ 228 -13.21723 1.00000 -13.21723 1.00000
+ 229 -13.20117 1.00000 -13.20117 1.00000
+ 230 -13.19848 1.00000 -13.19848 1.00000
+ 231 -13.16641 1.00000 -13.16641 1.00000
+ 232 -13.12444 1.00000 -13.12444 1.00000
+ 233 -13.12263 1.00000 -13.12263 1.00000
+ 234 -13.11296 1.00000 -13.11296 1.00000
+ 235 -13.07965 1.00000 -13.07965 1.00000
+ 236 -12.55328 1.00000 -12.55328 1.00000
+ 237 -12.21541 1.00000 -12.21541 1.00000
+ 238 -12.13005 1.00000 -12.13005 1.00000
+ 239 -12.08835 1.00000 -12.08835 1.00000
+ 240 -11.01252 1.00000 -11.01252 1.00000
+ 241 0.36662 1.00000 0.36662 1.00000
+ 242 0.37216 1.00000 0.37216 1.00000
+ 243 0.37417 1.00000 0.37417 1.00000
+ 244 0.38132 1.00000 0.38132 1.00000
+ 245 0.83554 1.00000 0.83554 1.00000
+ 246 0.85256 1.00000 0.85256 1.00000
+ 247 0.91898 1.00000 0.91898 1.00000
+ 248 1.18574 1.00000 1.18574 1.00000
+ 249 1.26738 1.00000 1.26738 1.00000
+ 250 1.27118 1.00000 1.27118 1.00000
+ 251 1.30642 1.00000 1.30642 1.00000
+ 252 1.36413 1.00000 1.36413 1.00000
+ 253 1.38047 1.00000 1.38047 1.00000
+ 254 1.41806 1.00000 1.41806 1.00000
+ 255 1.42162 1.00000 1.42162 1.00000
+ 256 1.45172 1.00000 1.45172 1.00000
+ 257 1.47043 1.00000 1.47043 1.00000
+ 258 1.49713 1.00000 1.49713 1.00000
+ 259 1.49958 1.00000 1.49958 1.00000
+ 260 1.50346 1.00000 1.50346 1.00000
+ 261 1.51549 1.00000 1.51549 1.00000
+ 262 1.54910 1.00000 1.54910 1.00000
+ 263 1.57262 1.00000 1.57262 1.00000
+ 264 1.61656 1.00000 1.61656 1.00000
+ 265 1.64377 1.00000 1.64377 1.00000
+ 266 1.66631 1.00000 1.66631 1.00000
+ 267 1.67918 1.00000 1.67918 1.00000
+ 268 1.73875 1.00000 1.73875 1.00000
+ 269 1.76508 1.00000 1.76508 1.00000
+ 270 1.82713 1.00000 1.82713 1.00000
+ 271 1.83223 1.00000 1.83223 1.00000
+ 272 1.84808 1.00000 1.84808 1.00000
+ 273 1.88850 1.00000 1.88850 1.00000
+ 274 1.96873 1.00000 1.96873 1.00000
+ 275 2.05810 1.00000 2.05810 1.00000
+ 276 2.08851 1.00000 2.08851 1.00000
+ 277 2.09094 1.00000 2.09094 1.00000
+ 278 2.17070 1.00000 2.17070 1.00000
+ 279 2.18484 1.00000 2.18484 1.00000
+ 280 2.24356 1.00000 2.24356 1.00000
+ 281 2.34374 1.00000 2.34374 1.00000
+ 282 2.39521 1.00000 2.39521 1.00000
+ 283 2.42154 1.00000 2.42154 1.00000
+ 284 2.43606 1.00000 2.43606 1.00000
+ 285 2.47305 1.00000 2.47305 1.00000
+ 286 2.49849 1.00000 2.49849 1.00000
+ 287 2.56668 1.00000 2.56668 1.00000
+ 288 2.57851 1.00000 2.57851 1.00000
+ 289 2.64159 1.00000 2.64159 1.00000
+ 290 2.64368 1.00000 2.64368 1.00000
+ 291 2.66903 1.00000 2.66903 1.00000
+ 292 2.67747 1.00000 2.67747 1.00000
+ 293 2.71410 1.00000 2.71410 1.00000
+ 294 2.81476 1.00000 2.81476 1.00000
+ 295 2.81860 1.00000 2.81860 1.00000
+ 296 2.89599 1.00000 2.89599 1.00000
+ 297 2.90716 1.00000 2.90716 1.00000
+ 298 3.00922 1.00000 3.00922 1.00000
+ 299 3.09856 1.00000 3.09856 1.00000
+ 300 3.11299 1.00000 3.11299 1.00000
+ 301 3.19822 1.00000 3.19822 1.00000
+ 302 3.24297 1.00000 3.24297 1.00000
+ 303 3.24957 1.00000 3.24957 1.00000
+ 304 3.34795 1.00000 3.34795 1.00000
+ 305 3.42946 1.00000 3.42946 1.00000
+ 306 3.48633 1.00000 3.48633 1.00000
+ 307 3.52087 1.00000 3.52087 1.00000
+ 308 3.55041 1.00000 3.55041 1.00000
+ 309 3.61385 1.00000 3.61385 1.00000
+ 310 3.65600 1.00000 3.65600 1.00000
+ 311 3.94082 1.00000 3.94082 1.00000
+ 312 3.96840 1.00000 3.96840 1.00000
+ 313 3.98788 1.00000 3.98788 1.00000
+ 314 3.99789 1.00000 3.99789 1.00000
+ 315 4.00695 1.00000 4.00695 1.00000
+ 316 4.02525 1.00000 4.02525 1.00000
+ 317 4.03068 1.00000 4.03068 1.00000
+ 318 4.06232 1.00000 4.06232 1.00000
+ 319 4.08353 1.00000 4.08353 1.00000
+ 320 4.10586 1.00000 4.10586 1.00000
+ 321 4.11693 1.00000 4.11693 1.00000
+ 322 4.14249 1.00000 4.14249 1.00000
+ 323 4.15672 1.00000 4.15672 1.00000
+ 324 4.19399 1.00000 4.19399 1.00000
+ 325 4.19751 1.00000 4.19751 1.00000
+ 326 4.20896 1.00000 4.20896 1.00000
+ 327 4.22851 1.00000 4.22851 1.00000
+ 328 4.25029 1.00000 4.25029 1.00000
+ 329 4.26424 1.00000 4.26424 1.00000
+ 330 4.27602 1.00000 4.27602 1.00000
+ 331 4.28302 1.00000 4.28302 1.00000
+ 332 4.30560 1.00000 4.30560 1.00000
+ 333 4.31031 1.00000 4.31031 1.00000
+ 334 4.31270 1.00000 4.31270 1.00000
+ 335 4.35515 1.00000 4.35515 1.00000
+ 336 4.37470 1.00000 4.37470 1.00000
+ 337 4.39550 1.00000 4.39550 1.00000
+ 338 4.40031 1.00000 4.40031 1.00000
+ 339 4.44054 1.00000 4.44054 1.00000
+ 340 4.46375 1.00000 4.46375 1.00000
+ 341 4.48598 1.00000 4.48598 1.00000
+ 342 4.51713 1.00000 4.51713 1.00000
+ 343 4.51932 1.00000 4.51932 1.00000
+ 344 4.52356 1.00000 4.52356 1.00000
+ 345 4.53333 1.00000 4.53333 1.00000
+ 346 4.55609 1.00000 4.55609 1.00000
+ 347 4.56223 1.00000 4.56223 1.00000
+ 348 4.58565 1.00000 4.58565 1.00000
+ 349 4.59268 1.00000 4.59268 1.00000
+ 350 4.62990 1.00000 4.62990 1.00000
+ 351 4.63242 1.00000 4.63242 1.00000
+ 352 4.66364 1.00000 4.66364 1.00000
+ 353 4.67378 1.00000 4.67378 1.00000
+ 354 4.69330 1.00000 4.69330 1.00000
+ 355 4.69640 1.00000 4.69640 1.00000
+ 356 4.74477 1.00000 4.74477 1.00000
+ 357 4.75334 1.00000 4.75334 1.00000
+ 358 4.77528 1.00000 4.77528 1.00000
+ 359 4.80065 1.00000 4.80065 1.00000
+ 360 4.80643 1.00000 4.80643 1.00000
+ 361 4.83835 1.00000 4.83835 1.00000
+ 362 4.84530 1.00000 4.84530 1.00000
+ 363 4.85082 1.00000 4.85082 1.00000
+ 364 4.85432 1.00000 4.85432 1.00000
+ 365 4.90866 1.00000 4.90866 1.00000
+ 366 4.96801 1.00000 4.96801 1.00000
+ 367 4.99668 1.00000 4.99668 1.00000
+ 368 5.03517 1.00000 5.03517 1.00000
+ 369 5.04936 1.00000 5.04936 1.00000
+ 370 5.07260 1.00000 5.07260 1.00000
+ 371 5.09031 1.00000 5.09031 1.00000
+ 372 5.13994 1.00000 5.13994 1.00000
+ 373 5.19227 1.00000 5.19227 1.00000
+ 374 5.24200 1.00000 5.24200 1.00000
+ 375 5.27485 1.00000 5.27485 1.00000
+ 376 5.33540 1.00000 5.33540 1.00000
+ 377 5.39185 1.00000 5.39185 1.00000
+ 378 5.46803 1.00000 5.46803 1.00000
+ 379 5.47778 1.00000 5.47778 1.00000
+ 380 5.60253 1.00000 5.60253 1.00000
+ 381 5.65637 1.00000 5.65637 1.00000
+ 382 5.68260 1.00000 5.68260 1.00000
+ 383 5.70785 1.00000 5.70785 1.00000
+ 384 5.78199 1.00000 5.78199 1.00000
+ 385 7.47706 0.99992 7.47706 0.99992
+ 386 7.70786 0.99915 7.70786 0.99915
+ 387 7.94972 0.99056 7.94972 0.99056
+ 388 8.87081 0.01038 8.87081 0.01038
+ 389 11.71447 0.00000 11.71447 0.00000
+ 390 11.92278 0.00000 11.92278 0.00000
+ 391 12.43461 0.00000 12.43461 0.00000
+ 392 12.51125 0.00000 12.51125 0.00000
+ 393 12.54021 0.00000 12.54021 0.00000
+ 394 12.56481 0.00000 12.56481 0.00000
+ 395 12.60271 0.00000 12.60271 0.00000
+ 396 12.61156 0.00000 12.61156 0.00000
+ 397 12.63191 0.00000 12.63191 0.00000
+ 398 12.76900 0.00000 12.76900 0.00000
+ 399 12.77472 0.00000 12.77472 0.00000
+ 400 12.98266 0.00000 12.98266 0.00000
+ 401 13.16931 0.00000 13.16931 0.00000
+ 402 13.23412 0.00000 13.23412 0.00000
+ 403 13.24433 0.00000 13.24433 0.00000
+ 404 13.38756 0.00000 13.38756 0.00000
+ 405 13.93995 0.00000 13.93995 0.00000
+ 406 14.06466 0.00000 14.06466 0.00000
+ 407 14.06797 0.00000 14.06797 0.00000
+ 408 14.12604 0.00000 14.12604 0.00000
+ 409 14.20872 0.00000 14.20872 0.00000
+ 410 14.22385 0.00000 14.22385 0.00000
+ 411 14.36013 0.00000 14.36013 0.00000
+ 412 14.46329 0.00000 14.46329 0.00000
+ 413 14.53557 0.00000 14.53557 0.00000
+ 414 14.56789 0.00000 14.56789 0.00000
+ 415 14.60020 0.00000 14.60020 0.00000
+ 416 14.64482 0.00000 14.64482 0.00000
+ 417 14.81885 0.00000 14.81885 0.00000
+ 418 14.89183 0.00000 14.89183 0.00000
+ 419 14.95359 0.00000 14.95359 0.00000
+ 420 15.03545 0.00000 15.03545 0.00000
+ 421 15.05500 0.00000 15.05500 0.00000
+ 422 15.10695 0.00000 15.10695 0.00000
+ 423 15.16700 0.00000 15.16700 0.00000
+ 424 15.19030 0.00000 15.19030 0.00000
+ 425 15.26673 0.00000 15.26673 0.00000
+ 426 15.29377 0.00000 15.29377 0.00000
+ 427 15.42671 0.00000 15.42671 0.00000
+ 428 15.43805 0.00000 15.43805 0.00000
+ 429 15.52374 0.00000 15.52374 0.00000
+ 430 15.55672 0.00000 15.55672 0.00000
+ 431 15.63892 0.00000 15.63892 0.00000
+ 432 15.67635 0.00000 15.67635 0.00000
+ 433 15.72514 0.00000 15.72514 0.00000
+ 434 15.76507 0.00000 15.76507 0.00000
+ 435 15.79774 0.00000 15.79774 0.00000
+ 436 15.90493 0.00000 15.90493 0.00000
+ 437 15.94046 0.00000 15.94046 0.00000
+ 438 15.97534 0.00000 15.97534 0.00000
+ 439 16.24776 0.00000 16.24776 0.00000
+ 440 16.36331 0.00000 16.36331 0.00000
+ 441 16.36591 0.00000 16.36591 0.00000
+ 442 16.40084 0.00000 16.40084 0.00000
+ 443 16.50550 0.00000 16.50550 0.00000
+ 444 16.52185 0.00000 16.52185 0.00000
+ 445 16.55450 0.00000 16.55450 0.00000
+ 446 16.67996 0.00000 16.67996 0.00000
+ 447 16.70409 0.00000 16.70409 0.00000
+ 448 16.71924 0.00000 16.71924 0.00000
+ 449 16.79515 0.00000 16.79515 0.00000
+ 450 16.81738 0.00000 16.81738 0.00000
+ 451 16.84542 0.00000 16.84542 0.00000
+ 452 16.86654 0.00000 16.86654 0.00000
+ 453 17.00478 0.00000 17.00478 0.00000
+ 454 17.02644 0.00000 17.02644 0.00000
+ 455 17.04994 0.00000 17.04994 0.00000
+ 456 17.06564 0.00000 17.06564 0.00000
+ 457 17.07838 0.00000 17.07838 0.00000
+ 458 17.13171 0.00000 17.13171 0.00000
+ 459 17.17972 0.00000 17.17972 0.00000
+ 460 17.23276 0.00000 17.23276 0.00000
+ 461 17.25437 0.00000 17.25437 0.00000
+ 462 17.28630 0.00000 17.28630 0.00000
+ 463 17.32482 0.00000 17.32482 0.00000
+ 464 17.35831 0.00000 17.35831 0.00000
+ 465 17.41848 0.00000 17.41848 0.00000
+ 466 17.43061 0.00000 17.43061 0.00000
+ 467 17.43944 0.00000 17.43944 0.00000
+ 468 17.54707 0.00000 17.54707 0.00000
+ 469 17.57200 0.00000 17.57200 0.00000
+
+Fermi level: 8.41502
+
+Gap: 0.921 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00323 -0.02385 0.02950
+ 1 Mg -0.02954 -0.03032 0.01149
+ 2 Mg 0.00443 0.01234 -0.02268
+ 3 Mg 0.05183 0.00163 -0.01206
+ 4 Mg -0.03650 -0.03887 0.05701
+ 5 Mg 0.01124 0.02471 -0.03855
+ 6 Mg -0.02849 -0.00654 -0.04935
+ 7 Mg 0.04670 0.01152 -0.02696
+ 8 Mg -0.00577 -0.02778 -0.01448
+ 9 Mg 0.05422 -0.03898 -0.07475
+ 10 Mg 0.02969 -0.01547 -0.13202
+ 11 Mg -0.03053 0.03594 -0.04492
+ 12 Mg 0.03068 0.03324 -0.02222
+ 13 Mg 0.06084 0.08791 0.02743
+ 14 Mg 0.07294 -0.02058 -0.00320
+ 15 Mg -0.03126 0.04316 -0.04024
+ 16 Mg 0.11997 -0.01189 0.02455
+ 17 Mg -0.04467 -0.01577 0.00496
+ 18 Mg -0.04767 -0.00337 0.02870
+ 19 Mg 0.00544 0.12703 0.04985
+ 20 Mg -0.07424 -0.06327 -0.00124
+ 21 Mg -0.00454 0.00110 -0.00939
+ 22 Mg 0.04092 -0.02858 0.03796
+ 23 Mg -0.00274 0.00333 -0.03276
+ 24 Mg -0.04036 0.02461 0.01704
+ 25 Mg 0.01989 0.05338 0.05834
+ 26 Mg 0.01137 -0.03584 -0.00780
+ 27 Mg -0.04438 0.01684 -0.00614
+ 28 Mg -0.03769 -0.03791 0.11434
+ 29 Mg 0.03256 -0.01826 -0.02030
+ 30 Mg -0.00444 -0.02815 -0.01478
+ 31 Mg -0.01195 -0.00612 0.00803
+ 32 Mg 0.06005 0.00763 -0.01394
+ 33 Mg -0.12127 -0.04070 -0.04575
+ 34 Mg 0.02369 -0.03127 0.04768
+ 35 Mg -0.03817 -0.01406 0.03744
+ 36 Mg -0.03004 0.07384 0.08144
+ 37 Mg 0.00432 0.00675 0.01818
+ 38 Mg 0.02890 -0.01842 0.01006
+ 39 Mg -0.00355 -0.03833 -0.00044
+ 40 Mg 0.01677 -0.00151 -0.00640
+ 41 Mg 0.02524 -0.00083 -0.03244
+ 42 Mg -0.02440 0.00771 -0.00387
+ 43 Mg -0.04224 -0.00908 0.04436
+ 44 Mg 0.01028 0.01123 0.01432
+ 45 Mg -0.02644 -0.00047 -0.01836
+ 46 Mg 0.06195 -0.01443 0.11063
+ 47 Mg -0.04071 0.04167 -0.06214
+ 48 O 0.00697 -0.04471 -0.00432
+ 49 O -0.00302 0.01890 0.00618
+ 50 O 0.00216 0.02481 -0.00521
+ 51 O 0.00749 -0.00615 -0.01802
+ 52 O -0.00043 0.00806 0.01600
+ 53 O -0.01250 0.08608 0.03522
+ 54 O 0.07143 -0.02815 -0.00308
+ 55 O -0.01388 0.11693 0.00413
+ 56 O -0.06445 0.05836 -0.02845
+ 57 O 0.05482 0.00721 -0.02037
+ 58 O -0.09616 0.08095 -0.05109
+ 59 O 0.02469 -0.01853 0.01969
+ 60 O 0.01954 -0.20241 -0.01894
+ 61 O 0.00226 0.04013 0.03495
+ 62 O -0.02327 -0.01452 0.05041
+ 63 O 0.01207 0.09214 0.02250
+ 64 O 0.00015 0.02199 0.00085
+ 65 O 0.02394 0.03449 0.01113
+ 66 O -0.00389 0.00968 0.00029
+ 67 O -0.00728 0.06992 -0.06095
+ 68 O -0.03884 0.02623 -0.06921
+ 69 O -0.01581 0.09433 -0.09465
+ 70 O -0.03960 0.03067 -0.06601
+ 71 O -0.05455 -0.01955 -0.08143
+ 72 O -0.00435 -0.00459 0.02444
+ 73 O 0.01255 0.04088 0.02892
+ 74 O 0.04423 -0.10914 0.04472
+ 75 O 0.04826 -0.02164 -0.00627
+ 76 O -0.03006 -0.04575 0.05300
+ 77 O -0.01671 0.02747 0.03131
+ 78 O -0.01458 0.02179 0.00471
+ 79 O -0.04224 -0.01124 0.03106
+ 80 O -0.04741 0.02073 -0.01276
+ 81 O -0.08536 -0.06226 0.00877
+ 82 O 0.00683 -0.01983 0.02908
+ 83 O -0.03390 -0.02035 -0.09105
+ 84 O 0.00948 0.01065 0.01127
+ 85 O 0.05810 -0.00047 0.00521
+ 86 O 0.04772 -0.03345 0.03262
+ 87 O 0.00092 0.01978 0.00333
+ 88 O -0.03497 -0.03690 0.03758
+ 89 O 0.00044 0.03027 -0.04182
+ 90 O 0.00046 0.01127 -0.00707
+ 91 O -0.01706 -0.01151 -0.00554
+ 92 O 0.06368 -0.03738 -0.07633
+ 93 O 0.01152 -0.03820 0.05301
+ 94 O 0.02289 -0.00021 0.00957
+ 95 O 0.01663 0.00043 0.03590
+ 96 O 0.07326 -0.01879 0.12198
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMgO MgOOMg
+ MgO Mg MggO Mg
+ O MgOO O OMOO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.300302 0.190036 7.847751 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.612128 -2.112581 7.118056 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157660 5.291660 7.801682 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.432933 2.924149 7.067025 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.908849 0.091641 7.863816 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.697243 0.569297 6.417123 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.593816 -2.263674 7.121210 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.041566 -1.850820 5.702651 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.664113 -1.261773 4.291111 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.030911 5.193915 7.849859 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.657685 5.667421 6.388227 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.804524 2.837979 7.257868 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.732586 3.215529 5.708318 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.822514 3.823619 4.281774 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.453461 0.520962 6.459323 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.935406 0.777920 5.052371 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.691506 1.426999 3.587323 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.140417 -1.738488 5.700384 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.629404 -1.400884 4.226240 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007647 -0.812928 2.857406 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.587092 5.626073 6.438397 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.058063 6.080031 4.875455 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.730062 6.661937 3.537605 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.241526 3.325769 5.737985 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.693216 3.623282 4.369566 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.926751 4.381471 2.777982 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.980735 1.056836 5.011308 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.434727 1.434783 3.583575 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.871124 1.858300 2.170733 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.155959 -0.800354 2.829337 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.624801 -0.369019 1.371048 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.001088 0.047122 -0.007845 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.072213 6.102971 4.974534 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.599913 6.556037 3.484637 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.019671 7.128468 2.018972 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.243132 4.219784 2.828423 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.738213 4.707554 1.396234 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.809417 5.127731 0.046059 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.019382 1.934339 2.151609 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.464217 2.373781 0.708492 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.711660 -0.392161 1.428733 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.168234 0.009871 -0.006881 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.116512 7.026673 2.128880 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.611805 7.430155 0.641160 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.872476 4.681062 1.497408 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.359759 5.087983 -0.019552 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.611175 2.318086 0.744568 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.719464 7.477554 0.712940 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.038333 4.281522 4.361998 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.301691 -0.161901 4.660189 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.241660 7.754439 3.895535 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.372806 4.886545 4.609222 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.112497 2.634383 3.934633 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.944679 -0.319849 4.710407 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.837816 0.361874 3.226802 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.913784 7.745015 3.844324 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.802134 8.249032 2.479113 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.306601 8.622309 1.042818 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.145784 5.213852 4.598955 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.829356 5.412459 3.191244 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.126959 2.048643 3.973423 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.744375 3.044501 2.512537 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.201466 3.507708 1.075555 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.870435 0.153237 3.154811 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.889802 0.715764 1.727818 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.891085 1.160234 0.370150 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.833536 8.270272 2.366330 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.866079 8.696226 1.019364 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.736115 6.440076 8.232058 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.973944 5.743046 2.875033 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.752331 5.959427 1.775272 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.051902 6.242322 0.500697 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.570365 3.024536 2.487079 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.012763 3.480682 1.087125 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.639141 1.271479 8.284916 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.339663 0.816294 1.753660 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.734196 1.240992 0.349841 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.297489 -1.022545 7.494539 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.436547 6.456929 8.136334 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.258269 6.871797 6.763014 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.759023 7.188892 5.325682 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.503325 5.850242 1.657903 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.929714 6.330454 0.204489 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.535196 4.075925 7.585450 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.548789 1.339290 8.165327 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.129623 1.753793 6.808780 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.591630 2.046071 5.441840 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.832593 -1.027648 7.495939 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.506411 -0.508637 6.084555 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.872398 6.744585 6.778464 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.634061 7.347357 5.384592 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.689073 4.030754 7.408056 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.447515 4.507588 6.045116 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.105053 1.627530 6.813643 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.580388 2.156502 5.330210 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.766783 -0.764182 6.079544 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.079420 4.381404 6.414587 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:18:27 100.734557 -2.79 -0.0000
+iter: 2 18:18:32 100.732036 -3.79 -3.26 +0.0000
+iter: 3 18:18:37 100.731891c -4.83 -3.26 -0.0000
+iter: 4 18:18:42 100.731553c -4.95 -3.29 -0.0000
+iter: 5 18:18:47 100.730992c -5.07 -3.52 -0.0000
+iter: 6 18:18:52 100.732277c -5.84 -3.93 +0.0000
+iter: 7 18:18:57 100.732403c -6.48 -4.13c +0.0000
+iter: 8 18:19:02 100.732196c -6.78 -4.42c +0.0000
+iter: 9 18:19:07 100.732356c -7.34 -4.67c +0.0000
+iter: 10 18:19:12 100.732255c -7.72c -4.91c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-9.416253, -5.197518, 3.511517) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1195.400956
+Potential: +1839.703524
+External: +0.000000
+XC: -552.759588
+Entropy (-ST): -0.024836
+Local: +9.201692
+SIC: +0.000000
+--------------------------
+Free energy: +100.719837
+Extrapolated: +100.732255
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05213 1.00000 -67.05213 1.00000
+ 1 -67.04676 1.00000 -67.04676 1.00000
+ 2 -67.01538 1.00000 -67.01538 1.00000
+ 3 -67.01140 1.00000 -67.01140 1.00000
+ 4 -67.00949 1.00000 -67.00949 1.00000
+ 5 -67.00729 1.00000 -67.00729 1.00000
+ 6 -67.00555 1.00000 -67.00555 1.00000
+ 7 -66.99544 1.00000 -66.99544 1.00000
+ 8 -66.99111 1.00000 -66.99111 1.00000
+ 9 -66.99052 1.00000 -66.99052 1.00000
+ 10 -66.98723 1.00000 -66.98723 1.00000
+ 11 -66.95873 1.00000 -66.95873 1.00000
+ 12 -66.95788 1.00000 -66.95788 1.00000
+ 13 -66.95682 1.00000 -66.95682 1.00000
+ 14 -66.95275 1.00000 -66.95275 1.00000
+ 15 -66.92447 1.00000 -66.92447 1.00000
+ 16 -66.89580 1.00000 -66.89580 1.00000
+ 17 -66.88718 1.00000 -66.88718 1.00000
+ 18 -66.88123 1.00000 -66.88123 1.00000
+ 19 -66.87969 1.00000 -66.87969 1.00000
+ 20 -66.87810 1.00000 -66.87810 1.00000
+ 21 -66.85681 1.00000 -66.85681 1.00000
+ 22 -66.85392 1.00000 -66.85392 1.00000
+ 23 -66.83489 1.00000 -66.83489 1.00000
+ 24 -66.83178 1.00000 -66.83178 1.00000
+ 25 -66.80613 1.00000 -66.80613 1.00000
+ 26 -66.77060 1.00000 -66.77060 1.00000
+ 27 -66.76994 1.00000 -66.76994 1.00000
+ 28 -66.76868 1.00000 -66.76868 1.00000
+ 29 -66.76082 1.00000 -66.76082 1.00000
+ 30 -66.72631 1.00000 -66.72631 1.00000
+ 31 -66.72123 1.00000 -66.72123 1.00000
+ 32 -66.71311 1.00000 -66.71311 1.00000
+ 33 -66.71244 1.00000 -66.71244 1.00000
+ 34 -66.70845 1.00000 -66.70845 1.00000
+ 35 -66.70793 1.00000 -66.70793 1.00000
+ 36 -66.60724 1.00000 -66.60724 1.00000
+ 37 -66.60225 1.00000 -66.60225 1.00000
+ 38 -66.56766 1.00000 -66.56766 1.00000
+ 39 -66.56559 1.00000 -66.56559 1.00000
+ 40 -66.53191 1.00000 -66.53191 1.00000
+ 41 -66.49681 1.00000 -66.49681 1.00000
+ 42 -66.48384 1.00000 -66.48384 1.00000
+ 43 -66.46427 1.00000 -66.46427 1.00000
+ 44 -66.34059 1.00000 -66.34059 1.00000
+ 45 -66.25318 1.00000 -66.25318 1.00000
+ 46 -66.25090 1.00000 -66.25090 1.00000
+ 47 -66.24343 1.00000 -66.24343 1.00000
+ 48 -33.81017 1.00000 -33.81017 1.00000
+ 49 -33.80590 1.00000 -33.80590 1.00000
+ 50 -33.79489 1.00000 -33.79489 1.00000
+ 51 -33.78504 1.00000 -33.78504 1.00000
+ 52 -33.78309 1.00000 -33.78309 1.00000
+ 53 -33.78096 1.00000 -33.78096 1.00000
+ 54 -33.77714 1.00000 -33.77714 1.00000
+ 55 -33.77069 1.00000 -33.77069 1.00000
+ 56 -33.76337 1.00000 -33.76337 1.00000
+ 57 -33.76291 1.00000 -33.76291 1.00000
+ 58 -33.75889 1.00000 -33.75889 1.00000
+ 59 -33.75791 1.00000 -33.75791 1.00000
+ 60 -33.75575 1.00000 -33.75575 1.00000
+ 61 -33.75402 1.00000 -33.75402 1.00000
+ 62 -33.74867 1.00000 -33.74867 1.00000
+ 63 -33.74619 1.00000 -33.74619 1.00000
+ 64 -33.74419 1.00000 -33.74419 1.00000
+ 65 -33.74244 1.00000 -33.74244 1.00000
+ 66 -33.74218 1.00000 -33.74218 1.00000
+ 67 -33.74056 1.00000 -33.74056 1.00000
+ 68 -33.73962 1.00000 -33.73962 1.00000
+ 69 -33.73805 1.00000 -33.73805 1.00000
+ 70 -33.73597 1.00000 -33.73597 1.00000
+ 71 -33.73546 1.00000 -33.73546 1.00000
+ 72 -33.73288 1.00000 -33.73288 1.00000
+ 73 -33.72645 1.00000 -33.72645 1.00000
+ 74 -33.72599 1.00000 -33.72599 1.00000
+ 75 -33.72353 1.00000 -33.72353 1.00000
+ 76 -33.71964 1.00000 -33.71964 1.00000
+ 77 -33.71568 1.00000 -33.71568 1.00000
+ 78 -33.71185 1.00000 -33.71185 1.00000
+ 79 -33.70995 1.00000 -33.70995 1.00000
+ 80 -33.70717 1.00000 -33.70717 1.00000
+ 81 -33.70323 1.00000 -33.70323 1.00000
+ 82 -33.70284 1.00000 -33.70284 1.00000
+ 83 -33.69946 1.00000 -33.69946 1.00000
+ 84 -33.69623 1.00000 -33.69623 1.00000
+ 85 -33.69071 1.00000 -33.69071 1.00000
+ 86 -33.68915 1.00000 -33.68915 1.00000
+ 87 -33.68695 1.00000 -33.68695 1.00000
+ 88 -33.68515 1.00000 -33.68515 1.00000
+ 89 -33.68203 1.00000 -33.68203 1.00000
+ 90 -33.67989 1.00000 -33.67989 1.00000
+ 91 -33.67528 1.00000 -33.67528 1.00000
+ 92 -33.67333 1.00000 -33.67333 1.00000
+ 93 -33.66399 1.00000 -33.66399 1.00000
+ 94 -33.66105 1.00000 -33.66105 1.00000
+ 95 -33.65043 1.00000 -33.65043 1.00000
+ 96 -33.64425 1.00000 -33.64425 1.00000
+ 97 -33.64216 1.00000 -33.64216 1.00000
+ 98 -33.63191 1.00000 -33.63191 1.00000
+ 99 -33.63016 1.00000 -33.63016 1.00000
+ 100 -33.62893 1.00000 -33.62893 1.00000
+ 101 -33.62363 1.00000 -33.62363 1.00000
+ 102 -33.61886 1.00000 -33.61886 1.00000
+ 103 -33.61642 1.00000 -33.61642 1.00000
+ 104 -33.61620 1.00000 -33.61620 1.00000
+ 105 -33.61515 1.00000 -33.61515 1.00000
+ 106 -33.61444 1.00000 -33.61444 1.00000
+ 107 -33.61237 1.00000 -33.61237 1.00000
+ 108 -33.60778 1.00000 -33.60778 1.00000
+ 109 -33.60582 1.00000 -33.60582 1.00000
+ 110 -33.60468 1.00000 -33.60468 1.00000
+ 111 -33.60367 1.00000 -33.60367 1.00000
+ 112 -33.60105 1.00000 -33.60105 1.00000
+ 113 -33.59306 1.00000 -33.59306 1.00000
+ 114 -33.59120 1.00000 -33.59120 1.00000
+ 115 -33.58386 1.00000 -33.58386 1.00000
+ 116 -33.58034 1.00000 -33.58034 1.00000
+ 117 -33.57592 1.00000 -33.57592 1.00000
+ 118 -33.57412 1.00000 -33.57412 1.00000
+ 119 -33.56928 1.00000 -33.56928 1.00000
+ 120 -33.56743 1.00000 -33.56743 1.00000
+ 121 -33.55892 1.00000 -33.55892 1.00000
+ 122 -33.54809 1.00000 -33.54809 1.00000
+ 123 -33.54733 1.00000 -33.54733 1.00000
+ 124 -33.54534 1.00000 -33.54534 1.00000
+ 125 -33.53938 1.00000 -33.53938 1.00000
+ 126 -33.52291 1.00000 -33.52291 1.00000
+ 127 -33.51810 1.00000 -33.51810 1.00000
+ 128 -33.51710 1.00000 -33.51710 1.00000
+ 129 -33.51455 1.00000 -33.51455 1.00000
+ 130 -33.51173 1.00000 -33.51173 1.00000
+ 131 -33.50373 1.00000 -33.50373 1.00000
+ 132 -33.50075 1.00000 -33.50075 1.00000
+ 133 -33.49624 1.00000 -33.49624 1.00000
+ 134 -33.49340 1.00000 -33.49340 1.00000
+ 135 -33.49218 1.00000 -33.49218 1.00000
+ 136 -33.48438 1.00000 -33.48438 1.00000
+ 137 -33.47879 1.00000 -33.47879 1.00000
+ 138 -33.47755 1.00000 -33.47755 1.00000
+ 139 -33.47617 1.00000 -33.47617 1.00000
+ 140 -33.47476 1.00000 -33.47476 1.00000
+ 141 -33.47402 1.00000 -33.47402 1.00000
+ 142 -33.46967 1.00000 -33.46967 1.00000
+ 143 -33.46418 1.00000 -33.46418 1.00000
+ 144 -33.45995 1.00000 -33.45995 1.00000
+ 145 -33.45643 1.00000 -33.45643 1.00000
+ 146 -33.45045 1.00000 -33.45045 1.00000
+ 147 -33.44616 1.00000 -33.44616 1.00000
+ 148 -33.44600 1.00000 -33.44600 1.00000
+ 149 -33.44245 1.00000 -33.44245 1.00000
+ 150 -33.42789 1.00000 -33.42789 1.00000
+ 151 -33.42660 1.00000 -33.42660 1.00000
+ 152 -33.42188 1.00000 -33.42188 1.00000
+ 153 -33.41260 1.00000 -33.41260 1.00000
+ 154 -33.40816 1.00000 -33.40816 1.00000
+ 155 -33.40405 1.00000 -33.40405 1.00000
+ 156 -33.36877 1.00000 -33.36877 1.00000
+ 157 -33.35578 1.00000 -33.35578 1.00000
+ 158 -33.34888 1.00000 -33.34888 1.00000
+ 159 -33.34348 1.00000 -33.34348 1.00000
+ 160 -33.33248 1.00000 -33.33248 1.00000
+ 161 -33.33082 1.00000 -33.33082 1.00000
+ 162 -33.32032 1.00000 -33.32032 1.00000
+ 163 -33.30488 1.00000 -33.30488 1.00000
+ 164 -33.30121 1.00000 -33.30121 1.00000
+ 165 -33.29961 1.00000 -33.29961 1.00000
+ 166 -33.28830 1.00000 -33.28830 1.00000
+ 167 -33.27873 1.00000 -33.27873 1.00000
+ 168 -33.26865 1.00000 -33.26865 1.00000
+ 169 -33.26378 1.00000 -33.26378 1.00000
+ 170 -33.25978 1.00000 -33.25978 1.00000
+ 171 -33.24811 1.00000 -33.24811 1.00000
+ 172 -33.24445 1.00000 -33.24445 1.00000
+ 173 -33.22647 1.00000 -33.22647 1.00000
+ 174 -33.22605 1.00000 -33.22605 1.00000
+ 175 -33.21894 1.00000 -33.21894 1.00000
+ 176 -33.21775 1.00000 -33.21775 1.00000
+ 177 -33.18534 1.00000 -33.18534 1.00000
+ 178 -33.17285 1.00000 -33.17285 1.00000
+ 179 -33.15927 1.00000 -33.15927 1.00000
+ 180 -33.10245 1.00000 -33.10245 1.00000
+ 181 -33.08153 1.00000 -33.08153 1.00000
+ 182 -33.03426 1.00000 -33.03426 1.00000
+ 183 -33.01804 1.00000 -33.01804 1.00000
+ 184 -33.00688 1.00000 -33.00688 1.00000
+ 185 -33.00392 1.00000 -33.00392 1.00000
+ 186 -32.99906 1.00000 -32.99906 1.00000
+ 187 -32.99574 1.00000 -32.99574 1.00000
+ 188 -32.98810 1.00000 -32.98810 1.00000
+ 189 -32.95256 1.00000 -32.95256 1.00000
+ 190 -32.92934 1.00000 -32.92934 1.00000
+ 191 -32.91151 1.00000 -32.91151 1.00000
+ 192 -14.47717 1.00000 -14.47717 1.00000
+ 193 -14.02160 1.00000 -14.02160 1.00000
+ 194 -13.98019 1.00000 -13.98019 1.00000
+ 195 -13.96602 1.00000 -13.96602 1.00000
+ 196 -13.94124 1.00000 -13.94124 1.00000
+ 197 -13.93999 1.00000 -13.93999 1.00000
+ 198 -13.89238 1.00000 -13.89238 1.00000
+ 199 -13.83154 1.00000 -13.83154 1.00000
+ 200 -13.78244 1.00000 -13.78244 1.00000
+ 201 -13.77484 1.00000 -13.77484 1.00000
+ 202 -13.74797 1.00000 -13.74797 1.00000
+ 203 -13.69659 1.00000 -13.69659 1.00000
+ 204 -13.64601 1.00000 -13.64601 1.00000
+ 205 -13.61112 1.00000 -13.61112 1.00000
+ 206 -13.59331 1.00000 -13.59331 1.00000
+ 207 -13.55166 1.00000 -13.55166 1.00000
+ 208 -13.52789 1.00000 -13.52789 1.00000
+ 209 -13.49237 1.00000 -13.49237 1.00000
+ 210 -13.48615 1.00000 -13.48615 1.00000
+ 211 -13.45335 1.00000 -13.45335 1.00000
+ 212 -13.44831 1.00000 -13.44831 1.00000
+ 213 -13.44289 1.00000 -13.44289 1.00000
+ 214 -13.43161 1.00000 -13.43161 1.00000
+ 215 -13.42726 1.00000 -13.42726 1.00000
+ 216 -13.41270 1.00000 -13.41270 1.00000
+ 217 -13.38922 1.00000 -13.38922 1.00000
+ 218 -13.38505 1.00000 -13.38505 1.00000
+ 219 -13.37615 1.00000 -13.37615 1.00000
+ 220 -13.36000 1.00000 -13.36000 1.00000
+ 221 -13.35398 1.00000 -13.35398 1.00000
+ 222 -13.32680 1.00000 -13.32680 1.00000
+ 223 -13.31552 1.00000 -13.31552 1.00000
+ 224 -13.30389 1.00000 -13.30389 1.00000
+ 225 -13.28738 1.00000 -13.28738 1.00000
+ 226 -13.28327 1.00000 -13.28327 1.00000
+ 227 -13.22194 1.00000 -13.22194 1.00000
+ 228 -13.20166 1.00000 -13.20166 1.00000
+ 229 -13.19784 1.00000 -13.19784 1.00000
+ 230 -13.19618 1.00000 -13.19618 1.00000
+ 231 -13.14393 1.00000 -13.14393 1.00000
+ 232 -13.11811 1.00000 -13.11811 1.00000
+ 233 -13.11179 1.00000 -13.11179 1.00000
+ 234 -13.09269 1.00000 -13.09269 1.00000
+ 235 -13.05934 1.00000 -13.05934 1.00000
+ 236 -12.54175 1.00000 -12.54175 1.00000
+ 237 -12.22232 1.00000 -12.22232 1.00000
+ 238 -12.12606 1.00000 -12.12606 1.00000
+ 239 -12.08002 1.00000 -12.08002 1.00000
+ 240 -11.00382 1.00000 -11.00382 1.00000
+ 241 0.36652 1.00000 0.36652 1.00000
+ 242 0.37275 1.00000 0.37275 1.00000
+ 243 0.37421 1.00000 0.37421 1.00000
+ 244 0.38310 1.00000 0.38310 1.00000
+ 245 0.83406 1.00000 0.83406 1.00000
+ 246 0.85372 1.00000 0.85372 1.00000
+ 247 0.92520 1.00000 0.92520 1.00000
+ 248 1.17896 1.00000 1.17896 1.00000
+ 249 1.26390 1.00000 1.26390 1.00000
+ 250 1.26842 1.00000 1.26842 1.00000
+ 251 1.30333 1.00000 1.30333 1.00000
+ 252 1.36234 1.00000 1.36234 1.00000
+ 253 1.37364 1.00000 1.37364 1.00000
+ 254 1.41257 1.00000 1.41257 1.00000
+ 255 1.42164 1.00000 1.42164 1.00000
+ 256 1.45093 1.00000 1.45093 1.00000
+ 257 1.46602 1.00000 1.46602 1.00000
+ 258 1.49482 1.00000 1.49482 1.00000
+ 259 1.49964 1.00000 1.49964 1.00000
+ 260 1.50216 1.00000 1.50216 1.00000
+ 261 1.51721 1.00000 1.51721 1.00000
+ 262 1.55140 1.00000 1.55140 1.00000
+ 263 1.56838 1.00000 1.56838 1.00000
+ 264 1.61966 1.00000 1.61966 1.00000
+ 265 1.64603 1.00000 1.64603 1.00000
+ 266 1.66807 1.00000 1.66807 1.00000
+ 267 1.67734 1.00000 1.67734 1.00000
+ 268 1.74122 1.00000 1.74122 1.00000
+ 269 1.76221 1.00000 1.76221 1.00000
+ 270 1.82669 1.00000 1.82669 1.00000
+ 271 1.83503 1.00000 1.83503 1.00000
+ 272 1.84765 1.00000 1.84765 1.00000
+ 273 1.88757 1.00000 1.88757 1.00000
+ 274 1.97522 1.00000 1.97522 1.00000
+ 275 2.06174 1.00000 2.06174 1.00000
+ 276 2.08127 1.00000 2.08127 1.00000
+ 277 2.09035 1.00000 2.09035 1.00000
+ 278 2.16685 1.00000 2.16685 1.00000
+ 279 2.18676 1.00000 2.18676 1.00000
+ 280 2.25073 1.00000 2.25073 1.00000
+ 281 2.34251 1.00000 2.34251 1.00000
+ 282 2.39101 1.00000 2.39101 1.00000
+ 283 2.42207 1.00000 2.42207 1.00000
+ 284 2.43322 1.00000 2.43322 1.00000
+ 285 2.47443 1.00000 2.47443 1.00000
+ 286 2.50882 1.00000 2.50882 1.00000
+ 287 2.56594 1.00000 2.56594 1.00000
+ 288 2.57635 1.00000 2.57635 1.00000
+ 289 2.64113 1.00000 2.64113 1.00000
+ 290 2.64351 1.00000 2.64351 1.00000
+ 291 2.67090 1.00000 2.67090 1.00000
+ 292 2.67405 1.00000 2.67405 1.00000
+ 293 2.71423 1.00000 2.71423 1.00000
+ 294 2.81103 1.00000 2.81103 1.00000
+ 295 2.81865 1.00000 2.81865 1.00000
+ 296 2.89500 1.00000 2.89500 1.00000
+ 297 2.91161 1.00000 2.91161 1.00000
+ 298 3.01377 1.00000 3.01377 1.00000
+ 299 3.09698 1.00000 3.09698 1.00000
+ 300 3.11592 1.00000 3.11592 1.00000
+ 301 3.19674 1.00000 3.19674 1.00000
+ 302 3.24193 1.00000 3.24193 1.00000
+ 303 3.25131 1.00000 3.25131 1.00000
+ 304 3.34659 1.00000 3.34659 1.00000
+ 305 3.43052 1.00000 3.43052 1.00000
+ 306 3.48572 1.00000 3.48572 1.00000
+ 307 3.52065 1.00000 3.52065 1.00000
+ 308 3.55092 1.00000 3.55092 1.00000
+ 309 3.60941 1.00000 3.60941 1.00000
+ 310 3.65917 1.00000 3.65917 1.00000
+ 311 3.92800 1.00000 3.92800 1.00000
+ 312 3.96189 1.00000 3.96189 1.00000
+ 313 3.98575 1.00000 3.98575 1.00000
+ 314 3.99726 1.00000 3.99726 1.00000
+ 315 4.00648 1.00000 4.00648 1.00000
+ 316 4.02068 1.00000 4.02068 1.00000
+ 317 4.03191 1.00000 4.03191 1.00000
+ 318 4.05929 1.00000 4.05929 1.00000
+ 319 4.08294 1.00000 4.08294 1.00000
+ 320 4.10623 1.00000 4.10623 1.00000
+ 321 4.11024 1.00000 4.11024 1.00000
+ 322 4.14019 1.00000 4.14019 1.00000
+ 323 4.15220 1.00000 4.15220 1.00000
+ 324 4.19003 1.00000 4.19003 1.00000
+ 325 4.19096 1.00000 4.19096 1.00000
+ 326 4.20747 1.00000 4.20747 1.00000
+ 327 4.22768 1.00000 4.22768 1.00000
+ 328 4.24268 1.00000 4.24268 1.00000
+ 329 4.26658 1.00000 4.26658 1.00000
+ 330 4.27610 1.00000 4.27610 1.00000
+ 331 4.28141 1.00000 4.28141 1.00000
+ 332 4.30547 1.00000 4.30547 1.00000
+ 333 4.31197 1.00000 4.31197 1.00000
+ 334 4.31865 1.00000 4.31865 1.00000
+ 335 4.35632 1.00000 4.35632 1.00000
+ 336 4.37826 1.00000 4.37826 1.00000
+ 337 4.39192 1.00000 4.39192 1.00000
+ 338 4.39982 1.00000 4.39982 1.00000
+ 339 4.44187 1.00000 4.44187 1.00000
+ 340 4.46479 1.00000 4.46479 1.00000
+ 341 4.48531 1.00000 4.48531 1.00000
+ 342 4.51441 1.00000 4.51441 1.00000
+ 343 4.52024 1.00000 4.52024 1.00000
+ 344 4.52107 1.00000 4.52107 1.00000
+ 345 4.54348 1.00000 4.54348 1.00000
+ 346 4.55976 1.00000 4.55976 1.00000
+ 347 4.56080 1.00000 4.56080 1.00000
+ 348 4.58702 1.00000 4.58702 1.00000
+ 349 4.59531 1.00000 4.59531 1.00000
+ 350 4.62567 1.00000 4.62567 1.00000
+ 351 4.63045 1.00000 4.63045 1.00000
+ 352 4.66198 1.00000 4.66198 1.00000
+ 353 4.67780 1.00000 4.67780 1.00000
+ 354 4.68952 1.00000 4.68952 1.00000
+ 355 4.69123 1.00000 4.69123 1.00000
+ 356 4.73789 1.00000 4.73789 1.00000
+ 357 4.75700 1.00000 4.75700 1.00000
+ 358 4.77891 1.00000 4.77891 1.00000
+ 359 4.79964 1.00000 4.79964 1.00000
+ 360 4.80933 1.00000 4.80933 1.00000
+ 361 4.83981 1.00000 4.83981 1.00000
+ 362 4.84498 1.00000 4.84498 1.00000
+ 363 4.85582 1.00000 4.85582 1.00000
+ 364 4.85653 1.00000 4.85653 1.00000
+ 365 4.91271 1.00000 4.91271 1.00000
+ 366 4.97059 1.00000 4.97059 1.00000
+ 367 5.00188 1.00000 5.00188 1.00000
+ 368 5.03749 1.00000 5.03749 1.00000
+ 369 5.04692 1.00000 5.04692 1.00000
+ 370 5.06943 1.00000 5.06943 1.00000
+ 371 5.10034 1.00000 5.10034 1.00000
+ 372 5.14537 1.00000 5.14537 1.00000
+ 373 5.20001 1.00000 5.20001 1.00000
+ 374 5.24810 1.00000 5.24810 1.00000
+ 375 5.27186 1.00000 5.27186 1.00000
+ 376 5.33728 1.00000 5.33728 1.00000
+ 377 5.38048 1.00000 5.38048 1.00000
+ 378 5.46389 1.00000 5.46389 1.00000
+ 379 5.47977 1.00000 5.47977 1.00000
+ 380 5.61418 1.00000 5.61418 1.00000
+ 381 5.66135 1.00000 5.66135 1.00000
+ 382 5.68388 1.00000 5.68388 1.00000
+ 383 5.70718 1.00000 5.70718 1.00000
+ 384 5.79307 1.00000 5.79307 1.00000
+ 385 7.45145 0.99994 7.45145 0.99994
+ 386 7.70342 0.99922 7.70342 0.99922
+ 387 7.96024 0.98986 7.96024 0.98986
+ 388 8.86839 0.01098 8.86839 0.01098
+ 389 11.71219 0.00000 11.71219 0.00000
+ 390 11.91923 0.00000 11.91923 0.00000
+ 391 12.42992 0.00000 12.42992 0.00000
+ 392 12.50362 0.00000 12.50362 0.00000
+ 393 12.53913 0.00000 12.53913 0.00000
+ 394 12.56261 0.00000 12.56261 0.00000
+ 395 12.60276 0.00000 12.60276 0.00000
+ 396 12.60600 0.00000 12.60600 0.00000
+ 397 12.63200 0.00000 12.63200 0.00000
+ 398 12.76133 0.00000 12.76133 0.00000
+ 399 12.76721 0.00000 12.76721 0.00000
+ 400 12.98803 0.00000 12.98803 0.00000
+ 401 13.16757 0.00000 13.16757 0.00000
+ 402 13.22031 0.00000 13.22031 0.00000
+ 403 13.23565 0.00000 13.23565 0.00000
+ 404 13.38312 0.00000 13.38312 0.00000
+ 405 13.94569 0.00000 13.94569 0.00000
+ 406 14.05531 0.00000 14.05531 0.00000
+ 407 14.07416 0.00000 14.07416 0.00000
+ 408 14.12440 0.00000 14.12440 0.00000
+ 409 14.20207 0.00000 14.20207 0.00000
+ 410 14.21838 0.00000 14.21838 0.00000
+ 411 14.35463 0.00000 14.35463 0.00000
+ 412 14.45929 0.00000 14.45929 0.00000
+ 413 14.53230 0.00000 14.53230 0.00000
+ 414 14.56018 0.00000 14.56018 0.00000
+ 415 14.59773 0.00000 14.59773 0.00000
+ 416 14.63299 0.00000 14.63299 0.00000
+ 417 14.81129 0.00000 14.81129 0.00000
+ 418 14.88714 0.00000 14.88714 0.00000
+ 419 14.96384 0.00000 14.96384 0.00000
+ 420 15.02747 0.00000 15.02747 0.00000
+ 421 15.05560 0.00000 15.05560 0.00000
+ 422 15.08538 0.00000 15.08538 0.00000
+ 423 15.16523 0.00000 15.16523 0.00000
+ 424 15.19186 0.00000 15.19186 0.00000
+ 425 15.25999 0.00000 15.25999 0.00000
+ 426 15.30704 0.00000 15.30704 0.00000
+ 427 15.41779 0.00000 15.41779 0.00000
+ 428 15.44309 0.00000 15.44309 0.00000
+ 429 15.50237 0.00000 15.50237 0.00000
+ 430 15.55574 0.00000 15.55574 0.00000
+ 431 15.63017 0.00000 15.63017 0.00000
+ 432 15.68125 0.00000 15.68125 0.00000
+ 433 15.73287 0.00000 15.73287 0.00000
+ 434 15.76546 0.00000 15.76546 0.00000
+ 435 15.80197 0.00000 15.80197 0.00000
+ 436 15.90070 0.00000 15.90070 0.00000
+ 437 15.94507 0.00000 15.94507 0.00000
+ 438 15.96778 0.00000 15.96778 0.00000
+ 439 16.24606 0.00000 16.24606 0.00000
+ 440 16.36993 0.00000 16.36993 0.00000
+ 441 16.37801 0.00000 16.37801 0.00000
+ 442 16.40220 0.00000 16.40220 0.00000
+ 443 16.49737 0.00000 16.49737 0.00000
+ 444 16.52028 0.00000 16.52028 0.00000
+ 445 16.54949 0.00000 16.54949 0.00000
+ 446 16.67374 0.00000 16.67374 0.00000
+ 447 16.70535 0.00000 16.70535 0.00000
+ 448 16.71004 0.00000 16.71004 0.00000
+ 449 16.79026 0.00000 16.79026 0.00000
+ 450 16.81371 0.00000 16.81371 0.00000
+ 451 16.83371 0.00000 16.83371 0.00000
+ 452 16.85844 0.00000 16.85844 0.00000
+ 453 17.00026 0.00000 17.00026 0.00000
+ 454 17.02031 0.00000 17.02031 0.00000
+ 455 17.04531 0.00000 17.04531 0.00000
+ 456 17.06688 0.00000 17.06688 0.00000
+ 457 17.07486 0.00000 17.07486 0.00000
+ 458 17.12683 0.00000 17.12683 0.00000
+ 459 17.18388 0.00000 17.18388 0.00000
+ 460 17.23681 0.00000 17.23681 0.00000
+ 461 17.27042 0.00000 17.27042 0.00000
+ 462 17.27514 0.00000 17.27514 0.00000
+ 463 17.31732 0.00000 17.31732 0.00000
+ 464 17.34722 0.00000 17.34722 0.00000
+ 465 17.40149 0.00000 17.40149 0.00000
+ 466 17.43297 0.00000 17.43297 0.00000
+ 467 17.45082 0.00000 17.45082 0.00000
+ 468 17.53888 0.00000 17.53888 0.00000
+ 469 17.56363 0.00000 17.56363 0.00000
+
+Fermi level: 8.41837
+
+Gap: 0.908 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00409 -0.02732 0.07617
+ 1 Mg -0.01570 -0.01237 0.00524
+ 2 Mg 0.03144 -0.02755 0.01484
+ 3 Mg 0.04200 0.06134 -0.04743
+ 4 Mg -0.02768 -0.01154 0.01424
+ 5 Mg 0.00174 -0.04344 -0.04529
+ 6 Mg -0.01224 -0.01387 -0.02021
+ 7 Mg -0.00043 -0.01814 -0.02693
+ 8 Mg -0.00126 -0.03797 0.01560
+ 9 Mg 0.06391 -0.03432 -0.08351
+ 10 Mg -0.00367 -0.00234 -0.14714
+ 11 Mg -0.03858 0.06153 -0.05169
+ 12 Mg 0.03987 0.08986 -0.08669
+ 13 Mg 0.07219 0.11118 0.03628
+ 14 Mg 0.02675 -0.00325 -0.01592
+ 15 Mg -0.02991 -0.00377 -0.05089
+ 16 Mg 0.12831 -0.02582 0.02327
+ 17 Mg -0.06411 -0.02651 -0.00800
+ 18 Mg -0.01890 -0.02212 -0.01369
+ 19 Mg 0.01804 0.06112 0.05383
+ 20 Mg -0.08892 -0.06169 0.00454
+ 21 Mg -0.02045 -0.07682 -0.06316
+ 22 Mg 0.07017 0.01352 0.03746
+ 23 Mg -0.03741 0.01931 -0.01820
+ 24 Mg -0.11318 0.06735 -0.00209
+ 25 Mg 0.07205 0.03226 0.14710
+ 26 Mg 0.05148 -0.02540 -0.03064
+ 27 Mg -0.03026 -0.04665 -0.02563
+ 28 Mg -0.03867 -0.05349 0.11954
+ 29 Mg 0.01443 -0.00438 -0.00972
+ 30 Mg 0.02124 -0.03415 0.00332
+ 31 Mg -0.04122 0.00293 0.00157
+ 32 Mg 0.08925 0.00831 -0.00623
+ 33 Mg -0.11954 -0.02175 -0.07889
+ 34 Mg -0.00344 -0.00008 0.08032
+ 35 Mg -0.07699 0.04093 0.01928
+ 36 Mg -0.03492 0.09199 0.09704
+ 37 Mg 0.06977 0.02806 0.03959
+ 38 Mg 0.06347 -0.01564 0.04176
+ 39 Mg -0.04515 -0.04233 0.02142
+ 40 Mg 0.02499 0.01270 -0.03329
+ 41 Mg 0.02553 -0.00839 -0.05823
+ 42 Mg 0.00304 -0.03243 0.03185
+ 43 Mg -0.05286 -0.01395 0.07324
+ 44 Mg -0.01049 0.01793 0.08382
+ 45 Mg 0.00017 0.02740 -0.03600
+ 46 Mg 0.05199 -0.03712 0.08851
+ 47 Mg -0.01394 0.03441 -0.01627
+ 48 O 0.02799 -0.03720 0.03436
+ 49 O -0.01093 0.05083 -0.00536
+ 50 O 0.01609 0.00040 0.00139
+ 51 O 0.05135 -0.01150 -0.00846
+ 52 O 0.00556 -0.03255 0.00883
+ 53 O -0.00369 0.14127 0.04586
+ 54 O 0.02061 -0.01054 -0.00279
+ 55 O -0.00799 0.04900 -0.00826
+ 56 O -0.04162 0.00672 -0.03663
+ 57 O -0.01146 -0.00714 -0.01516
+ 58 O -0.07064 0.08635 -0.07043
+ 59 O 0.03947 -0.03171 -0.02620
+ 60 O -0.03385 -0.12863 -0.09294
+ 61 O -0.02511 0.02953 0.01106
+ 62 O -0.02145 -0.02935 0.02959
+ 63 O 0.00187 0.14459 0.04461
+ 64 O -0.01137 0.08390 -0.00334
+ 65 O 0.04925 0.04008 0.01216
+ 66 O 0.04267 0.01026 -0.01298
+ 67 O -0.01164 0.01207 -0.05590
+ 68 O -0.05915 0.05863 -0.09743
+ 69 O -0.04422 0.09086 -0.08243
+ 70 O -0.06640 0.03321 -0.11630
+ 71 O -0.03295 -0.05193 -0.07340
+ 72 O 0.05086 -0.00208 0.00686
+ 73 O 0.00945 0.03558 -0.00754
+ 74 O 0.02747 -0.10706 0.01654
+ 75 O 0.02936 -0.04168 0.03143
+ 76 O -0.00929 -0.01563 0.01489
+ 77 O -0.03026 0.02699 0.05398
+ 78 O -0.01245 -0.00540 0.01693
+ 79 O -0.00044 -0.00697 -0.02267
+ 80 O -0.04379 0.04748 0.00147
+ 81 O -0.08610 -0.06765 0.01941
+ 82 O -0.03246 -0.04292 0.01210
+ 83 O -0.02859 -0.05588 -0.07236
+ 84 O 0.01050 -0.02925 0.00594
+ 85 O 0.04303 -0.01832 -0.00458
+ 86 O 0.11641 -0.03245 0.05098
+ 87 O -0.01213 0.05042 -0.00592
+ 88 O 0.01097 -0.04608 0.03936
+ 89 O 0.00386 0.05608 -0.02631
+ 90 O -0.03418 -0.00296 0.02709
+ 91 O -0.02825 -0.02613 0.03303
+ 92 O 0.07627 -0.04080 -0.07175
+ 93 O -0.00660 -0.05343 0.11870
+ 94 O -0.01954 -0.01580 0.04616
+ 95 O 0.02840 0.06721 0.07648
+ 96 O 0.04927 0.04089 0.09582
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMgO MgOOMg
+ MgO Mg MggO Mg
+ O MgOO O OMOO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.300596 0.188089 7.851078 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.614997 -2.113339 7.117325 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157220 5.294875 7.798327 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.430843 2.922906 7.068285 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.907392 0.088390 7.869234 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.698239 0.569733 6.417723 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.593668 -2.262742 7.121670 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.041206 -1.847472 5.701711 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.665524 -1.262280 4.290713 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.030550 5.192655 7.843906 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.654967 5.667320 6.383798 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.805701 2.835381 7.259467 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.728379 3.214462 5.710966 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.824825 3.825019 4.281643 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.459291 0.518919 6.460720 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.937890 0.778878 5.057486 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.688134 1.430410 3.589206 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.137214 -1.740651 5.700546 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.627756 -1.397789 4.226658 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007319 -0.808149 2.859504 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.582966 5.624015 6.434527 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.060296 6.082403 4.872294 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.732013 6.663315 3.536401 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.246015 3.325570 5.737076 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.693653 3.621632 4.374398 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.928174 4.392505 2.779351 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.982770 1.054404 5.011189 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.435421 1.435461 3.583314 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.870018 1.860948 2.175200 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.157179 -0.800425 2.826497 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.625091 -0.369300 1.369784 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000149 0.045552 -0.006357 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.071517 6.103869 4.973446 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.594609 6.554623 3.484718 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.019753 7.130320 2.016543 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.243283 4.218188 2.830657 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.736312 4.708340 1.398638 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.810418 5.129832 0.044137 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.022358 1.932942 2.153035 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.463568 2.370953 0.709856 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.714194 -0.393128 1.428457 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.170168 0.008727 -0.009429 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.112628 7.029169 2.128100 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.611398 7.431145 0.640135 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.870851 4.683189 1.495800 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.356572 5.086511 -0.016200 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.614311 2.318170 0.750650 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.716297 7.479333 0.707827 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.038153 4.279547 4.361568 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.304055 -0.163208 4.659307 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.238109 7.755489 3.895567 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.372711 4.886421 4.608219 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.114972 2.632790 3.935467 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.949053 -0.317137 4.711877 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.842469 0.361674 3.226130 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.914054 7.750685 3.844658 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.800775 8.250818 2.477087 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.309088 8.623432 1.037922 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.148458 5.216379 4.594239 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.828728 5.413989 3.190587 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.129942 2.041216 3.977146 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.745261 3.049960 2.515066 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.200580 3.505946 1.080913 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.872924 0.157134 3.152546 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.887885 0.715443 1.730566 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.893201 1.159125 0.373838 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.833779 8.269812 2.366232 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.867775 8.698019 1.017379 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.734061 6.438729 8.227107 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.970441 5.745629 2.870784 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.755921 5.964164 1.769726 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.044172 6.244477 0.499169 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.568980 3.024359 2.488617 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.012514 3.485794 1.090384 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.640594 1.266405 8.285990 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.343754 0.815589 1.750729 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.731477 1.239489 0.353339 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.299188 -1.023783 7.498272 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.435358 6.458794 8.133847 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.253119 6.871456 6.762062 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.751875 7.188936 5.325145 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.499481 5.849111 1.660263 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.929076 6.332167 0.203947 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.537115 4.079497 7.578625 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.549307 1.337246 8.167854 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.134979 1.753088 6.810657 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.596814 2.044157 5.445708 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.834332 -1.029608 7.497291 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.511541 -0.510947 6.086615 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.870025 6.746384 6.772427 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.634056 7.346937 5.384189 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.689775 4.030462 7.407359 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.443679 4.507729 6.043062 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.105993 1.625024 6.819885 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.578582 2.156886 5.330006 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.768347 -0.761279 6.083843 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.082138 4.374155 6.417137 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:19:21 100.718764 -3.44 +0.0000
+iter: 2 18:19:26 100.718199 -4.44 -3.60 +0.0000
+iter: 3 18:19:31 100.718115c -5.44 -3.59 -0.0000
+iter: 4 18:19:36 100.717897c -5.30 -3.56 -0.0000
+iter: 5 18:19:41 100.718098c -6.62 -4.04c -0.0000
+iter: 6 18:19:46 100.718447c -6.28 -4.07c -0.0000
+iter: 7 18:19:51 100.718157c -6.64 -4.53c -0.0000
+iter: 8 18:19:56 100.718185c -7.25 -4.50c -0.0000
+iter: 9 18:20:01 100.718249c -7.61c -4.84c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-9.514642, -5.256175, 3.570086) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1194.972340
+Potential: +1839.383352
+External: +0.000000
+XC: -552.874843
+Entropy (-ST): -0.022401
+Local: +9.193281
+SIC: +0.000000
+--------------------------
+Free energy: +100.707048
+Extrapolated: +100.718249
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05315 1.00000 -67.05315 1.00000
+ 1 -67.04887 1.00000 -67.04887 1.00000
+ 2 -67.01240 1.00000 -67.01240 1.00000
+ 3 -67.00964 1.00000 -67.00964 1.00000
+ 4 -67.00497 1.00000 -67.00497 1.00000
+ 5 -67.00204 1.00000 -67.00204 1.00000
+ 6 -67.00118 1.00000 -67.00118 1.00000
+ 7 -67.00070 1.00000 -67.00070 1.00000
+ 8 -66.99642 1.00000 -66.99642 1.00000
+ 9 -66.99403 1.00000 -66.99403 1.00000
+ 10 -66.99054 1.00000 -66.99054 1.00000
+ 11 -66.95278 1.00000 -66.95278 1.00000
+ 12 -66.94887 1.00000 -66.94887 1.00000
+ 13 -66.94796 1.00000 -66.94796 1.00000
+ 14 -66.94681 1.00000 -66.94681 1.00000
+ 15 -66.92055 1.00000 -66.92055 1.00000
+ 16 -66.89270 1.00000 -66.89270 1.00000
+ 17 -66.88445 1.00000 -66.88445 1.00000
+ 18 -66.88316 1.00000 -66.88316 1.00000
+ 19 -66.88159 1.00000 -66.88159 1.00000
+ 20 -66.87482 1.00000 -66.87482 1.00000
+ 21 -66.85107 1.00000 -66.85107 1.00000
+ 22 -66.84844 1.00000 -66.84844 1.00000
+ 23 -66.83949 1.00000 -66.83949 1.00000
+ 24 -66.83736 1.00000 -66.83736 1.00000
+ 25 -66.80960 1.00000 -66.80960 1.00000
+ 26 -66.76664 1.00000 -66.76664 1.00000
+ 27 -66.76015 1.00000 -66.76015 1.00000
+ 28 -66.75889 1.00000 -66.75889 1.00000
+ 29 -66.75867 1.00000 -66.75867 1.00000
+ 30 -66.71879 1.00000 -66.71879 1.00000
+ 31 -66.71327 1.00000 -66.71327 1.00000
+ 32 -66.71188 1.00000 -66.71188 1.00000
+ 33 -66.70759 1.00000 -66.70759 1.00000
+ 34 -66.70336 1.00000 -66.70336 1.00000
+ 35 -66.69831 1.00000 -66.69831 1.00000
+ 36 -66.60638 1.00000 -66.60638 1.00000
+ 37 -66.60201 1.00000 -66.60201 1.00000
+ 38 -66.57365 1.00000 -66.57365 1.00000
+ 39 -66.57202 1.00000 -66.57202 1.00000
+ 40 -66.53492 1.00000 -66.53492 1.00000
+ 41 -66.49959 1.00000 -66.49959 1.00000
+ 42 -66.48790 1.00000 -66.48790 1.00000
+ 43 -66.46707 1.00000 -66.46707 1.00000
+ 44 -66.35591 1.00000 -66.35591 1.00000
+ 45 -66.26424 1.00000 -66.26424 1.00000
+ 46 -66.25703 1.00000 -66.25703 1.00000
+ 47 -66.25488 1.00000 -66.25488 1.00000
+ 48 -33.81098 1.00000 -33.81098 1.00000
+ 49 -33.80756 1.00000 -33.80756 1.00000
+ 50 -33.79434 1.00000 -33.79434 1.00000
+ 51 -33.78438 1.00000 -33.78438 1.00000
+ 52 -33.78258 1.00000 -33.78258 1.00000
+ 53 -33.77930 1.00000 -33.77930 1.00000
+ 54 -33.77862 1.00000 -33.77862 1.00000
+ 55 -33.77168 1.00000 -33.77168 1.00000
+ 56 -33.76356 1.00000 -33.76356 1.00000
+ 57 -33.76063 1.00000 -33.76063 1.00000
+ 58 -33.75915 1.00000 -33.75915 1.00000
+ 59 -33.75725 1.00000 -33.75725 1.00000
+ 60 -33.75358 1.00000 -33.75358 1.00000
+ 61 -33.75241 1.00000 -33.75241 1.00000
+ 62 -33.75025 1.00000 -33.75025 1.00000
+ 63 -33.74991 1.00000 -33.74991 1.00000
+ 64 -33.74513 1.00000 -33.74513 1.00000
+ 65 -33.74257 1.00000 -33.74257 1.00000
+ 66 -33.73935 1.00000 -33.73935 1.00000
+ 67 -33.73710 1.00000 -33.73710 1.00000
+ 68 -33.73659 1.00000 -33.73659 1.00000
+ 69 -33.73525 1.00000 -33.73525 1.00000
+ 70 -33.73440 1.00000 -33.73440 1.00000
+ 71 -33.73310 1.00000 -33.73310 1.00000
+ 72 -33.72969 1.00000 -33.72969 1.00000
+ 73 -33.72839 1.00000 -33.72839 1.00000
+ 74 -33.72530 1.00000 -33.72530 1.00000
+ 75 -33.72129 1.00000 -33.72129 1.00000
+ 76 -33.72046 1.00000 -33.72046 1.00000
+ 77 -33.71598 1.00000 -33.71598 1.00000
+ 78 -33.71247 1.00000 -33.71247 1.00000
+ 79 -33.71087 1.00000 -33.71087 1.00000
+ 80 -33.70820 1.00000 -33.70820 1.00000
+ 81 -33.69980 1.00000 -33.69980 1.00000
+ 82 -33.69670 1.00000 -33.69670 1.00000
+ 83 -33.69551 1.00000 -33.69551 1.00000
+ 84 -33.69419 1.00000 -33.69419 1.00000
+ 85 -33.68394 1.00000 -33.68394 1.00000
+ 86 -33.68207 1.00000 -33.68207 1.00000
+ 87 -33.67989 1.00000 -33.67989 1.00000
+ 88 -33.67886 1.00000 -33.67886 1.00000
+ 89 -33.67698 1.00000 -33.67698 1.00000
+ 90 -33.67320 1.00000 -33.67320 1.00000
+ 91 -33.66818 1.00000 -33.66818 1.00000
+ 92 -33.66637 1.00000 -33.66637 1.00000
+ 93 -33.65948 1.00000 -33.65948 1.00000
+ 94 -33.65769 1.00000 -33.65769 1.00000
+ 95 -33.64691 1.00000 -33.64691 1.00000
+ 96 -33.64050 1.00000 -33.64050 1.00000
+ 97 -33.63895 1.00000 -33.63895 1.00000
+ 98 -33.63406 1.00000 -33.63406 1.00000
+ 99 -33.63233 1.00000 -33.63233 1.00000
+ 100 -33.62612 1.00000 -33.62612 1.00000
+ 101 -33.62103 1.00000 -33.62103 1.00000
+ 102 -33.61684 1.00000 -33.61684 1.00000
+ 103 -33.61629 1.00000 -33.61629 1.00000
+ 104 -33.61303 1.00000 -33.61303 1.00000
+ 105 -33.61283 1.00000 -33.61283 1.00000
+ 106 -33.61228 1.00000 -33.61228 1.00000
+ 107 -33.61181 1.00000 -33.61181 1.00000
+ 108 -33.60655 1.00000 -33.60655 1.00000
+ 109 -33.60397 1.00000 -33.60397 1.00000
+ 110 -33.60176 1.00000 -33.60176 1.00000
+ 111 -33.60122 1.00000 -33.60122 1.00000
+ 112 -33.59854 1.00000 -33.59854 1.00000
+ 113 -33.58955 1.00000 -33.58955 1.00000
+ 114 -33.58845 1.00000 -33.58845 1.00000
+ 115 -33.58740 1.00000 -33.58740 1.00000
+ 116 -33.58489 1.00000 -33.58489 1.00000
+ 117 -33.57809 1.00000 -33.57809 1.00000
+ 118 -33.57583 1.00000 -33.57583 1.00000
+ 119 -33.56667 1.00000 -33.56667 1.00000
+ 120 -33.56332 1.00000 -33.56332 1.00000
+ 121 -33.56218 1.00000 -33.56218 1.00000
+ 122 -33.55043 1.00000 -33.55043 1.00000
+ 123 -33.55013 1.00000 -33.55013 1.00000
+ 124 -33.54902 1.00000 -33.54902 1.00000
+ 125 -33.53944 1.00000 -33.53944 1.00000
+ 126 -33.52051 1.00000 -33.52051 1.00000
+ 127 -33.51384 1.00000 -33.51384 1.00000
+ 128 -33.50972 1.00000 -33.50972 1.00000
+ 129 -33.50854 1.00000 -33.50854 1.00000
+ 130 -33.50326 1.00000 -33.50326 1.00000
+ 131 -33.49670 1.00000 -33.49670 1.00000
+ 132 -33.49514 1.00000 -33.49514 1.00000
+ 133 -33.49154 1.00000 -33.49154 1.00000
+ 134 -33.48720 1.00000 -33.48720 1.00000
+ 135 -33.48269 1.00000 -33.48269 1.00000
+ 136 -33.47830 1.00000 -33.47830 1.00000
+ 137 -33.47492 1.00000 -33.47492 1.00000
+ 138 -33.47061 1.00000 -33.47061 1.00000
+ 139 -33.46775 1.00000 -33.46775 1.00000
+ 140 -33.46744 1.00000 -33.46744 1.00000
+ 141 -33.46571 1.00000 -33.46571 1.00000
+ 142 -33.45979 1.00000 -33.45979 1.00000
+ 143 -33.45970 1.00000 -33.45970 1.00000
+ 144 -33.45665 1.00000 -33.45665 1.00000
+ 145 -33.45574 1.00000 -33.45574 1.00000
+ 146 -33.44932 1.00000 -33.44932 1.00000
+ 147 -33.44515 1.00000 -33.44515 1.00000
+ 148 -33.43645 1.00000 -33.43645 1.00000
+ 149 -33.43257 1.00000 -33.43257 1.00000
+ 150 -33.42598 1.00000 -33.42598 1.00000
+ 151 -33.42153 1.00000 -33.42153 1.00000
+ 152 -33.42045 1.00000 -33.42045 1.00000
+ 153 -33.40397 1.00000 -33.40397 1.00000
+ 154 -33.39931 1.00000 -33.39931 1.00000
+ 155 -33.39627 1.00000 -33.39627 1.00000
+ 156 -33.36776 1.00000 -33.36776 1.00000
+ 157 -33.35469 1.00000 -33.35469 1.00000
+ 158 -33.34877 1.00000 -33.34877 1.00000
+ 159 -33.34380 1.00000 -33.34380 1.00000
+ 160 -33.33769 1.00000 -33.33769 1.00000
+ 161 -33.33648 1.00000 -33.33648 1.00000
+ 162 -33.32062 1.00000 -33.32062 1.00000
+ 163 -33.30935 1.00000 -33.30935 1.00000
+ 164 -33.30667 1.00000 -33.30667 1.00000
+ 165 -33.30229 1.00000 -33.30229 1.00000
+ 166 -33.28942 1.00000 -33.28942 1.00000
+ 167 -33.28307 1.00000 -33.28307 1.00000
+ 168 -33.27385 1.00000 -33.27385 1.00000
+ 169 -33.27035 1.00000 -33.27035 1.00000
+ 170 -33.26341 1.00000 -33.26341 1.00000
+ 171 -33.25211 1.00000 -33.25211 1.00000
+ 172 -33.24799 1.00000 -33.24799 1.00000
+ 173 -33.23093 1.00000 -33.23093 1.00000
+ 174 -33.22900 1.00000 -33.22900 1.00000
+ 175 -33.22156 1.00000 -33.22156 1.00000
+ 176 -33.22105 1.00000 -33.22105 1.00000
+ 177 -33.18811 1.00000 -33.18811 1.00000
+ 178 -33.17682 1.00000 -33.17682 1.00000
+ 179 -33.16187 1.00000 -33.16187 1.00000
+ 180 -33.11857 1.00000 -33.11857 1.00000
+ 181 -33.09676 1.00000 -33.09676 1.00000
+ 182 -33.04769 1.00000 -33.04769 1.00000
+ 183 -33.03146 1.00000 -33.03146 1.00000
+ 184 -33.01543 1.00000 -33.01543 1.00000
+ 185 -33.01000 1.00000 -33.01000 1.00000
+ 186 -33.00906 1.00000 -33.00906 1.00000
+ 187 -33.00219 1.00000 -33.00219 1.00000
+ 188 -33.00130 1.00000 -33.00130 1.00000
+ 189 -32.96380 1.00000 -32.96380 1.00000
+ 190 -32.93439 1.00000 -32.93439 1.00000
+ 191 -32.92478 1.00000 -32.92478 1.00000
+ 192 -14.47467 1.00000 -14.47467 1.00000
+ 193 -14.01774 1.00000 -14.01774 1.00000
+ 194 -13.97592 1.00000 -13.97592 1.00000
+ 195 -13.96481 1.00000 -13.96481 1.00000
+ 196 -13.93777 1.00000 -13.93777 1.00000
+ 197 -13.93690 1.00000 -13.93690 1.00000
+ 198 -13.89205 1.00000 -13.89205 1.00000
+ 199 -13.82702 1.00000 -13.82702 1.00000
+ 200 -13.78074 1.00000 -13.78074 1.00000
+ 201 -13.77157 1.00000 -13.77157 1.00000
+ 202 -13.74560 1.00000 -13.74560 1.00000
+ 203 -13.69570 1.00000 -13.69570 1.00000
+ 204 -13.64435 1.00000 -13.64435 1.00000
+ 205 -13.60710 1.00000 -13.60710 1.00000
+ 206 -13.59227 1.00000 -13.59227 1.00000
+ 207 -13.54945 1.00000 -13.54945 1.00000
+ 208 -13.52758 1.00000 -13.52758 1.00000
+ 209 -13.49015 1.00000 -13.49015 1.00000
+ 210 -13.48094 1.00000 -13.48094 1.00000
+ 211 -13.45004 1.00000 -13.45004 1.00000
+ 212 -13.44395 1.00000 -13.44395 1.00000
+ 213 -13.44248 1.00000 -13.44248 1.00000
+ 214 -13.43124 1.00000 -13.43124 1.00000
+ 215 -13.42202 1.00000 -13.42202 1.00000
+ 216 -13.41094 1.00000 -13.41094 1.00000
+ 217 -13.38712 1.00000 -13.38712 1.00000
+ 218 -13.38255 1.00000 -13.38255 1.00000
+ 219 -13.37622 1.00000 -13.37622 1.00000
+ 220 -13.36251 1.00000 -13.36251 1.00000
+ 221 -13.35019 1.00000 -13.35019 1.00000
+ 222 -13.32760 1.00000 -13.32760 1.00000
+ 223 -13.31252 1.00000 -13.31252 1.00000
+ 224 -13.30070 1.00000 -13.30070 1.00000
+ 225 -13.29009 1.00000 -13.29009 1.00000
+ 226 -13.28196 1.00000 -13.28196 1.00000
+ 227 -13.22273 1.00000 -13.22273 1.00000
+ 228 -13.20410 1.00000 -13.20410 1.00000
+ 229 -13.20034 1.00000 -13.20034 1.00000
+ 230 -13.19696 1.00000 -13.19696 1.00000
+ 231 -13.14816 1.00000 -13.14816 1.00000
+ 232 -13.11587 1.00000 -13.11587 1.00000
+ 233 -13.10696 1.00000 -13.10696 1.00000
+ 234 -13.09232 1.00000 -13.09232 1.00000
+ 235 -13.05773 1.00000 -13.05773 1.00000
+ 236 -12.55473 1.00000 -12.55473 1.00000
+ 237 -12.24156 1.00000 -12.24156 1.00000
+ 238 -12.14174 1.00000 -12.14174 1.00000
+ 239 -12.10060 1.00000 -12.10060 1.00000
+ 240 -11.02729 1.00000 -11.02729 1.00000
+ 241 0.36862 1.00000 0.36862 1.00000
+ 242 0.37476 1.00000 0.37476 1.00000
+ 243 0.37566 1.00000 0.37566 1.00000
+ 244 0.38630 1.00000 0.38630 1.00000
+ 245 0.83583 1.00000 0.83583 1.00000
+ 246 0.85675 1.00000 0.85675 1.00000
+ 247 0.92998 1.00000 0.92998 1.00000
+ 248 1.18086 1.00000 1.18086 1.00000
+ 249 1.26557 1.00000 1.26557 1.00000
+ 250 1.27055 1.00000 1.27055 1.00000
+ 251 1.30387 1.00000 1.30387 1.00000
+ 252 1.36207 1.00000 1.36207 1.00000
+ 253 1.37570 1.00000 1.37570 1.00000
+ 254 1.41635 1.00000 1.41635 1.00000
+ 255 1.42514 1.00000 1.42514 1.00000
+ 256 1.45046 1.00000 1.45046 1.00000
+ 257 1.46687 1.00000 1.46687 1.00000
+ 258 1.49457 1.00000 1.49457 1.00000
+ 259 1.50333 1.00000 1.50333 1.00000
+ 260 1.50468 1.00000 1.50468 1.00000
+ 261 1.52049 1.00000 1.52049 1.00000
+ 262 1.55588 1.00000 1.55588 1.00000
+ 263 1.56981 1.00000 1.56981 1.00000
+ 264 1.62071 1.00000 1.62071 1.00000
+ 265 1.64691 1.00000 1.64691 1.00000
+ 266 1.67034 1.00000 1.67034 1.00000
+ 267 1.67846 1.00000 1.67846 1.00000
+ 268 1.74120 1.00000 1.74120 1.00000
+ 269 1.75874 1.00000 1.75874 1.00000
+ 270 1.82742 1.00000 1.82742 1.00000
+ 271 1.83530 1.00000 1.83530 1.00000
+ 272 1.85058 1.00000 1.85058 1.00000
+ 273 1.88413 1.00000 1.88413 1.00000
+ 274 1.97747 1.00000 1.97747 1.00000
+ 275 2.06143 1.00000 2.06143 1.00000
+ 276 2.07773 1.00000 2.07773 1.00000
+ 277 2.09081 1.00000 2.09081 1.00000
+ 278 2.16627 1.00000 2.16627 1.00000
+ 279 2.18713 1.00000 2.18713 1.00000
+ 280 2.25291 1.00000 2.25291 1.00000
+ 281 2.34569 1.00000 2.34569 1.00000
+ 282 2.39118 1.00000 2.39118 1.00000
+ 283 2.42383 1.00000 2.42383 1.00000
+ 284 2.43388 1.00000 2.43388 1.00000
+ 285 2.47408 1.00000 2.47408 1.00000
+ 286 2.50966 1.00000 2.50966 1.00000
+ 287 2.56582 1.00000 2.56582 1.00000
+ 288 2.57487 1.00000 2.57487 1.00000
+ 289 2.63728 1.00000 2.63728 1.00000
+ 290 2.64247 1.00000 2.64247 1.00000
+ 291 2.66852 1.00000 2.66852 1.00000
+ 292 2.67034 1.00000 2.67034 1.00000
+ 293 2.71397 1.00000 2.71397 1.00000
+ 294 2.80850 1.00000 2.80850 1.00000
+ 295 2.81964 1.00000 2.81964 1.00000
+ 296 2.89561 1.00000 2.89561 1.00000
+ 297 2.91397 1.00000 2.91397 1.00000
+ 298 3.01420 1.00000 3.01420 1.00000
+ 299 3.09618 1.00000 3.09618 1.00000
+ 300 3.11474 1.00000 3.11474 1.00000
+ 301 3.19297 1.00000 3.19297 1.00000
+ 302 3.24365 1.00000 3.24365 1.00000
+ 303 3.25253 1.00000 3.25253 1.00000
+ 304 3.34572 1.00000 3.34572 1.00000
+ 305 3.43140 1.00000 3.43140 1.00000
+ 306 3.48554 1.00000 3.48554 1.00000
+ 307 3.52247 1.00000 3.52247 1.00000
+ 308 3.55243 1.00000 3.55243 1.00000
+ 309 3.60609 1.00000 3.60609 1.00000
+ 310 3.65754 1.00000 3.65754 1.00000
+ 311 3.92746 1.00000 3.92746 1.00000
+ 312 3.96234 1.00000 3.96234 1.00000
+ 313 3.98582 1.00000 3.98582 1.00000
+ 314 3.99967 1.00000 3.99967 1.00000
+ 315 4.00692 1.00000 4.00692 1.00000
+ 316 4.02351 1.00000 4.02351 1.00000
+ 317 4.03506 1.00000 4.03506 1.00000
+ 318 4.05911 1.00000 4.05911 1.00000
+ 319 4.08232 1.00000 4.08232 1.00000
+ 320 4.10952 1.00000 4.10952 1.00000
+ 321 4.10961 1.00000 4.10961 1.00000
+ 322 4.13794 1.00000 4.13794 1.00000
+ 323 4.15570 1.00000 4.15570 1.00000
+ 324 4.19137 1.00000 4.19137 1.00000
+ 325 4.19253 1.00000 4.19253 1.00000
+ 326 4.20878 1.00000 4.20878 1.00000
+ 327 4.22928 1.00000 4.22928 1.00000
+ 328 4.24316 1.00000 4.24316 1.00000
+ 329 4.27012 1.00000 4.27012 1.00000
+ 330 4.27989 1.00000 4.27989 1.00000
+ 331 4.28426 1.00000 4.28426 1.00000
+ 332 4.30809 1.00000 4.30809 1.00000
+ 333 4.31369 1.00000 4.31369 1.00000
+ 334 4.31972 1.00000 4.31972 1.00000
+ 335 4.35833 1.00000 4.35833 1.00000
+ 336 4.37775 1.00000 4.37775 1.00000
+ 337 4.39262 1.00000 4.39262 1.00000
+ 338 4.40200 1.00000 4.40200 1.00000
+ 339 4.44252 1.00000 4.44252 1.00000
+ 340 4.46674 1.00000 4.46674 1.00000
+ 341 4.48687 1.00000 4.48687 1.00000
+ 342 4.51172 1.00000 4.51172 1.00000
+ 343 4.52231 1.00000 4.52231 1.00000
+ 344 4.52327 1.00000 4.52327 1.00000
+ 345 4.54855 1.00000 4.54855 1.00000
+ 346 4.55835 1.00000 4.55835 1.00000
+ 347 4.56175 1.00000 4.56175 1.00000
+ 348 4.58660 1.00000 4.58660 1.00000
+ 349 4.59513 1.00000 4.59513 1.00000
+ 350 4.62446 1.00000 4.62446 1.00000
+ 351 4.63000 1.00000 4.63000 1.00000
+ 352 4.66038 1.00000 4.66038 1.00000
+ 353 4.67440 1.00000 4.67440 1.00000
+ 354 4.68941 1.00000 4.68941 1.00000
+ 355 4.69209 1.00000 4.69209 1.00000
+ 356 4.73748 1.00000 4.73748 1.00000
+ 357 4.75917 1.00000 4.75917 1.00000
+ 358 4.78077 1.00000 4.78077 1.00000
+ 359 4.80138 1.00000 4.80138 1.00000
+ 360 4.81160 1.00000 4.81160 1.00000
+ 361 4.84160 1.00000 4.84160 1.00000
+ 362 4.84274 1.00000 4.84274 1.00000
+ 363 4.85758 1.00000 4.85758 1.00000
+ 364 4.85798 1.00000 4.85798 1.00000
+ 365 4.91085 1.00000 4.91085 1.00000
+ 366 4.96936 1.00000 4.96936 1.00000
+ 367 5.00227 1.00000 5.00227 1.00000
+ 368 5.03469 1.00000 5.03469 1.00000
+ 369 5.05021 1.00000 5.05021 1.00000
+ 370 5.06907 1.00000 5.06907 1.00000
+ 371 5.10166 1.00000 5.10166 1.00000
+ 372 5.14634 1.00000 5.14634 1.00000
+ 373 5.19996 1.00000 5.19996 1.00000
+ 374 5.24709 1.00000 5.24709 1.00000
+ 375 5.27013 1.00000 5.27013 1.00000
+ 376 5.32092 1.00000 5.32092 1.00000
+ 377 5.36803 1.00000 5.36803 1.00000
+ 378 5.45400 1.00000 5.45400 1.00000
+ 379 5.47750 1.00000 5.47750 1.00000
+ 380 5.61056 1.00000 5.61056 1.00000
+ 381 5.64987 1.00000 5.64987 1.00000
+ 382 5.67750 1.00000 5.67750 1.00000
+ 383 5.69608 1.00000 5.69608 1.00000
+ 384 5.78273 1.00000 5.78273 1.00000
+ 385 7.42649 0.99994 7.42649 0.99994
+ 386 7.67362 0.99935 7.67362 0.99935
+ 387 7.93672 0.99100 7.93672 0.99100
+ 388 8.86948 0.00970 8.86948 0.00970
+ 389 11.71389 0.00000 11.71389 0.00000
+ 390 11.92038 0.00000 11.92038 0.00000
+ 391 12.43378 0.00000 12.43378 0.00000
+ 392 12.50528 0.00000 12.50528 0.00000
+ 393 12.54094 0.00000 12.54094 0.00000
+ 394 12.56287 0.00000 12.56287 0.00000
+ 395 12.60581 0.00000 12.60581 0.00000
+ 396 12.60858 0.00000 12.60858 0.00000
+ 397 12.63640 0.00000 12.63640 0.00000
+ 398 12.76064 0.00000 12.76064 0.00000
+ 399 12.77244 0.00000 12.77244 0.00000
+ 400 12.98347 0.00000 12.98347 0.00000
+ 401 13.16154 0.00000 13.16154 0.00000
+ 402 13.22006 0.00000 13.22006 0.00000
+ 403 13.23708 0.00000 13.23708 0.00000
+ 404 13.38353 0.00000 13.38353 0.00000
+ 405 13.94870 0.00000 13.94870 0.00000
+ 406 14.05596 0.00000 14.05596 0.00000
+ 407 14.07794 0.00000 14.07794 0.00000
+ 408 14.12563 0.00000 14.12563 0.00000
+ 409 14.19956 0.00000 14.19956 0.00000
+ 410 14.22078 0.00000 14.22078 0.00000
+ 411 14.35764 0.00000 14.35764 0.00000
+ 412 14.45924 0.00000 14.45924 0.00000
+ 413 14.52933 0.00000 14.52933 0.00000
+ 414 14.56068 0.00000 14.56068 0.00000
+ 415 14.60303 0.00000 14.60303 0.00000
+ 416 14.62958 0.00000 14.62958 0.00000
+ 417 14.80621 0.00000 14.80621 0.00000
+ 418 14.88762 0.00000 14.88762 0.00000
+ 419 14.96228 0.00000 14.96228 0.00000
+ 420 15.03158 0.00000 15.03158 0.00000
+ 421 15.05290 0.00000 15.05290 0.00000
+ 422 15.08318 0.00000 15.08318 0.00000
+ 423 15.16169 0.00000 15.16169 0.00000
+ 424 15.19537 0.00000 15.19537 0.00000
+ 425 15.26423 0.00000 15.26423 0.00000
+ 426 15.31091 0.00000 15.31091 0.00000
+ 427 15.41212 0.00000 15.41212 0.00000
+ 428 15.44278 0.00000 15.44278 0.00000
+ 429 15.49975 0.00000 15.49975 0.00000
+ 430 15.55073 0.00000 15.55073 0.00000
+ 431 15.63102 0.00000 15.63102 0.00000
+ 432 15.68622 0.00000 15.68622 0.00000
+ 433 15.73872 0.00000 15.73872 0.00000
+ 434 15.76973 0.00000 15.76973 0.00000
+ 435 15.81197 0.00000 15.81197 0.00000
+ 436 15.90200 0.00000 15.90200 0.00000
+ 437 15.94350 0.00000 15.94350 0.00000
+ 438 15.96763 0.00000 15.96763 0.00000
+ 439 16.23696 0.00000 16.23696 0.00000
+ 440 16.36592 0.00000 16.36592 0.00000
+ 441 16.38347 0.00000 16.38347 0.00000
+ 442 16.40955 0.00000 16.40955 0.00000
+ 443 16.49535 0.00000 16.49535 0.00000
+ 444 16.51712 0.00000 16.51712 0.00000
+ 445 16.55456 0.00000 16.55456 0.00000
+ 446 16.67888 0.00000 16.67888 0.00000
+ 447 16.69969 0.00000 16.69969 0.00000
+ 448 16.71181 0.00000 16.71181 0.00000
+ 449 16.79729 0.00000 16.79729 0.00000
+ 450 16.81319 0.00000 16.81319 0.00000
+ 451 16.83024 0.00000 16.83024 0.00000
+ 452 16.85287 0.00000 16.85287 0.00000
+ 453 16.99757 0.00000 16.99757 0.00000
+ 454 17.02416 0.00000 17.02416 0.00000
+ 455 17.04114 0.00000 17.04114 0.00000
+ 456 17.07504 0.00000 17.07504 0.00000
+ 457 17.07938 0.00000 17.07938 0.00000
+ 458 17.13114 0.00000 17.13114 0.00000
+ 459 17.18432 0.00000 17.18432 0.00000
+ 460 17.23944 0.00000 17.23944 0.00000
+ 461 17.27253 0.00000 17.27253 0.00000
+ 462 17.27278 0.00000 17.27278 0.00000
+ 463 17.31441 0.00000 17.31441 0.00000
+ 464 17.34464 0.00000 17.34464 0.00000
+ 465 17.39180 0.00000 17.39180 0.00000
+ 466 17.43146 0.00000 17.43146 0.00000
+ 467 17.45951 0.00000 17.45951 0.00000
+ 468 17.53315 0.00000 17.53315 0.00000
+ 469 17.56821 0.00000 17.56821 0.00000
+
+Fermi level: 8.40693
+
+Gap: 0.933 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00888 -0.01330 0.08100
+ 1 Mg -0.01091 -0.00280 0.01446
+ 2 Mg 0.03546 -0.04939 0.02552
+ 3 Mg 0.02887 0.06894 -0.05442
+ 4 Mg -0.00728 0.00879 0.00242
+ 5 Mg -0.00550 -0.05961 -0.02676
+ 6 Mg -0.00862 -0.00313 -0.00946
+ 7 Mg -0.02000 -0.02193 -0.01521
+ 8 Mg -0.00399 -0.03062 0.02502
+ 9 Mg 0.04759 -0.02005 -0.04794
+ 10 Mg -0.02851 0.01128 -0.10869
+ 11 Mg -0.01876 0.02140 -0.02846
+ 12 Mg 0.03083 0.06102 -0.08356
+ 13 Mg 0.04745 0.08791 0.02737
+ 14 Mg 0.00236 0.00932 -0.00296
+ 15 Mg -0.00557 -0.04024 -0.01775
+ 16 Mg 0.08763 -0.04035 0.01910
+ 17 Mg -0.06230 -0.01701 -0.00837
+ 18 Mg 0.00022 -0.02013 -0.02423
+ 19 Mg 0.01465 0.03543 0.04005
+ 20 Mg -0.05609 -0.03854 0.01369
+ 21 Mg -0.02716 -0.09340 -0.08070
+ 22 Mg 0.06054 0.06147 0.00284
+ 23 Mg -0.04525 0.01113 -0.01156
+ 24 Mg -0.09943 0.04153 -0.01146
+ 25 Mg 0.06694 0.00895 0.13063
+ 26 Mg 0.05494 -0.00985 -0.02918
+ 27 Mg -0.00866 -0.05799 -0.02319
+ 28 Mg -0.01787 -0.05776 0.08168
+ 29 Mg 0.01616 0.00502 0.00049
+ 30 Mg 0.02829 -0.02484 0.00728
+ 31 Mg -0.04451 0.01564 -0.01166
+ 32 Mg 0.08555 0.00490 -0.00500
+ 33 Mg -0.07831 0.00277 -0.07705
+ 34 Mg -0.04137 0.04263 0.06190
+ 35 Mg -0.07762 0.05057 0.00576
+ 36 Mg -0.02433 0.07408 0.06719
+ 37 Mg 0.08231 0.02141 0.04018
+ 38 Mg 0.06115 -0.00243 0.05069
+ 39 Mg -0.05004 -0.02833 0.02708
+ 40 Mg 0.01211 0.02339 -0.04162
+ 41 Mg 0.02172 -0.00037 -0.05613
+ 42 Mg 0.01514 -0.05269 0.03700
+ 43 Mg -0.05051 -0.01625 0.07028
+ 44 Mg -0.01498 0.00804 0.09358
+ 45 Mg 0.01183 0.02301 -0.04035
+ 46 Mg 0.03160 -0.02228 0.05680
+ 47 Mg -0.00246 0.03003 0.00263
+ 48 O 0.03476 -0.00795 0.05618
+ 49 O -0.02267 0.05525 -0.01203
+ 50 O 0.01552 -0.01802 -0.00109
+ 51 O 0.04624 -0.01160 -0.00331
+ 52 O 0.00585 -0.02990 0.01011
+ 53 O -0.00057 0.10516 0.04930
+ 54 O 0.01229 -0.00724 0.00117
+ 55 O -0.00717 0.01009 -0.01593
+ 56 O -0.02674 -0.01100 -0.02681
+ 57 O -0.03128 -0.02032 -0.01613
+ 58 O 0.01128 0.08276 -0.09019
+ 59 O 0.02271 -0.02466 -0.04360
+ 60 O -0.03957 -0.02213 -0.07364
+ 61 O -0.01614 0.02599 0.01420
+ 62 O -0.02211 -0.02703 0.02075
+ 63 O 0.01163 0.10882 0.04447
+ 64 O -0.01583 0.08914 -0.00968
+ 65 O 0.06033 0.03678 0.00371
+ 66 O 0.05055 0.03143 -0.02377
+ 67 O -0.00556 -0.00802 -0.04121
+ 68 O -0.05773 0.07137 -0.09086
+ 69 O -0.09888 0.06390 -0.02569
+ 70 O -0.05746 0.03287 -0.09888
+ 71 O -0.01879 -0.06355 -0.04792
+ 72 O 0.06075 0.00073 0.01480
+ 73 O 0.00892 0.03110 0.00095
+ 74 O 0.02218 -0.08706 0.01423
+ 75 O 0.01662 -0.05344 0.04631
+ 76 O -0.00294 -0.00967 0.01109
+ 77 O -0.04226 0.01991 0.05839
+ 78 O -0.00984 -0.02326 0.01129
+ 79 O 0.01237 -0.01414 -0.04111
+ 80 O -0.04420 0.03988 -0.00623
+ 81 O -0.07619 -0.05992 0.01771
+ 82 O -0.03870 -0.03471 -0.01100
+ 83 O -0.01059 -0.06663 -0.04838
+ 84 O 0.01086 -0.02652 0.00746
+ 85 O 0.03502 -0.01730 -0.00799
+ 86 O 0.10436 -0.02110 0.03984
+ 87 O -0.01271 0.05671 -0.01883
+ 88 O 0.03400 -0.05275 0.03484
+ 89 O -0.00001 0.04758 -0.03160
+ 90 O -0.05170 0.01325 0.03237
+ 91 O -0.02031 -0.02407 0.03148
+ 92 O 0.06809 -0.03588 -0.06370
+ 93 O -0.01308 -0.04215 0.10431
+ 94 O -0.01829 -0.01518 0.05836
+ 95 O 0.02835 0.05939 0.07275
+ 96 O 0.00479 0.05658 0.01878
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMgO MgOOMg
+ MgO Mg MggO Mg
+ O MgOO O OMOO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301213 0.185230 7.859004 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.620856 -2.113841 7.116191 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.155520 5.300676 7.793094 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.426841 2.922783 7.068972 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.905640 0.082660 7.879034 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.700217 0.568458 6.419377 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.593719 -2.261950 7.123000 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.041978 -1.843566 5.699960 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.669502 -1.263086 4.290680 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.031081 5.189543 7.831980 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.651320 5.667294 6.373455 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.808712 2.830306 7.263960 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.718064 3.211225 5.714389 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.829393 3.829520 4.281881 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.469324 0.515101 6.464019 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.943375 0.776929 5.067627 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.680410 1.436586 3.593344 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.129709 -1.744494 5.700581 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625858 -1.394028 4.225967 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006307 -0.801038 2.863759 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.574100 5.619040 6.427841 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.066305 6.084684 4.862429 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.735824 6.668416 3.533818 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.252648 3.325356 5.736093 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.692190 3.616450 4.384538 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.930569 4.415478 2.783201 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.987396 1.050732 5.011084 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437510 1.434788 3.582844 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.867753 1.865399 2.185109 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.159578 -0.799487 2.821042 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.626797 -0.369269 1.366743 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.002009 0.043113 -0.003877 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.070384 6.105403 4.971240 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.583645 6.552192 3.482636 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.018933 7.136149 2.012168 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.241524 4.217014 2.834372 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.732440 4.711542 1.403867 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.809784 5.135105 0.041948 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.029022 1.931374 2.156769 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.461731 2.366261 0.713308 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.718783 -0.394416 1.427508 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.174158 0.007126 -0.015557 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.105779 7.033523 2.127874 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.610330 7.432823 0.638287 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.867306 4.687976 1.495855 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.351995 5.084478 -0.010894 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.619723 2.318687 0.761509 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.711147 7.483054 0.699826 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.037605 4.275965 4.361204 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.307802 -0.164732 4.657282 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.231073 7.756836 3.895302 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.372333 4.884611 4.606438 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.119869 2.629452 3.937380 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.956909 -0.311501 4.714997 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.849793 0.362276 3.225087 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.914874 7.758859 3.844108 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.798083 8.253181 2.473266 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.312263 8.625268 1.027939 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.151063 5.223485 4.582290 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.827342 5.417344 3.188685 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.136382 2.029675 3.986342 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.746906 3.061325 2.518905 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.199546 3.502613 1.090720 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.877439 0.164827 3.148942 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.884170 0.717526 1.736692 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.899080 1.157027 0.380923 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.836277 8.269771 2.363490 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.870673 8.700397 1.013342 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.729594 6.436197 8.216596 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.959474 5.751727 2.863510 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.763585 5.974941 1.758296 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.030546 6.248670 0.496551 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.568726 3.024398 2.492242 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.010940 3.496386 1.096180 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.643537 1.257018 8.288539 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.350920 0.813780 1.746671 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.726957 1.237973 0.359063 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.301437 -1.026594 7.506988 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.433148 6.461723 8.128603 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.243731 6.870867 6.758519 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.737437 7.188834 5.323821 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.490608 5.847490 1.664828 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.927438 6.335848 0.202402 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.540460 4.086170 7.566796 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.550178 1.333081 8.173031 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.144430 1.751546 6.814719 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.609313 2.039669 5.454610 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.837802 -1.032245 7.499207 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.519674 -0.515450 6.090810 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.865354 6.749760 6.760145 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.637338 7.346047 5.383925 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.690396 4.028476 7.405727 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.435712 4.508919 6.038000 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.107827 1.618920 6.834670 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.575954 2.157411 5.332049 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.772489 -0.756723 6.093757 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.086023 4.359047 6.419261 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:20:10 100.700381 -2.85 +0.0000
+iter: 2 18:20:14 100.698477 -3.85 -3.29 +0.0000
+iter: 3 18:20:20 100.697781c -4.85 -3.29 -0.0000
+iter: 4 18:20:25 100.699781c -4.61 -3.24 -0.0000
+iter: 5 18:20:30 100.699957c -5.88 -3.80 -0.0000
+iter: 6 18:20:34 100.700201c -5.62 -3.84 -0.0000
+iter: 7 18:20:39 100.700051c -6.04 -4.18c +0.0000
+iter: 8 18:20:45 100.700092c -6.75 -4.20c +0.0000
+iter: 9 18:20:50 100.700131c -6.87 -4.52c +0.0000
+iter: 10 18:20:55 100.700151c -7.51c -4.80c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-9.793460, -5.268809, 3.698458) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1194.010919
+Potential: +1838.670390
+External: +0.000000
+XC: -553.108758
+Entropy (-ST): -0.018092
+Local: +9.158485
+SIC: +0.000000
+--------------------------
+Free energy: +100.691106
+Extrapolated: +100.700151
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.04729 1.00000 -67.04729 1.00000
+ 1 -67.04502 1.00000 -67.04502 1.00000
+ 2 -67.02973 1.00000 -67.02973 1.00000
+ 3 -67.02307 1.00000 -67.02307 1.00000
+ 4 -67.01866 1.00000 -67.01866 1.00000
+ 5 -66.99241 1.00000 -66.99241 1.00000
+ 6 -66.99110 1.00000 -66.99110 1.00000
+ 7 -66.98916 1.00000 -66.98916 1.00000
+ 8 -66.98834 1.00000 -66.98834 1.00000
+ 9 -66.98813 1.00000 -66.98813 1.00000
+ 10 -66.98108 1.00000 -66.98108 1.00000
+ 11 -66.94792 1.00000 -66.94792 1.00000
+ 12 -66.94463 1.00000 -66.94463 1.00000
+ 13 -66.92505 1.00000 -66.92505 1.00000
+ 14 -66.92354 1.00000 -66.92354 1.00000
+ 15 -66.90354 1.00000 -66.90354 1.00000
+ 16 -66.88527 1.00000 -66.88527 1.00000
+ 17 -66.88350 1.00000 -66.88350 1.00000
+ 18 -66.88081 1.00000 -66.88081 1.00000
+ 19 -66.87305 1.00000 -66.87305 1.00000
+ 20 -66.85524 1.00000 -66.85524 1.00000
+ 21 -66.84494 1.00000 -66.84494 1.00000
+ 22 -66.84426 1.00000 -66.84426 1.00000
+ 23 -66.83526 1.00000 -66.83526 1.00000
+ 24 -66.83307 1.00000 -66.83307 1.00000
+ 25 -66.81300 1.00000 -66.81300 1.00000
+ 26 -66.77220 1.00000 -66.77220 1.00000
+ 27 -66.76578 1.00000 -66.76578 1.00000
+ 28 -66.74987 1.00000 -66.74987 1.00000
+ 29 -66.74729 1.00000 -66.74729 1.00000
+ 30 -66.71569 1.00000 -66.71569 1.00000
+ 31 -66.71427 1.00000 -66.71427 1.00000
+ 32 -66.71067 1.00000 -66.71067 1.00000
+ 33 -66.70901 1.00000 -66.70901 1.00000
+ 34 -66.69218 1.00000 -66.69218 1.00000
+ 35 -66.68666 1.00000 -66.68666 1.00000
+ 36 -66.60486 1.00000 -66.60486 1.00000
+ 37 -66.60135 1.00000 -66.60135 1.00000
+ 38 -66.59342 1.00000 -66.59342 1.00000
+ 39 -66.59260 1.00000 -66.59260 1.00000
+ 40 -66.53692 1.00000 -66.53692 1.00000
+ 41 -66.50773 1.00000 -66.50773 1.00000
+ 42 -66.49842 1.00000 -66.49842 1.00000
+ 43 -66.48390 1.00000 -66.48390 1.00000
+ 44 -66.37167 1.00000 -66.37167 1.00000
+ 45 -66.28502 1.00000 -66.28502 1.00000
+ 46 -66.27790 1.00000 -66.27790 1.00000
+ 47 -66.25549 1.00000 -66.25549 1.00000
+ 48 -33.80531 1.00000 -33.80531 1.00000
+ 49 -33.80369 1.00000 -33.80369 1.00000
+ 50 -33.79104 1.00000 -33.79104 1.00000
+ 51 -33.78796 1.00000 -33.78796 1.00000
+ 52 -33.78591 1.00000 -33.78591 1.00000
+ 53 -33.78403 1.00000 -33.78403 1.00000
+ 54 -33.77732 1.00000 -33.77732 1.00000
+ 55 -33.77669 1.00000 -33.77669 1.00000
+ 56 -33.76966 1.00000 -33.76966 1.00000
+ 57 -33.76741 1.00000 -33.76741 1.00000
+ 58 -33.76359 1.00000 -33.76359 1.00000
+ 59 -33.75968 1.00000 -33.75968 1.00000
+ 60 -33.75319 1.00000 -33.75319 1.00000
+ 61 -33.75016 1.00000 -33.75016 1.00000
+ 62 -33.74779 1.00000 -33.74779 1.00000
+ 63 -33.74602 1.00000 -33.74602 1.00000
+ 64 -33.74234 1.00000 -33.74234 1.00000
+ 65 -33.74103 1.00000 -33.74103 1.00000
+ 66 -33.73769 1.00000 -33.73769 1.00000
+ 67 -33.73635 1.00000 -33.73635 1.00000
+ 68 -33.73370 1.00000 -33.73370 1.00000
+ 69 -33.72997 1.00000 -33.72997 1.00000
+ 70 -33.72547 1.00000 -33.72547 1.00000
+ 71 -33.72284 1.00000 -33.72284 1.00000
+ 72 -33.72221 1.00000 -33.72221 1.00000
+ 73 -33.72065 1.00000 -33.72065 1.00000
+ 74 -33.71956 1.00000 -33.71956 1.00000
+ 75 -33.71720 1.00000 -33.71720 1.00000
+ 76 -33.71581 1.00000 -33.71581 1.00000
+ 77 -33.71414 1.00000 -33.71414 1.00000
+ 78 -33.70742 1.00000 -33.70742 1.00000
+ 79 -33.70528 1.00000 -33.70528 1.00000
+ 80 -33.70082 1.00000 -33.70082 1.00000
+ 81 -33.69540 1.00000 -33.69540 1.00000
+ 82 -33.69334 1.00000 -33.69334 1.00000
+ 83 -33.68557 1.00000 -33.68557 1.00000
+ 84 -33.67995 1.00000 -33.67995 1.00000
+ 85 -33.67280 1.00000 -33.67280 1.00000
+ 86 -33.67068 1.00000 -33.67068 1.00000
+ 87 -33.66517 1.00000 -33.66517 1.00000
+ 88 -33.66460 1.00000 -33.66460 1.00000
+ 89 -33.65924 1.00000 -33.65924 1.00000
+ 90 -33.65647 1.00000 -33.65647 1.00000
+ 91 -33.65114 1.00000 -33.65114 1.00000
+ 92 -33.64614 1.00000 -33.64614 1.00000
+ 93 -33.64509 1.00000 -33.64509 1.00000
+ 94 -33.64108 1.00000 -33.64108 1.00000
+ 95 -33.63673 1.00000 -33.63673 1.00000
+ 96 -33.63497 1.00000 -33.63497 1.00000
+ 97 -33.63450 1.00000 -33.63450 1.00000
+ 98 -33.62747 1.00000 -33.62747 1.00000
+ 99 -33.62394 1.00000 -33.62394 1.00000
+ 100 -33.61616 1.00000 -33.61616 1.00000
+ 101 -33.61493 1.00000 -33.61493 1.00000
+ 102 -33.61255 1.00000 -33.61255 1.00000
+ 103 -33.61100 1.00000 -33.61100 1.00000
+ 104 -33.60845 1.00000 -33.60845 1.00000
+ 105 -33.60738 1.00000 -33.60738 1.00000
+ 106 -33.60550 1.00000 -33.60550 1.00000
+ 107 -33.60244 1.00000 -33.60244 1.00000
+ 108 -33.59378 1.00000 -33.59378 1.00000
+ 109 -33.59344 1.00000 -33.59344 1.00000
+ 110 -33.59291 1.00000 -33.59291 1.00000
+ 111 -33.59160 1.00000 -33.59160 1.00000
+ 112 -33.58683 1.00000 -33.58683 1.00000
+ 113 -33.58483 1.00000 -33.58483 1.00000
+ 114 -33.58449 1.00000 -33.58449 1.00000
+ 115 -33.58242 1.00000 -33.58242 1.00000
+ 116 -33.58196 1.00000 -33.58196 1.00000
+ 117 -33.57340 1.00000 -33.57340 1.00000
+ 118 -33.57289 1.00000 -33.57289 1.00000
+ 119 -33.56564 1.00000 -33.56564 1.00000
+ 120 -33.55628 1.00000 -33.55628 1.00000
+ 121 -33.55334 1.00000 -33.55334 1.00000
+ 122 -33.55250 1.00000 -33.55250 1.00000
+ 123 -33.54722 1.00000 -33.54722 1.00000
+ 124 -33.54582 1.00000 -33.54582 1.00000
+ 125 -33.54118 1.00000 -33.54118 1.00000
+ 126 -33.52618 1.00000 -33.52618 1.00000
+ 127 -33.52000 1.00000 -33.52000 1.00000
+ 128 -33.50811 1.00000 -33.50811 1.00000
+ 129 -33.50544 1.00000 -33.50544 1.00000
+ 130 -33.49762 1.00000 -33.49762 1.00000
+ 131 -33.49484 1.00000 -33.49484 1.00000
+ 132 -33.49198 1.00000 -33.49198 1.00000
+ 133 -33.48862 1.00000 -33.48862 1.00000
+ 134 -33.48644 1.00000 -33.48644 1.00000
+ 135 -33.47367 1.00000 -33.47367 1.00000
+ 136 -33.47213 1.00000 -33.47213 1.00000
+ 137 -33.47153 1.00000 -33.47153 1.00000
+ 138 -33.46781 1.00000 -33.46781 1.00000
+ 139 -33.46394 1.00000 -33.46394 1.00000
+ 140 -33.46307 1.00000 -33.46307 1.00000
+ 141 -33.46234 1.00000 -33.46234 1.00000
+ 142 -33.45972 1.00000 -33.45972 1.00000
+ 143 -33.45533 1.00000 -33.45533 1.00000
+ 144 -33.45143 1.00000 -33.45143 1.00000
+ 145 -33.45004 1.00000 -33.45004 1.00000
+ 146 -33.44785 1.00000 -33.44785 1.00000
+ 147 -33.44663 1.00000 -33.44663 1.00000
+ 148 -33.42827 1.00000 -33.42827 1.00000
+ 149 -33.42570 1.00000 -33.42570 1.00000
+ 150 -33.42456 1.00000 -33.42456 1.00000
+ 151 -33.42213 1.00000 -33.42213 1.00000
+ 152 -33.41666 1.00000 -33.41666 1.00000
+ 153 -33.39594 1.00000 -33.39594 1.00000
+ 154 -33.39295 1.00000 -33.39295 1.00000
+ 155 -33.38917 1.00000 -33.38917 1.00000
+ 156 -33.36606 1.00000 -33.36606 1.00000
+ 157 -33.35605 1.00000 -33.35605 1.00000
+ 158 -33.35577 1.00000 -33.35577 1.00000
+ 159 -33.35226 1.00000 -33.35226 1.00000
+ 160 -33.34947 1.00000 -33.34947 1.00000
+ 161 -33.34554 1.00000 -33.34554 1.00000
+ 162 -33.32635 1.00000 -33.32635 1.00000
+ 163 -33.32560 1.00000 -33.32560 1.00000
+ 164 -33.31975 1.00000 -33.31975 1.00000
+ 165 -33.30301 1.00000 -33.30301 1.00000
+ 166 -33.29284 1.00000 -33.29284 1.00000
+ 167 -33.29119 1.00000 -33.29119 1.00000
+ 168 -33.28894 1.00000 -33.28894 1.00000
+ 169 -33.28779 1.00000 -33.28779 1.00000
+ 170 -33.27270 1.00000 -33.27270 1.00000
+ 171 -33.26283 1.00000 -33.26283 1.00000
+ 172 -33.25734 1.00000 -33.25734 1.00000
+ 173 -33.24185 1.00000 -33.24185 1.00000
+ 174 -33.24101 1.00000 -33.24101 1.00000
+ 175 -33.23797 1.00000 -33.23797 1.00000
+ 176 -33.22864 1.00000 -33.22864 1.00000
+ 177 -33.19644 1.00000 -33.19644 1.00000
+ 178 -33.18733 1.00000 -33.18733 1.00000
+ 179 -33.17776 1.00000 -33.17776 1.00000
+ 180 -33.13615 1.00000 -33.13615 1.00000
+ 181 -33.11231 1.00000 -33.11231 1.00000
+ 182 -33.06262 1.00000 -33.06262 1.00000
+ 183 -33.05285 1.00000 -33.05285 1.00000
+ 184 -33.03571 1.00000 -33.03571 1.00000
+ 185 -33.02949 1.00000 -33.02949 1.00000
+ 186 -33.02256 1.00000 -33.02256 1.00000
+ 187 -33.01254 1.00000 -33.01254 1.00000
+ 188 -33.00101 1.00000 -33.00101 1.00000
+ 189 -32.98272 1.00000 -32.98272 1.00000
+ 190 -32.94528 1.00000 -32.94528 1.00000
+ 191 -32.93805 1.00000 -32.93805 1.00000
+ 192 -14.46840 1.00000 -14.46840 1.00000
+ 193 -14.00661 1.00000 -14.00661 1.00000
+ 194 -13.96502 1.00000 -13.96502 1.00000
+ 195 -13.96034 1.00000 -13.96034 1.00000
+ 196 -13.93046 1.00000 -13.93046 1.00000
+ 197 -13.92854 1.00000 -13.92854 1.00000
+ 198 -13.89070 1.00000 -13.89070 1.00000
+ 199 -13.81682 1.00000 -13.81682 1.00000
+ 200 -13.77966 1.00000 -13.77966 1.00000
+ 201 -13.76330 1.00000 -13.76330 1.00000
+ 202 -13.73710 1.00000 -13.73710 1.00000
+ 203 -13.68950 1.00000 -13.68950 1.00000
+ 204 -13.63845 1.00000 -13.63845 1.00000
+ 205 -13.59931 1.00000 -13.59931 1.00000
+ 206 -13.58663 1.00000 -13.58663 1.00000
+ 207 -13.54146 1.00000 -13.54146 1.00000
+ 208 -13.52537 1.00000 -13.52537 1.00000
+ 209 -13.48761 1.00000 -13.48761 1.00000
+ 210 -13.47030 1.00000 -13.47030 1.00000
+ 211 -13.44475 1.00000 -13.44475 1.00000
+ 212 -13.43626 1.00000 -13.43626 1.00000
+ 213 -13.43314 1.00000 -13.43314 1.00000
+ 214 -13.42289 1.00000 -13.42289 1.00000
+ 215 -13.41368 1.00000 -13.41368 1.00000
+ 216 -13.40283 1.00000 -13.40283 1.00000
+ 217 -13.38160 1.00000 -13.38160 1.00000
+ 218 -13.37414 1.00000 -13.37414 1.00000
+ 219 -13.36951 1.00000 -13.36951 1.00000
+ 220 -13.35801 1.00000 -13.35801 1.00000
+ 221 -13.34176 1.00000 -13.34176 1.00000
+ 222 -13.32537 1.00000 -13.32537 1.00000
+ 223 -13.30622 1.00000 -13.30622 1.00000
+ 224 -13.29885 1.00000 -13.29885 1.00000
+ 225 -13.28851 1.00000 -13.28851 1.00000
+ 226 -13.27521 1.00000 -13.27521 1.00000
+ 227 -13.22288 1.00000 -13.22288 1.00000
+ 228 -13.21108 1.00000 -13.21108 1.00000
+ 229 -13.20480 1.00000 -13.20480 1.00000
+ 230 -13.19826 1.00000 -13.19826 1.00000
+ 231 -13.16514 1.00000 -13.16514 1.00000
+ 232 -13.11229 1.00000 -13.11229 1.00000
+ 233 -13.10552 1.00000 -13.10552 1.00000
+ 234 -13.09932 1.00000 -13.09932 1.00000
+ 235 -13.06240 1.00000 -13.06240 1.00000
+ 236 -12.58901 1.00000 -12.58901 1.00000
+ 237 -12.28344 1.00000 -12.28344 1.00000
+ 238 -12.18232 1.00000 -12.18232 1.00000
+ 239 -12.15185 1.00000 -12.15185 1.00000
+ 240 -11.07482 1.00000 -11.07482 1.00000
+ 241 0.37423 1.00000 0.37423 1.00000
+ 242 0.38017 1.00000 0.38017 1.00000
+ 243 0.38059 1.00000 0.38059 1.00000
+ 244 0.39426 1.00000 0.39426 1.00000
+ 245 0.84118 1.00000 0.84118 1.00000
+ 246 0.86342 1.00000 0.86342 1.00000
+ 247 0.94179 1.00000 0.94179 1.00000
+ 248 1.18899 1.00000 1.18899 1.00000
+ 249 1.27188 1.00000 1.27188 1.00000
+ 250 1.27717 1.00000 1.27717 1.00000
+ 251 1.30483 1.00000 1.30483 1.00000
+ 252 1.36289 1.00000 1.36289 1.00000
+ 253 1.38329 1.00000 1.38329 1.00000
+ 254 1.42449 1.00000 1.42449 1.00000
+ 255 1.43220 1.00000 1.43220 1.00000
+ 256 1.44808 1.00000 1.44808 1.00000
+ 257 1.47214 1.00000 1.47214 1.00000
+ 258 1.49532 1.00000 1.49532 1.00000
+ 259 1.50829 1.00000 1.50829 1.00000
+ 260 1.51213 1.00000 1.51213 1.00000
+ 261 1.52701 1.00000 1.52701 1.00000
+ 262 1.56600 1.00000 1.56600 1.00000
+ 263 1.57633 1.00000 1.57633 1.00000
+ 264 1.62270 1.00000 1.62270 1.00000
+ 265 1.65085 1.00000 1.65085 1.00000
+ 266 1.67648 1.00000 1.67648 1.00000
+ 267 1.67818 1.00000 1.67818 1.00000
+ 268 1.74039 1.00000 1.74039 1.00000
+ 269 1.75045 1.00000 1.75045 1.00000
+ 270 1.82828 1.00000 1.82828 1.00000
+ 271 1.83796 1.00000 1.83796 1.00000
+ 272 1.85906 1.00000 1.85906 1.00000
+ 273 1.87715 1.00000 1.87715 1.00000
+ 274 1.98084 1.00000 1.98084 1.00000
+ 275 2.05747 1.00000 2.05747 1.00000
+ 276 2.07156 1.00000 2.07156 1.00000
+ 277 2.09331 1.00000 2.09331 1.00000
+ 278 2.16601 1.00000 2.16601 1.00000
+ 279 2.18788 1.00000 2.18788 1.00000
+ 280 2.25569 1.00000 2.25569 1.00000
+ 281 2.35343 1.00000 2.35343 1.00000
+ 282 2.39414 1.00000 2.39414 1.00000
+ 283 2.42239 1.00000 2.42239 1.00000
+ 284 2.44061 1.00000 2.44061 1.00000
+ 285 2.47366 1.00000 2.47366 1.00000
+ 286 2.50783 1.00000 2.50783 1.00000
+ 287 2.56273 1.00000 2.56273 1.00000
+ 288 2.57212 1.00000 2.57212 1.00000
+ 289 2.62959 1.00000 2.62959 1.00000
+ 290 2.64170 1.00000 2.64170 1.00000
+ 291 2.66547 1.00000 2.66547 1.00000
+ 292 2.66827 1.00000 2.66827 1.00000
+ 293 2.71430 1.00000 2.71430 1.00000
+ 294 2.80560 1.00000 2.80560 1.00000
+ 295 2.82074 1.00000 2.82074 1.00000
+ 296 2.89816 1.00000 2.89816 1.00000
+ 297 2.91698 1.00000 2.91698 1.00000
+ 298 3.01129 1.00000 3.01129 1.00000
+ 299 3.09612 1.00000 3.09612 1.00000
+ 300 3.11259 1.00000 3.11259 1.00000
+ 301 3.18472 1.00000 3.18472 1.00000
+ 302 3.25110 1.00000 3.25110 1.00000
+ 303 3.25692 1.00000 3.25692 1.00000
+ 304 3.34668 1.00000 3.34668 1.00000
+ 305 3.43211 1.00000 3.43211 1.00000
+ 306 3.48443 1.00000 3.48443 1.00000
+ 307 3.52661 1.00000 3.52661 1.00000
+ 308 3.55686 1.00000 3.55686 1.00000
+ 309 3.59878 1.00000 3.59878 1.00000
+ 310 3.65008 1.00000 3.65008 1.00000
+ 311 3.92636 1.00000 3.92636 1.00000
+ 312 3.96362 1.00000 3.96362 1.00000
+ 313 3.98373 1.00000 3.98373 1.00000
+ 314 4.00195 1.00000 4.00195 1.00000
+ 315 4.00515 1.00000 4.00515 1.00000
+ 316 4.03113 1.00000 4.03113 1.00000
+ 317 4.03996 1.00000 4.03996 1.00000
+ 318 4.05966 1.00000 4.05966 1.00000
+ 319 4.07869 1.00000 4.07869 1.00000
+ 320 4.10659 1.00000 4.10659 1.00000
+ 321 4.11646 1.00000 4.11646 1.00000
+ 322 4.13691 1.00000 4.13691 1.00000
+ 323 4.16373 1.00000 4.16373 1.00000
+ 324 4.19423 1.00000 4.19423 1.00000
+ 325 4.19865 1.00000 4.19865 1.00000
+ 326 4.21304 1.00000 4.21304 1.00000
+ 327 4.23310 1.00000 4.23310 1.00000
+ 328 4.24740 1.00000 4.24740 1.00000
+ 329 4.27812 1.00000 4.27812 1.00000
+ 330 4.28953 1.00000 4.28953 1.00000
+ 331 4.29151 1.00000 4.29151 1.00000
+ 332 4.31281 1.00000 4.31281 1.00000
+ 333 4.31876 1.00000 4.31876 1.00000
+ 334 4.32079 1.00000 4.32079 1.00000
+ 335 4.36380 1.00000 4.36380 1.00000
+ 336 4.37793 1.00000 4.37793 1.00000
+ 337 4.39626 1.00000 4.39626 1.00000
+ 338 4.40716 1.00000 4.40716 1.00000
+ 339 4.44400 1.00000 4.44400 1.00000
+ 340 4.46798 1.00000 4.46798 1.00000
+ 341 4.49216 1.00000 4.49216 1.00000
+ 342 4.50615 1.00000 4.50615 1.00000
+ 343 4.52404 1.00000 4.52404 1.00000
+ 344 4.52956 1.00000 4.52956 1.00000
+ 345 4.55358 1.00000 4.55358 1.00000
+ 346 4.55596 1.00000 4.55596 1.00000
+ 347 4.56469 1.00000 4.56469 1.00000
+ 348 4.58547 1.00000 4.58547 1.00000
+ 349 4.59181 1.00000 4.59181 1.00000
+ 350 4.62294 1.00000 4.62294 1.00000
+ 351 4.63076 1.00000 4.63076 1.00000
+ 352 4.65662 1.00000 4.65662 1.00000
+ 353 4.67084 1.00000 4.67084 1.00000
+ 354 4.69059 1.00000 4.69059 1.00000
+ 355 4.69568 1.00000 4.69568 1.00000
+ 356 4.73999 1.00000 4.73999 1.00000
+ 357 4.76299 1.00000 4.76299 1.00000
+ 358 4.78250 1.00000 4.78250 1.00000
+ 359 4.80528 1.00000 4.80528 1.00000
+ 360 4.81470 1.00000 4.81470 1.00000
+ 361 4.83696 1.00000 4.83696 1.00000
+ 362 4.85042 1.00000 4.85042 1.00000
+ 363 4.86176 1.00000 4.86176 1.00000
+ 364 4.86315 1.00000 4.86315 1.00000
+ 365 4.90620 1.00000 4.90620 1.00000
+ 366 4.96766 1.00000 4.96766 1.00000
+ 367 5.00085 1.00000 5.00085 1.00000
+ 368 5.02788 1.00000 5.02788 1.00000
+ 369 5.06016 1.00000 5.06016 1.00000
+ 370 5.06903 1.00000 5.06903 1.00000
+ 371 5.10427 1.00000 5.10427 1.00000
+ 372 5.14632 1.00000 5.14632 1.00000
+ 373 5.19567 1.00000 5.19567 1.00000
+ 374 5.24316 1.00000 5.24316 1.00000
+ 375 5.26794 1.00000 5.26794 1.00000
+ 376 5.28680 1.00000 5.28680 1.00000
+ 377 5.34466 1.00000 5.34466 1.00000
+ 378 5.43188 1.00000 5.43188 1.00000
+ 379 5.46799 1.00000 5.46799 1.00000
+ 380 5.59881 1.00000 5.59881 1.00000
+ 381 5.62059 1.00000 5.62059 1.00000
+ 382 5.66195 1.00000 5.66195 1.00000
+ 383 5.67095 1.00000 5.67095 1.00000
+ 384 5.75580 1.00000 5.75580 1.00000
+ 385 7.38297 0.99995 7.38297 0.99995
+ 386 7.60811 0.99957 7.60811 0.99957
+ 387 7.88831 0.99296 7.88831 0.99296
+ 388 8.87142 0.00752 8.87142 0.00752
+ 389 11.71809 0.00000 11.71809 0.00000
+ 390 11.91946 0.00000 11.91946 0.00000
+ 391 12.43840 0.00000 12.43840 0.00000
+ 392 12.51266 0.00000 12.51266 0.00000
+ 393 12.54321 0.00000 12.54321 0.00000
+ 394 12.56377 0.00000 12.56377 0.00000
+ 395 12.60931 0.00000 12.60931 0.00000
+ 396 12.61451 0.00000 12.61451 0.00000
+ 397 12.64874 0.00000 12.64874 0.00000
+ 398 12.76016 0.00000 12.76016 0.00000
+ 399 12.78306 0.00000 12.78306 0.00000
+ 400 12.96826 0.00000 12.96826 0.00000
+ 401 13.14725 0.00000 13.14725 0.00000
+ 402 13.22089 0.00000 13.22089 0.00000
+ 403 13.23779 0.00000 13.23779 0.00000
+ 404 13.38048 0.00000 13.38048 0.00000
+ 405 13.94981 0.00000 13.94981 0.00000
+ 406 14.05644 0.00000 14.05644 0.00000
+ 407 14.08481 0.00000 14.08481 0.00000
+ 408 14.12822 0.00000 14.12822 0.00000
+ 409 14.19449 0.00000 14.19449 0.00000
+ 410 14.22562 0.00000 14.22562 0.00000
+ 411 14.36184 0.00000 14.36184 0.00000
+ 412 14.45991 0.00000 14.45991 0.00000
+ 413 14.52170 0.00000 14.52170 0.00000
+ 414 14.56351 0.00000 14.56351 0.00000
+ 415 14.61410 0.00000 14.61410 0.00000
+ 416 14.62289 0.00000 14.62289 0.00000
+ 417 14.79546 0.00000 14.79546 0.00000
+ 418 14.88646 0.00000 14.88646 0.00000
+ 419 14.95730 0.00000 14.95730 0.00000
+ 420 15.03805 0.00000 15.03805 0.00000
+ 421 15.04572 0.00000 15.04572 0.00000
+ 422 15.08158 0.00000 15.08158 0.00000
+ 423 15.15747 0.00000 15.15747 0.00000
+ 424 15.19567 0.00000 15.19567 0.00000
+ 425 15.27207 0.00000 15.27207 0.00000
+ 426 15.31794 0.00000 15.31794 0.00000
+ 427 15.39942 0.00000 15.39942 0.00000
+ 428 15.43849 0.00000 15.43849 0.00000
+ 429 15.49364 0.00000 15.49364 0.00000
+ 430 15.54818 0.00000 15.54818 0.00000
+ 431 15.63509 0.00000 15.63509 0.00000
+ 432 15.69481 0.00000 15.69481 0.00000
+ 433 15.75015 0.00000 15.75015 0.00000
+ 434 15.77839 0.00000 15.77839 0.00000
+ 435 15.82731 0.00000 15.82731 0.00000
+ 436 15.90445 0.00000 15.90445 0.00000
+ 437 15.94175 0.00000 15.94175 0.00000
+ 438 15.97143 0.00000 15.97143 0.00000
+ 439 16.22034 0.00000 16.22034 0.00000
+ 440 16.35469 0.00000 16.35469 0.00000
+ 441 16.39254 0.00000 16.39254 0.00000
+ 442 16.42350 0.00000 16.42350 0.00000
+ 443 16.49629 0.00000 16.49629 0.00000
+ 444 16.51461 0.00000 16.51461 0.00000
+ 445 16.56594 0.00000 16.56594 0.00000
+ 446 16.68301 0.00000 16.68301 0.00000
+ 447 16.69233 0.00000 16.69233 0.00000
+ 448 16.71410 0.00000 16.71410 0.00000
+ 449 16.80777 0.00000 16.80777 0.00000
+ 450 16.80977 0.00000 16.80977 0.00000
+ 451 16.82428 0.00000 16.82428 0.00000
+ 452 16.83801 0.00000 16.83801 0.00000
+ 453 16.99078 0.00000 16.99078 0.00000
+ 454 17.03426 0.00000 17.03426 0.00000
+ 455 17.03945 0.00000 17.03945 0.00000
+ 456 17.08607 0.00000 17.08607 0.00000
+ 457 17.09908 0.00000 17.09908 0.00000
+ 458 17.14097 0.00000 17.14097 0.00000
+ 459 17.18344 0.00000 17.18344 0.00000
+ 460 17.24376 0.00000 17.24376 0.00000
+ 461 17.27104 0.00000 17.27104 0.00000
+ 462 17.27689 0.00000 17.27689 0.00000
+ 463 17.31427 0.00000 17.31427 0.00000
+ 464 17.34115 0.00000 17.34115 0.00000
+ 465 17.37547 0.00000 17.37547 0.00000
+ 466 17.43476 0.00000 17.43476 0.00000
+ 467 17.47669 0.00000 17.47669 0.00000
+ 468 17.52988 0.00000 17.52988 0.00000
+ 469 17.58152 0.00000 17.58152 0.00000
+
+Fermi level: 8.38316
+
+Gap: 0.983 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01711 0.01783 0.06817
+ 1 Mg -0.00241 0.00422 0.03514
+ 2 Mg 0.02642 -0.08219 0.01737
+ 3 Mg 0.00647 0.04912 -0.04348
+ 4 Mg 0.02740 0.03958 0.00050
+ 5 Mg -0.01752 -0.05384 0.02059
+ 6 Mg -0.01102 0.02347 -0.00444
+ 7 Mg -0.03757 -0.01079 0.00938
+ 8 Mg -0.00392 -0.01015 0.03342
+ 9 Mg -0.00738 0.01069 0.01703
+ 10 Mg -0.04328 0.03300 -0.01952
+ 11 Mg 0.01806 -0.05847 0.01273
+ 12 Mg -0.01091 -0.01650 -0.03346
+ 13 Mg 0.00127 0.01819 -0.00346
+ 14 Mg -0.02307 0.02992 0.02834
+ 15 Mg 0.03068 -0.05457 0.04285
+ 16 Mg -0.01366 -0.04996 0.01478
+ 17 Mg -0.04696 0.00076 -0.00349
+ 18 Mg 0.02540 -0.00179 -0.02454
+ 19 Mg 0.00014 0.00992 0.00522
+ 20 Mg 0.01648 0.01452 0.00915
+ 21 Mg -0.02410 -0.07698 -0.06957
+ 22 Mg 0.03347 0.13222 -0.06832
+ 23 Mg -0.03364 -0.01186 -0.00819
+ 24 Mg -0.01725 -0.01601 -0.02949
+ 25 Mg 0.04352 -0.04759 0.07102
+ 26 Mg 0.04501 0.01634 -0.01248
+ 27 Mg 0.03351 -0.04354 -0.00632
+ 28 Mg 0.03218 -0.04157 -0.00614
+ 29 Mg 0.02602 0.01229 0.01957
+ 30 Mg 0.02911 -0.00361 0.01558
+ 31 Mg -0.04201 0.03537 -0.03694
+ 32 Mg 0.04934 -0.00393 -0.00558
+ 33 Mg -0.00193 0.03972 -0.03877
+ 34 Mg -0.10756 0.10622 0.01259
+ 35 Mg -0.05130 0.03895 -0.01019
+ 36 Mg -0.00926 0.01473 0.00072
+ 37 Mg 0.06770 -0.00680 0.02632
+ 38 Mg 0.03819 0.02339 0.05538
+ 39 Mg -0.03885 0.00187 0.03171
+ 40 Mg -0.01601 0.03773 -0.05084
+ 41 Mg 0.01385 0.01218 -0.03851
+ 42 Mg 0.02090 -0.08202 0.01934
+ 43 Mg -0.03150 -0.01656 0.03815
+ 44 Mg -0.01252 -0.01794 0.06939
+ 45 Mg 0.01433 -0.00125 -0.03335
+ 46 Mg -0.00410 0.02458 0.00647
+ 47 Mg 0.00481 0.01877 0.01129
+ 48 O 0.03610 0.03190 0.07297
+ 49 O -0.03751 0.04454 -0.02847
+ 50 O 0.00373 -0.04978 -0.00399
+ 51 O 0.01715 0.00594 0.00309
+ 52 O 0.00560 -0.01101 0.01383
+ 53 O 0.01182 0.01374 0.03894
+ 54 O 0.02317 -0.01030 0.00774
+ 55 O -0.00802 -0.02494 -0.02289
+ 56 O 0.00517 -0.01524 -0.00608
+ 57 O -0.03969 -0.04327 -0.02080
+ 58 O 0.13826 0.07610 -0.10331
+ 59 O -0.00645 -0.00492 -0.06008
+ 60 O -0.03238 0.12169 -0.02056
+ 61 O 0.01933 0.01661 0.04467
+ 62 O -0.03267 -0.01657 0.01621
+ 63 O 0.01901 0.01481 0.03718
+ 64 O -0.01623 0.06599 -0.01658
+ 65 O 0.06884 0.02193 -0.01096
+ 66 O 0.02894 0.05264 -0.00990
+ 67 O -0.00208 -0.01797 -0.00391
+ 68 O -0.04529 0.08911 -0.06131
+ 69 O -0.16834 0.02335 0.07131
+ 70 O -0.02705 0.02650 -0.04232
+ 71 O -0.00409 -0.06802 -0.00772
+ 72 O 0.04613 0.00544 0.03308
+ 73 O 0.01915 0.01833 0.04617
+ 74 O 0.01443 -0.04059 0.01692
+ 75 O 0.00168 -0.06718 0.05623
+ 76 O -0.00230 -0.01406 0.02384
+ 77 O -0.05523 0.00139 0.05628
+ 78 O 0.00045 -0.05063 -0.00659
+ 79 O 0.01735 -0.03410 -0.05198
+ 80 O -0.04673 0.00935 -0.03120
+ 81 O -0.04735 -0.04222 0.01956
+ 82 O -0.04138 -0.01235 -0.04078
+ 83 O 0.01757 -0.06844 -0.01567
+ 84 O 0.00978 -0.00822 0.01260
+ 85 O 0.03317 -0.00571 -0.01583
+ 86 O 0.04028 0.00342 -0.00371
+ 87 O -0.01617 0.04742 -0.04141
+ 88 O 0.05555 -0.06256 0.02590
+ 89 O -0.01164 0.01541 -0.05167
+ 90 O -0.03511 0.03991 0.02792
+ 91 O -0.00471 0.00126 0.01366
+ 92 O 0.05088 -0.02546 -0.03677
+ 93 O -0.02435 -0.00959 0.03074
+ 94 O 0.00346 -0.00504 0.05500
+ 95 O 0.01572 0.02998 0.04022
+ 96 O -0.05587 0.09282 -0.08141
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMgO MgOOMg
+ MgO Mg MggO Mg
+ O MgOO O OMOO
+ OMgMg O MOMgMg Mg O
+ O Mg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301131 0.183997 7.863818 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.623485 -2.114354 7.116486 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.154273 5.301469 7.791066 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424649 2.923490 7.068504 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.904969 0.080851 7.883544 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.701419 0.567142 6.420174 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.593275 -2.260848 7.123135 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.042535 -1.841571 5.699240 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.671037 -1.263954 4.291161 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.031327 5.188317 7.826676 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.650124 5.667833 6.367953 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.809853 2.827431 7.265326 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.714358 3.210173 5.715265 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.831926 3.832129 4.282030 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.473674 0.514087 6.465758 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.945868 0.776195 5.072329 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.676739 1.438244 3.595456 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.125408 -1.746271 5.700558 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625053 -1.392066 4.225620 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005834 -0.796987 2.865974 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570179 5.616967 6.424981 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.069070 6.084494 4.857427 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.736088 6.672563 3.531677 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.255032 3.325039 5.735090 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.691405 3.614727 4.387994 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.930454 4.424021 2.786685 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.990418 1.049050 5.010617 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.438763 1.433900 3.582378 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.867154 1.866345 2.189798 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.161340 -0.799164 2.819039 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.627920 -0.369721 1.365825 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.003834 0.042608 -0.003498 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.071499 6.106055 4.970145 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.578129 6.551622 3.481016 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.016599 7.139997 2.011171 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.239723 4.217010 2.836071 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.730358 4.713402 1.406701 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.808386 5.136987 0.041440 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.032775 1.930825 2.159446 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.460083 2.363821 0.715366 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.720575 -0.394350 1.426036 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.176256 0.006600 -0.019055 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.103180 7.033695 2.128098 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.608910 7.433125 0.638755 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.865645 4.689515 1.496985 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.349886 5.083489 -0.009342 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.622372 2.319257 0.766992 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.708749 7.485091 0.696095 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.036492 4.274885 4.362688 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.308708 -0.164382 4.655804 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.228364 7.756477 3.895180 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.372795 4.884238 4.605656 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.122162 2.627717 3.938477 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.959947 -0.307614 4.717104 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.854026 0.361878 3.224685 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.915294 7.762695 3.843725 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.796838 8.254048 2.471296 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.313187 8.625112 1.023273 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.148958 5.227548 4.575100 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.827433 5.418359 3.186903 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.138042 2.027344 3.989171 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.747968 3.066684 2.521767 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.198102 3.500652 1.095590 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.879417 0.169576 3.148381 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.882803 0.719833 1.739138 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.902949 1.156798 0.383797 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.837489 8.270317 2.362732 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.872069 8.701248 1.011272 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.726424 6.436936 8.210203 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.951319 5.754203 2.862127 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.767551 5.979726 1.752119 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.024101 6.248961 0.494191 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.569302 3.024537 2.494516 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.010869 3.501478 1.099777 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.645183 1.251459 8.289901 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.354286 0.811297 1.745980 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.724708 1.236443 0.362380 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.301284 -1.027536 7.511886 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.432291 6.461966 8.126483 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.239934 6.869756 6.756237 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.729984 7.189329 5.322625 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.485129 5.845347 1.667614 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.925766 6.336691 0.201680 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.541666 4.087467 7.560357 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.550363 1.331039 8.175551 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.149682 1.750715 6.815983 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.615585 2.038043 5.458172 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.839696 -1.032347 7.499221 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.522213 -0.519077 6.093272 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.863551 6.751939 6.753618 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.638598 7.346196 5.384231 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.691041 4.027831 7.405500 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.430389 4.508581 6.034627 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.107905 1.616295 6.841635 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.574563 2.157616 5.333850 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.774454 -0.753398 6.098874 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.086478 4.354944 6.418485 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:21:03 100.691048 -3.46 +0.0000
+iter: 2 18:21:08 100.690649 -4.45 -3.59 +0.0000
+iter: 3 18:21:13 100.690465c -5.46 -3.59 -0.0000
+iter: 4 18:21:18 100.691617c -5.17 -3.55 -0.0000
+iter: 5 18:21:23 100.691543c -6.44 -4.06c -0.0000
+iter: 6 18:21:28 100.691285c -6.16 -4.08c +0.0000
+iter: 7 18:21:33 100.691453c -6.58 -4.36c +0.0000
+iter: 8 18:21:39 100.691473c -7.33 -4.47c +0.0000
+iter: 9 18:21:44 100.691408c -7.26 -4.76c +0.0000
+iter: 10 18:21:49 100.691384c -7.83c -5.06c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-9.884131, -5.335061, 3.784817) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1193.796225
+Potential: +1838.522755
+External: +0.000000
+XC: -553.174376
+Entropy (-ST): -0.016777
+Local: +9.147618
+SIC: +0.000000
+--------------------------
+Free energy: +100.682996
+Extrapolated: +100.691384
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.04588 1.00000 -67.04588 1.00000
+ 1 -67.03916 1.00000 -67.03916 1.00000
+ 2 -67.03790 1.00000 -67.03790 1.00000
+ 3 -67.03330 1.00000 -67.03330 1.00000
+ 4 -67.02902 1.00000 -67.02902 1.00000
+ 5 -66.98739 1.00000 -66.98739 1.00000
+ 6 -66.98602 1.00000 -66.98602 1.00000
+ 7 -66.98403 1.00000 -66.98403 1.00000
+ 8 -66.98357 1.00000 -66.98357 1.00000
+ 9 -66.97599 1.00000 -66.97599 1.00000
+ 10 -66.96838 1.00000 -66.96838 1.00000
+ 11 -66.95041 1.00000 -66.95041 1.00000
+ 12 -66.94782 1.00000 -66.94782 1.00000
+ 13 -66.91684 1.00000 -66.91684 1.00000
+ 14 -66.91544 1.00000 -66.91544 1.00000
+ 15 -66.89005 1.00000 -66.89005 1.00000
+ 16 -66.88559 1.00000 -66.88559 1.00000
+ 17 -66.88386 1.00000 -66.88386 1.00000
+ 18 -66.87232 1.00000 -66.87232 1.00000
+ 19 -66.86476 1.00000 -66.86476 1.00000
+ 20 -66.84773 1.00000 -66.84773 1.00000
+ 21 -66.84704 1.00000 -66.84704 1.00000
+ 22 -66.84053 1.00000 -66.84053 1.00000
+ 23 -66.82458 1.00000 -66.82458 1.00000
+ 24 -66.82259 1.00000 -66.82259 1.00000
+ 25 -66.82198 1.00000 -66.82198 1.00000
+ 26 -66.77731 1.00000 -66.77731 1.00000
+ 27 -66.77158 1.00000 -66.77158 1.00000
+ 28 -66.74859 1.00000 -66.74859 1.00000
+ 29 -66.74522 1.00000 -66.74522 1.00000
+ 30 -66.71911 1.00000 -66.71911 1.00000
+ 31 -66.71609 1.00000 -66.71609 1.00000
+ 32 -66.71375 1.00000 -66.71375 1.00000
+ 33 -66.70654 1.00000 -66.70654 1.00000
+ 34 -66.68886 1.00000 -66.68886 1.00000
+ 35 -66.68329 1.00000 -66.68329 1.00000
+ 36 -66.60604 1.00000 -66.60604 1.00000
+ 37 -66.60536 1.00000 -66.60536 1.00000
+ 38 -66.60141 1.00000 -66.60141 1.00000
+ 39 -66.59840 1.00000 -66.59840 1.00000
+ 40 -66.54035 1.00000 -66.54035 1.00000
+ 41 -66.51365 1.00000 -66.51365 1.00000
+ 42 -66.50539 1.00000 -66.50539 1.00000
+ 43 -66.49641 1.00000 -66.49641 1.00000
+ 44 -66.36897 1.00000 -66.36897 1.00000
+ 45 -66.29243 1.00000 -66.29243 1.00000
+ 46 -66.28533 1.00000 -66.28533 1.00000
+ 47 -66.25246 1.00000 -66.25246 1.00000
+ 48 -33.80533 1.00000 -33.80533 1.00000
+ 49 -33.79832 1.00000 -33.79832 1.00000
+ 50 -33.79707 1.00000 -33.79707 1.00000
+ 51 -33.79645 1.00000 -33.79645 1.00000
+ 52 -33.79149 1.00000 -33.79149 1.00000
+ 53 -33.78586 1.00000 -33.78586 1.00000
+ 54 -33.77855 1.00000 -33.77855 1.00000
+ 55 -33.77783 1.00000 -33.77783 1.00000
+ 56 -33.76975 1.00000 -33.76975 1.00000
+ 57 -33.76837 1.00000 -33.76837 1.00000
+ 58 -33.76643 1.00000 -33.76643 1.00000
+ 59 -33.75890 1.00000 -33.75890 1.00000
+ 60 -33.75618 1.00000 -33.75618 1.00000
+ 61 -33.74994 1.00000 -33.74994 1.00000
+ 62 -33.74777 1.00000 -33.74777 1.00000
+ 63 -33.74455 1.00000 -33.74455 1.00000
+ 64 -33.74187 1.00000 -33.74187 1.00000
+ 65 -33.73675 1.00000 -33.73675 1.00000
+ 66 -33.73661 1.00000 -33.73661 1.00000
+ 67 -33.73455 1.00000 -33.73455 1.00000
+ 68 -33.73225 1.00000 -33.73225 1.00000
+ 69 -33.72974 1.00000 -33.72974 1.00000
+ 70 -33.71818 1.00000 -33.71818 1.00000
+ 71 -33.71753 1.00000 -33.71753 1.00000
+ 72 -33.71728 1.00000 -33.71728 1.00000
+ 73 -33.71543 1.00000 -33.71543 1.00000
+ 74 -33.71421 1.00000 -33.71421 1.00000
+ 75 -33.71190 1.00000 -33.71190 1.00000
+ 76 -33.70780 1.00000 -33.70780 1.00000
+ 77 -33.70754 1.00000 -33.70754 1.00000
+ 78 -33.70018 1.00000 -33.70018 1.00000
+ 79 -33.69960 1.00000 -33.69960 1.00000
+ 80 -33.69361 1.00000 -33.69361 1.00000
+ 81 -33.69229 1.00000 -33.69229 1.00000
+ 82 -33.68919 1.00000 -33.68919 1.00000
+ 83 -33.68490 1.00000 -33.68490 1.00000
+ 84 -33.67888 1.00000 -33.67888 1.00000
+ 85 -33.67323 1.00000 -33.67323 1.00000
+ 86 -33.67192 1.00000 -33.67192 1.00000
+ 87 -33.65796 1.00000 -33.65796 1.00000
+ 88 -33.65694 1.00000 -33.65694 1.00000
+ 89 -33.65236 1.00000 -33.65236 1.00000
+ 90 -33.65023 1.00000 -33.65023 1.00000
+ 91 -33.64393 1.00000 -33.64393 1.00000
+ 92 -33.63939 1.00000 -33.63939 1.00000
+ 93 -33.63659 1.00000 -33.63659 1.00000
+ 94 -33.63526 1.00000 -33.63526 1.00000
+ 95 -33.63484 1.00000 -33.63484 1.00000
+ 96 -33.62697 1.00000 -33.62697 1.00000
+ 97 -33.62582 1.00000 -33.62582 1.00000
+ 98 -33.61900 1.00000 -33.61900 1.00000
+ 99 -33.61536 1.00000 -33.61536 1.00000
+ 100 -33.61302 1.00000 -33.61302 1.00000
+ 101 -33.61090 1.00000 -33.61090 1.00000
+ 102 -33.60922 1.00000 -33.60922 1.00000
+ 103 -33.60738 1.00000 -33.60738 1.00000
+ 104 -33.60610 1.00000 -33.60610 1.00000
+ 105 -33.60416 1.00000 -33.60416 1.00000
+ 106 -33.60278 1.00000 -33.60278 1.00000
+ 107 -33.59636 1.00000 -33.59636 1.00000
+ 108 -33.59444 1.00000 -33.59444 1.00000
+ 109 -33.59321 1.00000 -33.59321 1.00000
+ 110 -33.58558 1.00000 -33.58558 1.00000
+ 111 -33.58394 1.00000 -33.58394 1.00000
+ 112 -33.58049 1.00000 -33.58049 1.00000
+ 113 -33.57883 1.00000 -33.57883 1.00000
+ 114 -33.57512 1.00000 -33.57512 1.00000
+ 115 -33.57445 1.00000 -33.57445 1.00000
+ 116 -33.57286 1.00000 -33.57286 1.00000
+ 117 -33.56989 1.00000 -33.56989 1.00000
+ 118 -33.56884 1.00000 -33.56884 1.00000
+ 119 -33.56782 1.00000 -33.56782 1.00000
+ 120 -33.56101 1.00000 -33.56101 1.00000
+ 121 -33.55031 1.00000 -33.55031 1.00000
+ 122 -33.54913 1.00000 -33.54913 1.00000
+ 123 -33.54759 1.00000 -33.54759 1.00000
+ 124 -33.53909 1.00000 -33.53909 1.00000
+ 125 -33.53715 1.00000 -33.53715 1.00000
+ 126 -33.53136 1.00000 -33.53136 1.00000
+ 127 -33.52581 1.00000 -33.52581 1.00000
+ 128 -33.51090 1.00000 -33.51090 1.00000
+ 129 -33.50797 1.00000 -33.50797 1.00000
+ 130 -33.50174 1.00000 -33.50174 1.00000
+ 131 -33.49752 1.00000 -33.49752 1.00000
+ 132 -33.49223 1.00000 -33.49223 1.00000
+ 133 -33.48857 1.00000 -33.48857 1.00000
+ 134 -33.48688 1.00000 -33.48688 1.00000
+ 135 -33.47306 1.00000 -33.47306 1.00000
+ 136 -33.47200 1.00000 -33.47200 1.00000
+ 137 -33.47076 1.00000 -33.47076 1.00000
+ 138 -33.46728 1.00000 -33.46728 1.00000
+ 139 -33.46639 1.00000 -33.46639 1.00000
+ 140 -33.46512 1.00000 -33.46512 1.00000
+ 141 -33.46194 1.00000 -33.46194 1.00000
+ 142 -33.46046 1.00000 -33.46046 1.00000
+ 143 -33.45430 1.00000 -33.45430 1.00000
+ 144 -33.45205 1.00000 -33.45205 1.00000
+ 145 -33.45115 1.00000 -33.45115 1.00000
+ 146 -33.44825 1.00000 -33.44825 1.00000
+ 147 -33.44433 1.00000 -33.44433 1.00000
+ 148 -33.43267 1.00000 -33.43267 1.00000
+ 149 -33.42963 1.00000 -33.42963 1.00000
+ 150 -33.42249 1.00000 -33.42249 1.00000
+ 151 -33.41933 1.00000 -33.41933 1.00000
+ 152 -33.41426 1.00000 -33.41426 1.00000
+ 153 -33.39399 1.00000 -33.39399 1.00000
+ 154 -33.39108 1.00000 -33.39108 1.00000
+ 155 -33.38744 1.00000 -33.38744 1.00000
+ 156 -33.36770 1.00000 -33.36770 1.00000
+ 157 -33.36733 1.00000 -33.36733 1.00000
+ 158 -33.36205 1.00000 -33.36205 1.00000
+ 159 -33.35117 1.00000 -33.35117 1.00000
+ 160 -33.34978 1.00000 -33.34978 1.00000
+ 161 -33.34771 1.00000 -33.34771 1.00000
+ 162 -33.33376 1.00000 -33.33376 1.00000
+ 163 -33.33251 1.00000 -33.33251 1.00000
+ 164 -33.31796 1.00000 -33.31796 1.00000
+ 165 -33.30495 1.00000 -33.30495 1.00000
+ 166 -33.30379 1.00000 -33.30379 1.00000
+ 167 -33.30282 1.00000 -33.30282 1.00000
+ 168 -33.29255 1.00000 -33.29255 1.00000
+ 169 -33.28868 1.00000 -33.28868 1.00000
+ 170 -33.27875 1.00000 -33.27875 1.00000
+ 171 -33.26979 1.00000 -33.26979 1.00000
+ 172 -33.26383 1.00000 -33.26383 1.00000
+ 173 -33.25366 1.00000 -33.25366 1.00000
+ 174 -33.25026 1.00000 -33.25026 1.00000
+ 175 -33.24885 1.00000 -33.24885 1.00000
+ 176 -33.23196 1.00000 -33.23196 1.00000
+ 177 -33.20240 1.00000 -33.20240 1.00000
+ 178 -33.19424 1.00000 -33.19424 1.00000
+ 179 -33.18937 1.00000 -33.18937 1.00000
+ 180 -33.13449 1.00000 -33.13449 1.00000
+ 181 -33.10963 1.00000 -33.10963 1.00000
+ 182 -33.06136 1.00000 -33.06136 1.00000
+ 183 -33.06066 1.00000 -33.06066 1.00000
+ 184 -33.04322 1.00000 -33.04322 1.00000
+ 185 -33.03638 1.00000 -33.03638 1.00000
+ 186 -33.02978 1.00000 -33.02978 1.00000
+ 187 -33.01048 1.00000 -33.01048 1.00000
+ 188 -32.99726 1.00000 -32.99726 1.00000
+ 189 -32.98883 1.00000 -32.98883 1.00000
+ 190 -32.95228 1.00000 -32.95228 1.00000
+ 191 -32.93598 1.00000 -32.93598 1.00000
+ 192 -14.46542 1.00000 -14.46542 1.00000
+ 193 -14.00071 1.00000 -14.00071 1.00000
+ 194 -13.95959 1.00000 -13.95959 1.00000
+ 195 -13.95856 1.00000 -13.95856 1.00000
+ 196 -13.92652 1.00000 -13.92652 1.00000
+ 197 -13.92353 1.00000 -13.92353 1.00000
+ 198 -13.89085 1.00000 -13.89085 1.00000
+ 199 -13.81337 1.00000 -13.81337 1.00000
+ 200 -13.78023 1.00000 -13.78023 1.00000
+ 201 -13.75950 1.00000 -13.75950 1.00000
+ 202 -13.73200 1.00000 -13.73200 1.00000
+ 203 -13.68542 1.00000 -13.68542 1.00000
+ 204 -13.63581 1.00000 -13.63581 1.00000
+ 205 -13.59621 1.00000 -13.59621 1.00000
+ 206 -13.58348 1.00000 -13.58348 1.00000
+ 207 -13.53666 1.00000 -13.53666 1.00000
+ 208 -13.52345 1.00000 -13.52345 1.00000
+ 209 -13.48821 1.00000 -13.48821 1.00000
+ 210 -13.46688 1.00000 -13.46688 1.00000
+ 211 -13.44349 1.00000 -13.44349 1.00000
+ 212 -13.43084 1.00000 -13.43084 1.00000
+ 213 -13.42804 1.00000 -13.42804 1.00000
+ 214 -13.41841 1.00000 -13.41841 1.00000
+ 215 -13.41131 1.00000 -13.41131 1.00000
+ 216 -13.40014 1.00000 -13.40014 1.00000
+ 217 -13.37983 1.00000 -13.37983 1.00000
+ 218 -13.37138 1.00000 -13.37138 1.00000
+ 219 -13.35929 1.00000 -13.35929 1.00000
+ 220 -13.35238 1.00000 -13.35238 1.00000
+ 221 -13.33837 1.00000 -13.33837 1.00000
+ 222 -13.32222 1.00000 -13.32222 1.00000
+ 223 -13.30325 1.00000 -13.30325 1.00000
+ 224 -13.30319 1.00000 -13.30319 1.00000
+ 225 -13.28361 1.00000 -13.28361 1.00000
+ 226 -13.26983 1.00000 -13.26983 1.00000
+ 227 -13.22167 1.00000 -13.22167 1.00000
+ 228 -13.21420 1.00000 -13.21420 1.00000
+ 229 -13.20671 1.00000 -13.20671 1.00000
+ 230 -13.20244 1.00000 -13.20244 1.00000
+ 231 -13.17489 1.00000 -13.17489 1.00000
+ 232 -13.11235 1.00000 -13.11235 1.00000
+ 233 -13.11065 1.00000 -13.11065 1.00000
+ 234 -13.10387 1.00000 -13.10387 1.00000
+ 235 -13.06807 1.00000 -13.06807 1.00000
+ 236 -12.60642 1.00000 -12.60642 1.00000
+ 237 -12.29935 1.00000 -12.29935 1.00000
+ 238 -12.20250 1.00000 -12.20250 1.00000
+ 239 -12.17720 1.00000 -12.17720 1.00000
+ 240 -11.09173 1.00000 -11.09173 1.00000
+ 241 0.37674 1.00000 0.37674 1.00000
+ 242 0.38264 1.00000 0.38264 1.00000
+ 243 0.38303 1.00000 0.38303 1.00000
+ 244 0.39794 1.00000 0.39794 1.00000
+ 245 0.84299 1.00000 0.84299 1.00000
+ 246 0.86609 1.00000 0.86609 1.00000
+ 247 0.94719 1.00000 0.94719 1.00000
+ 248 1.19376 1.00000 1.19376 1.00000
+ 249 1.27529 1.00000 1.27529 1.00000
+ 250 1.28062 1.00000 1.28062 1.00000
+ 251 1.30660 1.00000 1.30660 1.00000
+ 252 1.36338 1.00000 1.36338 1.00000
+ 253 1.38834 1.00000 1.38834 1.00000
+ 254 1.42768 1.00000 1.42768 1.00000
+ 255 1.43504 1.00000 1.43504 1.00000
+ 256 1.44696 1.00000 1.44696 1.00000
+ 257 1.47553 1.00000 1.47553 1.00000
+ 258 1.49592 1.00000 1.49592 1.00000
+ 259 1.51063 1.00000 1.51063 1.00000
+ 260 1.51412 1.00000 1.51412 1.00000
+ 261 1.52966 1.00000 1.52966 1.00000
+ 262 1.57046 1.00000 1.57046 1.00000
+ 263 1.57978 1.00000 1.57978 1.00000
+ 264 1.62233 1.00000 1.62233 1.00000
+ 265 1.65286 1.00000 1.65286 1.00000
+ 266 1.67643 1.00000 1.67643 1.00000
+ 267 1.68007 1.00000 1.68007 1.00000
+ 268 1.73887 1.00000 1.73887 1.00000
+ 269 1.74716 1.00000 1.74716 1.00000
+ 270 1.82796 1.00000 1.82796 1.00000
+ 271 1.83939 1.00000 1.83939 1.00000
+ 272 1.86320 1.00000 1.86320 1.00000
+ 273 1.87353 1.00000 1.87353 1.00000
+ 274 1.98157 1.00000 1.98157 1.00000
+ 275 2.05453 1.00000 2.05453 1.00000
+ 276 2.06915 1.00000 2.06915 1.00000
+ 277 2.09460 1.00000 2.09460 1.00000
+ 278 2.16694 1.00000 2.16694 1.00000
+ 279 2.18815 1.00000 2.18815 1.00000
+ 280 2.25570 1.00000 2.25570 1.00000
+ 281 2.35710 1.00000 2.35710 1.00000
+ 282 2.39614 1.00000 2.39614 1.00000
+ 283 2.41997 1.00000 2.41997 1.00000
+ 284 2.44452 1.00000 2.44452 1.00000
+ 285 2.47290 1.00000 2.47290 1.00000
+ 286 2.50551 1.00000 2.50551 1.00000
+ 287 2.56024 1.00000 2.56024 1.00000
+ 288 2.57197 1.00000 2.57197 1.00000
+ 289 2.62688 1.00000 2.62688 1.00000
+ 290 2.64264 1.00000 2.64264 1.00000
+ 291 2.66508 1.00000 2.66508 1.00000
+ 292 2.66789 1.00000 2.66789 1.00000
+ 293 2.71419 1.00000 2.71419 1.00000
+ 294 2.80535 1.00000 2.80535 1.00000
+ 295 2.82123 1.00000 2.82123 1.00000
+ 296 2.89948 1.00000 2.89948 1.00000
+ 297 2.91717 1.00000 2.91717 1.00000
+ 298 3.00816 1.00000 3.00816 1.00000
+ 299 3.09559 1.00000 3.09559 1.00000
+ 300 3.11108 1.00000 3.11108 1.00000
+ 301 3.18116 1.00000 3.18116 1.00000
+ 302 3.25518 1.00000 3.25518 1.00000
+ 303 3.25878 1.00000 3.25878 1.00000
+ 304 3.34745 1.00000 3.34745 1.00000
+ 305 3.43150 1.00000 3.43150 1.00000
+ 306 3.48321 1.00000 3.48321 1.00000
+ 307 3.52848 1.00000 3.52848 1.00000
+ 308 3.55908 1.00000 3.55908 1.00000
+ 309 3.59596 1.00000 3.59596 1.00000
+ 310 3.64554 1.00000 3.64554 1.00000
+ 311 3.92631 1.00000 3.92631 1.00000
+ 312 3.96441 1.00000 3.96441 1.00000
+ 313 3.98152 1.00000 3.98152 1.00000
+ 314 4.00178 1.00000 4.00178 1.00000
+ 315 4.00314 1.00000 4.00314 1.00000
+ 316 4.03501 1.00000 4.03501 1.00000
+ 317 4.04112 1.00000 4.04112 1.00000
+ 318 4.06002 1.00000 4.06002 1.00000
+ 319 4.07589 1.00000 4.07589 1.00000
+ 320 4.10409 1.00000 4.10409 1.00000
+ 321 4.11866 1.00000 4.11866 1.00000
+ 322 4.13838 1.00000 4.13838 1.00000
+ 323 4.16760 1.00000 4.16760 1.00000
+ 324 4.19592 1.00000 4.19592 1.00000
+ 325 4.20330 1.00000 4.20330 1.00000
+ 326 4.21529 1.00000 4.21529 1.00000
+ 327 4.23540 1.00000 4.23540 1.00000
+ 328 4.25130 1.00000 4.25130 1.00000
+ 329 4.28119 1.00000 4.28119 1.00000
+ 330 4.29407 1.00000 4.29407 1.00000
+ 331 4.29474 1.00000 4.29474 1.00000
+ 332 4.31544 1.00000 4.31544 1.00000
+ 333 4.31976 1.00000 4.31976 1.00000
+ 334 4.32151 1.00000 4.32151 1.00000
+ 335 4.36667 1.00000 4.36667 1.00000
+ 336 4.37768 1.00000 4.37768 1.00000
+ 337 4.39790 1.00000 4.39790 1.00000
+ 338 4.41000 1.00000 4.41000 1.00000
+ 339 4.44465 1.00000 4.44465 1.00000
+ 340 4.46713 1.00000 4.46713 1.00000
+ 341 4.49414 1.00000 4.49414 1.00000
+ 342 4.50429 1.00000 4.50429 1.00000
+ 343 4.52408 1.00000 4.52408 1.00000
+ 344 4.53307 1.00000 4.53307 1.00000
+ 345 4.55032 1.00000 4.55032 1.00000
+ 346 4.55769 1.00000 4.55769 1.00000
+ 347 4.56466 1.00000 4.56466 1.00000
+ 348 4.58524 1.00000 4.58524 1.00000
+ 349 4.58886 1.00000 4.58886 1.00000
+ 350 4.62303 1.00000 4.62303 1.00000
+ 351 4.63023 1.00000 4.63023 1.00000
+ 352 4.65488 1.00000 4.65488 1.00000
+ 353 4.67042 1.00000 4.67042 1.00000
+ 354 4.69234 1.00000 4.69234 1.00000
+ 355 4.69851 1.00000 4.69851 1.00000
+ 356 4.74268 1.00000 4.74268 1.00000
+ 357 4.76404 1.00000 4.76404 1.00000
+ 358 4.78240 1.00000 4.78240 1.00000
+ 359 4.80733 1.00000 4.80733 1.00000
+ 360 4.81463 1.00000 4.81463 1.00000
+ 361 4.83653 1.00000 4.83653 1.00000
+ 362 4.85463 1.00000 4.85463 1.00000
+ 363 4.86362 1.00000 4.86362 1.00000
+ 364 4.86598 1.00000 4.86598 1.00000
+ 365 4.90296 1.00000 4.90296 1.00000
+ 366 4.96687 1.00000 4.96687 1.00000
+ 367 4.99857 1.00000 4.99857 1.00000
+ 368 5.02417 1.00000 5.02417 1.00000
+ 369 5.06552 1.00000 5.06552 1.00000
+ 370 5.06985 1.00000 5.06985 1.00000
+ 371 5.10388 1.00000 5.10388 1.00000
+ 372 5.14520 1.00000 5.14520 1.00000
+ 373 5.19251 1.00000 5.19251 1.00000
+ 374 5.24018 1.00000 5.24018 1.00000
+ 375 5.26774 1.00000 5.26774 1.00000
+ 376 5.27300 1.00000 5.27300 1.00000
+ 377 5.33657 1.00000 5.33657 1.00000
+ 378 5.42312 1.00000 5.42312 1.00000
+ 379 5.46246 1.00000 5.46246 1.00000
+ 380 5.59282 1.00000 5.59282 1.00000
+ 381 5.60653 1.00000 5.60653 1.00000
+ 382 5.65363 1.00000 5.65363 1.00000
+ 383 5.65957 1.00000 5.65957 1.00000
+ 384 5.74136 1.00000 5.74136 1.00000
+ 385 7.37820 0.99995 7.37820 0.99995
+ 386 7.58030 0.99965 7.58030 0.99965
+ 387 7.87181 0.99352 7.87181 0.99352
+ 388 8.87234 0.00688 8.87234 0.00688
+ 389 11.72085 0.00000 11.72085 0.00000
+ 390 11.91833 0.00000 11.91833 0.00000
+ 391 12.44036 0.00000 12.44036 0.00000
+ 392 12.51872 0.00000 12.51872 0.00000
+ 393 12.54427 0.00000 12.54427 0.00000
+ 394 12.56460 0.00000 12.56460 0.00000
+ 395 12.60975 0.00000 12.60975 0.00000
+ 396 12.61661 0.00000 12.61661 0.00000
+ 397 12.65564 0.00000 12.65564 0.00000
+ 398 12.76046 0.00000 12.76046 0.00000
+ 399 12.78759 0.00000 12.78759 0.00000
+ 400 12.96103 0.00000 12.96103 0.00000
+ 401 13.14148 0.00000 13.14148 0.00000
+ 402 13.22175 0.00000 13.22175 0.00000
+ 403 13.23706 0.00000 13.23706 0.00000
+ 404 13.37997 0.00000 13.37997 0.00000
+ 405 13.94998 0.00000 13.94998 0.00000
+ 406 14.05651 0.00000 14.05651 0.00000
+ 407 14.08791 0.00000 14.08791 0.00000
+ 408 14.12999 0.00000 14.12999 0.00000
+ 409 14.19260 0.00000 14.19260 0.00000
+ 410 14.22748 0.00000 14.22748 0.00000
+ 411 14.36436 0.00000 14.36436 0.00000
+ 412 14.46095 0.00000 14.46095 0.00000
+ 413 14.51909 0.00000 14.51909 0.00000
+ 414 14.56653 0.00000 14.56653 0.00000
+ 415 14.61918 0.00000 14.61918 0.00000
+ 416 14.62160 0.00000 14.62160 0.00000
+ 417 14.79066 0.00000 14.79066 0.00000
+ 418 14.88517 0.00000 14.88517 0.00000
+ 419 14.95429 0.00000 14.95429 0.00000
+ 420 15.04020 0.00000 15.04020 0.00000
+ 421 15.04305 0.00000 15.04305 0.00000
+ 422 15.08239 0.00000 15.08239 0.00000
+ 423 15.15807 0.00000 15.15807 0.00000
+ 424 15.19300 0.00000 15.19300 0.00000
+ 425 15.27666 0.00000 15.27666 0.00000
+ 426 15.32165 0.00000 15.32165 0.00000
+ 427 15.39231 0.00000 15.39231 0.00000
+ 428 15.43583 0.00000 15.43583 0.00000
+ 429 15.49331 0.00000 15.49331 0.00000
+ 430 15.54954 0.00000 15.54954 0.00000
+ 431 15.63794 0.00000 15.63794 0.00000
+ 432 15.70029 0.00000 15.70029 0.00000
+ 433 15.75347 0.00000 15.75347 0.00000
+ 434 15.78264 0.00000 15.78264 0.00000
+ 435 15.83243 0.00000 15.83243 0.00000
+ 436 15.90618 0.00000 15.90618 0.00000
+ 437 15.93971 0.00000 15.93971 0.00000
+ 438 15.97480 0.00000 15.97480 0.00000
+ 439 16.21508 0.00000 16.21508 0.00000
+ 440 16.35181 0.00000 16.35181 0.00000
+ 441 16.39505 0.00000 16.39505 0.00000
+ 442 16.42871 0.00000 16.42871 0.00000
+ 443 16.49888 0.00000 16.49888 0.00000
+ 444 16.51272 0.00000 16.51272 0.00000
+ 445 16.57008 0.00000 16.57008 0.00000
+ 446 16.67599 0.00000 16.67599 0.00000
+ 447 16.69906 0.00000 16.69906 0.00000
+ 448 16.71621 0.00000 16.71621 0.00000
+ 449 16.80711 0.00000 16.80711 0.00000
+ 450 16.80895 0.00000 16.80895 0.00000
+ 451 16.82505 0.00000 16.82505 0.00000
+ 452 16.83183 0.00000 16.83183 0.00000
+ 453 16.98810 0.00000 16.98810 0.00000
+ 454 17.04006 0.00000 17.04006 0.00000
+ 455 17.04282 0.00000 17.04282 0.00000
+ 456 17.08967 0.00000 17.08967 0.00000
+ 457 17.10826 0.00000 17.10826 0.00000
+ 458 17.14714 0.00000 17.14714 0.00000
+ 459 17.18430 0.00000 17.18430 0.00000
+ 460 17.24628 0.00000 17.24628 0.00000
+ 461 17.27188 0.00000 17.27188 0.00000
+ 462 17.27674 0.00000 17.27674 0.00000
+ 463 17.31781 0.00000 17.31781 0.00000
+ 464 17.34106 0.00000 17.34106 0.00000
+ 465 17.36930 0.00000 17.36930 0.00000
+ 466 17.43690 0.00000 17.43690 0.00000
+ 467 17.47982 0.00000 17.47982 0.00000
+ 468 17.53154 0.00000 17.53154 0.00000
+ 469 17.58673 0.00000 17.58673 0.00000
+
+Fermi level: 8.37509
+
+Gap: 1.001 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01592 0.03264 0.04811
+ 1 Mg -0.00152 0.00059 0.04458
+ 2 Mg 0.01266 -0.08274 0.00229
+ 3 Mg -0.00462 0.02611 -0.02584
+ 4 Mg 0.03921 0.04737 0.00722
+ 5 Mg -0.02438 -0.03882 0.04963
+ 6 Mg -0.01586 0.03732 -0.00849
+ 7 Mg -0.03759 -0.00216 0.01971
+ 8 Mg -0.00574 0.00017 0.03261
+ 9 Mg -0.03986 0.02527 0.04053
+ 10 Mg -0.03343 0.03859 0.01942
+ 11 Mg 0.02677 -0.06979 0.02485
+ 12 Mg -0.02839 -0.05936 0.00426
+ 13 Mg -0.01591 -0.01496 -0.02200
+ 14 Mg -0.02505 0.03561 0.04265
+ 15 Mg 0.03071 -0.02524 0.05132
+ 16 Mg -0.06293 -0.04112 0.01338
+ 17 Mg -0.03393 0.01059 0.00037
+ 18 Mg 0.03198 0.00834 -0.01840
+ 19 Mg -0.00899 -0.00096 -0.01537
+ 20 Mg 0.04850 0.04048 -0.00320
+ 21 Mg -0.02129 -0.03923 -0.05143
+ 22 Mg 0.01580 0.13706 -0.09215
+ 23 Mg -0.01417 -0.02166 -0.00666
+ 24 Mg 0.03398 -0.04761 -0.02918
+ 25 Mg 0.01914 -0.05369 0.02533
+ 26 Mg 0.03320 0.02376 0.00687
+ 27 Mg 0.05675 -0.02396 0.00553
+ 28 Mg 0.05376 -0.02044 -0.04723
+ 29 Mg 0.03421 0.00928 0.02442
+ 30 Mg 0.02608 0.00674 0.01566
+ 31 Mg -0.03217 0.03454 -0.04442
+ 32 Mg 0.01733 -0.01137 -0.00784
+ 33 Mg 0.02437 0.04829 -0.00921
+ 34 Mg -0.12086 0.11154 -0.01406
+ 35 Mg -0.02455 0.02249 -0.01372
+ 36 Mg -0.00776 -0.01473 -0.02872
+ 37 Mg 0.04370 -0.02183 0.01578
+ 38 Mg 0.01818 0.03457 0.04575
+ 39 Mg -0.01930 0.01525 0.03386
+ 40 Mg -0.02730 0.03365 -0.04717
+ 41 Mg 0.00846 0.01802 -0.02406
+ 42 Mg 0.01521 -0.08042 -0.00080
+ 43 Mg -0.01476 -0.01649 0.00885
+ 44 Mg -0.00546 -0.02843 0.04097
+ 45 Mg 0.00763 -0.01579 -0.01870
+ 46 Mg -0.02081 0.05160 -0.01602
+ 47 Mg -0.00047 0.00860 -0.00167
+ 48 O 0.03203 0.02077 0.06430
+ 49 O -0.02951 0.03002 -0.02577
+ 50 O 0.00660 -0.05644 -0.00333
+ 51 O 0.00769 0.01980 0.00697
+ 52 O 0.00411 0.00150 0.01326
+ 53 O 0.01466 -0.04002 0.02189
+ 54 O 0.02165 -0.01123 0.00966
+ 55 O -0.00620 -0.02460 -0.01633
+ 56 O 0.01483 -0.00417 -0.00023
+ 57 O -0.04086 -0.04996 -0.01015
+ 58 O 0.15126 0.07761 -0.09790
+ 59 O -0.01071 0.00418 -0.05073
+ 60 O -0.01198 0.14577 0.02196
+ 61 O 0.03061 -0.00322 0.05741
+ 62 O -0.03528 -0.01189 0.01070
+ 63 O 0.01725 -0.04095 0.02265
+ 64 O -0.01326 0.03656 -0.01878
+ 65 O 0.05001 0.01693 -0.01570
+ 66 O 0.00913 0.04746 0.00235
+ 67 O -0.00434 -0.00931 0.00948
+ 68 O -0.02703 0.08548 -0.02737
+ 69 O -0.16918 0.02241 0.08426
+ 70 O -0.00108 0.00139 -0.00055
+ 71 O 0.00448 -0.06243 0.01191
+ 72 O 0.03234 0.00068 0.03073
+ 73 O 0.02988 -0.00155 0.05962
+ 74 O 0.00524 -0.00026 0.01355
+ 75 O -0.00136 -0.05854 0.04668
+ 76 O 0.00014 -0.01403 0.02397
+ 77 O -0.04807 0.00065 0.03786
+ 78 O 0.00169 -0.05700 -0.00598
+ 79 O 0.02690 -0.03856 -0.04650
+ 80 O -0.03377 -0.00361 -0.03877
+ 81 O -0.02424 -0.02675 0.01513
+ 82 O -0.03386 -0.00241 -0.03667
+ 83 O 0.02870 -0.06174 0.00165
+ 84 O 0.00778 0.00353 0.01236
+ 85 O 0.02844 -0.00156 -0.01973
+ 86 O -0.01118 0.01761 -0.03080
+ 87 O -0.01445 0.03150 -0.03485
+ 88 O 0.04971 -0.05531 0.01910
+ 89 O -0.02006 -0.00118 -0.04782
+ 90 O -0.01432 0.04129 0.01910
+ 91 O -0.00067 0.01736 0.01038
+ 92 O 0.03285 -0.01681 -0.01822
+ 93 O -0.02477 0.01296 -0.02480
+ 94 O 0.01005 -0.00635 0.04066
+ 95 O 0.00368 0.01483 0.01311
+ 96 O -0.05701 0.07901 -0.08713
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMO MgOOMg
+ MgO Mg MggO Mg
+ O MgOO O OMOO
+ OMgMg O MOMgMg Mg O
+ OMg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.300308 0.183166 7.868598 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.624899 -2.115219 7.118804 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.152834 5.298129 7.790431 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.422588 2.924696 7.066509 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.904476 0.081432 7.886504 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.703036 0.565158 6.420838 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.591789 -2.257840 7.122024 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.042947 -1.839478 5.699378 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.671443 -1.265683 4.292524 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.030931 5.188485 7.824721 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.650573 5.669574 6.363882 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.809801 2.825177 7.264393 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.715602 3.211080 5.714999 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.833769 3.834496 4.282079 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.476144 0.515108 6.467078 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.946641 0.777593 5.074419 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.674903 1.436109 3.596848 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.121524 -1.747271 5.700584 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.624784 -1.389929 4.225920 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005722 -0.791943 2.867731 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.569065 5.616888 6.423774 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.070141 6.082699 4.854786 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.733300 6.678385 3.528323 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.255294 3.323973 5.733062 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.691785 3.616141 4.386893 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.927902 4.424029 2.791997 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.993948 1.047567 5.009587 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.440351 1.432591 3.581420 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.867960 1.864113 2.192111 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.164133 -0.799118 2.819157 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.629432 -0.371080 1.366188 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.006466 0.043630 -0.005314 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.076029 6.106191 4.969367 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.574516 6.552849 3.479006 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.011297 7.144357 2.012420 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.236739 4.217352 2.836909 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.728791 4.715160 1.408688 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.805452 5.135928 0.041988 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.036099 1.930507 2.162694 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.457746 2.361379 0.717432 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.720522 -0.393013 1.422905 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.177910 0.006700 -0.022097 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.102729 7.030138 2.128588 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.606008 7.432071 0.642148 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.864817 4.688104 1.499523 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.348413 5.082299 -0.010322 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.624409 2.320139 0.771420 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.706658 7.486897 0.692597 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.033861 4.274738 4.367123 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.308192 -0.162120 4.654173 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.228711 7.754551 3.895385 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.375238 4.886028 4.605319 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.123238 2.625908 3.939330 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.961436 -0.303286 4.720287 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.858307 0.359739 3.224558 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.915666 7.766422 3.843522 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.795937 8.255078 2.469120 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.312287 8.622912 1.021339 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.142948 5.232016 4.568202 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.828765 5.417353 3.184104 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.135885 2.030137 3.986566 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.748931 3.068817 2.526512 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.194760 3.498058 1.099156 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.881506 0.174628 3.149774 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.883174 0.723077 1.738684 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.906647 1.158561 0.384637 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.838538 8.272239 2.364198 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.873638 8.702153 1.009308 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.722240 6.442565 8.203594 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.941771 5.756015 2.864153 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.770558 5.981067 1.746643 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.019824 6.244753 0.490713 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.570406 3.024320 2.496324 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.013345 3.503860 1.103831 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.646802 1.245086 8.290969 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.357034 0.806554 1.747410 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.723130 1.233342 0.365639 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.299104 -1.026756 7.515811 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.432365 6.459947 8.126731 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.239723 6.867531 6.753806 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.724846 7.191192 5.320918 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.479816 5.840721 1.670167 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.923184 6.334980 0.201059 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.542292 4.083662 7.554382 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.549853 1.329283 8.176778 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.155027 1.749554 6.814944 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.619116 2.038272 5.458450 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.841424 -1.030353 7.498134 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.522053 -0.524557 6.096029 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.863607 6.754753 6.748870 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.638339 7.347906 5.386000 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.692851 4.028797 7.407297 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.424481 4.505824 6.030767 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.106417 1.615622 6.844681 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.573486 2.157199 5.335612 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.775474 -0.748109 6.102835 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.085132 4.359572 6.416765 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:21:58 100.679182 -3.47 +0.0000
+iter: 2 18:22:03 100.678850 -4.46 -3.60 +0.0000
+iter: 3 18:22:09 100.679000c -5.49 -3.60 -0.0000
+iter: 4 18:22:14 100.680092c -5.46 -3.63 -0.0000
+iter: 5 18:22:18 100.680203c -5.91 -3.97 -0.0000
+iter: 6 18:22:23 100.679866c -6.38 -4.21c -0.0000
+iter: 7 18:22:28 100.680041c -7.10 -4.53c -0.0000
+iter: 8 18:22:33 100.679960c -6.90 -4.49c -0.0000
+iter: 9 18:22:38 100.679899c -7.51c -5.05c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-9.882495, -5.595198, 3.925451) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1193.951594
+Potential: +1838.640816
+External: +0.000000
+XC: -553.164863
+Entropy (-ST): -0.016516
+Local: +9.163798
+SIC: +0.000000
+--------------------------
+Free energy: +100.671642
+Extrapolated: +100.679899
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.07111 1.00000 -67.07111 1.00000
+ 1 -67.03772 1.00000 -67.03772 1.00000
+ 2 -67.03324 1.00000 -67.03324 1.00000
+ 3 -67.02320 1.00000 -67.02320 1.00000
+ 4 -67.02246 1.00000 -67.02246 1.00000
+ 5 -66.98548 1.00000 -66.98548 1.00000
+ 6 -66.98209 1.00000 -66.98209 1.00000
+ 7 -66.97827 1.00000 -66.97827 1.00000
+ 8 -66.97726 1.00000 -66.97726 1.00000
+ 9 -66.96198 1.00000 -66.96198 1.00000
+ 10 -66.95949 1.00000 -66.95949 1.00000
+ 11 -66.95713 1.00000 -66.95713 1.00000
+ 12 -66.95413 1.00000 -66.95413 1.00000
+ 13 -66.91656 1.00000 -66.91656 1.00000
+ 14 -66.91542 1.00000 -66.91542 1.00000
+ 15 -66.88239 1.00000 -66.88239 1.00000
+ 16 -66.88100 1.00000 -66.88100 1.00000
+ 17 -66.87072 1.00000 -66.87072 1.00000
+ 18 -66.86186 1.00000 -66.86186 1.00000
+ 19 -66.85435 1.00000 -66.85435 1.00000
+ 20 -66.84996 1.00000 -66.84996 1.00000
+ 21 -66.84862 1.00000 -66.84862 1.00000
+ 22 -66.84575 1.00000 -66.84575 1.00000
+ 23 -66.82278 1.00000 -66.82278 1.00000
+ 24 -66.81187 1.00000 -66.81187 1.00000
+ 25 -66.80998 1.00000 -66.80998 1.00000
+ 26 -66.78255 1.00000 -66.78255 1.00000
+ 27 -66.77765 1.00000 -66.77765 1.00000
+ 28 -66.75076 1.00000 -66.75076 1.00000
+ 29 -66.74670 1.00000 -66.74670 1.00000
+ 30 -66.72932 1.00000 -66.72932 1.00000
+ 31 -66.72703 1.00000 -66.72703 1.00000
+ 32 -66.70811 1.00000 -66.70811 1.00000
+ 33 -66.70068 1.00000 -66.70068 1.00000
+ 34 -66.69023 1.00000 -66.69023 1.00000
+ 35 -66.68495 1.00000 -66.68495 1.00000
+ 36 -66.61961 1.00000 -66.61961 1.00000
+ 37 -66.61872 1.00000 -66.61872 1.00000
+ 38 -66.59459 1.00000 -66.59459 1.00000
+ 39 -66.59218 1.00000 -66.59218 1.00000
+ 40 -66.54867 1.00000 -66.54867 1.00000
+ 41 -66.52343 1.00000 -66.52343 1.00000
+ 42 -66.51570 1.00000 -66.51570 1.00000
+ 43 -66.50949 1.00000 -66.50949 1.00000
+ 44 -66.35331 1.00000 -66.35331 1.00000
+ 45 -66.29706 1.00000 -66.29706 1.00000
+ 46 -66.29011 1.00000 -66.29011 1.00000
+ 47 -66.24957 1.00000 -66.24957 1.00000
+ 48 -33.82961 1.00000 -33.82961 1.00000
+ 49 -33.80395 1.00000 -33.80395 1.00000
+ 50 -33.80070 1.00000 -33.80070 1.00000
+ 51 -33.79878 1.00000 -33.79878 1.00000
+ 52 -33.79412 1.00000 -33.79412 1.00000
+ 53 -33.78295 1.00000 -33.78295 1.00000
+ 54 -33.78207 1.00000 -33.78207 1.00000
+ 55 -33.77390 1.00000 -33.77390 1.00000
+ 56 -33.76731 1.00000 -33.76731 1.00000
+ 57 -33.76592 1.00000 -33.76592 1.00000
+ 58 -33.75673 1.00000 -33.75673 1.00000
+ 59 -33.75462 1.00000 -33.75462 1.00000
+ 60 -33.75397 1.00000 -33.75397 1.00000
+ 61 -33.74177 1.00000 -33.74177 1.00000
+ 62 -33.74036 1.00000 -33.74036 1.00000
+ 63 -33.73885 1.00000 -33.73885 1.00000
+ 64 -33.73756 1.00000 -33.73756 1.00000
+ 65 -33.73639 1.00000 -33.73639 1.00000
+ 66 -33.73411 1.00000 -33.73411 1.00000
+ 67 -33.73117 1.00000 -33.73117 1.00000
+ 68 -33.72596 1.00000 -33.72596 1.00000
+ 69 -33.72520 1.00000 -33.72520 1.00000
+ 70 -33.71965 1.00000 -33.71965 1.00000
+ 71 -33.71633 1.00000 -33.71633 1.00000
+ 72 -33.71377 1.00000 -33.71377 1.00000
+ 73 -33.70984 1.00000 -33.70984 1.00000
+ 74 -33.70962 1.00000 -33.70962 1.00000
+ 75 -33.70563 1.00000 -33.70563 1.00000
+ 76 -33.70276 1.00000 -33.70276 1.00000
+ 77 -33.69891 1.00000 -33.69891 1.00000
+ 78 -33.69585 1.00000 -33.69585 1.00000
+ 79 -33.69490 1.00000 -33.69490 1.00000
+ 80 -33.69044 1.00000 -33.69044 1.00000
+ 81 -33.68807 1.00000 -33.68807 1.00000
+ 82 -33.68657 1.00000 -33.68657 1.00000
+ 83 -33.68468 1.00000 -33.68468 1.00000
+ 84 -33.67723 1.00000 -33.67723 1.00000
+ 85 -33.67698 1.00000 -33.67698 1.00000
+ 86 -33.67207 1.00000 -33.67207 1.00000
+ 87 -33.65686 1.00000 -33.65686 1.00000
+ 88 -33.65591 1.00000 -33.65591 1.00000
+ 89 -33.65122 1.00000 -33.65122 1.00000
+ 90 -33.64970 1.00000 -33.64970 1.00000
+ 91 -33.64347 1.00000 -33.64347 1.00000
+ 92 -33.63845 1.00000 -33.63845 1.00000
+ 93 -33.63384 1.00000 -33.63384 1.00000
+ 94 -33.63257 1.00000 -33.63257 1.00000
+ 95 -33.61944 1.00000 -33.61944 1.00000
+ 96 -33.61539 1.00000 -33.61539 1.00000
+ 97 -33.61192 1.00000 -33.61192 1.00000
+ 98 -33.61102 1.00000 -33.61102 1.00000
+ 99 -33.60896 1.00000 -33.60896 1.00000
+ 100 -33.60753 1.00000 -33.60753 1.00000
+ 101 -33.60673 1.00000 -33.60673 1.00000
+ 102 -33.60511 1.00000 -33.60511 1.00000
+ 103 -33.60207 1.00000 -33.60207 1.00000
+ 104 -33.60047 1.00000 -33.60047 1.00000
+ 105 -33.59823 1.00000 -33.59823 1.00000
+ 106 -33.59591 1.00000 -33.59591 1.00000
+ 107 -33.59523 1.00000 -33.59523 1.00000
+ 108 -33.59444 1.00000 -33.59444 1.00000
+ 109 -33.59256 1.00000 -33.59256 1.00000
+ 110 -33.58753 1.00000 -33.58753 1.00000
+ 111 -33.58423 1.00000 -33.58423 1.00000
+ 112 -33.58172 1.00000 -33.58172 1.00000
+ 113 -33.57907 1.00000 -33.57907 1.00000
+ 114 -33.57051 1.00000 -33.57051 1.00000
+ 115 -33.56759 1.00000 -33.56759 1.00000
+ 116 -33.56635 1.00000 -33.56635 1.00000
+ 117 -33.56441 1.00000 -33.56441 1.00000
+ 118 -33.56297 1.00000 -33.56297 1.00000
+ 119 -33.56089 1.00000 -33.56089 1.00000
+ 120 -33.55973 1.00000 -33.55973 1.00000
+ 121 -33.55160 1.00000 -33.55160 1.00000
+ 122 -33.54082 1.00000 -33.54082 1.00000
+ 123 -33.53826 1.00000 -33.53826 1.00000
+ 124 -33.53660 1.00000 -33.53660 1.00000
+ 125 -33.53202 1.00000 -33.53202 1.00000
+ 126 -33.52811 1.00000 -33.52811 1.00000
+ 127 -33.52602 1.00000 -33.52602 1.00000
+ 128 -33.51453 1.00000 -33.51453 1.00000
+ 129 -33.51171 1.00000 -33.51171 1.00000
+ 130 -33.50674 1.00000 -33.50674 1.00000
+ 131 -33.50228 1.00000 -33.50228 1.00000
+ 132 -33.49483 1.00000 -33.49483 1.00000
+ 133 -33.49132 1.00000 -33.49132 1.00000
+ 134 -33.48849 1.00000 -33.48849 1.00000
+ 135 -33.47867 1.00000 -33.47867 1.00000
+ 136 -33.47756 1.00000 -33.47756 1.00000
+ 137 -33.47457 1.00000 -33.47457 1.00000
+ 138 -33.47405 1.00000 -33.47405 1.00000
+ 139 -33.47174 1.00000 -33.47174 1.00000
+ 140 -33.46278 1.00000 -33.46278 1.00000
+ 141 -33.46186 1.00000 -33.46186 1.00000
+ 142 -33.46090 1.00000 -33.46090 1.00000
+ 143 -33.45656 1.00000 -33.45656 1.00000
+ 144 -33.45588 1.00000 -33.45588 1.00000
+ 145 -33.45229 1.00000 -33.45229 1.00000
+ 146 -33.44548 1.00000 -33.44548 1.00000
+ 147 -33.44397 1.00000 -33.44397 1.00000
+ 148 -33.44139 1.00000 -33.44139 1.00000
+ 149 -33.43924 1.00000 -33.43924 1.00000
+ 150 -33.42257 1.00000 -33.42257 1.00000
+ 151 -33.41884 1.00000 -33.41884 1.00000
+ 152 -33.41144 1.00000 -33.41144 1.00000
+ 153 -33.39574 1.00000 -33.39574 1.00000
+ 154 -33.39142 1.00000 -33.39142 1.00000
+ 155 -33.38642 1.00000 -33.38642 1.00000
+ 156 -33.37933 1.00000 -33.37933 1.00000
+ 157 -33.37903 1.00000 -33.37903 1.00000
+ 158 -33.35915 1.00000 -33.35915 1.00000
+ 159 -33.35857 1.00000 -33.35857 1.00000
+ 160 -33.35478 1.00000 -33.35478 1.00000
+ 161 -33.34176 1.00000 -33.34176 1.00000
+ 162 -33.33440 1.00000 -33.33440 1.00000
+ 163 -33.33125 1.00000 -33.33125 1.00000
+ 164 -33.31739 1.00000 -33.31739 1.00000
+ 165 -33.31691 1.00000 -33.31691 1.00000
+ 166 -33.31203 1.00000 -33.31203 1.00000
+ 167 -33.30788 1.00000 -33.30788 1.00000
+ 168 -33.30152 1.00000 -33.30152 1.00000
+ 169 -33.28831 1.00000 -33.28831 1.00000
+ 170 -33.28457 1.00000 -33.28457 1.00000
+ 171 -33.27985 1.00000 -33.27985 1.00000
+ 172 -33.27408 1.00000 -33.27408 1.00000
+ 173 -33.26720 1.00000 -33.26720 1.00000
+ 174 -33.26299 1.00000 -33.26299 1.00000
+ 175 -33.25904 1.00000 -33.25904 1.00000
+ 176 -33.23946 1.00000 -33.23946 1.00000
+ 177 -33.21210 1.00000 -33.21210 1.00000
+ 178 -33.20442 1.00000 -33.20442 1.00000
+ 179 -33.20126 1.00000 -33.20126 1.00000
+ 180 -33.11959 1.00000 -33.11959 1.00000
+ 181 -33.09416 1.00000 -33.09416 1.00000
+ 182 -33.06573 1.00000 -33.06573 1.00000
+ 183 -33.05155 1.00000 -33.05155 1.00000
+ 184 -33.04849 1.00000 -33.04849 1.00000
+ 185 -33.03892 1.00000 -33.03892 1.00000
+ 186 -33.03385 1.00000 -33.03385 1.00000
+ 187 -33.00836 1.00000 -33.00836 1.00000
+ 188 -32.99386 1.00000 -32.99386 1.00000
+ 189 -32.99027 1.00000 -32.99027 1.00000
+ 190 -32.95652 1.00000 -32.95652 1.00000
+ 191 -32.93324 1.00000 -32.93324 1.00000
+ 192 -14.46369 1.00000 -14.46369 1.00000
+ 193 -13.99606 1.00000 -13.99606 1.00000
+ 194 -13.95808 1.00000 -13.95808 1.00000
+ 195 -13.95713 1.00000 -13.95713 1.00000
+ 196 -13.92197 1.00000 -13.92197 1.00000
+ 197 -13.91876 1.00000 -13.91876 1.00000
+ 198 -13.89228 1.00000 -13.89228 1.00000
+ 199 -13.81365 1.00000 -13.81365 1.00000
+ 200 -13.78130 1.00000 -13.78130 1.00000
+ 201 -13.75812 1.00000 -13.75812 1.00000
+ 202 -13.72762 1.00000 -13.72762 1.00000
+ 203 -13.68097 1.00000 -13.68097 1.00000
+ 204 -13.63439 1.00000 -13.63439 1.00000
+ 205 -13.59492 1.00000 -13.59492 1.00000
+ 206 -13.57927 1.00000 -13.57927 1.00000
+ 207 -13.53262 1.00000 -13.53262 1.00000
+ 208 -13.52219 1.00000 -13.52219 1.00000
+ 209 -13.49099 1.00000 -13.49099 1.00000
+ 210 -13.46776 1.00000 -13.46776 1.00000
+ 211 -13.44357 1.00000 -13.44357 1.00000
+ 212 -13.42470 1.00000 -13.42470 1.00000
+ 213 -13.42379 1.00000 -13.42379 1.00000
+ 214 -13.41547 1.00000 -13.41547 1.00000
+ 215 -13.41088 1.00000 -13.41088 1.00000
+ 216 -13.39877 1.00000 -13.39877 1.00000
+ 217 -13.37794 1.00000 -13.37794 1.00000
+ 218 -13.36824 1.00000 -13.36824 1.00000
+ 219 -13.35015 1.00000 -13.35015 1.00000
+ 220 -13.34840 1.00000 -13.34840 1.00000
+ 221 -13.33483 1.00000 -13.33483 1.00000
+ 222 -13.32013 1.00000 -13.32013 1.00000
+ 223 -13.30526 1.00000 -13.30526 1.00000
+ 224 -13.30156 1.00000 -13.30156 1.00000
+ 225 -13.28156 1.00000 -13.28156 1.00000
+ 226 -13.26511 1.00000 -13.26511 1.00000
+ 227 -13.21873 1.00000 -13.21873 1.00000
+ 228 -13.21582 1.00000 -13.21582 1.00000
+ 229 -13.21054 1.00000 -13.21054 1.00000
+ 230 -13.20825 1.00000 -13.20825 1.00000
+ 231 -13.18324 1.00000 -13.18324 1.00000
+ 232 -13.12107 1.00000 -13.12107 1.00000
+ 233 -13.11409 1.00000 -13.11409 1.00000
+ 234 -13.11102 1.00000 -13.11102 1.00000
+ 235 -13.07630 1.00000 -13.07630 1.00000
+ 236 -12.61634 1.00000 -12.61634 1.00000
+ 237 -12.29968 1.00000 -12.29968 1.00000
+ 238 -12.21326 1.00000 -12.21326 1.00000
+ 239 -12.19377 1.00000 -12.19377 1.00000
+ 240 -11.09522 1.00000 -11.09522 1.00000
+ 241 0.37740 1.00000 0.37740 1.00000
+ 242 0.38388 1.00000 0.38388 1.00000
+ 243 0.38453 1.00000 0.38453 1.00000
+ 244 0.39991 1.00000 0.39991 1.00000
+ 245 0.84256 1.00000 0.84256 1.00000
+ 246 0.86738 1.00000 0.86738 1.00000
+ 247 0.94979 1.00000 0.94979 1.00000
+ 248 1.19763 1.00000 1.19763 1.00000
+ 249 1.27738 1.00000 1.27738 1.00000
+ 250 1.28313 1.00000 1.28313 1.00000
+ 251 1.31056 1.00000 1.31056 1.00000
+ 252 1.36390 1.00000 1.36390 1.00000
+ 253 1.39276 1.00000 1.39276 1.00000
+ 254 1.42894 1.00000 1.42894 1.00000
+ 255 1.43603 1.00000 1.43603 1.00000
+ 256 1.44707 1.00000 1.44707 1.00000
+ 257 1.47887 1.00000 1.47887 1.00000
+ 258 1.49638 1.00000 1.49638 1.00000
+ 259 1.51127 1.00000 1.51127 1.00000
+ 260 1.51406 1.00000 1.51406 1.00000
+ 261 1.53049 1.00000 1.53049 1.00000
+ 262 1.57161 1.00000 1.57161 1.00000
+ 263 1.58206 1.00000 1.58206 1.00000
+ 264 1.61962 1.00000 1.61962 1.00000
+ 265 1.65356 1.00000 1.65356 1.00000
+ 266 1.67700 1.00000 1.67700 1.00000
+ 267 1.68245 1.00000 1.68245 1.00000
+ 268 1.73573 1.00000 1.73573 1.00000
+ 269 1.74599 1.00000 1.74599 1.00000
+ 270 1.82668 1.00000 1.82668 1.00000
+ 271 1.84041 1.00000 1.84041 1.00000
+ 272 1.86372 1.00000 1.86372 1.00000
+ 273 1.87295 1.00000 1.87295 1.00000
+ 274 1.98096 1.00000 1.98096 1.00000
+ 275 2.05245 1.00000 2.05245 1.00000
+ 276 2.06776 1.00000 2.06776 1.00000
+ 277 2.09552 1.00000 2.09552 1.00000
+ 278 2.16999 1.00000 2.16999 1.00000
+ 279 2.18837 1.00000 2.18837 1.00000
+ 280 2.25358 1.00000 2.25358 1.00000
+ 281 2.35926 1.00000 2.35926 1.00000
+ 282 2.39793 1.00000 2.39793 1.00000
+ 283 2.41761 1.00000 2.41761 1.00000
+ 284 2.44625 1.00000 2.44625 1.00000
+ 285 2.47134 1.00000 2.47134 1.00000
+ 286 2.50299 1.00000 2.50299 1.00000
+ 287 2.56059 1.00000 2.56059 1.00000
+ 288 2.57204 1.00000 2.57204 1.00000
+ 289 2.62740 1.00000 2.62740 1.00000
+ 290 2.64547 1.00000 2.64547 1.00000
+ 291 2.66383 1.00000 2.66383 1.00000
+ 292 2.66805 1.00000 2.66805 1.00000
+ 293 2.71461 1.00000 2.71461 1.00000
+ 294 2.80692 1.00000 2.80692 1.00000
+ 295 2.82191 1.00000 2.82191 1.00000
+ 296 2.90076 1.00000 2.90076 1.00000
+ 297 2.91568 1.00000 2.91568 1.00000
+ 298 3.00412 1.00000 3.00412 1.00000
+ 299 3.09474 1.00000 3.09474 1.00000
+ 300 3.10914 1.00000 3.10914 1.00000
+ 301 3.17947 1.00000 3.17947 1.00000
+ 302 3.25749 1.00000 3.25749 1.00000
+ 303 3.25891 1.00000 3.25891 1.00000
+ 304 3.34783 1.00000 3.34783 1.00000
+ 305 3.42976 1.00000 3.42976 1.00000
+ 306 3.48143 1.00000 3.48143 1.00000
+ 307 3.52955 1.00000 3.52955 1.00000
+ 308 3.56020 1.00000 3.56020 1.00000
+ 309 3.59634 1.00000 3.59634 1.00000
+ 310 3.64244 1.00000 3.64244 1.00000
+ 311 3.92798 1.00000 3.92798 1.00000
+ 312 3.96561 1.00000 3.96561 1.00000
+ 313 3.97884 1.00000 3.97884 1.00000
+ 314 4.00037 1.00000 4.00037 1.00000
+ 315 4.00069 1.00000 4.00069 1.00000
+ 316 4.03828 1.00000 4.03828 1.00000
+ 317 4.04030 1.00000 4.04030 1.00000
+ 318 4.06020 1.00000 4.06020 1.00000
+ 319 4.07363 1.00000 4.07363 1.00000
+ 320 4.10200 1.00000 4.10200 1.00000
+ 321 4.11806 1.00000 4.11806 1.00000
+ 322 4.14092 1.00000 4.14092 1.00000
+ 323 4.17017 1.00000 4.17017 1.00000
+ 324 4.19769 1.00000 4.19769 1.00000
+ 325 4.20927 1.00000 4.20927 1.00000
+ 326 4.21660 1.00000 4.21660 1.00000
+ 327 4.23786 1.00000 4.23786 1.00000
+ 328 4.25674 1.00000 4.25674 1.00000
+ 329 4.28179 1.00000 4.28179 1.00000
+ 330 4.29661 1.00000 4.29661 1.00000
+ 331 4.29677 1.00000 4.29677 1.00000
+ 332 4.31752 1.00000 4.31752 1.00000
+ 333 4.31799 1.00000 4.31799 1.00000
+ 334 4.32360 1.00000 4.32360 1.00000
+ 335 4.36795 1.00000 4.36795 1.00000
+ 336 4.37576 1.00000 4.37576 1.00000
+ 337 4.39833 1.00000 4.39833 1.00000
+ 338 4.41196 1.00000 4.41196 1.00000
+ 339 4.44487 1.00000 4.44487 1.00000
+ 340 4.46589 1.00000 4.46589 1.00000
+ 341 4.49573 1.00000 4.49573 1.00000
+ 342 4.50312 1.00000 4.50312 1.00000
+ 343 4.52237 1.00000 4.52237 1.00000
+ 344 4.53566 1.00000 4.53566 1.00000
+ 345 4.54559 1.00000 4.54559 1.00000
+ 346 4.55706 1.00000 4.55706 1.00000
+ 347 4.56251 1.00000 4.56251 1.00000
+ 348 4.58571 1.00000 4.58571 1.00000
+ 349 4.58658 1.00000 4.58658 1.00000
+ 350 4.62413 1.00000 4.62413 1.00000
+ 351 4.62910 1.00000 4.62910 1.00000
+ 352 4.65442 1.00000 4.65442 1.00000
+ 353 4.66984 1.00000 4.66984 1.00000
+ 354 4.69515 1.00000 4.69515 1.00000
+ 355 4.70270 1.00000 4.70270 1.00000
+ 356 4.74620 1.00000 4.74620 1.00000
+ 357 4.76393 1.00000 4.76393 1.00000
+ 358 4.78170 1.00000 4.78170 1.00000
+ 359 4.80834 1.00000 4.80834 1.00000
+ 360 4.81177 1.00000 4.81177 1.00000
+ 361 4.83871 1.00000 4.83871 1.00000
+ 362 4.85789 1.00000 4.85789 1.00000
+ 363 4.86404 1.00000 4.86404 1.00000
+ 364 4.86753 1.00000 4.86753 1.00000
+ 365 4.89934 1.00000 4.89934 1.00000
+ 366 4.96603 1.00000 4.96603 1.00000
+ 367 4.99597 1.00000 4.99597 1.00000
+ 368 5.02226 1.00000 5.02226 1.00000
+ 369 5.06947 1.00000 5.06947 1.00000
+ 370 5.07177 1.00000 5.07177 1.00000
+ 371 5.10111 1.00000 5.10111 1.00000
+ 372 5.14316 1.00000 5.14316 1.00000
+ 373 5.18939 1.00000 5.18939 1.00000
+ 374 5.23777 1.00000 5.23777 1.00000
+ 375 5.26664 1.00000 5.26664 1.00000
+ 376 5.27006 1.00000 5.27006 1.00000
+ 377 5.33645 1.00000 5.33645 1.00000
+ 378 5.42140 1.00000 5.42140 1.00000
+ 379 5.45874 1.00000 5.45874 1.00000
+ 380 5.58861 1.00000 5.58861 1.00000
+ 381 5.59765 1.00000 5.59765 1.00000
+ 382 5.64784 1.00000 5.64784 1.00000
+ 383 5.65450 1.00000 5.65450 1.00000
+ 384 5.72967 1.00000 5.72967 1.00000
+ 385 7.40049 0.99994 7.40049 0.99994
+ 386 7.56210 0.99970 7.56210 0.99970
+ 387 7.86989 0.99360 7.86989 0.99360
+ 388 8.87334 0.00676 8.87334 0.00676
+ 389 11.72401 0.00000 11.72401 0.00000
+ 390 11.91814 0.00000 11.91814 0.00000
+ 391 12.44223 0.00000 12.44223 0.00000
+ 392 12.52628 0.00000 12.52628 0.00000
+ 393 12.54589 0.00000 12.54589 0.00000
+ 394 12.56547 0.00000 12.56547 0.00000
+ 395 12.60885 0.00000 12.60885 0.00000
+ 396 12.61668 0.00000 12.61668 0.00000
+ 397 12.66244 0.00000 12.66244 0.00000
+ 398 12.76215 0.00000 12.76215 0.00000
+ 399 12.79039 0.00000 12.79039 0.00000
+ 400 12.95682 0.00000 12.95682 0.00000
+ 401 13.13886 0.00000 13.13886 0.00000
+ 402 13.22453 0.00000 13.22453 0.00000
+ 403 13.23627 0.00000 13.23627 0.00000
+ 404 13.38248 0.00000 13.38248 0.00000
+ 405 13.95023 0.00000 13.95023 0.00000
+ 406 14.05694 0.00000 14.05694 0.00000
+ 407 14.08937 0.00000 14.08937 0.00000
+ 408 14.13331 0.00000 14.13331 0.00000
+ 409 14.19410 0.00000 14.19410 0.00000
+ 410 14.22873 0.00000 14.22873 0.00000
+ 411 14.36808 0.00000 14.36808 0.00000
+ 412 14.46101 0.00000 14.46101 0.00000
+ 413 14.51992 0.00000 14.51992 0.00000
+ 414 14.57091 0.00000 14.57091 0.00000
+ 415 14.62144 0.00000 14.62144 0.00000
+ 416 14.62484 0.00000 14.62484 0.00000
+ 417 14.78739 0.00000 14.78739 0.00000
+ 418 14.88273 0.00000 14.88273 0.00000
+ 419 14.95005 0.00000 14.95005 0.00000
+ 420 15.03911 0.00000 15.03911 0.00000
+ 421 15.04338 0.00000 15.04338 0.00000
+ 422 15.08796 0.00000 15.08796 0.00000
+ 423 15.16208 0.00000 15.16208 0.00000
+ 424 15.18753 0.00000 15.18753 0.00000
+ 425 15.28231 0.00000 15.28231 0.00000
+ 426 15.32256 0.00000 15.32256 0.00000
+ 427 15.38437 0.00000 15.38437 0.00000
+ 428 15.43317 0.00000 15.43317 0.00000
+ 429 15.50028 0.00000 15.50028 0.00000
+ 430 15.55289 0.00000 15.55289 0.00000
+ 431 15.64249 0.00000 15.64249 0.00000
+ 432 15.70466 0.00000 15.70466 0.00000
+ 433 15.75238 0.00000 15.75238 0.00000
+ 434 15.78532 0.00000 15.78532 0.00000
+ 435 15.83477 0.00000 15.83477 0.00000
+ 436 15.90922 0.00000 15.90922 0.00000
+ 437 15.93462 0.00000 15.93462 0.00000
+ 438 15.97899 0.00000 15.97899 0.00000
+ 439 16.21458 0.00000 16.21458 0.00000
+ 440 16.35425 0.00000 16.35425 0.00000
+ 441 16.39395 0.00000 16.39395 0.00000
+ 442 16.43105 0.00000 16.43105 0.00000
+ 443 16.50279 0.00000 16.50279 0.00000
+ 444 16.50839 0.00000 16.50839 0.00000
+ 445 16.57151 0.00000 16.57151 0.00000
+ 446 16.67584 0.00000 16.67584 0.00000
+ 447 16.70241 0.00000 16.70241 0.00000
+ 448 16.71943 0.00000 16.71943 0.00000
+ 449 16.80268 0.00000 16.80268 0.00000
+ 450 16.80661 0.00000 16.80661 0.00000
+ 451 16.82628 0.00000 16.82628 0.00000
+ 452 16.83408 0.00000 16.83408 0.00000
+ 453 16.98560 0.00000 16.98560 0.00000
+ 454 17.04661 0.00000 17.04661 0.00000
+ 455 17.04940 0.00000 17.04940 0.00000
+ 456 17.09008 0.00000 17.09008 0.00000
+ 457 17.11121 0.00000 17.11121 0.00000
+ 458 17.15249 0.00000 17.15249 0.00000
+ 459 17.19022 0.00000 17.19022 0.00000
+ 460 17.24817 0.00000 17.24817 0.00000
+ 461 17.27017 0.00000 17.27017 0.00000
+ 462 17.27475 0.00000 17.27475 0.00000
+ 463 17.32432 0.00000 17.32432 0.00000
+ 464 17.34524 0.00000 17.34524 0.00000
+ 465 17.36806 0.00000 17.36806 0.00000
+ 466 17.43559 0.00000 17.43559 0.00000
+ 467 17.47737 0.00000 17.47737 0.00000
+ 468 17.53473 0.00000 17.53473 0.00000
+ 469 17.58858 0.00000 17.58858 0.00000
+
+Fermi level: 8.37434
+
+Gap: 1.003 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00960 0.03955 0.00945
+ 1 Mg -0.00021 -0.01220 0.04471
+ 2 Mg -0.01066 -0.06053 -0.02264
+ 3 Mg -0.01449 -0.00648 0.00704
+ 4 Mg 0.03835 0.04594 0.01389
+ 5 Mg -0.02716 -0.01400 0.07514
+ 6 Mg -0.02307 0.04552 -0.01954
+ 7 Mg -0.02746 0.00959 0.02205
+ 8 Mg -0.00566 0.00950 0.02550
+ 9 Mg -0.06840 0.03475 0.04304
+ 10 Mg -0.00050 0.03314 0.04066
+ 11 Mg 0.01913 -0.03894 0.02088
+ 12 Mg -0.02542 -0.09605 0.04878
+ 13 Mg -0.01645 -0.03729 -0.03835
+ 14 Mg -0.01896 0.03594 0.04561
+ 15 Mg 0.00930 0.03619 0.03062
+ 16 Mg -0.09280 -0.01268 0.01452
+ 17 Mg -0.01109 0.01812 0.00415
+ 18 Mg 0.02702 0.01812 -0.00826
+ 19 Mg -0.01770 -0.01644 -0.03689
+ 20 Mg 0.06273 0.05784 -0.02573
+ 21 Mg -0.02009 0.02485 -0.02698
+ 22 Mg -0.00218 0.09669 -0.09386
+ 23 Mg 0.01915 -0.02550 -0.00282
+ 24 Mg 0.07910 -0.07729 -0.00670
+ 25 Mg -0.01931 -0.01198 -0.03143
+ 26 Mg 0.01225 0.02037 0.03588
+ 27 Mg 0.07336 0.00326 0.01943
+ 28 Mg 0.06256 0.01511 -0.06925
+ 29 Mg 0.03738 -0.00490 0.02262
+ 30 Mg 0.01731 0.01451 0.01344
+ 31 Mg -0.01162 0.01862 -0.04064
+ 32 Mg -0.02781 -0.01835 -0.01296
+ 33 Mg 0.02738 0.03835 0.02772
+ 34 Mg -0.10391 0.07681 -0.03628
+ 35 Mg 0.01673 -0.00091 -0.00985
+ 36 Mg -0.01519 -0.03698 -0.04114
+ 37 Mg 0.00137 -0.02954 0.00193
+ 38 Mg -0.01232 0.03636 0.02049
+ 39 Mg 0.01560 0.02248 0.03258
+ 40 Mg -0.03107 0.01458 -0.03086
+ 41 Mg -0.00055 0.01886 -0.00181
+ 42 Mg 0.00061 -0.05589 -0.03118
+ 43 Mg 0.00737 -0.01311 -0.03313
+ 44 Mg 0.00641 -0.02829 -0.00369
+ 45 Mg -0.00610 -0.02859 0.00916
+ 46 Mg -0.03253 0.07274 -0.03213
+ 47 Mg -0.01067 -0.01080 -0.02590
+ 48 O 0.02501 -0.01080 0.04503
+ 49 O 0.00227 0.00356 -0.01244
+ 50 O 0.00170 -0.04827 -0.00521
+ 51 O -0.00329 0.02724 0.00635
+ 52 O 0.00882 0.01346 0.01164
+ 53 O 0.01244 -0.08188 -0.00465
+ 54 O 0.01174 -0.00437 0.00982
+ 55 O -0.00427 -0.00616 -0.00463
+ 56 O 0.01674 0.01202 -0.00335
+ 57 O -0.03256 -0.04389 -0.00304
+ 58 O 0.09697 0.08056 -0.07505
+ 59 O -0.00744 0.01418 -0.02584
+ 60 O 0.03186 0.09962 0.08654
+ 61 O 0.03696 -0.02209 0.05872
+ 62 O -0.03115 -0.00478 0.00634
+ 63 O 0.00717 -0.08604 0.00065
+ 64 O -0.00509 -0.00347 -0.01422
+ 65 O 0.01343 0.00890 -0.00923
+ 66 O -0.01669 0.02046 0.01644
+ 67 O -0.01211 0.00499 0.01293
+ 68 O -0.00045 0.05985 0.01529
+ 69 O -0.12395 0.04290 0.05044
+ 70 O 0.02407 -0.01942 0.04106
+ 71 O 0.00497 -0.03999 0.02890
+ 72 O 0.01629 -0.00563 0.02454
+ 73 O 0.03331 -0.02149 0.06303
+ 74 O -0.00646 0.05887 0.01111
+ 75 O 0.00468 -0.02946 0.01999
+ 76 O 0.00300 -0.00464 0.01743
+ 77 O -0.02269 0.00359 0.01068
+ 78 O 0.00245 -0.04757 -0.01056
+ 79 O 0.02573 -0.03422 -0.03366
+ 80 O -0.01788 -0.01618 -0.03689
+ 81 O 0.00230 -0.00378 0.01026
+ 82 O -0.01726 0.00889 -0.01704
+ 83 O 0.03595 -0.03681 0.01282
+ 84 O 0.00121 0.01284 0.01617
+ 85 O 0.02055 0.00287 -0.01727
+ 86 O -0.05126 0.02380 -0.04230
+ 87 O -0.01345 -0.00005 -0.00391
+ 88 O 0.01965 -0.03254 0.01350
+ 89 O -0.02226 -0.01653 -0.03619
+ 90 O 0.01674 0.02398 0.00177
+ 91 O 0.00190 0.02717 0.00311
+ 92 O 0.01099 -0.00199 0.00479
+ 93 O -0.01722 0.02751 -0.06273
+ 94 O 0.01433 -0.00880 0.02275
+ 95 O -0.00781 -0.00216 -0.01340
+ 96 O -0.02527 0.01101 -0.04861
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMO MgOOMg
+ MgO Mg MggO Mg
+ O MO O O OMOO
+ OMgMg O MOMgMg Mg O
+ OMg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.299733 0.184003 7.873232 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.627142 -2.115272 7.120945 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.151983 5.296578 7.788313 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.420901 2.925670 7.065078 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.905731 0.081095 7.890544 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.704363 0.563445 6.423334 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.590575 -2.256609 7.120966 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.044409 -1.839191 5.699617 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.673580 -1.265781 4.294102 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.029800 5.188161 7.822562 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.651027 5.671188 6.360182 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.811847 2.820870 7.266862 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.712531 3.206983 5.715940 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.834959 3.836447 4.281420 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.478800 0.514938 6.470350 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.949521 0.774927 5.079285 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.674155 1.435546 3.599322 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.117452 -1.747925 5.700817 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625476 -1.389310 4.225132 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006005 -0.787680 2.868713 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568183 5.616516 6.421770 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.073164 6.081264 4.848971 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.734220 6.686769 3.523548 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.255978 3.322651 5.732256 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.692120 3.611709 4.389469 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.927930 4.430045 2.794549 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.996372 1.047436 5.010237 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443014 1.431589 3.581799 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.869681 1.863757 2.194304 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.166942 -0.798178 2.818579 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.631466 -0.370465 1.365526 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.008619 0.045066 -0.006840 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.076063 6.106321 4.968179 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.571146 6.554000 3.477158 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.005770 7.151911 2.010271 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.234357 4.217591 2.837721 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.726902 4.716603 1.409780 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.803079 5.136416 0.042843 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.038863 1.931790 2.165998 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.456836 2.360731 0.719820 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.720277 -0.391329 1.420411 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.179729 0.007171 -0.025078 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.100801 7.028209 2.128026 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.605027 7.432073 0.641620 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.864025 4.688225 1.501986 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.347584 5.080835 -0.010259 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.625958 2.322501 0.775513 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704496 7.489553 0.689421 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.032363 4.272681 4.369181 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.308092 -0.161150 4.653034 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.226683 7.753165 3.894870 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.374653 4.886102 4.604657 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.124234 2.625458 3.940908 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.963520 -0.303357 4.723104 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.861987 0.359794 3.224982 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.916843 7.769816 3.842190 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.794189 8.257780 2.467364 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.312144 8.621603 1.017822 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.136600 5.239328 4.559135 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.827307 5.418255 3.181958 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.138499 2.031032 3.992008 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.751218 3.071851 2.531575 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.192780 3.496774 1.103088 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.884511 0.175346 3.149934 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.882905 0.725792 1.739402 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.910697 1.159423 0.386115 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.840211 8.274735 2.362988 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.874970 8.704879 1.007186 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.719236 6.446379 8.198642 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.929356 5.760229 2.865703 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.773212 5.985460 1.743084 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.016108 6.242648 0.490006 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.571146 3.024096 2.499097 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.015123 3.506808 1.109313 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.648985 1.241078 8.293935 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.360109 0.804117 1.748069 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.721639 1.232523 0.369085 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.297373 -1.026885 7.520323 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.431958 6.458983 8.124694 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.237602 6.865770 6.751288 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.719373 7.190182 5.318426 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.475208 5.838299 1.671301 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.922061 6.335942 0.198880 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.544255 4.082203 7.550760 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.549268 1.328889 8.178661 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.159513 1.749349 6.815550 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.622124 2.036379 5.460678 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.842709 -1.029588 7.497604 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.523305 -0.528026 6.099023 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.863466 6.754794 6.743049 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.640762 7.349661 5.386951 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.692984 4.028841 7.406345 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.420807 4.504809 6.027111 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.107034 1.613305 6.848156 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.571676 2.157018 5.337683 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.777147 -0.747593 6.106509 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.084033 4.357258 6.413557 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:22:48 100.673386 -3.51 -0.0000
+iter: 2 18:22:53 100.672938 -4.51 -3.62 -0.0000
+iter: 3 18:22:58 100.672892c -5.47 -3.62 +0.0000
+iter: 4 18:23:03 100.672896c -5.37 -3.61 +0.0000
+iter: 5 18:23:08 100.672931c -6.46 -3.99 +0.0000
+iter: 6 18:23:13 100.673223c -5.98 -4.00c +0.0000
+iter: 7 18:23:18 100.673102c -6.61 -4.04c -0.0000
+iter: 8 18:23:23 100.672923c -6.13 -4.18c -0.0000
+iter: 9 18:23:28 100.672934c -7.10 -4.08c -0.0000
+iter: 10 18:23:34 100.673140c -5.90 -4.09c -0.0000
+iter: 11 18:23:39 100.673181c -6.96 -4.76c -0.0000
+iter: 12 18:23:44 100.673173c -8.23c -4.79c -0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (-9.866387, -5.923535, 4.118069) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1193.959788
+Potential: +1838.654736
+External: +0.000000
+XC: -553.143899
+Entropy (-ST): -0.017911
+Local: +9.131080
+SIC: +0.000000
+--------------------------
+Free energy: +100.664218
+Extrapolated: +100.673173
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.07734 1.00000 -67.07734 1.00000
+ 1 -67.03452 1.00000 -67.03452 1.00000
+ 2 -67.02983 1.00000 -67.02983 1.00000
+ 3 -67.01926 1.00000 -67.01926 1.00000
+ 4 -67.01795 1.00000 -67.01795 1.00000
+ 5 -66.99297 1.00000 -66.99297 1.00000
+ 6 -66.99015 1.00000 -66.99015 1.00000
+ 7 -66.98339 1.00000 -66.98339 1.00000
+ 8 -66.98290 1.00000 -66.98290 1.00000
+ 9 -66.97108 1.00000 -66.97108 1.00000
+ 10 -66.96987 1.00000 -66.96987 1.00000
+ 11 -66.96381 1.00000 -66.96381 1.00000
+ 12 -66.95704 1.00000 -66.95704 1.00000
+ 13 -66.92516 1.00000 -66.92516 1.00000
+ 14 -66.92431 1.00000 -66.92431 1.00000
+ 15 -66.88323 1.00000 -66.88323 1.00000
+ 16 -66.88227 1.00000 -66.88227 1.00000
+ 17 -66.86242 1.00000 -66.86242 1.00000
+ 18 -66.86148 1.00000 -66.86148 1.00000
+ 19 -66.85530 1.00000 -66.85530 1.00000
+ 20 -66.85389 1.00000 -66.85389 1.00000
+ 21 -66.84961 1.00000 -66.84961 1.00000
+ 22 -66.84745 1.00000 -66.84745 1.00000
+ 23 -66.81421 1.00000 -66.81421 1.00000
+ 24 -66.80551 1.00000 -66.80551 1.00000
+ 25 -66.80335 1.00000 -66.80335 1.00000
+ 26 -66.78388 1.00000 -66.78388 1.00000
+ 27 -66.77958 1.00000 -66.77958 1.00000
+ 28 -66.75044 1.00000 -66.75044 1.00000
+ 29 -66.74575 1.00000 -66.74575 1.00000
+ 30 -66.73507 1.00000 -66.73507 1.00000
+ 31 -66.73345 1.00000 -66.73345 1.00000
+ 32 -66.70997 1.00000 -66.70997 1.00000
+ 33 -66.70222 1.00000 -66.70222 1.00000
+ 34 -66.69837 1.00000 -66.69837 1.00000
+ 35 -66.69339 1.00000 -66.69339 1.00000
+ 36 -66.62777 1.00000 -66.62777 1.00000
+ 37 -66.62647 1.00000 -66.62647 1.00000
+ 38 -66.59115 1.00000 -66.59115 1.00000
+ 39 -66.58922 1.00000 -66.58922 1.00000
+ 40 -66.55964 1.00000 -66.55964 1.00000
+ 41 -66.51939 1.00000 -66.51939 1.00000
+ 42 -66.51265 1.00000 -66.51265 1.00000
+ 43 -66.51181 1.00000 -66.51181 1.00000
+ 44 -66.31881 1.00000 -66.31881 1.00000
+ 45 -66.28525 1.00000 -66.28525 1.00000
+ 46 -66.27815 1.00000 -66.27815 1.00000
+ 47 -66.23051 1.00000 -66.23051 1.00000
+ 48 -33.83609 1.00000 -33.83609 1.00000
+ 49 -33.80663 1.00000 -33.80663 1.00000
+ 50 -33.80575 1.00000 -33.80575 1.00000
+ 51 -33.79735 1.00000 -33.79735 1.00000
+ 52 -33.79133 1.00000 -33.79133 1.00000
+ 53 -33.78053 1.00000 -33.78053 1.00000
+ 54 -33.77869 1.00000 -33.77869 1.00000
+ 55 -33.77187 1.00000 -33.77187 1.00000
+ 56 -33.76562 1.00000 -33.76562 1.00000
+ 57 -33.76467 1.00000 -33.76467 1.00000
+ 58 -33.75421 1.00000 -33.75421 1.00000
+ 59 -33.75237 1.00000 -33.75237 1.00000
+ 60 -33.75008 1.00000 -33.75008 1.00000
+ 61 -33.74717 1.00000 -33.74717 1.00000
+ 62 -33.74489 1.00000 -33.74489 1.00000
+ 63 -33.74271 1.00000 -33.74271 1.00000
+ 64 -33.74178 1.00000 -33.74178 1.00000
+ 65 -33.74028 1.00000 -33.74028 1.00000
+ 66 -33.73620 1.00000 -33.73620 1.00000
+ 67 -33.73360 1.00000 -33.73360 1.00000
+ 68 -33.73230 1.00000 -33.73230 1.00000
+ 69 -33.73043 1.00000 -33.73043 1.00000
+ 70 -33.72743 1.00000 -33.72743 1.00000
+ 71 -33.72519 1.00000 -33.72519 1.00000
+ 72 -33.71939 1.00000 -33.71939 1.00000
+ 73 -33.71513 1.00000 -33.71513 1.00000
+ 74 -33.71475 1.00000 -33.71475 1.00000
+ 75 -33.71054 1.00000 -33.71054 1.00000
+ 76 -33.70859 1.00000 -33.70859 1.00000
+ 77 -33.70479 1.00000 -33.70479 1.00000
+ 78 -33.70435 1.00000 -33.70435 1.00000
+ 79 -33.70169 1.00000 -33.70169 1.00000
+ 80 -33.69681 1.00000 -33.69681 1.00000
+ 81 -33.69642 1.00000 -33.69642 1.00000
+ 82 -33.69377 1.00000 -33.69377 1.00000
+ 83 -33.69068 1.00000 -33.69068 1.00000
+ 84 -33.68405 1.00000 -33.68405 1.00000
+ 85 -33.68243 1.00000 -33.68243 1.00000
+ 86 -33.67546 1.00000 -33.67546 1.00000
+ 87 -33.66451 1.00000 -33.66451 1.00000
+ 88 -33.66370 1.00000 -33.66370 1.00000
+ 89 -33.65879 1.00000 -33.65879 1.00000
+ 90 -33.65757 1.00000 -33.65757 1.00000
+ 91 -33.65172 1.00000 -33.65172 1.00000
+ 92 -33.64655 1.00000 -33.64655 1.00000
+ 93 -33.63521 1.00000 -33.63521 1.00000
+ 94 -33.63413 1.00000 -33.63413 1.00000
+ 95 -33.61513 1.00000 -33.61513 1.00000
+ 96 -33.61470 1.00000 -33.61470 1.00000
+ 97 -33.61462 1.00000 -33.61462 1.00000
+ 98 -33.61259 1.00000 -33.61259 1.00000
+ 99 -33.60918 1.00000 -33.60918 1.00000
+ 100 -33.60792 1.00000 -33.60792 1.00000
+ 101 -33.60622 1.00000 -33.60622 1.00000
+ 102 -33.60460 1.00000 -33.60460 1.00000
+ 103 -33.60217 1.00000 -33.60217 1.00000
+ 104 -33.60165 1.00000 -33.60165 1.00000
+ 105 -33.59847 1.00000 -33.59847 1.00000
+ 106 -33.59559 1.00000 -33.59559 1.00000
+ 107 -33.59446 1.00000 -33.59446 1.00000
+ 108 -33.59361 1.00000 -33.59361 1.00000
+ 109 -33.59158 1.00000 -33.59158 1.00000
+ 110 -33.58702 1.00000 -33.58702 1.00000
+ 111 -33.58662 1.00000 -33.58662 1.00000
+ 112 -33.58150 1.00000 -33.58150 1.00000
+ 113 -33.57883 1.00000 -33.57883 1.00000
+ 114 -33.57698 1.00000 -33.57698 1.00000
+ 115 -33.56618 1.00000 -33.56618 1.00000
+ 116 -33.56558 1.00000 -33.56558 1.00000
+ 117 -33.55814 1.00000 -33.55814 1.00000
+ 118 -33.55755 1.00000 -33.55755 1.00000
+ 119 -33.55426 1.00000 -33.55426 1.00000
+ 120 -33.55223 1.00000 -33.55223 1.00000
+ 121 -33.54377 1.00000 -33.54377 1.00000
+ 122 -33.53896 1.00000 -33.53896 1.00000
+ 123 -33.53543 1.00000 -33.53543 1.00000
+ 124 -33.53420 1.00000 -33.53420 1.00000
+ 125 -33.53236 1.00000 -33.53236 1.00000
+ 126 -33.52254 1.00000 -33.52254 1.00000
+ 127 -33.52029 1.00000 -33.52029 1.00000
+ 128 -33.51514 1.00000 -33.51514 1.00000
+ 129 -33.51253 1.00000 -33.51253 1.00000
+ 130 -33.50816 1.00000 -33.50816 1.00000
+ 131 -33.50369 1.00000 -33.50369 1.00000
+ 132 -33.49549 1.00000 -33.49549 1.00000
+ 133 -33.49123 1.00000 -33.49123 1.00000
+ 134 -33.48802 1.00000 -33.48802 1.00000
+ 135 -33.48435 1.00000 -33.48435 1.00000
+ 136 -33.48305 1.00000 -33.48305 1.00000
+ 137 -33.47562 1.00000 -33.47562 1.00000
+ 138 -33.47477 1.00000 -33.47477 1.00000
+ 139 -33.47239 1.00000 -33.47239 1.00000
+ 140 -33.46613 1.00000 -33.46613 1.00000
+ 141 -33.46555 1.00000 -33.46555 1.00000
+ 142 -33.46375 1.00000 -33.46375 1.00000
+ 143 -33.46105 1.00000 -33.46105 1.00000
+ 144 -33.45843 1.00000 -33.45843 1.00000
+ 145 -33.45687 1.00000 -33.45687 1.00000
+ 146 -33.45308 1.00000 -33.45308 1.00000
+ 147 -33.44653 1.00000 -33.44653 1.00000
+ 148 -33.44567 1.00000 -33.44567 1.00000
+ 149 -33.44406 1.00000 -33.44406 1.00000
+ 150 -33.42932 1.00000 -33.42932 1.00000
+ 151 -33.42584 1.00000 -33.42584 1.00000
+ 152 -33.41387 1.00000 -33.41387 1.00000
+ 153 -33.40373 1.00000 -33.40373 1.00000
+ 154 -33.39968 1.00000 -33.39968 1.00000
+ 155 -33.38881 1.00000 -33.38881 1.00000
+ 156 -33.38707 1.00000 -33.38707 1.00000
+ 157 -33.38627 1.00000 -33.38627 1.00000
+ 158 -33.36631 1.00000 -33.36631 1.00000
+ 159 -33.36499 1.00000 -33.36499 1.00000
+ 160 -33.35142 1.00000 -33.35142 1.00000
+ 161 -33.33886 1.00000 -33.33886 1.00000
+ 162 -33.33310 1.00000 -33.33310 1.00000
+ 163 -33.33018 1.00000 -33.33018 1.00000
+ 164 -33.32444 1.00000 -33.32444 1.00000
+ 165 -33.32380 1.00000 -33.32380 1.00000
+ 166 -33.31714 1.00000 -33.31714 1.00000
+ 167 -33.31245 1.00000 -33.31245 1.00000
+ 168 -33.30966 1.00000 -33.30966 1.00000
+ 169 -33.28476 1.00000 -33.28476 1.00000
+ 170 -33.28212 1.00000 -33.28212 1.00000
+ 171 -33.27636 1.00000 -33.27636 1.00000
+ 172 -33.27127 1.00000 -33.27127 1.00000
+ 173 -33.27021 1.00000 -33.27021 1.00000
+ 174 -33.26613 1.00000 -33.26613 1.00000
+ 175 -33.25504 1.00000 -33.25504 1.00000
+ 176 -33.24895 1.00000 -33.24895 1.00000
+ 177 -33.20797 1.00000 -33.20797 1.00000
+ 178 -33.20360 1.00000 -33.20360 1.00000
+ 179 -33.20042 1.00000 -33.20042 1.00000
+ 180 -33.08612 1.00000 -33.08612 1.00000
+ 181 -33.05974 1.00000 -33.05974 1.00000
+ 182 -33.05443 1.00000 -33.05443 1.00000
+ 183 -33.03677 1.00000 -33.03677 1.00000
+ 184 -33.03258 1.00000 -33.03258 1.00000
+ 185 -33.02309 1.00000 -33.02309 1.00000
+ 186 -33.01586 1.00000 -33.01586 1.00000
+ 187 -32.99043 1.00000 -32.99043 1.00000
+ 188 -32.97440 1.00000 -32.97440 1.00000
+ 189 -32.97265 1.00000 -32.97265 1.00000
+ 190 -32.94447 1.00000 -32.94447 1.00000
+ 191 -32.91440 1.00000 -32.91440 1.00000
+ 192 -14.46494 1.00000 -14.46494 1.00000
+ 193 -13.99763 1.00000 -13.99763 1.00000
+ 194 -13.96160 1.00000 -13.96160 1.00000
+ 195 -13.95987 1.00000 -13.95987 1.00000
+ 196 -13.92156 1.00000 -13.92156 1.00000
+ 197 -13.91838 1.00000 -13.91838 1.00000
+ 198 -13.89432 1.00000 -13.89432 1.00000
+ 199 -13.81480 1.00000 -13.81480 1.00000
+ 200 -13.78072 1.00000 -13.78072 1.00000
+ 201 -13.76087 1.00000 -13.76087 1.00000
+ 202 -13.72767 1.00000 -13.72767 1.00000
+ 203 -13.68251 1.00000 -13.68251 1.00000
+ 204 -13.63486 1.00000 -13.63486 1.00000
+ 205 -13.59582 1.00000 -13.59582 1.00000
+ 206 -13.57839 1.00000 -13.57839 1.00000
+ 207 -13.53392 1.00000 -13.53392 1.00000
+ 208 -13.52402 1.00000 -13.52402 1.00000
+ 209 -13.49385 1.00000 -13.49385 1.00000
+ 210 -13.47137 1.00000 -13.47137 1.00000
+ 211 -13.44394 1.00000 -13.44394 1.00000
+ 212 -13.42518 1.00000 -13.42518 1.00000
+ 213 -13.42404 1.00000 -13.42404 1.00000
+ 214 -13.41600 1.00000 -13.41600 1.00000
+ 215 -13.41276 1.00000 -13.41276 1.00000
+ 216 -13.39982 1.00000 -13.39982 1.00000
+ 217 -13.37549 1.00000 -13.37549 1.00000
+ 218 -13.36842 1.00000 -13.36842 1.00000
+ 219 -13.35365 1.00000 -13.35365 1.00000
+ 220 -13.34903 1.00000 -13.34903 1.00000
+ 221 -13.33502 1.00000 -13.33502 1.00000
+ 222 -13.32125 1.00000 -13.32125 1.00000
+ 223 -13.30466 1.00000 -13.30466 1.00000
+ 224 -13.30444 1.00000 -13.30444 1.00000
+ 225 -13.28181 1.00000 -13.28181 1.00000
+ 226 -13.26655 1.00000 -13.26655 1.00000
+ 227 -13.21628 1.00000 -13.21628 1.00000
+ 228 -13.21369 1.00000 -13.21369 1.00000
+ 229 -13.21035 1.00000 -13.21035 1.00000
+ 230 -13.20751 1.00000 -13.20751 1.00000
+ 231 -13.17894 1.00000 -13.17894 1.00000
+ 232 -13.12138 1.00000 -13.12138 1.00000
+ 233 -13.11420 1.00000 -13.11420 1.00000
+ 234 -13.11248 1.00000 -13.11248 1.00000
+ 235 -13.07530 1.00000 -13.07530 1.00000
+ 236 -12.61064 1.00000 -12.61064 1.00000
+ 237 -12.28842 1.00000 -12.28842 1.00000
+ 238 -12.21061 1.00000 -12.21061 1.00000
+ 239 -12.19131 1.00000 -12.19131 1.00000
+ 240 -11.07559 1.00000 -11.07559 1.00000
+ 241 0.37691 1.00000 0.37691 1.00000
+ 242 0.38410 1.00000 0.38410 1.00000
+ 243 0.38443 1.00000 0.38443 1.00000
+ 244 0.40034 1.00000 0.40034 1.00000
+ 245 0.84077 1.00000 0.84077 1.00000
+ 246 0.86725 1.00000 0.86725 1.00000
+ 247 0.95210 1.00000 0.95210 1.00000
+ 248 1.19549 1.00000 1.19549 1.00000
+ 249 1.27516 1.00000 1.27516 1.00000
+ 250 1.28159 1.00000 1.28159 1.00000
+ 251 1.31191 1.00000 1.31191 1.00000
+ 252 1.36344 1.00000 1.36344 1.00000
+ 253 1.39082 1.00000 1.39082 1.00000
+ 254 1.42689 1.00000 1.42689 1.00000
+ 255 1.43480 1.00000 1.43480 1.00000
+ 256 1.44548 1.00000 1.44548 1.00000
+ 257 1.47975 1.00000 1.47975 1.00000
+ 258 1.49550 1.00000 1.49550 1.00000
+ 259 1.50989 1.00000 1.50989 1.00000
+ 260 1.51303 1.00000 1.51303 1.00000
+ 261 1.52838 1.00000 1.52838 1.00000
+ 262 1.57110 1.00000 1.57110 1.00000
+ 263 1.58127 1.00000 1.58127 1.00000
+ 264 1.61862 1.00000 1.61862 1.00000
+ 265 1.65313 1.00000 1.65313 1.00000
+ 266 1.67712 1.00000 1.67712 1.00000
+ 267 1.68414 1.00000 1.68414 1.00000
+ 268 1.73550 1.00000 1.73550 1.00000
+ 269 1.74661 1.00000 1.74661 1.00000
+ 270 1.82437 1.00000 1.82437 1.00000
+ 271 1.84229 1.00000 1.84229 1.00000
+ 272 1.86368 1.00000 1.86368 1.00000
+ 273 1.87412 1.00000 1.87412 1.00000
+ 274 1.98211 1.00000 1.98211 1.00000
+ 275 2.05136 1.00000 2.05136 1.00000
+ 276 2.06625 1.00000 2.06625 1.00000
+ 277 2.09575 1.00000 2.09575 1.00000
+ 278 2.17183 1.00000 2.17183 1.00000
+ 279 2.18951 1.00000 2.18951 1.00000
+ 280 2.25420 1.00000 2.25420 1.00000
+ 281 2.35817 1.00000 2.35817 1.00000
+ 282 2.39703 1.00000 2.39703 1.00000
+ 283 2.41649 1.00000 2.41649 1.00000
+ 284 2.44632 1.00000 2.44632 1.00000
+ 285 2.47073 1.00000 2.47073 1.00000
+ 286 2.50494 1.00000 2.50494 1.00000
+ 287 2.56019 1.00000 2.56019 1.00000
+ 288 2.57192 1.00000 2.57192 1.00000
+ 289 2.62934 1.00000 2.62934 1.00000
+ 290 2.64744 1.00000 2.64744 1.00000
+ 291 2.66295 1.00000 2.66295 1.00000
+ 292 2.67081 1.00000 2.67081 1.00000
+ 293 2.71486 1.00000 2.71486 1.00000
+ 294 2.80714 1.00000 2.80714 1.00000
+ 295 2.82130 1.00000 2.82130 1.00000
+ 296 2.90207 1.00000 2.90207 1.00000
+ 297 2.91387 1.00000 2.91387 1.00000
+ 298 3.00297 1.00000 3.00297 1.00000
+ 299 3.09427 1.00000 3.09427 1.00000
+ 300 3.10911 1.00000 3.10911 1.00000
+ 301 3.17952 1.00000 3.17952 1.00000
+ 302 3.25715 1.00000 3.25715 1.00000
+ 303 3.25828 1.00000 3.25828 1.00000
+ 304 3.34728 1.00000 3.34728 1.00000
+ 305 3.42878 1.00000 3.42878 1.00000
+ 306 3.47965 1.00000 3.47965 1.00000
+ 307 3.52853 1.00000 3.52853 1.00000
+ 308 3.55960 1.00000 3.55960 1.00000
+ 309 3.59769 1.00000 3.59769 1.00000
+ 310 3.64327 1.00000 3.64327 1.00000
+ 311 3.92508 1.00000 3.92508 1.00000
+ 312 3.96372 1.00000 3.96372 1.00000
+ 313 3.97492 1.00000 3.97492 1.00000
+ 314 3.99874 1.00000 3.99874 1.00000
+ 315 3.99925 1.00000 3.99925 1.00000
+ 316 4.03772 1.00000 4.03772 1.00000
+ 317 4.03932 1.00000 4.03932 1.00000
+ 318 4.05785 1.00000 4.05785 1.00000
+ 319 4.07156 1.00000 4.07156 1.00000
+ 320 4.10036 1.00000 4.10036 1.00000
+ 321 4.11494 1.00000 4.11494 1.00000
+ 322 4.14069 1.00000 4.14069 1.00000
+ 323 4.16864 1.00000 4.16864 1.00000
+ 324 4.19606 1.00000 4.19606 1.00000
+ 325 4.21036 1.00000 4.21036 1.00000
+ 326 4.21563 1.00000 4.21563 1.00000
+ 327 4.23879 1.00000 4.23879 1.00000
+ 328 4.25712 1.00000 4.25712 1.00000
+ 329 4.27968 1.00000 4.27968 1.00000
+ 330 4.29510 1.00000 4.29510 1.00000
+ 331 4.29619 1.00000 4.29619 1.00000
+ 332 4.31997 1.00000 4.31997 1.00000
+ 333 4.32160 1.00000 4.32160 1.00000
+ 334 4.32298 1.00000 4.32298 1.00000
+ 335 4.36864 1.00000 4.36864 1.00000
+ 336 4.37402 1.00000 4.37402 1.00000
+ 337 4.39793 1.00000 4.39793 1.00000
+ 338 4.41199 1.00000 4.41199 1.00000
+ 339 4.44610 1.00000 4.44610 1.00000
+ 340 4.46610 1.00000 4.46610 1.00000
+ 341 4.49527 1.00000 4.49527 1.00000
+ 342 4.50080 1.00000 4.50080 1.00000
+ 343 4.52088 1.00000 4.52088 1.00000
+ 344 4.53422 1.00000 4.53422 1.00000
+ 345 4.54334 1.00000 4.54334 1.00000
+ 346 4.55875 1.00000 4.55875 1.00000
+ 347 4.56216 1.00000 4.56216 1.00000
+ 348 4.58494 1.00000 4.58494 1.00000
+ 349 4.58755 1.00000 4.58755 1.00000
+ 350 4.62265 1.00000 4.62265 1.00000
+ 351 4.62691 1.00000 4.62691 1.00000
+ 352 4.65395 1.00000 4.65395 1.00000
+ 353 4.66725 1.00000 4.66725 1.00000
+ 354 4.69565 1.00000 4.69565 1.00000
+ 355 4.70261 1.00000 4.70261 1.00000
+ 356 4.74584 1.00000 4.74584 1.00000
+ 357 4.76493 1.00000 4.76493 1.00000
+ 358 4.78202 1.00000 4.78202 1.00000
+ 359 4.80572 1.00000 4.80572 1.00000
+ 360 4.81020 1.00000 4.81020 1.00000
+ 361 4.84016 1.00000 4.84016 1.00000
+ 362 4.85989 1.00000 4.85989 1.00000
+ 363 4.86344 1.00000 4.86344 1.00000
+ 364 4.86829 1.00000 4.86829 1.00000
+ 365 4.90025 1.00000 4.90025 1.00000
+ 366 4.96765 1.00000 4.96765 1.00000
+ 367 4.99617 1.00000 4.99617 1.00000
+ 368 5.02447 1.00000 5.02447 1.00000
+ 369 5.06914 1.00000 5.06914 1.00000
+ 370 5.07183 1.00000 5.07183 1.00000
+ 371 5.10295 1.00000 5.10295 1.00000
+ 372 5.14385 1.00000 5.14385 1.00000
+ 373 5.18995 1.00000 5.18995 1.00000
+ 374 5.23818 1.00000 5.23818 1.00000
+ 375 5.27038 1.00000 5.27038 1.00000
+ 376 5.27174 1.00000 5.27174 1.00000
+ 377 5.33696 1.00000 5.33696 1.00000
+ 378 5.42047 1.00000 5.42047 1.00000
+ 379 5.46217 1.00000 5.46217 1.00000
+ 380 5.59132 1.00000 5.59132 1.00000
+ 381 5.59793 1.00000 5.59793 1.00000
+ 382 5.64730 1.00000 5.64730 1.00000
+ 383 5.65645 1.00000 5.65645 1.00000
+ 384 5.73064 1.00000 5.73064 1.00000
+ 385 7.43103 0.99993 7.43103 0.99993
+ 386 7.56196 0.99973 7.56196 0.99973
+ 387 7.88979 0.99288 7.88979 0.99288
+ 388 8.87257 0.00746 8.87257 0.00746
+ 389 11.72441 0.00000 11.72441 0.00000
+ 390 11.91576 0.00000 11.91576 0.00000
+ 391 12.43981 0.00000 12.43981 0.00000
+ 392 12.53039 0.00000 12.53039 0.00000
+ 393 12.54604 0.00000 12.54604 0.00000
+ 394 12.56378 0.00000 12.56378 0.00000
+ 395 12.60654 0.00000 12.60654 0.00000
+ 396 12.61331 0.00000 12.61331 0.00000
+ 397 12.66597 0.00000 12.66597 0.00000
+ 398 12.75988 0.00000 12.75988 0.00000
+ 399 12.78716 0.00000 12.78716 0.00000
+ 400 12.95599 0.00000 12.95599 0.00000
+ 401 13.13710 0.00000 13.13710 0.00000
+ 402 13.22207 0.00000 13.22207 0.00000
+ 403 13.23142 0.00000 13.23142 0.00000
+ 404 13.38280 0.00000 13.38280 0.00000
+ 405 13.94974 0.00000 13.94974 0.00000
+ 406 14.05409 0.00000 14.05409 0.00000
+ 407 14.08945 0.00000 14.08945 0.00000
+ 408 14.13458 0.00000 14.13458 0.00000
+ 409 14.19382 0.00000 14.19382 0.00000
+ 410 14.22745 0.00000 14.22745 0.00000
+ 411 14.36703 0.00000 14.36703 0.00000
+ 412 14.45953 0.00000 14.45953 0.00000
+ 413 14.51940 0.00000 14.51940 0.00000
+ 414 14.57024 0.00000 14.57024 0.00000
+ 415 14.62081 0.00000 14.62081 0.00000
+ 416 14.62561 0.00000 14.62561 0.00000
+ 417 14.78352 0.00000 14.78352 0.00000
+ 418 14.87809 0.00000 14.87809 0.00000
+ 419 14.95112 0.00000 14.95112 0.00000
+ 420 15.03710 0.00000 15.03710 0.00000
+ 421 15.04066 0.00000 15.04066 0.00000
+ 422 15.08475 0.00000 15.08475 0.00000
+ 423 15.16727 0.00000 15.16727 0.00000
+ 424 15.18486 0.00000 15.18486 0.00000
+ 425 15.28223 0.00000 15.28223 0.00000
+ 426 15.32621 0.00000 15.32621 0.00000
+ 427 15.37464 0.00000 15.37464 0.00000
+ 428 15.43549 0.00000 15.43549 0.00000
+ 429 15.49798 0.00000 15.49798 0.00000
+ 430 15.55853 0.00000 15.55853 0.00000
+ 431 15.64255 0.00000 15.64255 0.00000
+ 432 15.70989 0.00000 15.70989 0.00000
+ 433 15.75196 0.00000 15.75196 0.00000
+ 434 15.78339 0.00000 15.78339 0.00000
+ 435 15.83353 0.00000 15.83353 0.00000
+ 436 15.90854 0.00000 15.90854 0.00000
+ 437 15.93146 0.00000 15.93146 0.00000
+ 438 15.98026 0.00000 15.98026 0.00000
+ 439 16.21975 0.00000 16.21975 0.00000
+ 440 16.36017 0.00000 16.36017 0.00000
+ 441 16.39248 0.00000 16.39248 0.00000
+ 442 16.43265 0.00000 16.43265 0.00000
+ 443 16.50252 0.00000 16.50252 0.00000
+ 444 16.50421 0.00000 16.50421 0.00000
+ 445 16.56972 0.00000 16.56972 0.00000
+ 446 16.67498 0.00000 16.67498 0.00000
+ 447 16.70205 0.00000 16.70205 0.00000
+ 448 16.72291 0.00000 16.72291 0.00000
+ 449 16.79246 0.00000 16.79246 0.00000
+ 450 16.80501 0.00000 16.80501 0.00000
+ 451 16.82027 0.00000 16.82027 0.00000
+ 452 16.83604 0.00000 16.83604 0.00000
+ 453 16.98184 0.00000 16.98184 0.00000
+ 454 17.04723 0.00000 17.04723 0.00000
+ 455 17.05028 0.00000 17.05028 0.00000
+ 456 17.08647 0.00000 17.08647 0.00000
+ 457 17.11238 0.00000 17.11238 0.00000
+ 458 17.15310 0.00000 17.15310 0.00000
+ 459 17.19770 0.00000 17.19770 0.00000
+ 460 17.25035 0.00000 17.25035 0.00000
+ 461 17.26638 0.00000 17.26638 0.00000
+ 462 17.27635 0.00000 17.27635 0.00000
+ 463 17.32410 0.00000 17.32410 0.00000
+ 464 17.34825 0.00000 17.34825 0.00000
+ 465 17.36269 0.00000 17.36269 0.00000
+ 466 17.44064 0.00000 17.44064 0.00000
+ 467 17.47461 0.00000 17.47461 0.00000
+ 468 17.53459 0.00000 17.53459 0.00000
+ 469 17.58846 0.00000 17.58846 0.00000
+
+Fermi level: 8.38355
+
+Gap: 0.983 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00420 0.03059 -0.01340
+ 1 Mg 0.00426 -0.02621 0.03414
+ 2 Mg -0.02132 -0.03672 -0.03272
+ 3 Mg -0.01264 -0.01485 0.02501
+ 4 Mg 0.02188 0.03713 0.00661
+ 5 Mg -0.01878 -0.00558 0.06930
+ 6 Mg -0.02737 0.03674 -0.03096
+ 7 Mg -0.01482 0.00964 0.01120
+ 8 Mg 0.00013 0.00665 0.01819
+ 9 Mg -0.06414 0.02811 0.01505
+ 10 Mg 0.02912 0.02121 0.01612
+ 11 Mg -0.00472 0.02140 -0.00343
+ 12 Mg -0.01978 -0.08743 0.05754
+ 13 Mg 0.00892 -0.02039 -0.03443
+ 14 Mg -0.01537 0.03104 0.02731
+ 15 Mg -0.01470 0.06904 -0.00281
+ 16 Mg -0.06333 0.00725 0.01786
+ 17 Mg 0.00495 0.01591 0.00241
+ 18 Mg 0.01245 0.01361 -0.00408
+ 19 Mg -0.01825 -0.02197 -0.03975
+ 20 Mg 0.03965 0.04718 -0.03982
+ 21 Mg -0.01685 0.06155 -0.00802
+ 22 Mg 0.00150 0.04260 -0.06352
+ 23 Mg 0.03179 -0.01560 -0.00133
+ 24 Mg 0.08110 -0.06813 0.00388
+ 25 Mg -0.01600 0.00410 -0.02054
+ 26 Mg 0.00315 0.00862 0.04868
+ 27 Mg 0.06319 0.00837 0.02330
+ 28 Mg 0.04540 0.02778 -0.04142
+ 29 Mg 0.03016 -0.02170 0.01797
+ 30 Mg 0.00929 0.00929 0.01358
+ 31 Mg 0.00264 0.00501 -0.02632
+ 32 Mg -0.03888 -0.01824 -0.01771
+ 33 Mg -0.00401 0.01646 0.03667
+ 34 Mg -0.06725 0.02783 -0.02479
+ 35 Mg 0.03311 -0.00619 -0.00032
+ 36 Mg -0.02812 -0.02597 -0.01509
+ 37 Mg -0.01714 -0.02583 0.00493
+ 38 Mg -0.02600 0.02545 0.00215
+ 39 Mg 0.03365 0.01604 0.03093
+ 40 Mg -0.02357 0.00060 -0.01322
+ 41 Mg -0.00898 0.01203 0.01019
+ 42 Mg -0.00796 -0.03130 -0.04255
+ 43 Mg 0.01007 -0.01112 -0.04520
+ 44 Mg 0.01706 -0.02045 -0.01735
+ 45 Mg -0.01396 -0.02301 0.02110
+ 46 Mg -0.02671 0.06501 -0.02477
+ 47 Mg -0.01668 -0.02292 -0.04025
+ 48 O 0.01683 -0.04688 0.01992
+ 49 O 0.02989 -0.00799 0.00371
+ 50 O 0.00236 -0.03725 -0.00149
+ 51 O -0.00462 0.02758 0.00389
+ 52 O 0.01594 0.01980 0.00801
+ 53 O 0.02023 -0.05900 -0.02811
+ 54 O -0.00584 0.00493 0.00853
+ 55 O -0.00440 0.02261 0.00565
+ 56 O 0.00423 0.03017 -0.01625
+ 57 O -0.02725 -0.03250 0.00755
+ 58 O -0.01002 0.07776 -0.04483
+ 59 O 0.01491 0.01064 0.00410
+ 60 O 0.03258 0.01912 0.06390
+ 61 O 0.03439 -0.03221 0.04776
+ 62 O -0.02369 0.00146 0.00344
+ 63 O -0.02174 -0.07015 -0.00238
+ 64 O 0.00305 -0.00693 0.00182
+ 65 O -0.01987 0.01386 -0.00187
+ 66 O -0.02896 -0.01754 0.02667
+ 67 O -0.02174 0.02344 -0.00083
+ 68 O 0.01091 0.03274 0.03072
+ 69 O -0.04557 0.07148 -0.02250
+ 70 O 0.02625 -0.03046 0.04306
+ 71 O 0.01124 -0.01956 0.01319
+ 72 O 0.01148 -0.00721 0.01552
+ 73 O 0.02774 -0.03251 0.05455
+ 74 O -0.01289 0.09961 0.01193
+ 75 O 0.01410 -0.00005 0.00144
+ 76 O 0.00774 0.00876 0.00421
+ 77 O -0.00125 0.01779 -0.01133
+ 78 O 0.00332 -0.03661 -0.00597
+ 79 O 0.02676 -0.02350 -0.02026
+ 80 O -0.00235 -0.01609 -0.03074
+ 81 O 0.00432 0.00724 0.00935
+ 82 O -0.00349 0.00336 0.01811
+ 83 O 0.01356 -0.02021 0.01125
+ 84 O -0.00756 0.01609 0.02037
+ 85 O 0.01267 0.00595 -0.01196
+ 86 O -0.05010 0.01452 -0.03810
+ 87 O -0.01179 -0.01578 0.02685
+ 88 O -0.00690 -0.00901 0.01581
+ 89 O -0.02436 -0.01940 -0.02049
+ 90 O 0.03974 -0.00789 -0.00806
+ 91 O -0.00106 0.02791 0.00079
+ 92 O 0.00736 0.00743 0.00879
+ 93 O -0.01330 0.01959 -0.06050
+ 94 O 0.00918 -0.00998 0.01336
+ 95 O -0.01778 0.00182 -0.03073
+ 96 O 0.02503 -0.01151 0.03814
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMO MgOOMg
+ MgO Mg MggO Mg
+ O MO O O OMOO
+ OMgMg O MOMgMg Mg O
+ OMg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.299134 0.185082 7.875297 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.627898 -2.116094 7.123030 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.151994 5.294084 7.786689 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.420199 2.925951 7.064700 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.906790 0.081981 7.892457 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.705233 0.562630 6.425558 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.589116 -2.255177 7.119287 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.045195 -1.838719 5.699915 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.674166 -1.265882 4.295364 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.028011 5.188713 7.822419 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.650929 5.672588 6.358737 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.812453 2.819048 7.267344 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.712181 3.203737 5.717014 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.835805 3.837117 4.280461 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.479558 0.515743 6.472436 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.950465 0.775004 5.081278 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.675119 1.434454 3.600862 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.115626 -1.747867 5.701036 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625857 -1.388657 4.224866 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006638 -0.785012 2.868468 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.569017 5.617492 6.420426 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.074533 6.081090 4.846514 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.734011 6.692231 3.519721 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.256488 3.321636 5.731528 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.693741 3.608831 4.389927 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.927598 4.431241 2.796045 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.997615 1.047582 5.011301 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.445174 1.431335 3.582398 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.871697 1.863246 2.194364 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.169123 -0.798406 2.819051 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.632562 -0.370244 1.365896 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.009956 0.046330 -0.008432 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.076033 6.106056 4.967289 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.569571 6.555149 3.476827 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 0.001094 7.156432 2.009227 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.233631 4.217628 2.838142 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.725434 4.716898 1.410106 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.802118 5.135654 0.043634 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.039638 1.932934 2.167872 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.456882 2.360739 0.721455 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.719441 -0.390031 1.418550 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.180413 0.007697 -0.026228 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.100019 7.025707 2.126794 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.604374 7.431694 0.641098 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.864242 4.687447 1.503044 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.346938 5.079699 -0.010386 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.626411 2.324853 0.777385 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.703062 7.490723 0.687043 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.031019 4.270703 4.371049 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.308133 -0.160383 4.652641 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.226201 7.751563 3.894565 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.374425 4.887040 4.604360 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.124641 2.625947 3.941933 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.963753 -0.304465 4.724401 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.864167 0.359590 3.225496 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.917613 7.772585 3.841698 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.793053 8.260146 2.466201 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.311701 8.619986 1.016668 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.133520 5.244800 4.553860 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.826858 5.418424 3.180744 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.139639 2.031612 3.994466 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.753126 3.072145 2.535673 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.190902 3.496256 1.105013 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.885738 0.174399 3.150570 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.883191 0.727109 1.738967 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.912306 1.160771 0.386293 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.840223 8.276151 2.363379 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.875931 8.707216 1.005888 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.717722 6.450137 8.196775 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.922320 5.763980 2.866237 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.773898 5.986603 1.742256 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.014875 6.240059 0.489635 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.571600 3.023761 2.500855 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.017201 3.507157 1.113449 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.650068 1.240559 8.295945 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.361920 0.802561 1.748861 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.721012 1.231884 0.371286 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.295911 -1.026042 7.522138 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.431914 6.457480 8.123907 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.237407 6.864131 6.750011 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.717141 7.189488 5.316364 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.473084 5.836435 1.671732 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.921354 6.335960 0.197937 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.545417 4.079802 7.549184 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.548890 1.329448 8.179734 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.162116 1.749550 6.815226 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.621979 2.035792 5.460511 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.843349 -1.028969 7.497555 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.523641 -0.530235 6.101021 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.864352 6.754385 6.740079 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.640831 7.350989 5.387407 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.693298 4.029701 7.406014 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.418899 4.503622 6.025217 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.106997 1.612696 6.847859 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.570402 2.156688 5.338860 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.777322 -0.747272 6.107198 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.084010 4.357773 6.413259 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:23:53 100.669448 -3.96 -0.0000
+iter: 2 18:23:58 100.669249 -4.98 -3.81 -0.0000
+iter: 3 18:24:03 100.669208c -6.01 -3.82 -0.0000
+iter: 4 18:24:09 100.668955c -5.82 -3.85 +0.0000
+iter: 5 18:24:14 100.668914c -6.26 -4.19c +0.0000
+iter: 6 18:24:19 100.669128c -6.94 -4.46c +0.0000
+iter: 7 18:24:25 100.669048c -7.93c -4.73c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-9.801574, -6.169482, 4.247511) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1194.009804
+Potential: +1838.688402
+External: +0.000000
+XC: -553.117160
+Entropy (-ST): -0.019109
+Local: +9.117165
+SIC: +0.000000
+--------------------------
+Free energy: +100.659494
+Extrapolated: +100.669048
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.07129 1.00000 -67.07129 1.00000
+ 1 -67.02527 1.00000 -67.02527 1.00000
+ 2 -67.02128 1.00000 -67.02128 1.00000
+ 3 -67.02004 1.00000 -67.02004 1.00000
+ 4 -67.01933 1.00000 -67.01933 1.00000
+ 5 -67.00042 1.00000 -67.00042 1.00000
+ 6 -66.99827 1.00000 -66.99827 1.00000
+ 7 -66.98886 1.00000 -66.98886 1.00000
+ 8 -66.98856 1.00000 -66.98856 1.00000
+ 9 -66.97953 1.00000 -66.97953 1.00000
+ 10 -66.97844 1.00000 -66.97844 1.00000
+ 11 -66.97208 1.00000 -66.97208 1.00000
+ 12 -66.96556 1.00000 -66.96556 1.00000
+ 13 -66.93490 1.00000 -66.93490 1.00000
+ 14 -66.93424 1.00000 -66.93424 1.00000
+ 15 -66.88380 1.00000 -66.88380 1.00000
+ 16 -66.88314 1.00000 -66.88314 1.00000
+ 17 -66.87379 1.00000 -66.87379 1.00000
+ 18 -66.86561 1.00000 -66.86561 1.00000
+ 19 -66.85791 1.00000 -66.85791 1.00000
+ 20 -66.85054 1.00000 -66.85054 1.00000
+ 21 -66.84809 1.00000 -66.84809 1.00000
+ 22 -66.84553 1.00000 -66.84553 1.00000
+ 23 -66.81471 1.00000 -66.81471 1.00000
+ 24 -66.80438 1.00000 -66.80438 1.00000
+ 25 -66.80185 1.00000 -66.80185 1.00000
+ 26 -66.78186 1.00000 -66.78186 1.00000
+ 27 -66.77790 1.00000 -66.77790 1.00000
+ 28 -66.74657 1.00000 -66.74657 1.00000
+ 29 -66.74170 1.00000 -66.74170 1.00000
+ 30 -66.73697 1.00000 -66.73697 1.00000
+ 31 -66.73568 1.00000 -66.73568 1.00000
+ 32 -66.70770 1.00000 -66.70770 1.00000
+ 33 -66.70357 1.00000 -66.70357 1.00000
+ 34 -66.69994 1.00000 -66.69994 1.00000
+ 35 -66.69891 1.00000 -66.69891 1.00000
+ 36 -66.62850 1.00000 -66.62850 1.00000
+ 37 -66.62703 1.00000 -66.62703 1.00000
+ 38 -66.58920 1.00000 -66.58920 1.00000
+ 39 -66.58754 1.00000 -66.58754 1.00000
+ 40 -66.56462 1.00000 -66.56462 1.00000
+ 41 -66.51279 1.00000 -66.51279 1.00000
+ 42 -66.50595 1.00000 -66.50595 1.00000
+ 43 -66.50497 1.00000 -66.50497 1.00000
+ 44 -66.30128 1.00000 -66.30128 1.00000
+ 45 -66.27996 1.00000 -66.27996 1.00000
+ 46 -66.27286 1.00000 -66.27286 1.00000
+ 47 -66.22040 1.00000 -66.22040 1.00000
+ 48 -33.83036 1.00000 -33.83036 1.00000
+ 49 -33.80063 1.00000 -33.80063 1.00000
+ 50 -33.79873 1.00000 -33.79873 1.00000
+ 51 -33.78896 1.00000 -33.78896 1.00000
+ 52 -33.78307 1.00000 -33.78307 1.00000
+ 53 -33.78093 1.00000 -33.78093 1.00000
+ 54 -33.77981 1.00000 -33.77981 1.00000
+ 55 -33.76957 1.00000 -33.76957 1.00000
+ 56 -33.76546 1.00000 -33.76546 1.00000
+ 57 -33.75973 1.00000 -33.75973 1.00000
+ 58 -33.75464 1.00000 -33.75464 1.00000
+ 59 -33.75410 1.00000 -33.75410 1.00000
+ 60 -33.75179 1.00000 -33.75179 1.00000
+ 61 -33.75103 1.00000 -33.75103 1.00000
+ 62 -33.75024 1.00000 -33.75024 1.00000
+ 63 -33.74903 1.00000 -33.74903 1.00000
+ 64 -33.74754 1.00000 -33.74754 1.00000
+ 65 -33.74644 1.00000 -33.74644 1.00000
+ 66 -33.74072 1.00000 -33.74072 1.00000
+ 67 -33.73750 1.00000 -33.73750 1.00000
+ 68 -33.73608 1.00000 -33.73608 1.00000
+ 69 -33.73485 1.00000 -33.73485 1.00000
+ 70 -33.72922 1.00000 -33.72922 1.00000
+ 71 -33.72760 1.00000 -33.72760 1.00000
+ 72 -33.72354 1.00000 -33.72354 1.00000
+ 73 -33.72145 1.00000 -33.72145 1.00000
+ 74 -33.72076 1.00000 -33.72076 1.00000
+ 75 -33.71767 1.00000 -33.71767 1.00000
+ 76 -33.71546 1.00000 -33.71546 1.00000
+ 77 -33.71144 1.00000 -33.71144 1.00000
+ 78 -33.71081 1.00000 -33.71081 1.00000
+ 79 -33.70801 1.00000 -33.70801 1.00000
+ 80 -33.70455 1.00000 -33.70455 1.00000
+ 81 -33.70417 1.00000 -33.70417 1.00000
+ 82 -33.70112 1.00000 -33.70112 1.00000
+ 83 -33.69848 1.00000 -33.69848 1.00000
+ 84 -33.69223 1.00000 -33.69223 1.00000
+ 85 -33.69055 1.00000 -33.69055 1.00000
+ 86 -33.68342 1.00000 -33.68342 1.00000
+ 87 -33.67352 1.00000 -33.67352 1.00000
+ 88 -33.67300 1.00000 -33.67300 1.00000
+ 89 -33.66757 1.00000 -33.66757 1.00000
+ 90 -33.66659 1.00000 -33.66659 1.00000
+ 91 -33.66108 1.00000 -33.66108 1.00000
+ 92 -33.65588 1.00000 -33.65588 1.00000
+ 93 -33.63584 1.00000 -33.63584 1.00000
+ 94 -33.63503 1.00000 -33.63503 1.00000
+ 95 -33.62595 1.00000 -33.62595 1.00000
+ 96 -33.61868 1.00000 -33.61868 1.00000
+ 97 -33.61568 1.00000 -33.61568 1.00000
+ 98 -33.61370 1.00000 -33.61370 1.00000
+ 99 -33.61199 1.00000 -33.61199 1.00000
+ 100 -33.61111 1.00000 -33.61111 1.00000
+ 101 -33.60939 1.00000 -33.60939 1.00000
+ 102 -33.60719 1.00000 -33.60719 1.00000
+ 103 -33.60276 1.00000 -33.60276 1.00000
+ 104 -33.60197 1.00000 -33.60197 1.00000
+ 105 -33.59997 1.00000 -33.59997 1.00000
+ 106 -33.59768 1.00000 -33.59768 1.00000
+ 107 -33.59651 1.00000 -33.59651 1.00000
+ 108 -33.59401 1.00000 -33.59401 1.00000
+ 109 -33.59261 1.00000 -33.59261 1.00000
+ 110 -33.58992 1.00000 -33.58992 1.00000
+ 111 -33.58711 1.00000 -33.58711 1.00000
+ 112 -33.58248 1.00000 -33.58248 1.00000
+ 113 -33.58053 1.00000 -33.58053 1.00000
+ 114 -33.57288 1.00000 -33.57288 1.00000
+ 115 -33.56607 1.00000 -33.56607 1.00000
+ 116 -33.56537 1.00000 -33.56537 1.00000
+ 117 -33.55883 1.00000 -33.55883 1.00000
+ 118 -33.55729 1.00000 -33.55729 1.00000
+ 119 -33.55343 1.00000 -33.55343 1.00000
+ 120 -33.55221 1.00000 -33.55221 1.00000
+ 121 -33.54368 1.00000 -33.54368 1.00000
+ 122 -33.53749 1.00000 -33.53749 1.00000
+ 123 -33.53426 1.00000 -33.53426 1.00000
+ 124 -33.53308 1.00000 -33.53308 1.00000
+ 125 -33.53105 1.00000 -33.53105 1.00000
+ 126 -33.52171 1.00000 -33.52171 1.00000
+ 127 -33.51922 1.00000 -33.51922 1.00000
+ 128 -33.51291 1.00000 -33.51291 1.00000
+ 129 -33.51028 1.00000 -33.51028 1.00000
+ 130 -33.50627 1.00000 -33.50627 1.00000
+ 131 -33.50173 1.00000 -33.50173 1.00000
+ 132 -33.49271 1.00000 -33.49271 1.00000
+ 133 -33.48868 1.00000 -33.48868 1.00000
+ 134 -33.48624 1.00000 -33.48624 1.00000
+ 135 -33.48598 1.00000 -33.48598 1.00000
+ 136 -33.48369 1.00000 -33.48369 1.00000
+ 137 -33.47383 1.00000 -33.47383 1.00000
+ 138 -33.47296 1.00000 -33.47296 1.00000
+ 139 -33.47055 1.00000 -33.47055 1.00000
+ 140 -33.46604 1.00000 -33.46604 1.00000
+ 141 -33.46574 1.00000 -33.46574 1.00000
+ 142 -33.46466 1.00000 -33.46466 1.00000
+ 143 -33.46211 1.00000 -33.46211 1.00000
+ 144 -33.45925 1.00000 -33.45925 1.00000
+ 145 -33.45546 1.00000 -33.45546 1.00000
+ 146 -33.45495 1.00000 -33.45495 1.00000
+ 147 -33.44707 1.00000 -33.44707 1.00000
+ 148 -33.44604 1.00000 -33.44604 1.00000
+ 149 -33.44302 1.00000 -33.44302 1.00000
+ 150 -33.43300 1.00000 -33.43300 1.00000
+ 151 -33.43023 1.00000 -33.43023 1.00000
+ 152 -33.41188 1.00000 -33.41188 1.00000
+ 153 -33.40825 1.00000 -33.40825 1.00000
+ 154 -33.40432 1.00000 -33.40432 1.00000
+ 155 -33.38829 1.00000 -33.38829 1.00000
+ 156 -33.38731 1.00000 -33.38731 1.00000
+ 157 -33.38627 1.00000 -33.38627 1.00000
+ 158 -33.36702 1.00000 -33.36702 1.00000
+ 159 -33.36547 1.00000 -33.36547 1.00000
+ 160 -33.34939 1.00000 -33.34939 1.00000
+ 161 -33.33753 1.00000 -33.33753 1.00000
+ 162 -33.33202 1.00000 -33.33202 1.00000
+ 163 -33.32941 1.00000 -33.32941 1.00000
+ 164 -33.32497 1.00000 -33.32497 1.00000
+ 165 -33.32384 1.00000 -33.32384 1.00000
+ 166 -33.32129 1.00000 -33.32129 1.00000
+ 167 -33.31705 1.00000 -33.31705 1.00000
+ 168 -33.30807 1.00000 -33.30807 1.00000
+ 169 -33.28027 1.00000 -33.28027 1.00000
+ 170 -33.27836 1.00000 -33.27836 1.00000
+ 171 -33.26970 1.00000 -33.26970 1.00000
+ 172 -33.26539 1.00000 -33.26539 1.00000
+ 173 -33.26379 1.00000 -33.26379 1.00000
+ 174 -33.25948 1.00000 -33.25948 1.00000
+ 175 -33.25288 1.00000 -33.25288 1.00000
+ 176 -33.24823 1.00000 -33.24823 1.00000
+ 177 -33.20142 1.00000 -33.20142 1.00000
+ 178 -33.19687 1.00000 -33.19687 1.00000
+ 179 -33.19366 1.00000 -33.19366 1.00000
+ 180 -33.06893 1.00000 -33.06893 1.00000
+ 181 -33.04931 1.00000 -33.04931 1.00000
+ 182 -33.04245 1.00000 -33.04245 1.00000
+ 183 -33.03152 1.00000 -33.03152 1.00000
+ 184 -33.02614 1.00000 -33.02614 1.00000
+ 185 -33.01719 1.00000 -33.01719 1.00000
+ 186 -33.00409 1.00000 -33.00409 1.00000
+ 187 -32.98128 1.00000 -32.98128 1.00000
+ 188 -32.96418 1.00000 -32.96418 1.00000
+ 189 -32.96244 1.00000 -32.96244 1.00000
+ 190 -32.93919 1.00000 -32.93919 1.00000
+ 191 -32.90444 1.00000 -32.90444 1.00000
+ 192 -14.46636 1.00000 -14.46636 1.00000
+ 193 -14.00091 1.00000 -14.00091 1.00000
+ 194 -13.96437 1.00000 -13.96437 1.00000
+ 195 -13.96251 1.00000 -13.96251 1.00000
+ 196 -13.92157 1.00000 -13.92157 1.00000
+ 197 -13.91994 1.00000 -13.91994 1.00000
+ 198 -13.89562 1.00000 -13.89562 1.00000
+ 199 -13.81678 1.00000 -13.81678 1.00000
+ 200 -13.77897 1.00000 -13.77897 1.00000
+ 201 -13.76383 1.00000 -13.76383 1.00000
+ 202 -13.72995 1.00000 -13.72995 1.00000
+ 203 -13.68589 1.00000 -13.68589 1.00000
+ 204 -13.63741 1.00000 -13.63741 1.00000
+ 205 -13.59735 1.00000 -13.59735 1.00000
+ 206 -13.57912 1.00000 -13.57912 1.00000
+ 207 -13.53648 1.00000 -13.53648 1.00000
+ 208 -13.52536 1.00000 -13.52536 1.00000
+ 209 -13.49510 1.00000 -13.49510 1.00000
+ 210 -13.47495 1.00000 -13.47495 1.00000
+ 211 -13.44449 1.00000 -13.44449 1.00000
+ 212 -13.42725 1.00000 -13.42725 1.00000
+ 213 -13.42551 1.00000 -13.42551 1.00000
+ 214 -13.41936 1.00000 -13.41936 1.00000
+ 215 -13.41377 1.00000 -13.41377 1.00000
+ 216 -13.40109 1.00000 -13.40109 1.00000
+ 217 -13.37681 1.00000 -13.37681 1.00000
+ 218 -13.37020 1.00000 -13.37020 1.00000
+ 219 -13.36205 1.00000 -13.36205 1.00000
+ 220 -13.35272 1.00000 -13.35272 1.00000
+ 221 -13.33571 1.00000 -13.33571 1.00000
+ 222 -13.32179 1.00000 -13.32179 1.00000
+ 223 -13.30774 1.00000 -13.30774 1.00000
+ 224 -13.30345 1.00000 -13.30345 1.00000
+ 225 -13.28531 1.00000 -13.28531 1.00000
+ 226 -13.27167 1.00000 -13.27167 1.00000
+ 227 -13.21535 1.00000 -13.21535 1.00000
+ 228 -13.21367 1.00000 -13.21367 1.00000
+ 229 -13.20707 1.00000 -13.20707 1.00000
+ 230 -13.20606 1.00000 -13.20606 1.00000
+ 231 -13.17145 1.00000 -13.17145 1.00000
+ 232 -13.11961 1.00000 -13.11961 1.00000
+ 233 -13.11244 1.00000 -13.11244 1.00000
+ 234 -13.10824 1.00000 -13.10824 1.00000
+ 235 -13.07108 1.00000 -13.07108 1.00000
+ 236 -12.60048 1.00000 -12.60048 1.00000
+ 237 -12.27456 1.00000 -12.27456 1.00000
+ 238 -12.20237 1.00000 -12.20237 1.00000
+ 239 -12.18353 1.00000 -12.18353 1.00000
+ 240 -11.06112 1.00000 -11.06112 1.00000
+ 241 0.37615 1.00000 0.37615 1.00000
+ 242 0.38288 1.00000 0.38288 1.00000
+ 243 0.38417 1.00000 0.38417 1.00000
+ 244 0.39921 1.00000 0.39921 1.00000
+ 245 0.83886 1.00000 0.83886 1.00000
+ 246 0.86677 1.00000 0.86677 1.00000
+ 247 0.95224 1.00000 0.95224 1.00000
+ 248 1.19104 1.00000 1.19104 1.00000
+ 249 1.27112 1.00000 1.27112 1.00000
+ 250 1.27872 1.00000 1.27872 1.00000
+ 251 1.31262 1.00000 1.31262 1.00000
+ 252 1.36279 1.00000 1.36279 1.00000
+ 253 1.38802 1.00000 1.38802 1.00000
+ 254 1.42622 1.00000 1.42622 1.00000
+ 255 1.43288 1.00000 1.43288 1.00000
+ 256 1.44376 1.00000 1.44376 1.00000
+ 257 1.47833 1.00000 1.47833 1.00000
+ 258 1.49464 1.00000 1.49464 1.00000
+ 259 1.50841 1.00000 1.50841 1.00000
+ 260 1.51223 1.00000 1.51223 1.00000
+ 261 1.52649 1.00000 1.52649 1.00000
+ 262 1.56958 1.00000 1.56958 1.00000
+ 263 1.57940 1.00000 1.57940 1.00000
+ 264 1.61742 1.00000 1.61742 1.00000
+ 265 1.65120 1.00000 1.65120 1.00000
+ 266 1.67920 1.00000 1.67920 1.00000
+ 267 1.68442 1.00000 1.68442 1.00000
+ 268 1.73604 1.00000 1.73604 1.00000
+ 269 1.74889 1.00000 1.74889 1.00000
+ 270 1.82301 1.00000 1.82301 1.00000
+ 271 1.84275 1.00000 1.84275 1.00000
+ 272 1.86242 1.00000 1.86242 1.00000
+ 273 1.87504 1.00000 1.87504 1.00000
+ 274 1.98298 1.00000 1.98298 1.00000
+ 275 2.05128 1.00000 2.05128 1.00000
+ 276 2.06638 1.00000 2.06638 1.00000
+ 277 2.09511 1.00000 2.09511 1.00000
+ 278 2.17316 1.00000 2.17316 1.00000
+ 279 2.19034 1.00000 2.19034 1.00000
+ 280 2.25484 1.00000 2.25484 1.00000
+ 281 2.35624 1.00000 2.35624 1.00000
+ 282 2.39527 1.00000 2.39527 1.00000
+ 283 2.41693 1.00000 2.41693 1.00000
+ 284 2.44437 1.00000 2.44437 1.00000
+ 285 2.46995 1.00000 2.46995 1.00000
+ 286 2.50765 1.00000 2.50765 1.00000
+ 287 2.56047 1.00000 2.56047 1.00000
+ 288 2.57236 1.00000 2.57236 1.00000
+ 289 2.63196 1.00000 2.63196 1.00000
+ 290 2.64821 1.00000 2.64821 1.00000
+ 291 2.66186 1.00000 2.66186 1.00000
+ 292 2.67123 1.00000 2.67123 1.00000
+ 293 2.71502 1.00000 2.71502 1.00000
+ 294 2.80726 1.00000 2.80726 1.00000
+ 295 2.82149 1.00000 2.82149 1.00000
+ 296 2.90170 1.00000 2.90170 1.00000
+ 297 2.91201 1.00000 2.91201 1.00000
+ 298 3.00375 1.00000 3.00375 1.00000
+ 299 3.09350 1.00000 3.09350 1.00000
+ 300 3.10910 1.00000 3.10910 1.00000
+ 301 3.18013 1.00000 3.18013 1.00000
+ 302 3.25426 1.00000 3.25426 1.00000
+ 303 3.25628 1.00000 3.25628 1.00000
+ 304 3.34600 1.00000 3.34600 1.00000
+ 305 3.42892 1.00000 3.42892 1.00000
+ 306 3.47876 1.00000 3.47876 1.00000
+ 307 3.52748 1.00000 3.52748 1.00000
+ 308 3.55851 1.00000 3.55851 1.00000
+ 309 3.60000 1.00000 3.60000 1.00000
+ 310 3.64596 1.00000 3.64596 1.00000
+ 311 3.92374 1.00000 3.92374 1.00000
+ 312 3.96225 1.00000 3.96225 1.00000
+ 313 3.97313 1.00000 3.97313 1.00000
+ 314 3.99882 1.00000 3.99882 1.00000
+ 315 3.99997 1.00000 3.99997 1.00000
+ 316 4.03646 1.00000 4.03646 1.00000
+ 317 4.03908 1.00000 4.03908 1.00000
+ 318 4.05645 1.00000 4.05645 1.00000
+ 319 4.07148 1.00000 4.07148 1.00000
+ 320 4.10037 1.00000 4.10037 1.00000
+ 321 4.11167 1.00000 4.11167 1.00000
+ 322 4.13931 1.00000 4.13931 1.00000
+ 323 4.16588 1.00000 4.16588 1.00000
+ 324 4.19420 1.00000 4.19420 1.00000
+ 325 4.20930 1.00000 4.20930 1.00000
+ 326 4.21452 1.00000 4.21452 1.00000
+ 327 4.23896 1.00000 4.23896 1.00000
+ 328 4.25616 1.00000 4.25616 1.00000
+ 329 4.27627 1.00000 4.27627 1.00000
+ 330 4.29280 1.00000 4.29280 1.00000
+ 331 4.29397 1.00000 4.29397 1.00000
+ 332 4.32068 1.00000 4.32068 1.00000
+ 333 4.32193 1.00000 4.32193 1.00000
+ 334 4.32516 1.00000 4.32516 1.00000
+ 335 4.36868 1.00000 4.36868 1.00000
+ 336 4.37253 1.00000 4.37253 1.00000
+ 337 4.39759 1.00000 4.39759 1.00000
+ 338 4.41196 1.00000 4.41196 1.00000
+ 339 4.44699 1.00000 4.44699 1.00000
+ 340 4.46655 1.00000 4.46655 1.00000
+ 341 4.49320 1.00000 4.49320 1.00000
+ 342 4.50037 1.00000 4.50037 1.00000
+ 343 4.52101 1.00000 4.52101 1.00000
+ 344 4.53252 1.00000 4.53252 1.00000
+ 345 4.54316 1.00000 4.54316 1.00000
+ 346 4.56039 1.00000 4.56039 1.00000
+ 347 4.56258 1.00000 4.56258 1.00000
+ 348 4.58429 1.00000 4.58429 1.00000
+ 349 4.58957 1.00000 4.58957 1.00000
+ 350 4.62175 1.00000 4.62175 1.00000
+ 351 4.62387 1.00000 4.62387 1.00000
+ 352 4.65376 1.00000 4.65376 1.00000
+ 353 4.66308 1.00000 4.66308 1.00000
+ 354 4.69489 1.00000 4.69489 1.00000
+ 355 4.70184 1.00000 4.70184 1.00000
+ 356 4.74456 1.00000 4.74456 1.00000
+ 357 4.76556 1.00000 4.76556 1.00000
+ 358 4.78255 1.00000 4.78255 1.00000
+ 359 4.80315 1.00000 4.80315 1.00000
+ 360 4.80985 1.00000 4.80985 1.00000
+ 361 4.84079 1.00000 4.84079 1.00000
+ 362 4.86013 1.00000 4.86013 1.00000
+ 363 4.86214 1.00000 4.86214 1.00000
+ 364 4.86777 1.00000 4.86777 1.00000
+ 365 4.90199 1.00000 4.90199 1.00000
+ 366 4.96870 1.00000 4.96870 1.00000
+ 367 4.99676 1.00000 4.99676 1.00000
+ 368 5.02781 1.00000 5.02781 1.00000
+ 369 5.06649 1.00000 5.06649 1.00000
+ 370 5.07149 1.00000 5.07149 1.00000
+ 371 5.10434 1.00000 5.10434 1.00000
+ 372 5.14559 1.00000 5.14559 1.00000
+ 373 5.19219 1.00000 5.19219 1.00000
+ 374 5.23954 1.00000 5.23954 1.00000
+ 375 5.27287 1.00000 5.27287 1.00000
+ 376 5.27655 1.00000 5.27655 1.00000
+ 377 5.33909 1.00000 5.33909 1.00000
+ 378 5.42392 1.00000 5.42392 1.00000
+ 379 5.46687 1.00000 5.46687 1.00000
+ 380 5.59587 1.00000 5.59587 1.00000
+ 381 5.60147 1.00000 5.60147 1.00000
+ 382 5.64997 1.00000 5.64997 1.00000
+ 383 5.66171 1.00000 5.66171 1.00000
+ 384 5.73583 1.00000 5.73583 1.00000
+ 385 7.45339 0.99992 7.45339 0.99992
+ 386 7.56131 0.99975 7.56131 0.99975
+ 387 7.90557 0.99225 7.90557 0.99225
+ 388 8.87188 0.00808 8.87188 0.00808
+ 389 11.72359 0.00000 11.72359 0.00000
+ 390 11.91574 0.00000 11.91574 0.00000
+ 391 12.43882 0.00000 12.43882 0.00000
+ 392 12.53217 0.00000 12.53217 0.00000
+ 393 12.54559 0.00000 12.54559 0.00000
+ 394 12.56138 0.00000 12.56138 0.00000
+ 395 12.60428 0.00000 12.60428 0.00000
+ 396 12.61085 0.00000 12.61085 0.00000
+ 397 12.66566 0.00000 12.66566 0.00000
+ 398 12.75853 0.00000 12.75853 0.00000
+ 399 12.78308 0.00000 12.78308 0.00000
+ 400 12.96017 0.00000 12.96017 0.00000
+ 401 13.13636 0.00000 13.13636 0.00000
+ 402 13.22039 0.00000 13.22039 0.00000
+ 403 13.22792 0.00000 13.22792 0.00000
+ 404 13.38522 0.00000 13.38522 0.00000
+ 405 13.94865 0.00000 13.94865 0.00000
+ 406 14.05381 0.00000 14.05381 0.00000
+ 407 14.08945 0.00000 14.08945 0.00000
+ 408 14.13514 0.00000 14.13514 0.00000
+ 409 14.19419 0.00000 14.19419 0.00000
+ 410 14.22629 0.00000 14.22629 0.00000
+ 411 14.36682 0.00000 14.36682 0.00000
+ 412 14.45762 0.00000 14.45762 0.00000
+ 413 14.52089 0.00000 14.52089 0.00000
+ 414 14.56765 0.00000 14.56765 0.00000
+ 415 14.62211 0.00000 14.62211 0.00000
+ 416 14.62458 0.00000 14.62458 0.00000
+ 417 14.78329 0.00000 14.78329 0.00000
+ 418 14.87504 0.00000 14.87504 0.00000
+ 419 14.95243 0.00000 14.95243 0.00000
+ 420 15.03620 0.00000 15.03620 0.00000
+ 421 15.03907 0.00000 15.03907 0.00000
+ 422 15.08260 0.00000 15.08260 0.00000
+ 423 15.16919 0.00000 15.16919 0.00000
+ 424 15.18621 0.00000 15.18621 0.00000
+ 425 15.28059 0.00000 15.28059 0.00000
+ 426 15.32798 0.00000 15.32798 0.00000
+ 427 15.36764 0.00000 15.36764 0.00000
+ 428 15.44005 0.00000 15.44005 0.00000
+ 429 15.49643 0.00000 15.49643 0.00000
+ 430 15.56145 0.00000 15.56145 0.00000
+ 431 15.64146 0.00000 15.64146 0.00000
+ 432 15.71194 0.00000 15.71194 0.00000
+ 433 15.75049 0.00000 15.75049 0.00000
+ 434 15.77934 0.00000 15.77934 0.00000
+ 435 15.83181 0.00000 15.83181 0.00000
+ 436 15.90764 0.00000 15.90764 0.00000
+ 437 15.92826 0.00000 15.92826 0.00000
+ 438 15.98011 0.00000 15.98011 0.00000
+ 439 16.22278 0.00000 16.22278 0.00000
+ 440 16.36564 0.00000 16.36564 0.00000
+ 441 16.39089 0.00000 16.39089 0.00000
+ 442 16.43176 0.00000 16.43176 0.00000
+ 443 16.49973 0.00000 16.49973 0.00000
+ 444 16.50213 0.00000 16.50213 0.00000
+ 445 16.56694 0.00000 16.56694 0.00000
+ 446 16.67633 0.00000 16.67633 0.00000
+ 447 16.69880 0.00000 16.69880 0.00000
+ 448 16.72526 0.00000 16.72526 0.00000
+ 449 16.78485 0.00000 16.78485 0.00000
+ 450 16.80640 0.00000 16.80640 0.00000
+ 451 16.81839 0.00000 16.81839 0.00000
+ 452 16.83896 0.00000 16.83896 0.00000
+ 453 16.97958 0.00000 16.97958 0.00000
+ 454 17.04489 0.00000 17.04489 0.00000
+ 455 17.04927 0.00000 17.04927 0.00000
+ 456 17.08244 0.00000 17.08244 0.00000
+ 457 17.11019 0.00000 17.11019 0.00000
+ 458 17.15139 0.00000 17.15139 0.00000
+ 459 17.20379 0.00000 17.20379 0.00000
+ 460 17.25204 0.00000 17.25204 0.00000
+ 461 17.26051 0.00000 17.26051 0.00000
+ 462 17.27636 0.00000 17.27636 0.00000
+ 463 17.32049 0.00000 17.32049 0.00000
+ 464 17.35122 0.00000 17.35122 0.00000
+ 465 17.36089 0.00000 17.36089 0.00000
+ 466 17.44186 0.00000 17.44186 0.00000
+ 467 17.47224 0.00000 17.47224 0.00000
+ 468 17.53197 0.00000 17.53197 0.00000
+ 469 17.58803 0.00000 17.58803 0.00000
+
+Fermi level: 8.39086
+
+Gap: 0.966 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00181 0.01347 -0.02105
+ 1 Mg 0.00639 -0.03281 0.01918
+ 2 Mg -0.02153 -0.01016 -0.02665
+ 3 Mg -0.00894 -0.00883 0.03086
+ 4 Mg 0.00227 0.02488 -0.00421
+ 5 Mg -0.01087 -0.01175 0.04856
+ 6 Mg -0.02295 0.02213 -0.02872
+ 7 Mg -0.00725 0.00893 -0.00004
+ 8 Mg 0.00127 -0.00059 0.01060
+ 9 Mg -0.03875 0.02004 -0.00896
+ 10 Mg 0.03498 0.00778 -0.01032
+ 11 Mg -0.01739 0.06193 -0.01301
+ 12 Mg -0.00292 -0.05670 0.04346
+ 13 Mg 0.02608 0.00397 -0.01717
+ 14 Mg -0.01235 0.02304 0.00421
+ 15 Mg -0.02463 0.05442 -0.02515
+ 16 Mg -0.01799 0.01392 0.01316
+ 17 Mg 0.01394 0.01098 0.00092
+ 18 Mg 0.00010 0.00903 -0.00400
+ 19 Mg -0.01530 -0.02286 -0.03421
+ 20 Mg 0.00899 0.02977 -0.03413
+ 21 Mg -0.01770 0.06067 -0.00901
+ 22 Mg -0.00169 0.00654 -0.03233
+ 23 Mg 0.03297 -0.00158 0.00282
+ 24 Mg 0.05225 -0.04422 0.01470
+ 25 Mg -0.00675 0.02350 0.00187
+ 26 Mg 0.00137 -0.00370 0.04488
+ 27 Mg 0.04470 -0.00218 0.01700
+ 28 Mg 0.01695 0.02221 -0.00587
+ 29 Mg 0.01862 -0.03101 0.01004
+ 30 Mg 0.00498 0.00082 0.00883
+ 31 Mg 0.01068 -0.00382 -0.01006
+ 32 Mg -0.02723 -0.01443 -0.01734
+ 33 Mg -0.02555 -0.00137 0.02490
+ 34 Mg -0.03060 -0.00134 -0.01595
+ 35 Mg 0.03442 -0.00008 0.00687
+ 36 Mg -0.02804 -0.00439 0.01258
+ 37 Mg -0.01848 -0.01442 0.01095
+ 38 Mg -0.02469 0.00928 -0.00966
+ 39 Mg 0.03485 0.00452 0.02606
+ 40 Mg -0.01239 -0.00724 0.00127
+ 41 Mg -0.01319 0.00496 0.01572
+ 42 Mg -0.00916 -0.00496 -0.03600
+ 43 Mg 0.00396 -0.01001 -0.03487
+ 44 Mg 0.01971 -0.00886 -0.01345
+ 45 Mg -0.01452 -0.00964 0.02627
+ 46 Mg -0.01551 0.03852 -0.01277
+ 47 Mg -0.01877 -0.02715 -0.04449
+ 48 O 0.01560 -0.05917 0.01302
+ 49 O 0.04697 -0.00739 0.01927
+ 50 O 0.00319 -0.02863 -0.00070
+ 51 O 0.00492 0.02078 0.00041
+ 52 O 0.02695 0.01302 0.00872
+ 53 O 0.01380 -0.02206 -0.03272
+ 54 O -0.02047 0.01593 0.00749
+ 55 O -0.00325 0.03512 0.01185
+ 56 O -0.00550 0.02590 -0.03369
+ 57 O -0.02689 -0.02038 0.00557
+ 58 O -0.05443 0.05912 -0.03271
+ 59 O 0.02486 -0.00068 0.00698
+ 60 O 0.01887 -0.01649 0.02815
+ 61 O 0.01643 -0.03448 0.02568
+ 62 O -0.01102 -0.00272 -0.00103
+ 63 O -0.03150 -0.03336 -0.00493
+ 64 O 0.00483 0.01218 0.01017
+ 65 O -0.03532 0.02476 0.00457
+ 66 O -0.01335 -0.03241 0.02049
+ 67 O -0.03026 0.01923 -0.01870
+ 68 O 0.00870 0.01825 0.02196
+ 69 O -0.00953 0.06591 -0.05433
+ 70 O 0.01459 -0.03658 0.01998
+ 71 O 0.00695 -0.01700 -0.00160
+ 72 O 0.02476 -0.00898 0.00810
+ 73 O 0.01918 -0.03314 0.02744
+ 74 O -0.01519 0.10831 0.01013
+ 75 O 0.02527 0.01086 -0.00375
+ 76 O 0.01129 0.02307 -0.00690
+ 77 O 0.00844 0.03351 -0.01980
+ 78 O 0.00128 -0.02877 -0.00265
+ 79 O 0.02219 -0.01238 -0.01916
+ 80 O 0.00664 0.00087 -0.01833
+ 81 O -0.01243 0.00411 0.01507
+ 82 O -0.00334 -0.00957 0.02554
+ 83 O 0.00313 -0.01877 0.00041
+ 84 O -0.01212 0.00682 0.02839
+ 85 O 0.00393 -0.00168 -0.00462
+ 86 O -0.02524 0.00644 -0.01576
+ 87 O -0.00819 -0.01743 0.05028
+ 88 O -0.02081 -0.00145 0.02410
+ 89 O -0.02276 -0.00401 -0.00398
+ 90 O 0.03092 -0.02712 -0.00105
+ 91 O -0.00656 0.01831 0.00497
+ 92 O 0.02240 0.00908 -0.00230
+ 93 O -0.00507 0.00866 -0.02879
+ 94 O -0.00355 -0.01623 0.02042
+ 95 O -0.01821 0.02294 -0.02490
+ 96 O 0.04836 -0.02078 0.07743
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMO MgOOMg
+ MgO Mg MggO Mg
+ O MO O O OMOO
+ OMgMg O MOMgMg Mg O
+ OMg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.298426 0.185478 7.878795 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.629413 -2.118684 7.126143 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.152077 5.290727 7.783481 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.419069 2.925831 7.065438 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.907151 0.083559 7.896292 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.707671 0.560702 6.429999 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.586619 -2.250854 7.117103 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.046398 -1.835455 5.700186 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.674708 -1.266943 4.297152 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.024141 5.190274 7.820552 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.649148 5.675058 6.355820 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.812783 2.817706 7.267443 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.712273 3.199477 5.720286 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.837948 3.837975 4.278632 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.481995 0.517640 6.475139 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.951322 0.778963 5.084492 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.676489 1.434030 3.603161 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.112443 -1.748317 5.701236 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625756 -1.385225 4.224758 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007565 -0.781368 2.867945 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.569463 5.619739 6.416550 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.077072 6.083220 4.842738 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.733090 6.699545 3.513148 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.260084 3.320220 5.730018 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.697800 3.605592 4.391101 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.926863 4.435114 2.799636 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.000873 1.046233 5.013255 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.450015 1.430723 3.582896 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.874425 1.863696 2.194720 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.172975 -0.799945 2.819203 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.634108 -0.370882 1.366619 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.011896 0.046767 -0.010501 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.077128 6.105404 4.965383 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.565674 6.556740 3.477403 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.006483 7.162101 2.007454 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.233797 4.217392 2.839417 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.722472 4.716942 1.411139 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.801399 5.134440 0.043656 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.041349 1.933557 2.170613 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.456931 2.359027 0.725035 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.719026 -0.389408 1.415676 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.181520 0.008041 -0.028371 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.098154 7.022313 2.124528 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.602586 7.430555 0.640862 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.864018 4.686275 1.503318 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.344171 5.077350 -0.008484 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.627247 2.328888 0.780805 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.699654 7.491108 0.680666 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.028030 4.267561 4.375460 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.310366 -0.159517 4.651675 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.225356 7.748200 3.894551 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.376179 4.889645 4.603981 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.127435 2.625303 3.943383 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.965217 -0.304449 4.725690 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.868138 0.358551 3.225726 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.918176 7.778263 3.842073 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.792320 8.262589 2.462939 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.310247 8.616943 1.013894 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.130480 5.252830 4.544859 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.827687 5.418741 3.177938 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.140668 2.032844 3.997105 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.755711 3.073512 2.541945 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.187137 3.493853 1.109205 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.887118 0.174745 3.150594 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.882981 0.728901 1.739006 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.914352 1.162748 0.387886 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.839809 8.277171 2.365589 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.878832 8.709155 1.003735 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.714929 6.456090 8.192764 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.911799 5.769729 2.865149 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.775877 5.987229 1.738679 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.009973 6.236117 0.488275 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.573342 3.023091 2.503556 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.020135 3.508594 1.119844 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.650788 1.240761 8.297655 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.366048 0.798963 1.749200 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.719543 1.230026 0.374847 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.294727 -1.024556 7.525355 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.431378 6.454362 8.122793 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.236957 6.861095 6.746648 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.711186 7.190432 5.313362 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.468877 5.833220 1.674646 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.918843 6.335488 0.197228 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.548135 4.076712 7.543768 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.549221 1.328419 8.182905 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.168033 1.748669 6.814491 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.623789 2.036163 5.460089 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.845703 -1.028955 7.499047 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.525450 -0.535373 6.104690 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.865099 6.756332 6.733856 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.639035 7.352223 5.388371 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.694983 4.031603 7.407302 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.413452 4.501985 6.022668 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.105488 1.612421 6.849157 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.568871 2.155696 5.341437 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.777444 -0.742184 6.109549 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.085384 4.358063 6.415044 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:24:34 100.666483 -3.43 +0.0000
+iter: 2 18:24:39 100.665897 -4.43 -3.57 +0.0000
+iter: 3 18:24:44 100.665848c -5.44 -3.57 +0.0000
+iter: 4 18:24:49 100.665725c -5.45 -3.58 +0.0000
+iter: 5 18:24:54 100.665418c -5.55 -3.88 +0.0000
+iter: 6 18:24:59 100.665942c -6.31 -4.15c +0.0000
+iter: 7 18:25:05 100.665760c -7.11 -4.47c +0.0000
+iter: 8 18:25:10 100.665833c -6.85 -4.45c +0.0000
+iter: 9 18:25:15 100.665925c -7.36 -4.88c +0.0000
+iter: 10 18:25:20 100.665846c -7.51c -4.94c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (-9.731597, -6.454449, 4.424936) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1193.938752
+Potential: +1838.613736
+External: +0.000000
+XC: -553.119741
+Entropy (-ST): -0.020686
+Local: +9.120945
+SIC: +0.000000
+--------------------------
+Free energy: +100.655503
+Extrapolated: +100.665846
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.06078 1.00000 -67.06078 1.00000
+ 1 -67.02469 1.00000 -67.02469 1.00000
+ 2 -67.02223 1.00000 -67.02223 1.00000
+ 3 -67.01254 1.00000 -67.01254 1.00000
+ 4 -67.00766 1.00000 -67.00766 1.00000
+ 5 -67.00640 1.00000 -67.00640 1.00000
+ 6 -67.00539 1.00000 -67.00539 1.00000
+ 7 -66.99646 1.00000 -66.99646 1.00000
+ 8 -66.99613 1.00000 -66.99613 1.00000
+ 9 -66.99074 1.00000 -66.99074 1.00000
+ 10 -66.98997 1.00000 -66.98997 1.00000
+ 11 -66.98556 1.00000 -66.98556 1.00000
+ 12 -66.97949 1.00000 -66.97949 1.00000
+ 13 -66.94497 1.00000 -66.94497 1.00000
+ 14 -66.94397 1.00000 -66.94397 1.00000
+ 15 -66.89443 1.00000 -66.89443 1.00000
+ 16 -66.88445 1.00000 -66.88445 1.00000
+ 17 -66.88355 1.00000 -66.88355 1.00000
+ 18 -66.87052 1.00000 -66.87052 1.00000
+ 19 -66.86292 1.00000 -66.86292 1.00000
+ 20 -66.84621 1.00000 -66.84621 1.00000
+ 21 -66.84506 1.00000 -66.84506 1.00000
+ 22 -66.84151 1.00000 -66.84151 1.00000
+ 23 -66.81978 1.00000 -66.81978 1.00000
+ 24 -66.80047 1.00000 -66.80047 1.00000
+ 25 -66.79746 1.00000 -66.79746 1.00000
+ 26 -66.78176 1.00000 -66.78176 1.00000
+ 27 -66.77858 1.00000 -66.77858 1.00000
+ 28 -66.74236 1.00000 -66.74236 1.00000
+ 29 -66.73842 1.00000 -66.73842 1.00000
+ 30 -66.73746 1.00000 -66.73746 1.00000
+ 31 -66.73651 1.00000 -66.73651 1.00000
+ 32 -66.70682 1.00000 -66.70682 1.00000
+ 33 -66.70276 1.00000 -66.70276 1.00000
+ 34 -66.70021 1.00000 -66.70021 1.00000
+ 35 -66.69227 1.00000 -66.69227 1.00000
+ 36 -66.62837 1.00000 -66.62837 1.00000
+ 37 -66.62647 1.00000 -66.62647 1.00000
+ 38 -66.58800 1.00000 -66.58800 1.00000
+ 39 -66.58641 1.00000 -66.58641 1.00000
+ 40 -66.56980 1.00000 -66.56980 1.00000
+ 41 -66.50226 1.00000 -66.50226 1.00000
+ 42 -66.49773 1.00000 -66.49773 1.00000
+ 43 -66.49469 1.00000 -66.49469 1.00000
+ 44 -66.27749 1.00000 -66.27749 1.00000
+ 45 -66.27610 1.00000 -66.27610 1.00000
+ 46 -66.26918 1.00000 -66.26918 1.00000
+ 47 -66.20617 1.00000 -66.20617 1.00000
+ 48 -33.82013 1.00000 -33.82013 1.00000
+ 49 -33.79075 1.00000 -33.79075 1.00000
+ 50 -33.78810 1.00000 -33.78810 1.00000
+ 51 -33.78480 1.00000 -33.78480 1.00000
+ 52 -33.78298 1.00000 -33.78298 1.00000
+ 53 -33.77699 1.00000 -33.77699 1.00000
+ 54 -33.77441 1.00000 -33.77441 1.00000
+ 55 -33.77236 1.00000 -33.77236 1.00000
+ 56 -33.76359 1.00000 -33.76359 1.00000
+ 57 -33.76136 1.00000 -33.76136 1.00000
+ 58 -33.76019 1.00000 -33.76019 1.00000
+ 59 -33.75701 1.00000 -33.75701 1.00000
+ 60 -33.75692 1.00000 -33.75692 1.00000
+ 61 -33.75589 1.00000 -33.75589 1.00000
+ 62 -33.75459 1.00000 -33.75459 1.00000
+ 63 -33.75430 1.00000 -33.75430 1.00000
+ 64 -33.75316 1.00000 -33.75316 1.00000
+ 65 -33.75048 1.00000 -33.75048 1.00000
+ 66 -33.74793 1.00000 -33.74793 1.00000
+ 67 -33.74305 1.00000 -33.74305 1.00000
+ 68 -33.74106 1.00000 -33.74106 1.00000
+ 69 -33.73950 1.00000 -33.73950 1.00000
+ 70 -33.73222 1.00000 -33.73222 1.00000
+ 71 -33.73075 1.00000 -33.73075 1.00000
+ 72 -33.72902 1.00000 -33.72902 1.00000
+ 73 -33.72733 1.00000 -33.72733 1.00000
+ 74 -33.72515 1.00000 -33.72515 1.00000
+ 75 -33.72455 1.00000 -33.72455 1.00000
+ 76 -33.72316 1.00000 -33.72316 1.00000
+ 77 -33.71717 1.00000 -33.71717 1.00000
+ 78 -33.71515 1.00000 -33.71515 1.00000
+ 79 -33.71464 1.00000 -33.71464 1.00000
+ 80 -33.71429 1.00000 -33.71429 1.00000
+ 81 -33.71110 1.00000 -33.71110 1.00000
+ 82 -33.70984 1.00000 -33.70984 1.00000
+ 83 -33.70955 1.00000 -33.70955 1.00000
+ 84 -33.70434 1.00000 -33.70434 1.00000
+ 85 -33.70284 1.00000 -33.70284 1.00000
+ 86 -33.69562 1.00000 -33.69562 1.00000
+ 87 -33.68312 1.00000 -33.68312 1.00000
+ 88 -33.68272 1.00000 -33.68272 1.00000
+ 89 -33.67721 1.00000 -33.67721 1.00000
+ 90 -33.67644 1.00000 -33.67644 1.00000
+ 91 -33.67081 1.00000 -33.67081 1.00000
+ 92 -33.66534 1.00000 -33.66534 1.00000
+ 93 -33.64634 1.00000 -33.64634 1.00000
+ 94 -33.63658 1.00000 -33.63658 1.00000
+ 95 -33.63591 1.00000 -33.63591 1.00000
+ 96 -33.63120 1.00000 -33.63120 1.00000
+ 97 -33.62298 1.00000 -33.62298 1.00000
+ 98 -33.61634 1.00000 -33.61634 1.00000
+ 99 -33.61613 1.00000 -33.61613 1.00000
+ 100 -33.61552 1.00000 -33.61552 1.00000
+ 101 -33.61435 1.00000 -33.61435 1.00000
+ 102 -33.60978 1.00000 -33.60978 1.00000
+ 103 -33.60771 1.00000 -33.60771 1.00000
+ 104 -33.60451 1.00000 -33.60451 1.00000
+ 105 -33.60244 1.00000 -33.60244 1.00000
+ 106 -33.60117 1.00000 -33.60117 1.00000
+ 107 -33.59813 1.00000 -33.59813 1.00000
+ 108 -33.59450 1.00000 -33.59450 1.00000
+ 109 -33.59106 1.00000 -33.59106 1.00000
+ 110 -33.58859 1.00000 -33.58859 1.00000
+ 111 -33.58354 1.00000 -33.58354 1.00000
+ 112 -33.58209 1.00000 -33.58209 1.00000
+ 113 -33.58081 1.00000 -33.58081 1.00000
+ 114 -33.56874 1.00000 -33.56874 1.00000
+ 115 -33.56519 1.00000 -33.56519 1.00000
+ 116 -33.56421 1.00000 -33.56421 1.00000
+ 117 -33.56287 1.00000 -33.56287 1.00000
+ 118 -33.55597 1.00000 -33.55597 1.00000
+ 119 -33.55398 1.00000 -33.55398 1.00000
+ 120 -33.54969 1.00000 -33.54969 1.00000
+ 121 -33.54733 1.00000 -33.54733 1.00000
+ 122 -33.53778 1.00000 -33.53778 1.00000
+ 123 -33.53477 1.00000 -33.53477 1.00000
+ 124 -33.53011 1.00000 -33.53011 1.00000
+ 125 -33.52723 1.00000 -33.52723 1.00000
+ 126 -33.51854 1.00000 -33.51854 1.00000
+ 127 -33.51571 1.00000 -33.51571 1.00000
+ 128 -33.51178 1.00000 -33.51178 1.00000
+ 129 -33.50922 1.00000 -33.50922 1.00000
+ 130 -33.50595 1.00000 -33.50595 1.00000
+ 131 -33.50129 1.00000 -33.50129 1.00000
+ 132 -33.49013 1.00000 -33.49013 1.00000
+ 133 -33.48783 1.00000 -33.48783 1.00000
+ 134 -33.48743 1.00000 -33.48743 1.00000
+ 135 -33.48444 1.00000 -33.48444 1.00000
+ 136 -33.48101 1.00000 -33.48101 1.00000
+ 137 -33.47278 1.00000 -33.47278 1.00000
+ 138 -33.47179 1.00000 -33.47179 1.00000
+ 139 -33.46925 1.00000 -33.46925 1.00000
+ 140 -33.46728 1.00000 -33.46728 1.00000
+ 141 -33.46431 1.00000 -33.46431 1.00000
+ 142 -33.46289 1.00000 -33.46289 1.00000
+ 143 -33.46185 1.00000 -33.46185 1.00000
+ 144 -33.45538 1.00000 -33.45538 1.00000
+ 145 -33.45049 1.00000 -33.45049 1.00000
+ 146 -33.44866 1.00000 -33.44866 1.00000
+ 147 -33.44713 1.00000 -33.44713 1.00000
+ 148 -33.44550 1.00000 -33.44550 1.00000
+ 149 -33.43711 1.00000 -33.43711 1.00000
+ 150 -33.43293 1.00000 -33.43293 1.00000
+ 151 -33.43185 1.00000 -33.43185 1.00000
+ 152 -33.41138 1.00000 -33.41138 1.00000
+ 153 -33.40819 1.00000 -33.40819 1.00000
+ 154 -33.40397 1.00000 -33.40397 1.00000
+ 155 -33.38775 1.00000 -33.38775 1.00000
+ 156 -33.38608 1.00000 -33.38608 1.00000
+ 157 -33.37955 1.00000 -33.37955 1.00000
+ 158 -33.36734 1.00000 -33.36734 1.00000
+ 159 -33.36535 1.00000 -33.36535 1.00000
+ 160 -33.34748 1.00000 -33.34748 1.00000
+ 161 -33.33685 1.00000 -33.33685 1.00000
+ 162 -33.33206 1.00000 -33.33206 1.00000
+ 163 -33.32902 1.00000 -33.32902 1.00000
+ 164 -33.32507 1.00000 -33.32507 1.00000
+ 165 -33.32485 1.00000 -33.32485 1.00000
+ 166 -33.32329 1.00000 -33.32329 1.00000
+ 167 -33.32245 1.00000 -33.32245 1.00000
+ 168 -33.30712 1.00000 -33.30712 1.00000
+ 169 -33.27885 1.00000 -33.27885 1.00000
+ 170 -33.26775 1.00000 -33.26775 1.00000
+ 171 -33.26048 1.00000 -33.26048 1.00000
+ 172 -33.25927 1.00000 -33.25927 1.00000
+ 173 -33.25471 1.00000 -33.25471 1.00000
+ 174 -33.25402 1.00000 -33.25402 1.00000
+ 175 -33.25121 1.00000 -33.25121 1.00000
+ 176 -33.23811 1.00000 -33.23811 1.00000
+ 177 -33.19103 1.00000 -33.19103 1.00000
+ 178 -33.18850 1.00000 -33.18850 1.00000
+ 179 -33.18346 1.00000 -33.18346 1.00000
+ 180 -33.04615 1.00000 -33.04615 1.00000
+ 181 -33.04536 1.00000 -33.04536 1.00000
+ 182 -33.02911 1.00000 -33.02911 1.00000
+ 183 -33.02217 1.00000 -33.02217 1.00000
+ 184 -33.01850 1.00000 -33.01850 1.00000
+ 185 -33.01196 1.00000 -33.01196 1.00000
+ 186 -32.99058 1.00000 -32.99058 1.00000
+ 187 -32.96925 1.00000 -32.96925 1.00000
+ 188 -32.94981 1.00000 -32.94981 1.00000
+ 189 -32.94710 1.00000 -32.94710 1.00000
+ 190 -32.93503 1.00000 -32.93503 1.00000
+ 191 -32.89008 1.00000 -32.89008 1.00000
+ 192 -14.46846 1.00000 -14.46846 1.00000
+ 193 -14.00591 1.00000 -14.00591 1.00000
+ 194 -13.96848 1.00000 -13.96848 1.00000
+ 195 -13.96560 1.00000 -13.96560 1.00000
+ 196 -13.92318 1.00000 -13.92318 1.00000
+ 197 -13.92189 1.00000 -13.92189 1.00000
+ 198 -13.89717 1.00000 -13.89717 1.00000
+ 199 -13.81908 1.00000 -13.81908 1.00000
+ 200 -13.77707 1.00000 -13.77707 1.00000
+ 201 -13.76733 1.00000 -13.76733 1.00000
+ 202 -13.73395 1.00000 -13.73395 1.00000
+ 203 -13.69109 1.00000 -13.69109 1.00000
+ 204 -13.64166 1.00000 -13.64166 1.00000
+ 205 -13.59892 1.00000 -13.59892 1.00000
+ 206 -13.58118 1.00000 -13.58118 1.00000
+ 207 -13.54060 1.00000 -13.54060 1.00000
+ 208 -13.52541 1.00000 -13.52541 1.00000
+ 209 -13.49709 1.00000 -13.49709 1.00000
+ 210 -13.47898 1.00000 -13.47898 1.00000
+ 211 -13.44599 1.00000 -13.44599 1.00000
+ 212 -13.43065 1.00000 -13.43065 1.00000
+ 213 -13.42916 1.00000 -13.42916 1.00000
+ 214 -13.42602 1.00000 -13.42602 1.00000
+ 215 -13.41495 1.00000 -13.41495 1.00000
+ 216 -13.40278 1.00000 -13.40278 1.00000
+ 217 -13.38166 1.00000 -13.38166 1.00000
+ 218 -13.37334 1.00000 -13.37334 1.00000
+ 219 -13.37216 1.00000 -13.37216 1.00000
+ 220 -13.35691 1.00000 -13.35691 1.00000
+ 221 -13.33650 1.00000 -13.33650 1.00000
+ 222 -13.32058 1.00000 -13.32058 1.00000
+ 223 -13.31177 1.00000 -13.31177 1.00000
+ 224 -13.30218 1.00000 -13.30218 1.00000
+ 225 -13.29238 1.00000 -13.29238 1.00000
+ 226 -13.27696 1.00000 -13.27696 1.00000
+ 227 -13.21634 1.00000 -13.21634 1.00000
+ 228 -13.21569 1.00000 -13.21569 1.00000
+ 229 -13.20755 1.00000 -13.20755 1.00000
+ 230 -13.19983 1.00000 -13.19983 1.00000
+ 231 -13.16230 1.00000 -13.16230 1.00000
+ 232 -13.11741 1.00000 -13.11741 1.00000
+ 233 -13.10951 1.00000 -13.10951 1.00000
+ 234 -13.09938 1.00000 -13.09938 1.00000
+ 235 -13.06396 1.00000 -13.06396 1.00000
+ 236 -12.58688 1.00000 -12.58688 1.00000
+ 237 -12.25792 1.00000 -12.25792 1.00000
+ 238 -12.19184 1.00000 -12.19184 1.00000
+ 239 -12.17573 1.00000 -12.17573 1.00000
+ 240 -11.04236 1.00000 -11.04236 1.00000
+ 241 0.37482 1.00000 0.37482 1.00000
+ 242 0.38050 1.00000 0.38050 1.00000
+ 243 0.38379 1.00000 0.38379 1.00000
+ 244 0.39747 1.00000 0.39747 1.00000
+ 245 0.83567 1.00000 0.83567 1.00000
+ 246 0.86582 1.00000 0.86582 1.00000
+ 247 0.95174 1.00000 0.95174 1.00000
+ 248 1.18451 1.00000 1.18451 1.00000
+ 249 1.26484 1.00000 1.26484 1.00000
+ 250 1.27411 1.00000 1.27411 1.00000
+ 251 1.31381 1.00000 1.31381 1.00000
+ 252 1.36194 1.00000 1.36194 1.00000
+ 253 1.38410 1.00000 1.38410 1.00000
+ 254 1.42578 1.00000 1.42578 1.00000
+ 255 1.43011 1.00000 1.43011 1.00000
+ 256 1.44083 1.00000 1.44083 1.00000
+ 257 1.47669 1.00000 1.47669 1.00000
+ 258 1.49338 1.00000 1.49338 1.00000
+ 259 1.50588 1.00000 1.50588 1.00000
+ 260 1.51205 1.00000 1.51205 1.00000
+ 261 1.52394 1.00000 1.52394 1.00000
+ 262 1.56954 1.00000 1.56954 1.00000
+ 263 1.57710 1.00000 1.57710 1.00000
+ 264 1.61625 1.00000 1.61625 1.00000
+ 265 1.64671 1.00000 1.64671 1.00000
+ 266 1.68184 1.00000 1.68184 1.00000
+ 267 1.68433 1.00000 1.68433 1.00000
+ 268 1.73697 1.00000 1.73697 1.00000
+ 269 1.75261 1.00000 1.75261 1.00000
+ 270 1.82114 1.00000 1.82114 1.00000
+ 271 1.84158 1.00000 1.84158 1.00000
+ 272 1.86023 1.00000 1.86023 1.00000
+ 273 1.87626 1.00000 1.87626 1.00000
+ 274 1.98341 1.00000 1.98341 1.00000
+ 275 2.04993 1.00000 2.04993 1.00000
+ 276 2.06743 1.00000 2.06743 1.00000
+ 277 2.09462 1.00000 2.09462 1.00000
+ 278 2.17493 1.00000 2.17493 1.00000
+ 279 2.19197 1.00000 2.19197 1.00000
+ 280 2.25686 1.00000 2.25686 1.00000
+ 281 2.35451 1.00000 2.35451 1.00000
+ 282 2.39277 1.00000 2.39277 1.00000
+ 283 2.41725 1.00000 2.41725 1.00000
+ 284 2.44207 1.00000 2.44207 1.00000
+ 285 2.46768 1.00000 2.46768 1.00000
+ 286 2.51008 1.00000 2.51008 1.00000
+ 287 2.55995 1.00000 2.55995 1.00000
+ 288 2.57389 1.00000 2.57389 1.00000
+ 289 2.63495 1.00000 2.63495 1.00000
+ 290 2.64717 1.00000 2.64717 1.00000
+ 291 2.65961 1.00000 2.65961 1.00000
+ 292 2.67214 1.00000 2.67214 1.00000
+ 293 2.71486 1.00000 2.71486 1.00000
+ 294 2.80651 1.00000 2.80651 1.00000
+ 295 2.82226 1.00000 2.82226 1.00000
+ 296 2.90147 1.00000 2.90147 1.00000
+ 297 2.90901 1.00000 2.90901 1.00000
+ 298 3.00547 1.00000 3.00547 1.00000
+ 299 3.09184 1.00000 3.09184 1.00000
+ 300 3.10812 1.00000 3.10812 1.00000
+ 301 3.18049 1.00000 3.18049 1.00000
+ 302 3.24985 1.00000 3.24985 1.00000
+ 303 3.25298 1.00000 3.25298 1.00000
+ 304 3.34267 1.00000 3.34267 1.00000
+ 305 3.42911 1.00000 3.42911 1.00000
+ 306 3.47744 1.00000 3.47744 1.00000
+ 307 3.52659 1.00000 3.52659 1.00000
+ 308 3.55684 1.00000 3.55684 1.00000
+ 309 3.60345 1.00000 3.60345 1.00000
+ 310 3.65037 1.00000 3.65037 1.00000
+ 311 3.92218 1.00000 3.92218 1.00000
+ 312 3.96050 1.00000 3.96050 1.00000
+ 313 3.97107 1.00000 3.97107 1.00000
+ 314 3.99992 1.00000 3.99992 1.00000
+ 315 4.00216 1.00000 4.00216 1.00000
+ 316 4.03566 1.00000 4.03566 1.00000
+ 317 4.03867 1.00000 4.03867 1.00000
+ 318 4.05375 1.00000 4.05375 1.00000
+ 319 4.07110 1.00000 4.07110 1.00000
+ 320 4.10023 1.00000 4.10023 1.00000
+ 321 4.10725 1.00000 4.10725 1.00000
+ 322 4.13739 1.00000 4.13739 1.00000
+ 323 4.16376 1.00000 4.16376 1.00000
+ 324 4.19195 1.00000 4.19195 1.00000
+ 325 4.20817 1.00000 4.20817 1.00000
+ 326 4.21305 1.00000 4.21305 1.00000
+ 327 4.23897 1.00000 4.23897 1.00000
+ 328 4.25483 1.00000 4.25483 1.00000
+ 329 4.27109 1.00000 4.27109 1.00000
+ 330 4.28938 1.00000 4.28938 1.00000
+ 331 4.29085 1.00000 4.29085 1.00000
+ 332 4.31963 1.00000 4.31963 1.00000
+ 333 4.32401 1.00000 4.32401 1.00000
+ 334 4.32982 1.00000 4.32982 1.00000
+ 335 4.36761 1.00000 4.36761 1.00000
+ 336 4.37072 1.00000 4.37072 1.00000
+ 337 4.39788 1.00000 4.39788 1.00000
+ 338 4.41323 1.00000 4.41323 1.00000
+ 339 4.44816 1.00000 4.44816 1.00000
+ 340 4.46717 1.00000 4.46717 1.00000
+ 341 4.48917 1.00000 4.48917 1.00000
+ 342 4.49983 1.00000 4.49983 1.00000
+ 343 4.52107 1.00000 4.52107 1.00000
+ 344 4.53052 1.00000 4.53052 1.00000
+ 345 4.54166 1.00000 4.54166 1.00000
+ 346 4.56240 1.00000 4.56240 1.00000
+ 347 4.56319 1.00000 4.56319 1.00000
+ 348 4.58372 1.00000 4.58372 1.00000
+ 349 4.59118 1.00000 4.59118 1.00000
+ 350 4.61927 1.00000 4.61927 1.00000
+ 351 4.62083 1.00000 4.62083 1.00000
+ 352 4.65304 1.00000 4.65304 1.00000
+ 353 4.65531 1.00000 4.65531 1.00000
+ 354 4.69308 1.00000 4.69308 1.00000
+ 355 4.70106 1.00000 4.70106 1.00000
+ 356 4.74255 1.00000 4.74255 1.00000
+ 357 4.76647 1.00000 4.76647 1.00000
+ 358 4.78368 1.00000 4.78368 1.00000
+ 359 4.80060 1.00000 4.80060 1.00000
+ 360 4.80944 1.00000 4.80944 1.00000
+ 361 4.84056 1.00000 4.84056 1.00000
+ 362 4.85866 1.00000 4.85866 1.00000
+ 363 4.86256 1.00000 4.86256 1.00000
+ 364 4.86737 1.00000 4.86737 1.00000
+ 365 4.90403 1.00000 4.90403 1.00000
+ 366 4.97012 1.00000 4.97012 1.00000
+ 367 4.99767 1.00000 4.99767 1.00000
+ 368 5.03213 1.00000 5.03213 1.00000
+ 369 5.06233 1.00000 5.06233 1.00000
+ 370 5.07078 1.00000 5.07078 1.00000
+ 371 5.10558 1.00000 5.10558 1.00000
+ 372 5.14871 1.00000 5.14871 1.00000
+ 373 5.19445 1.00000 5.19445 1.00000
+ 374 5.24006 1.00000 5.24006 1.00000
+ 375 5.27343 1.00000 5.27343 1.00000
+ 376 5.28269 1.00000 5.28269 1.00000
+ 377 5.33998 1.00000 5.33998 1.00000
+ 378 5.42934 1.00000 5.42934 1.00000
+ 379 5.47274 1.00000 5.47274 1.00000
+ 380 5.60218 1.00000 5.60218 1.00000
+ 381 5.60412 1.00000 5.60412 1.00000
+ 382 5.65323 1.00000 5.65323 1.00000
+ 383 5.66776 1.00000 5.66776 1.00000
+ 384 5.74187 1.00000 5.74187 1.00000
+ 385 7.48752 0.99989 7.48752 0.99989
+ 386 7.55310 0.99979 7.55310 0.99979
+ 387 7.92534 0.99141 7.92534 0.99141
+ 388 8.87136 0.00891 8.87136 0.00891
+ 389 11.72264 0.00000 11.72264 0.00000
+ 390 11.91655 0.00000 11.91655 0.00000
+ 391 12.43932 0.00000 12.43932 0.00000
+ 392 12.53650 0.00000 12.53650 0.00000
+ 393 12.54610 0.00000 12.54610 0.00000
+ 394 12.55712 0.00000 12.55712 0.00000
+ 395 12.60046 0.00000 12.60046 0.00000
+ 396 12.60851 0.00000 12.60851 0.00000
+ 397 12.66597 0.00000 12.66597 0.00000
+ 398 12.75714 0.00000 12.75714 0.00000
+ 399 12.78091 0.00000 12.78091 0.00000
+ 400 12.96416 0.00000 12.96416 0.00000
+ 401 13.13239 0.00000 13.13239 0.00000
+ 402 13.21935 0.00000 13.21935 0.00000
+ 403 13.22479 0.00000 13.22479 0.00000
+ 404 13.38942 0.00000 13.38942 0.00000
+ 405 13.94547 0.00000 13.94547 0.00000
+ 406 14.05514 0.00000 14.05514 0.00000
+ 407 14.08942 0.00000 14.08942 0.00000
+ 408 14.13664 0.00000 14.13664 0.00000
+ 409 14.19389 0.00000 14.19389 0.00000
+ 410 14.22664 0.00000 14.22664 0.00000
+ 411 14.36781 0.00000 14.36781 0.00000
+ 412 14.45383 0.00000 14.45383 0.00000
+ 413 14.52292 0.00000 14.52292 0.00000
+ 414 14.56392 0.00000 14.56392 0.00000
+ 415 14.62358 0.00000 14.62358 0.00000
+ 416 14.62596 0.00000 14.62596 0.00000
+ 417 14.78394 0.00000 14.78394 0.00000
+ 418 14.87052 0.00000 14.87052 0.00000
+ 419 14.95082 0.00000 14.95082 0.00000
+ 420 15.03601 0.00000 15.03601 0.00000
+ 421 15.03973 0.00000 15.03973 0.00000
+ 422 15.08278 0.00000 15.08278 0.00000
+ 423 15.17233 0.00000 15.17233 0.00000
+ 424 15.18951 0.00000 15.18951 0.00000
+ 425 15.28053 0.00000 15.28053 0.00000
+ 426 15.33224 0.00000 15.33224 0.00000
+ 427 15.35682 0.00000 15.35682 0.00000
+ 428 15.44797 0.00000 15.44797 0.00000
+ 429 15.49542 0.00000 15.49542 0.00000
+ 430 15.56419 0.00000 15.56419 0.00000
+ 431 15.64081 0.00000 15.64081 0.00000
+ 432 15.71459 0.00000 15.71459 0.00000
+ 433 15.75248 0.00000 15.75248 0.00000
+ 434 15.77499 0.00000 15.77499 0.00000
+ 435 15.83131 0.00000 15.83131 0.00000
+ 436 15.90716 0.00000 15.90716 0.00000
+ 437 15.92206 0.00000 15.92206 0.00000
+ 438 15.98021 0.00000 15.98021 0.00000
+ 439 16.22252 0.00000 16.22252 0.00000
+ 440 16.37179 0.00000 16.37179 0.00000
+ 441 16.38797 0.00000 16.38797 0.00000
+ 442 16.43205 0.00000 16.43205 0.00000
+ 443 16.49076 0.00000 16.49076 0.00000
+ 444 16.50422 0.00000 16.50422 0.00000
+ 445 16.56558 0.00000 16.56558 0.00000
+ 446 16.67474 0.00000 16.67474 0.00000
+ 447 16.69630 0.00000 16.69630 0.00000
+ 448 16.72858 0.00000 16.72858 0.00000
+ 449 16.77576 0.00000 16.77576 0.00000
+ 450 16.80646 0.00000 16.80646 0.00000
+ 451 16.81455 0.00000 16.81455 0.00000
+ 452 16.84504 0.00000 16.84504 0.00000
+ 453 16.97552 0.00000 16.97552 0.00000
+ 454 17.04133 0.00000 17.04133 0.00000
+ 455 17.05052 0.00000 17.05052 0.00000
+ 456 17.07854 0.00000 17.07854 0.00000
+ 457 17.11064 0.00000 17.11064 0.00000
+ 458 17.15185 0.00000 17.15185 0.00000
+ 459 17.21259 0.00000 17.21259 0.00000
+ 460 17.24876 0.00000 17.24876 0.00000
+ 461 17.25663 0.00000 17.25663 0.00000
+ 462 17.27527 0.00000 17.27527 0.00000
+ 463 17.31676 0.00000 17.31676 0.00000
+ 464 17.35032 0.00000 17.35032 0.00000
+ 465 17.36421 0.00000 17.36421 0.00000
+ 466 17.44258 0.00000 17.44258 0.00000
+ 467 17.46761 0.00000 17.46761 0.00000
+ 468 17.52943 0.00000 17.52943 0.00000
+ 469 17.59210 0.00000 17.59210 0.00000
+
+Fermi level: 8.40018
+
+Gap: 0.946 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00629 -0.00825 -0.02546
+ 1 Mg 0.01172 -0.03652 -0.00117
+ 2 Mg -0.01630 0.01723 -0.01520
+ 3 Mg -0.00247 0.00297 0.03267
+ 4 Mg -0.02024 0.01060 -0.02157
+ 5 Mg 0.00317 -0.02159 0.01541
+ 6 Mg -0.01510 0.00154 -0.02268
+ 7 Mg -0.00149 0.00666 -0.01297
+ 8 Mg 0.00298 -0.00930 0.00061
+ 9 Mg -0.00046 0.00826 -0.03205
+ 10 Mg 0.03340 -0.01079 -0.04128
+ 11 Mg -0.02541 0.08811 -0.01867
+ 12 Mg 0.02318 -0.01781 0.01904
+ 13 Mg 0.04448 0.03151 0.01057
+ 14 Mg -0.01324 0.01309 -0.02469
+ 15 Mg -0.02712 0.01090 -0.04306
+ 16 Mg 0.04113 0.01315 0.00880
+ 17 Mg 0.02778 0.00304 -0.00105
+ 18 Mg -0.01274 0.00245 -0.00659
+ 19 Mg -0.01379 -0.01516 -0.02829
+ 20 Mg -0.02659 0.00559 -0.01781
+ 21 Mg -0.02106 0.03174 -0.02363
+ 22 Mg -0.01024 -0.02162 0.00005
+ 23 Mg 0.02750 0.01570 0.00760
+ 24 Mg 0.00779 -0.01581 0.02893
+ 25 Mg 0.00933 0.03965 0.03434
+ 26 Mg -0.00106 -0.01543 0.03344
+ 27 Mg 0.01412 -0.01906 0.00855
+ 28 Mg -0.01660 0.00606 0.04057
+ 29 Mg -0.00013 -0.03907 0.00248
+ 30 Mg -0.00109 -0.00960 0.00272
+ 31 Mg 0.01757 -0.00138 0.00897
+ 32 Mg -0.00354 -0.00568 -0.01825
+ 33 Mg -0.04596 -0.02312 0.00344
+ 34 Mg 0.00756 -0.02149 -0.00934
+ 35 Mg 0.02910 0.01035 0.01535
+ 36 Mg -0.02026 0.02152 0.04786
+ 37 Mg -0.01292 0.00021 0.02063
+ 38 Mg -0.02017 -0.01119 -0.01899
+ 39 Mg 0.02968 -0.00736 0.01664
+ 40 Mg -0.00199 -0.00368 0.01835
+ 41 Mg -0.01963 -0.00609 0.02430
+ 42 Mg -0.00836 0.02135 -0.02196
+ 43 Mg -0.01131 -0.00743 -0.01454
+ 44 Mg 0.02050 0.00467 -0.00129
+ 45 Mg -0.01187 0.00858 0.02677
+ 46 Mg -0.00041 0.00034 0.00256
+ 47 Mg -0.01714 -0.02854 -0.04109
+ 48 O 0.00834 -0.03200 0.00762
+ 49 O 0.05602 -0.01067 0.03380
+ 50 O 0.00445 -0.01150 -0.00041
+ 51 O 0.00566 0.00487 -0.00335
+ 52 O 0.03296 0.01023 0.00678
+ 53 O 0.00378 0.01531 -0.03132
+ 54 O -0.04648 0.02584 0.00714
+ 55 O -0.00169 0.02906 0.01507
+ 56 O -0.01657 0.01420 -0.04296
+ 57 O -0.01992 0.00328 0.00865
+ 58 O -0.07753 0.01152 -0.00054
+ 59 O 0.01957 -0.00850 0.01328
+ 60 O -0.00112 -0.04135 -0.01652
+ 61 O -0.00350 -0.03471 -0.01981
+ 62 O 0.01060 0.00650 -0.01562
+ 63 O -0.03400 0.00618 -0.00861
+ 64 O 0.00164 0.02689 0.01138
+ 65 O -0.05632 0.02974 0.00184
+ 66 O 0.00378 -0.03588 0.00598
+ 67 O -0.02966 0.00986 -0.03372
+ 68 O 0.00788 -0.00498 0.01599
+ 69 O 0.03841 0.02968 -0.06130
+ 70 O 0.00479 -0.03366 0.00376
+ 71 O 0.00660 -0.00467 -0.00544
+ 72 O 0.03522 -0.00560 0.00272
+ 73 O -0.00752 -0.03420 -0.01446
+ 74 O -0.01523 0.11551 0.01076
+ 75 O 0.02232 0.02708 -0.00690
+ 76 O 0.02147 0.03894 -0.02771
+ 77 O 0.01689 0.04366 -0.03853
+ 78 O -0.00099 -0.01291 0.00173
+ 79 O 0.01507 0.00899 -0.00802
+ 80 O 0.02510 0.01581 0.00113
+ 81 O -0.01165 0.00897 0.01408
+ 82 O 0.00605 -0.01432 0.02208
+ 83 O -0.00380 -0.00619 -0.00007
+ 84 O -0.01650 0.00200 0.03134
+ 85 O -0.02082 -0.00023 0.00526
+ 86 O 0.00263 -0.00439 0.00815
+ 87 O 0.00030 -0.02024 0.06544
+ 88 O -0.02531 0.01651 0.02190
+ 89 O -0.01741 0.00842 0.02381
+ 90 O 0.01227 -0.03601 0.00401
+ 91 O -0.00592 0.00266 0.00154
+ 92 O 0.02132 0.01278 -0.00048
+ 93 O 0.00314 -0.00515 0.00626
+ 94 O -0.01411 -0.01586 0.02661
+ 95 O -0.01819 0.02274 -0.02595
+ 96 O 0.05528 -0.02002 0.09111
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMO MgOOMg
+ MgO Mg MggO Mg
+ O MO O O OMOO
+ OMgMg O MOMgMg Mg O
+ OMg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.298459 0.185624 7.878086 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.628868 -2.120202 7.126623 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.152586 5.289754 7.783147 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.419624 2.925926 7.066683 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.906953 0.085002 7.895572 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.708163 0.559889 6.431446 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.585957 -2.249624 7.116470 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.046744 -1.834588 5.700082 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.674050 -1.267369 4.297370 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.022946 5.191245 7.820607 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.648064 5.675388 6.355773 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.811975 2.819906 7.266597 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.713035 3.198513 5.721281 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.838701 3.837836 4.278161 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.481104 0.518996 6.474814 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.950232 0.781338 5.083305 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.677339 1.434211 3.603200 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.113035 -1.747955 5.701136 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625599 -1.384386 4.224553 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007999 -0.782942 2.866664 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.569924 5.621053 6.415726 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.077503 6.084721 4.842514 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.732391 6.699409 3.512007 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.261399 3.320473 5.730090 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.699292 3.605124 4.390910 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.926454 4.434645 2.800424 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.001290 1.045968 5.014424 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.451548 1.430278 3.583194 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.874896 1.864192 2.194059 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.173400 -0.801478 2.819657 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.633980 -0.371407 1.367278 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.011580 0.046368 -0.010722 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.077441 6.104810 4.964798 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.565123 6.556823 3.478318 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.007810 7.161505 2.007463 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.235195 4.217881 2.839599 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.721778 4.716573 1.411449 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.801938 5.134013 0.043761 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.040595 1.933582 2.170263 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.457703 2.358910 0.725989 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.718818 -0.389884 1.415693 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.180909 0.008146 -0.027842 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.098389 7.021576 2.123692 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.602112 7.429810 0.640672 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.864433 4.685986 1.502790 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.343530 5.077282 -0.007425 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.626384 2.330084 0.779726 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.699302 7.489492 0.679408 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.027248 4.267164 4.376803 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.311741 -0.159515 4.651959 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.225930 7.746731 3.894654 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.377201 4.890413 4.604204 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.128761 2.625508 3.943465 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.964353 -0.304799 4.724332 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.867155 0.358561 3.225789 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.917866 7.778385 3.842831 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.792947 8.261872 2.462110 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.309015 8.615958 1.014254 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.131987 5.253587 4.544413 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.828842 5.418670 3.177470 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.140220 2.033838 3.996480 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.755841 3.072495 2.541593 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.186688 3.493626 1.108712 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.885582 0.173874 3.150647 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.883003 0.729104 1.738909 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.913150 1.163468 0.387739 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.839006 8.276389 2.366640 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.879572 8.708113 1.003707 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.715366 6.456927 8.193827 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.912210 5.770770 2.863765 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.775348 5.985193 1.739087 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.010065 6.235364 0.488431 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.575068 3.023016 2.503817 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.019970 3.507576 1.119764 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.649693 1.244994 8.297085 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.366170 0.798570 1.749553 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.720080 1.230357 0.374187 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.294845 -1.023556 7.524490 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.431312 6.452805 8.123061 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.238091 6.860507 6.745782 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.711184 7.191495 5.313023 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.469124 5.833443 1.675659 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.918049 6.334928 0.197910 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.548559 4.075993 7.543718 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.549905 1.328296 8.184026 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.167885 1.748433 6.813985 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.623587 2.037292 5.458930 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.846202 -1.029301 7.500379 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.525098 -0.535873 6.105012 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.865732 6.757278 6.733837 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.637561 7.351745 5.388300 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.695451 4.032111 7.408276 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.412564 4.502275 6.023428 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.104281 1.613316 6.848487 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.569435 2.155131 5.342847 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.776627 -0.740325 6.108610 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.086684 4.358781 6.417477 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:25:28 100.663111 -4.46 +0.0000
+iter: 2 18:25:33 100.663033 -5.47 -4.08c +0.0000
+iter: 3 18:25:38 100.662994c -6.53 -4.09c +0.0000
+iter: 4 18:25:43 100.662847c -6.44 -4.14c +0.0000
+iter: 5 18:25:49 100.662860c -6.92 -4.43c +0.0000
+iter: 6 18:25:54 100.662951c -7.54c -4.77c +0.0000
+
+Converged after 6 iterations.
+
+Dipole moment: (-9.747999, -6.352239, 4.402115) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1193.900503
+Potential: +1838.568926
+External: +0.000000
+XC: -553.137196
+Entropy (-ST): -0.020675
+Local: +9.142062
+SIC: +0.000000
+--------------------------
+Free energy: +100.652614
+Extrapolated: +100.662951
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05494 1.00000 -67.05494 1.00000
+ 1 -67.02844 1.00000 -67.02844 1.00000
+ 2 -67.02620 1.00000 -67.02620 1.00000
+ 3 -67.00970 1.00000 -67.00970 1.00000
+ 4 -67.00494 1.00000 -67.00494 1.00000
+ 5 -67.00331 1.00000 -67.00331 1.00000
+ 6 -67.00258 1.00000 -67.00258 1.00000
+ 7 -66.99429 1.00000 -66.99429 1.00000
+ 8 -66.99400 1.00000 -66.99400 1.00000
+ 9 -66.99131 1.00000 -66.99131 1.00000
+ 10 -66.99056 1.00000 -66.99056 1.00000
+ 11 -66.98878 1.00000 -66.98878 1.00000
+ 12 -66.98376 1.00000 -66.98376 1.00000
+ 13 -66.94383 1.00000 -66.94383 1.00000
+ 14 -66.94260 1.00000 -66.94260 1.00000
+ 15 -66.89547 1.00000 -66.89547 1.00000
+ 16 -66.88367 1.00000 -66.88367 1.00000
+ 17 -66.88256 1.00000 -66.88256 1.00000
+ 18 -66.87224 1.00000 -66.87224 1.00000
+ 19 -66.86462 1.00000 -66.86462 1.00000
+ 20 -66.85227 1.00000 -66.85227 1.00000
+ 21 -66.84178 1.00000 -66.84178 1.00000
+ 22 -66.83840 1.00000 -66.83840 1.00000
+ 23 -66.82510 1.00000 -66.82510 1.00000
+ 24 -66.80060 1.00000 -66.80060 1.00000
+ 25 -66.79751 1.00000 -66.79751 1.00000
+ 26 -66.78396 1.00000 -66.78396 1.00000
+ 27 -66.78087 1.00000 -66.78087 1.00000
+ 28 -66.74437 1.00000 -66.74437 1.00000
+ 29 -66.73906 1.00000 -66.73906 1.00000
+ 30 -66.73490 1.00000 -66.73490 1.00000
+ 31 -66.73417 1.00000 -66.73417 1.00000
+ 32 -66.70648 1.00000 -66.70648 1.00000
+ 33 -66.70264 1.00000 -66.70264 1.00000
+ 34 -66.69957 1.00000 -66.69957 1.00000
+ 35 -66.69164 1.00000 -66.69164 1.00000
+ 36 -66.62466 1.00000 -66.62466 1.00000
+ 37 -66.62293 1.00000 -66.62293 1.00000
+ 38 -66.59050 1.00000 -66.59050 1.00000
+ 39 -66.58889 1.00000 -66.58889 1.00000
+ 40 -66.56287 1.00000 -66.56287 1.00000
+ 41 -66.49901 1.00000 -66.49901 1.00000
+ 42 -66.49369 1.00000 -66.49369 1.00000
+ 43 -66.49119 1.00000 -66.49119 1.00000
+ 44 -66.28062 1.00000 -66.28062 1.00000
+ 45 -66.27859 1.00000 -66.27859 1.00000
+ 46 -66.27162 1.00000 -66.27162 1.00000
+ 47 -66.20798 1.00000 -66.20798 1.00000
+ 48 -33.81429 1.00000 -33.81429 1.00000
+ 49 -33.78829 1.00000 -33.78829 1.00000
+ 50 -33.78657 1.00000 -33.78657 1.00000
+ 51 -33.78494 1.00000 -33.78494 1.00000
+ 52 -33.78222 1.00000 -33.78222 1.00000
+ 53 -33.77716 1.00000 -33.77716 1.00000
+ 54 -33.77426 1.00000 -33.77426 1.00000
+ 55 -33.77126 1.00000 -33.77126 1.00000
+ 56 -33.76494 1.00000 -33.76494 1.00000
+ 57 -33.76052 1.00000 -33.76052 1.00000
+ 58 -33.75968 1.00000 -33.75968 1.00000
+ 59 -33.75900 1.00000 -33.75900 1.00000
+ 60 -33.75607 1.00000 -33.75607 1.00000
+ 61 -33.75512 1.00000 -33.75512 1.00000
+ 62 -33.75420 1.00000 -33.75420 1.00000
+ 63 -33.75243 1.00000 -33.75243 1.00000
+ 64 -33.75117 1.00000 -33.75117 1.00000
+ 65 -33.75067 1.00000 -33.75067 1.00000
+ 66 -33.74736 1.00000 -33.74736 1.00000
+ 67 -33.74146 1.00000 -33.74146 1.00000
+ 68 -33.74020 1.00000 -33.74020 1.00000
+ 69 -33.73871 1.00000 -33.73871 1.00000
+ 70 -33.73156 1.00000 -33.73156 1.00000
+ 71 -33.73070 1.00000 -33.73070 1.00000
+ 72 -33.72934 1.00000 -33.72934 1.00000
+ 73 -33.72675 1.00000 -33.72675 1.00000
+ 74 -33.72594 1.00000 -33.72594 1.00000
+ 75 -33.72392 1.00000 -33.72392 1.00000
+ 76 -33.72244 1.00000 -33.72244 1.00000
+ 77 -33.71714 1.00000 -33.71714 1.00000
+ 78 -33.71523 1.00000 -33.71523 1.00000
+ 79 -33.71454 1.00000 -33.71454 1.00000
+ 80 -33.71305 1.00000 -33.71305 1.00000
+ 81 -33.71082 1.00000 -33.71082 1.00000
+ 82 -33.71045 1.00000 -33.71045 1.00000
+ 83 -33.70819 1.00000 -33.70819 1.00000
+ 84 -33.70566 1.00000 -33.70566 1.00000
+ 85 -33.70501 1.00000 -33.70501 1.00000
+ 86 -33.69892 1.00000 -33.69892 1.00000
+ 87 -33.68261 1.00000 -33.68261 1.00000
+ 88 -33.68178 1.00000 -33.68178 1.00000
+ 89 -33.67621 1.00000 -33.67621 1.00000
+ 90 -33.67537 1.00000 -33.67537 1.00000
+ 91 -33.66982 1.00000 -33.66982 1.00000
+ 92 -33.66407 1.00000 -33.66407 1.00000
+ 93 -33.64739 1.00000 -33.64739 1.00000
+ 94 -33.63592 1.00000 -33.63592 1.00000
+ 95 -33.63513 1.00000 -33.63513 1.00000
+ 96 -33.63193 1.00000 -33.63193 1.00000
+ 97 -33.62453 1.00000 -33.62453 1.00000
+ 98 -33.61721 1.00000 -33.61721 1.00000
+ 99 -33.61691 1.00000 -33.61691 1.00000
+ 100 -33.61570 1.00000 -33.61570 1.00000
+ 101 -33.61358 1.00000 -33.61358 1.00000
+ 102 -33.60877 1.00000 -33.60877 1.00000
+ 103 -33.60721 1.00000 -33.60721 1.00000
+ 104 -33.60488 1.00000 -33.60488 1.00000
+ 105 -33.60394 1.00000 -33.60394 1.00000
+ 106 -33.60277 1.00000 -33.60277 1.00000
+ 107 -33.60111 1.00000 -33.60111 1.00000
+ 108 -33.59556 1.00000 -33.59556 1.00000
+ 109 -33.58910 1.00000 -33.58910 1.00000
+ 110 -33.58801 1.00000 -33.58801 1.00000
+ 111 -33.58564 1.00000 -33.58564 1.00000
+ 112 -33.58136 1.00000 -33.58136 1.00000
+ 113 -33.57880 1.00000 -33.57880 1.00000
+ 114 -33.57435 1.00000 -33.57435 1.00000
+ 115 -33.56915 1.00000 -33.56915 1.00000
+ 116 -33.56332 1.00000 -33.56332 1.00000
+ 117 -33.56131 1.00000 -33.56131 1.00000
+ 118 -33.56084 1.00000 -33.56084 1.00000
+ 119 -33.55396 1.00000 -33.55396 1.00000
+ 120 -33.55236 1.00000 -33.55236 1.00000
+ 121 -33.54965 1.00000 -33.54965 1.00000
+ 122 -33.53964 1.00000 -33.53964 1.00000
+ 123 -33.53669 1.00000 -33.53669 1.00000
+ 124 -33.53002 1.00000 -33.53002 1.00000
+ 125 -33.52702 1.00000 -33.52702 1.00000
+ 126 -33.51855 1.00000 -33.51855 1.00000
+ 127 -33.51566 1.00000 -33.51566 1.00000
+ 128 -33.51355 1.00000 -33.51355 1.00000
+ 129 -33.51101 1.00000 -33.51101 1.00000
+ 130 -33.50772 1.00000 -33.50772 1.00000
+ 131 -33.50304 1.00000 -33.50304 1.00000
+ 132 -33.49167 1.00000 -33.49167 1.00000
+ 133 -33.48699 1.00000 -33.48699 1.00000
+ 134 -33.48487 1.00000 -33.48487 1.00000
+ 135 -33.48394 1.00000 -33.48394 1.00000
+ 136 -33.48167 1.00000 -33.48167 1.00000
+ 137 -33.47169 1.00000 -33.47169 1.00000
+ 138 -33.47091 1.00000 -33.47091 1.00000
+ 139 -33.46905 1.00000 -33.46905 1.00000
+ 140 -33.46830 1.00000 -33.46830 1.00000
+ 141 -33.46433 1.00000 -33.46433 1.00000
+ 142 -33.46266 1.00000 -33.46266 1.00000
+ 143 -33.46235 1.00000 -33.46235 1.00000
+ 144 -33.45502 1.00000 -33.45502 1.00000
+ 145 -33.45015 1.00000 -33.45015 1.00000
+ 146 -33.44810 1.00000 -33.44810 1.00000
+ 147 -33.44533 1.00000 -33.44533 1.00000
+ 148 -33.44400 1.00000 -33.44400 1.00000
+ 149 -33.43661 1.00000 -33.43661 1.00000
+ 150 -33.43278 1.00000 -33.43278 1.00000
+ 151 -33.43167 1.00000 -33.43167 1.00000
+ 152 -33.41070 1.00000 -33.41070 1.00000
+ 153 -33.40766 1.00000 -33.40766 1.00000
+ 154 -33.40330 1.00000 -33.40330 1.00000
+ 155 -33.38416 1.00000 -33.38416 1.00000
+ 156 -33.38263 1.00000 -33.38263 1.00000
+ 157 -33.37895 1.00000 -33.37895 1.00000
+ 158 -33.36423 1.00000 -33.36423 1.00000
+ 159 -33.36247 1.00000 -33.36247 1.00000
+ 160 -33.34978 1.00000 -33.34978 1.00000
+ 161 -33.33841 1.00000 -33.33841 1.00000
+ 162 -33.33359 1.00000 -33.33359 1.00000
+ 163 -33.33001 1.00000 -33.33001 1.00000
+ 164 -33.32188 1.00000 -33.32188 1.00000
+ 165 -33.32098 1.00000 -33.32098 1.00000
+ 166 -33.31906 1.00000 -33.31906 1.00000
+ 167 -33.31611 1.00000 -33.31611 1.00000
+ 168 -33.30838 1.00000 -33.30838 1.00000
+ 169 -33.28096 1.00000 -33.28096 1.00000
+ 170 -33.26439 1.00000 -33.26439 1.00000
+ 171 -33.25576 1.00000 -33.25576 1.00000
+ 172 -33.25551 1.00000 -33.25551 1.00000
+ 173 -33.25088 1.00000 -33.25088 1.00000
+ 174 -33.24977 1.00000 -33.24977 1.00000
+ 175 -33.24720 1.00000 -33.24720 1.00000
+ 176 -33.23474 1.00000 -33.23474 1.00000
+ 177 -33.18795 1.00000 -33.18795 1.00000
+ 178 -33.18479 1.00000 -33.18479 1.00000
+ 179 -33.18016 1.00000 -33.18016 1.00000
+ 180 -33.04911 1.00000 -33.04911 1.00000
+ 181 -33.04787 1.00000 -33.04787 1.00000
+ 182 -33.03169 1.00000 -33.03169 1.00000
+ 183 -33.02480 1.00000 -33.02480 1.00000
+ 184 -33.02149 1.00000 -33.02149 1.00000
+ 185 -33.01472 1.00000 -33.01472 1.00000
+ 186 -32.99277 1.00000 -32.99277 1.00000
+ 187 -32.97123 1.00000 -32.97123 1.00000
+ 188 -32.95176 1.00000 -32.95176 1.00000
+ 189 -32.94962 1.00000 -32.94962 1.00000
+ 190 -32.93737 1.00000 -32.93737 1.00000
+ 191 -32.89182 1.00000 -32.89182 1.00000
+ 192 -14.46864 1.00000 -14.46864 1.00000
+ 193 -14.00727 1.00000 -14.00727 1.00000
+ 194 -13.96815 1.00000 -13.96815 1.00000
+ 195 -13.96540 1.00000 -13.96540 1.00000
+ 196 -13.92436 1.00000 -13.92436 1.00000
+ 197 -13.92314 1.00000 -13.92314 1.00000
+ 198 -13.89634 1.00000 -13.89634 1.00000
+ 199 -13.81919 1.00000 -13.81919 1.00000
+ 200 -13.77727 1.00000 -13.77727 1.00000
+ 201 -13.76763 1.00000 -13.76763 1.00000
+ 202 -13.73524 1.00000 -13.73524 1.00000
+ 203 -13.69188 1.00000 -13.69188 1.00000
+ 204 -13.64332 1.00000 -13.64332 1.00000
+ 205 -13.59970 1.00000 -13.59970 1.00000
+ 206 -13.58229 1.00000 -13.58229 1.00000
+ 207 -13.54130 1.00000 -13.54130 1.00000
+ 208 -13.52445 1.00000 -13.52445 1.00000
+ 209 -13.49629 1.00000 -13.49629 1.00000
+ 210 -13.47858 1.00000 -13.47858 1.00000
+ 211 -13.44629 1.00000 -13.44629 1.00000
+ 212 -13.43237 1.00000 -13.43237 1.00000
+ 213 -13.43122 1.00000 -13.43122 1.00000
+ 214 -13.42764 1.00000 -13.42764 1.00000
+ 215 -13.41544 1.00000 -13.41544 1.00000
+ 216 -13.40285 1.00000 -13.40285 1.00000
+ 217 -13.38343 1.00000 -13.38343 1.00000
+ 218 -13.37471 1.00000 -13.37471 1.00000
+ 219 -13.37332 1.00000 -13.37332 1.00000
+ 220 -13.35873 1.00000 -13.35873 1.00000
+ 221 -13.33641 1.00000 -13.33641 1.00000
+ 222 -13.31952 1.00000 -13.31952 1.00000
+ 223 -13.31230 1.00000 -13.31230 1.00000
+ 224 -13.30242 1.00000 -13.30242 1.00000
+ 225 -13.29458 1.00000 -13.29458 1.00000
+ 226 -13.27857 1.00000 -13.27857 1.00000
+ 227 -13.21781 1.00000 -13.21781 1.00000
+ 228 -13.21730 1.00000 -13.21730 1.00000
+ 229 -13.20794 1.00000 -13.20794 1.00000
+ 230 -13.19859 1.00000 -13.19859 1.00000
+ 231 -13.16146 1.00000 -13.16146 1.00000
+ 232 -13.11677 1.00000 -13.11677 1.00000
+ 233 -13.10922 1.00000 -13.10922 1.00000
+ 234 -13.09684 1.00000 -13.09684 1.00000
+ 235 -13.06200 1.00000 -13.06200 1.00000
+ 236 -12.58400 1.00000 -12.58400 1.00000
+ 237 -12.25632 1.00000 -12.25632 1.00000
+ 238 -12.19006 1.00000 -12.19006 1.00000
+ 239 -12.17478 1.00000 -12.17478 1.00000
+ 240 -11.04212 1.00000 -11.04212 1.00000
+ 241 0.37440 1.00000 0.37440 1.00000
+ 242 0.37965 1.00000 0.37965 1.00000
+ 243 0.38350 1.00000 0.38350 1.00000
+ 244 0.39649 1.00000 0.39649 1.00000
+ 245 0.83513 1.00000 0.83513 1.00000
+ 246 0.86504 1.00000 0.86504 1.00000
+ 247 0.95036 1.00000 0.95036 1.00000
+ 248 1.18305 1.00000 1.18305 1.00000
+ 249 1.26352 1.00000 1.26352 1.00000
+ 250 1.27326 1.00000 1.27326 1.00000
+ 251 1.31307 1.00000 1.31307 1.00000
+ 252 1.36194 1.00000 1.36194 1.00000
+ 253 1.38350 1.00000 1.38350 1.00000
+ 254 1.42620 1.00000 1.42620 1.00000
+ 255 1.42988 1.00000 1.42988 1.00000
+ 256 1.43983 1.00000 1.43983 1.00000
+ 257 1.47533 1.00000 1.47533 1.00000
+ 258 1.49377 1.00000 1.49377 1.00000
+ 259 1.50549 1.00000 1.50549 1.00000
+ 260 1.51211 1.00000 1.51211 1.00000
+ 261 1.52390 1.00000 1.52390 1.00000
+ 262 1.56994 1.00000 1.56994 1.00000
+ 263 1.57714 1.00000 1.57714 1.00000
+ 264 1.61635 1.00000 1.61635 1.00000
+ 265 1.64499 1.00000 1.64499 1.00000
+ 266 1.68210 1.00000 1.68210 1.00000
+ 267 1.68396 1.00000 1.68396 1.00000
+ 268 1.73769 1.00000 1.73769 1.00000
+ 269 1.75362 1.00000 1.75362 1.00000
+ 270 1.82108 1.00000 1.82108 1.00000
+ 271 1.84024 1.00000 1.84024 1.00000
+ 272 1.85958 1.00000 1.85958 1.00000
+ 273 1.87626 1.00000 1.87626 1.00000
+ 274 1.98275 1.00000 1.98275 1.00000
+ 275 2.04960 1.00000 2.04960 1.00000
+ 276 2.06845 1.00000 2.06845 1.00000
+ 277 2.09468 1.00000 2.09468 1.00000
+ 278 2.17503 1.00000 2.17503 1.00000
+ 279 2.19229 1.00000 2.19229 1.00000
+ 280 2.25750 1.00000 2.25750 1.00000
+ 281 2.35449 1.00000 2.35449 1.00000
+ 282 2.39286 1.00000 2.39286 1.00000
+ 283 2.41792 1.00000 2.41792 1.00000
+ 284 2.44082 1.00000 2.44082 1.00000
+ 285 2.46680 1.00000 2.46680 1.00000
+ 286 2.50925 1.00000 2.50925 1.00000
+ 287 2.56029 1.00000 2.56029 1.00000
+ 288 2.57434 1.00000 2.57434 1.00000
+ 289 2.63542 1.00000 2.63542 1.00000
+ 290 2.64588 1.00000 2.64588 1.00000
+ 291 2.65906 1.00000 2.65906 1.00000
+ 292 2.67159 1.00000 2.67159 1.00000
+ 293 2.71425 1.00000 2.71425 1.00000
+ 294 2.80642 1.00000 2.80642 1.00000
+ 295 2.82248 1.00000 2.82248 1.00000
+ 296 2.90054 1.00000 2.90054 1.00000
+ 297 2.90773 1.00000 2.90773 1.00000
+ 298 3.00611 1.00000 3.00611 1.00000
+ 299 3.09153 1.00000 3.09153 1.00000
+ 300 3.10767 1.00000 3.10767 1.00000
+ 301 3.18083 1.00000 3.18083 1.00000
+ 302 3.24853 1.00000 3.24853 1.00000
+ 303 3.25199 1.00000 3.25199 1.00000
+ 304 3.34182 1.00000 3.34182 1.00000
+ 305 3.42940 1.00000 3.42940 1.00000
+ 306 3.47763 1.00000 3.47763 1.00000
+ 307 3.52686 1.00000 3.52686 1.00000
+ 308 3.55671 1.00000 3.55671 1.00000
+ 309 3.60449 1.00000 3.60449 1.00000
+ 310 3.65088 1.00000 3.65088 1.00000
+ 311 3.92261 1.00000 3.92261 1.00000
+ 312 3.96077 1.00000 3.96077 1.00000
+ 313 3.97218 1.00000 3.97218 1.00000
+ 314 4.00096 1.00000 4.00096 1.00000
+ 315 4.00396 1.00000 4.00396 1.00000
+ 316 4.03546 1.00000 4.03546 1.00000
+ 317 4.03900 1.00000 4.03900 1.00000
+ 318 4.05354 1.00000 4.05354 1.00000
+ 319 4.07195 1.00000 4.07195 1.00000
+ 320 4.10089 1.00000 4.10089 1.00000
+ 321 4.10709 1.00000 4.10709 1.00000
+ 322 4.13753 1.00000 4.13753 1.00000
+ 323 4.16319 1.00000 4.16319 1.00000
+ 324 4.19180 1.00000 4.19180 1.00000
+ 325 4.20753 1.00000 4.20753 1.00000
+ 326 4.21305 1.00000 4.21305 1.00000
+ 327 4.23868 1.00000 4.23868 1.00000
+ 328 4.25420 1.00000 4.25420 1.00000
+ 329 4.26956 1.00000 4.26956 1.00000
+ 330 4.28900 1.00000 4.28900 1.00000
+ 331 4.28987 1.00000 4.28987 1.00000
+ 332 4.31922 1.00000 4.31922 1.00000
+ 333 4.32361 1.00000 4.32361 1.00000
+ 334 4.32995 1.00000 4.32995 1.00000
+ 335 4.36726 1.00000 4.36726 1.00000
+ 336 4.37038 1.00000 4.37038 1.00000
+ 337 4.39879 1.00000 4.39879 1.00000
+ 338 4.41394 1.00000 4.41394 1.00000
+ 339 4.44823 1.00000 4.44823 1.00000
+ 340 4.46681 1.00000 4.46681 1.00000
+ 341 4.48942 1.00000 4.48942 1.00000
+ 342 4.50022 1.00000 4.50022 1.00000
+ 343 4.52187 1.00000 4.52187 1.00000
+ 344 4.53028 1.00000 4.53028 1.00000
+ 345 4.54204 1.00000 4.54204 1.00000
+ 346 4.56182 1.00000 4.56182 1.00000
+ 347 4.56296 1.00000 4.56296 1.00000
+ 348 4.58395 1.00000 4.58395 1.00000
+ 349 4.59120 1.00000 4.59120 1.00000
+ 350 4.61854 1.00000 4.61854 1.00000
+ 351 4.62083 1.00000 4.62083 1.00000
+ 352 4.65301 1.00000 4.65301 1.00000
+ 353 4.65386 1.00000 4.65386 1.00000
+ 354 4.69167 1.00000 4.69167 1.00000
+ 355 4.70056 1.00000 4.70056 1.00000
+ 356 4.74187 1.00000 4.74187 1.00000
+ 357 4.76607 1.00000 4.76607 1.00000
+ 358 4.78366 1.00000 4.78366 1.00000
+ 359 4.80075 1.00000 4.80075 1.00000
+ 360 4.80976 1.00000 4.80976 1.00000
+ 361 4.84028 1.00000 4.84028 1.00000
+ 362 4.85824 1.00000 4.85824 1.00000
+ 363 4.86215 1.00000 4.86215 1.00000
+ 364 4.86685 1.00000 4.86685 1.00000
+ 365 4.90441 1.00000 4.90441 1.00000
+ 366 4.97027 1.00000 4.97027 1.00000
+ 367 4.99795 1.00000 4.99795 1.00000
+ 368 5.03248 1.00000 5.03248 1.00000
+ 369 5.06091 1.00000 5.06091 1.00000
+ 370 5.07014 1.00000 5.07014 1.00000
+ 371 5.10525 1.00000 5.10525 1.00000
+ 372 5.14919 1.00000 5.14919 1.00000
+ 373 5.19452 1.00000 5.19452 1.00000
+ 374 5.23978 1.00000 5.23978 1.00000
+ 375 5.27310 1.00000 5.27310 1.00000
+ 376 5.28283 1.00000 5.28283 1.00000
+ 377 5.33946 1.00000 5.33946 1.00000
+ 378 5.43176 1.00000 5.43176 1.00000
+ 379 5.47251 1.00000 5.47251 1.00000
+ 380 5.60278 1.00000 5.60278 1.00000
+ 381 5.60416 1.00000 5.60416 1.00000
+ 382 5.65361 1.00000 5.65361 1.00000
+ 383 5.66896 1.00000 5.66896 1.00000
+ 384 5.74292 1.00000 5.74292 1.00000
+ 385 7.48963 0.99989 7.48963 0.99989
+ 386 7.54834 0.99980 7.54834 0.99980
+ 387 7.92569 0.99140 7.92569 0.99140
+ 388 8.87167 0.00891 8.87167 0.00891
+ 389 11.72253 0.00000 11.72253 0.00000
+ 390 11.91813 0.00000 11.91813 0.00000
+ 391 12.44074 0.00000 12.44074 0.00000
+ 392 12.53892 0.00000 12.53892 0.00000
+ 393 12.54696 0.00000 12.54696 0.00000
+ 394 12.55653 0.00000 12.55653 0.00000
+ 395 12.60059 0.00000 12.60059 0.00000
+ 396 12.60926 0.00000 12.60926 0.00000
+ 397 12.66418 0.00000 12.66418 0.00000
+ 398 12.75795 0.00000 12.75795 0.00000
+ 399 12.78189 0.00000 12.78189 0.00000
+ 400 12.96604 0.00000 12.96604 0.00000
+ 401 13.13078 0.00000 13.13078 0.00000
+ 402 13.22061 0.00000 13.22061 0.00000
+ 403 13.22627 0.00000 13.22627 0.00000
+ 404 13.39045 0.00000 13.39045 0.00000
+ 405 13.94384 0.00000 13.94384 0.00000
+ 406 14.05762 0.00000 14.05762 0.00000
+ 407 14.08874 0.00000 14.08874 0.00000
+ 408 14.13767 0.00000 14.13767 0.00000
+ 409 14.19507 0.00000 14.19507 0.00000
+ 410 14.22836 0.00000 14.22836 0.00000
+ 411 14.36894 0.00000 14.36894 0.00000
+ 412 14.45334 0.00000 14.45334 0.00000
+ 413 14.52451 0.00000 14.52451 0.00000
+ 414 14.56358 0.00000 14.56358 0.00000
+ 415 14.62344 0.00000 14.62344 0.00000
+ 416 14.62927 0.00000 14.62927 0.00000
+ 417 14.78644 0.00000 14.78644 0.00000
+ 418 14.87020 0.00000 14.87020 0.00000
+ 419 14.94997 0.00000 14.94997 0.00000
+ 420 15.03649 0.00000 15.03649 0.00000
+ 421 15.04225 0.00000 15.04225 0.00000
+ 422 15.08546 0.00000 15.08546 0.00000
+ 423 15.17376 0.00000 15.17376 0.00000
+ 424 15.19023 0.00000 15.19023 0.00000
+ 425 15.28105 0.00000 15.28105 0.00000
+ 426 15.33181 0.00000 15.33181 0.00000
+ 427 15.35708 0.00000 15.35708 0.00000
+ 428 15.45000 0.00000 15.45000 0.00000
+ 429 15.49659 0.00000 15.49659 0.00000
+ 430 15.56395 0.00000 15.56395 0.00000
+ 431 15.64074 0.00000 15.64074 0.00000
+ 432 15.71347 0.00000 15.71347 0.00000
+ 433 15.75293 0.00000 15.75293 0.00000
+ 434 15.77367 0.00000 15.77367 0.00000
+ 435 15.83033 0.00000 15.83033 0.00000
+ 436 15.90670 0.00000 15.90670 0.00000
+ 437 15.92104 0.00000 15.92104 0.00000
+ 438 15.98029 0.00000 15.98029 0.00000
+ 439 16.22085 0.00000 16.22085 0.00000
+ 440 16.37056 0.00000 16.37056 0.00000
+ 441 16.38769 0.00000 16.38769 0.00000
+ 442 16.43237 0.00000 16.43237 0.00000
+ 443 16.48987 0.00000 16.48987 0.00000
+ 444 16.50613 0.00000 16.50613 0.00000
+ 445 16.56686 0.00000 16.56686 0.00000
+ 446 16.67391 0.00000 16.67391 0.00000
+ 447 16.69705 0.00000 16.69705 0.00000
+ 448 16.72857 0.00000 16.72857 0.00000
+ 449 16.77582 0.00000 16.77582 0.00000
+ 450 16.80518 0.00000 16.80518 0.00000
+ 451 16.81626 0.00000 16.81626 0.00000
+ 452 16.84763 0.00000 16.84763 0.00000
+ 453 16.97581 0.00000 16.97581 0.00000
+ 454 17.04229 0.00000 17.04229 0.00000
+ 455 17.05190 0.00000 17.05190 0.00000
+ 456 17.07792 0.00000 17.07792 0.00000
+ 457 17.11082 0.00000 17.11082 0.00000
+ 458 17.15098 0.00000 17.15098 0.00000
+ 459 17.21189 0.00000 17.21189 0.00000
+ 460 17.24611 0.00000 17.24611 0.00000
+ 461 17.25822 0.00000 17.25822 0.00000
+ 462 17.27262 0.00000 17.27262 0.00000
+ 463 17.31678 0.00000 17.31678 0.00000
+ 464 17.35237 0.00000 17.35237 0.00000
+ 465 17.36645 0.00000 17.36645 0.00000
+ 466 17.43925 0.00000 17.43925 0.00000
+ 467 17.46835 0.00000 17.46835 0.00000
+ 468 17.52931 0.00000 17.52931 0.00000
+ 469 17.59307 0.00000 17.59307 0.00000
+
+Fermi level: 8.40047
+
+Gap: 0.946 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00548 -0.01439 -0.01580
+ 1 Mg 0.01008 -0.02874 -0.00650
+ 2 Mg -0.00849 0.02282 -0.00897
+ 3 Mg 0.00248 0.00408 0.02486
+ 4 Mg -0.02287 0.00424 -0.02011
+ 5 Mg 0.00623 -0.02186 0.00019
+ 6 Mg -0.00919 -0.00339 -0.01439
+ 7 Mg 0.00036 0.00766 -0.01159
+ 8 Mg -0.00086 -0.01019 -0.00373
+ 9 Mg 0.01405 0.00421 -0.03009
+ 10 Mg 0.02094 -0.01509 -0.04146
+ 11 Mg -0.01561 0.06098 -0.00905
+ 12 Mg 0.02760 -0.00069 0.00667
+ 13 Mg 0.04033 0.03063 0.02036
+ 14 Mg -0.00953 0.00792 -0.02670
+ 15 Mg -0.01623 -0.02118 -0.03352
+ 16 Mg 0.05149 0.00496 0.00569
+ 17 Mg 0.02739 -0.00177 -0.00018
+ 18 Mg -0.01298 0.00310 -0.00404
+ 19 Mg -0.01344 0.00196 -0.02216
+ 20 Mg -0.03136 -0.00223 -0.00525
+ 21 Mg -0.01921 0.00728 -0.02864
+ 22 Mg -0.01683 -0.01630 0.00564
+ 23 Mg 0.02000 0.01702 0.00531
+ 24 Mg -0.00914 -0.00210 0.02824
+ 25 Mg 0.01399 0.03407 0.04087
+ 26 Mg 0.00030 -0.01476 0.01889
+ 27 Mg 0.00078 -0.02173 0.00302
+ 28 Mg -0.02255 -0.00514 0.04702
+ 29 Mg -0.00553 -0.03165 -0.00033
+ 30 Mg -0.00208 -0.01035 -0.00324
+ 31 Mg 0.01396 0.00884 0.01040
+ 32 Mg 0.01158 0.00043 -0.01443
+ 33 Mg -0.03933 -0.02430 -0.00766
+ 34 Mg 0.01486 -0.01324 -0.01112
+ 35 Mg 0.01926 0.00899 0.01593
+ 36 Mg -0.00956 0.02312 0.05007
+ 37 Mg -0.00467 0.00177 0.01968
+ 38 Mg -0.01054 -0.01585 -0.01414
+ 39 Mg 0.01702 -0.00937 0.00984
+ 40 Mg -0.00222 0.00698 0.01817
+ 41 Mg -0.01730 -0.00995 0.02348
+ 42 Mg -0.00820 0.02517 -0.01100
+ 43 Mg -0.01768 -0.00458 0.00094
+ 44 Mg 0.01519 0.00439 0.00573
+ 45 Mg -0.01007 0.01165 0.01990
+ 46 Mg 0.00610 -0.01446 0.00975
+ 47 Mg -0.01606 -0.01924 -0.03586
+ 48 O 0.00977 -0.00576 0.01786
+ 49 O 0.04668 -0.00985 0.03313
+ 50 O 0.00667 -0.00788 -0.00146
+ 51 O 0.00420 -0.00026 -0.00315
+ 52 O 0.03259 0.01087 0.00929
+ 53 O -0.00893 0.02241 -0.01687
+ 54 O -0.04351 0.01922 0.01041
+ 55 O -0.00342 0.01984 0.00949
+ 56 O -0.02246 0.00959 -0.04518
+ 57 O -0.01352 0.00897 0.00680
+ 58 O -0.03790 -0.00961 -0.00120
+ 59 O 0.01026 -0.00992 0.00439
+ 60 O -0.01279 -0.02709 -0.03313
+ 61 O -0.00743 -0.02878 -0.02568
+ 62 O 0.01782 0.01100 -0.01772
+ 63 O -0.01748 0.01926 -0.01081
+ 64 O -0.00418 0.03083 0.00198
+ 65 O -0.05383 0.03257 -0.00685
+ 66 O 0.01098 -0.01954 -0.00064
+ 67 O -0.02734 0.00701 -0.04023
+ 68 O 0.00024 0.00112 0.00365
+ 69 O 0.02287 -0.00082 -0.03090
+ 70 O 0.00035 -0.02358 -0.00128
+ 71 O -0.00005 -0.00607 -0.00190
+ 72 O 0.03576 -0.00668 0.00822
+ 73 O -0.01217 -0.02818 -0.02037
+ 74 O -0.00952 0.08956 0.01225
+ 75 O 0.01692 0.01801 -0.00006
+ 76 O 0.02418 0.03230 -0.02467
+ 77 O 0.00813 0.04427 -0.04079
+ 78 O -0.00319 -0.01050 0.00404
+ 79 O 0.00931 0.01272 -0.00323
+ 80 O 0.02303 0.01860 0.00539
+ 81 O -0.01247 0.00424 0.01257
+ 82 O 0.00322 -0.01437 0.00896
+ 83 O 0.00307 -0.00522 -0.00322
+ 84 O -0.01444 0.00298 0.03239
+ 85 O -0.02690 0.00205 0.00997
+ 86 O 0.00913 -0.00691 0.01301
+ 87 O 0.00418 -0.01693 0.05736
+ 88 O -0.01577 0.01095 0.02026
+ 89 O -0.01334 0.01239 0.02484
+ 90 O -0.00061 -0.02243 0.00799
+ 91 O -0.00329 -0.00208 -0.00064
+ 92 O 0.02165 0.00789 -0.00295
+ 93 O 0.00498 -0.00854 0.01387
+ 94 O -0.00970 -0.01638 0.03010
+ 95 O -0.01552 0.01977 -0.02193
+ 96 O 0.03528 0.00446 0.06156
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMO MgOOMg
+ MgO Mg MggO Mg
+ O MO O O OMOO
+ OMgMg O MOMgMg MgO
+ OMg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.298613 0.185460 7.876348 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.627458 -2.123346 7.127361 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.153519 5.288252 7.782916 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.420645 2.926223 7.069118 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.905994 0.087938 7.893433 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.708925 0.557931 6.433694 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.584691 -2.247292 7.115234 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.047236 -1.832904 5.699830 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.672757 -1.268492 4.297586 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.021355 5.193177 7.820623 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.646082 5.675632 6.355237 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.810086 2.825126 7.264642 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.714709 3.197585 5.722927 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.840574 3.838035 4.277921 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.478975 0.521820 6.473357 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.947607 0.785348 5.079878 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.677925 1.434185 3.603024 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.114898 -1.747255 5.700924 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625147 -1.382849 4.224281 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.008998 -0.785952 2.863917 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.570374 5.623468 6.414673 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.078265 6.087297 4.842123 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.731052 6.698349 3.510433 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.263730 3.321274 5.730235 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.701798 3.605206 4.390367 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.925161 4.433047 2.802666 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.002038 1.045206 5.016545 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.454095 1.428963 3.583566 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.875175 1.864525 2.193479 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.173904 -0.804764 2.820682 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.633639 -0.372743 1.368401 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.010667 0.045947 -0.011064 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.079020 6.103721 4.963648 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.563888 6.556590 3.479670 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.009668 7.159643 2.007737 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.237886 4.218970 2.840034 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.720732 4.716309 1.412820 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.802747 5.132933 0.044342 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.038992 1.933163 2.169237 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.459175 2.358471 0.727680 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.718188 -0.390533 1.416082 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.179335 0.008152 -0.026255 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.099100 7.020586 2.122352 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.600650 7.428181 0.641090 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.865465 4.685168 1.502124 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.342358 5.077508 -0.005542 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.624762 2.331635 0.777496 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.698606 7.485974 0.676806 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.025517 4.267200 4.380058 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.314872 -0.159533 4.653062 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.227713 7.743855 3.894904 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.379549 4.891942 4.604705 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.131673 2.625966 3.943636 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.962887 -0.304682 4.721650 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.864177 0.358535 3.226103 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.917248 7.778304 3.844407 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.793878 8.260241 2.459789 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.306256 8.614270 1.015586 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.135002 5.253938 4.544268 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.831400 5.418068 3.176578 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.138300 2.035874 3.993336 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.755608 3.069712 2.540006 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.186280 3.493413 1.106970 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.882473 0.173011 3.150661 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.883388 0.730086 1.738323 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.909719 1.165497 0.386906 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.837807 8.274809 2.368743 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.881351 8.705824 1.003024 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.716120 6.458765 8.195876 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.913981 5.771810 2.861278 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.774192 5.980461 1.739956 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.010566 6.233633 0.488621 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.579083 3.022739 2.504260 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.019362 3.504860 1.118620 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.647357 1.254154 8.295878 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.366239 0.797830 1.750533 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.721806 1.231284 0.372149 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.295007 -1.020793 7.521719 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.431427 6.449576 8.124161 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.240910 6.859766 6.744246 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.712099 7.194209 5.312772 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.469610 5.833840 1.677761 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.916504 6.333268 0.199403 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.549263 4.074276 7.543763 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.551406 1.328023 8.186442 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.166671 1.747943 6.813008 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.623216 2.039652 5.456600 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.846963 -1.030034 7.503657 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.524080 -0.536720 6.105690 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.867199 6.759562 6.734860 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.634803 7.350675 5.388524 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.696468 4.033048 7.410458 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.410594 4.502799 6.024971 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.101822 1.615174 6.847171 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.570855 2.153701 5.346025 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.774739 -0.736221 6.106351 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.089310 4.361768 6.422810 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:26:03 100.659245 -3.81 +0.0000
+iter: 2 18:26:08 100.659049 -4.82 -3.78 +0.0000
+iter: 3 18:26:13 100.659031c -5.78 -3.78 +0.0000
+iter: 4 18:26:18 100.659364c -5.72 -3.77 +0.0000
+iter: 5 18:26:23 100.659354c -6.85 -4.09c -0.0000
+iter: 6 18:26:29 100.659148c -5.91 -4.09c -0.0000
+iter: 7 18:26:34 100.659308c -6.54 -3.97 -0.0000
+iter: 8 18:26:39 100.659314c -6.21 -4.09c -0.0000
+iter: 9 18:26:44 100.659342c -6.84 -4.37c -0.0000
+iter: 10 18:26:49 100.659325c -6.31 -4.33c -0.0000
+iter: 11 18:26:54 100.659332c -7.52c -4.65c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (-9.853626, -6.108738, 4.307896) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1193.804817
+Potential: +1838.466485
+External: +0.000000
+XC: -553.183851
+Entropy (-ST): -0.019459
+Local: +9.191244
+SIC: +0.000000
+--------------------------
+Free energy: +100.649603
+Extrapolated: +100.659332
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05200 1.00000 -67.05200 1.00000
+ 1 -67.03324 1.00000 -67.03324 1.00000
+ 2 -67.03144 1.00000 -67.03144 1.00000
+ 3 -67.01040 1.00000 -67.01040 1.00000
+ 4 -67.00582 1.00000 -67.00582 1.00000
+ 5 -66.99199 1.00000 -66.99199 1.00000
+ 6 -66.99030 1.00000 -66.99030 1.00000
+ 7 -66.98971 1.00000 -66.98971 1.00000
+ 8 -66.98712 1.00000 -66.98712 1.00000
+ 9 -66.98513 1.00000 -66.98513 1.00000
+ 10 -66.98422 1.00000 -66.98422 1.00000
+ 11 -66.98301 1.00000 -66.98301 1.00000
+ 12 -66.98285 1.00000 -66.98285 1.00000
+ 13 -66.93301 1.00000 -66.93301 1.00000
+ 14 -66.93149 1.00000 -66.93149 1.00000
+ 15 -66.89724 1.00000 -66.89724 1.00000
+ 16 -66.88032 1.00000 -66.88032 1.00000
+ 17 -66.87888 1.00000 -66.87888 1.00000
+ 18 -66.87196 1.00000 -66.87196 1.00000
+ 19 -66.86478 1.00000 -66.86478 1.00000
+ 20 -66.86424 1.00000 -66.86424 1.00000
+ 21 -66.83628 1.00000 -66.83628 1.00000
+ 22 -66.83334 1.00000 -66.83334 1.00000
+ 23 -66.82970 1.00000 -66.82970 1.00000
+ 24 -66.79758 1.00000 -66.79758 1.00000
+ 25 -66.79453 1.00000 -66.79453 1.00000
+ 26 -66.79224 1.00000 -66.79224 1.00000
+ 27 -66.78935 1.00000 -66.78935 1.00000
+ 28 -66.74950 1.00000 -66.74950 1.00000
+ 29 -66.74452 1.00000 -66.74452 1.00000
+ 30 -66.73048 1.00000 -66.73048 1.00000
+ 31 -66.72975 1.00000 -66.72975 1.00000
+ 32 -66.70350 1.00000 -66.70350 1.00000
+ 33 -66.70002 1.00000 -66.70002 1.00000
+ 34 -66.69703 1.00000 -66.69703 1.00000
+ 35 -66.68908 1.00000 -66.68908 1.00000
+ 36 -66.62021 1.00000 -66.62021 1.00000
+ 37 -66.61886 1.00000 -66.61886 1.00000
+ 38 -66.59606 1.00000 -66.59606 1.00000
+ 39 -66.59428 1.00000 -66.59428 1.00000
+ 40 -66.54612 1.00000 -66.54612 1.00000
+ 41 -66.50294 1.00000 -66.50294 1.00000
+ 42 -66.49433 1.00000 -66.49433 1.00000
+ 43 -66.49129 1.00000 -66.49129 1.00000
+ 44 -66.29695 1.00000 -66.29695 1.00000
+ 45 -66.28878 1.00000 -66.28878 1.00000
+ 46 -66.28173 1.00000 -66.28173 1.00000
+ 47 -66.21839 1.00000 -66.21839 1.00000
+ 48 -33.81116 1.00000 -33.81116 1.00000
+ 49 -33.79143 1.00000 -33.79143 1.00000
+ 50 -33.78980 1.00000 -33.78980 1.00000
+ 51 -33.78271 1.00000 -33.78271 1.00000
+ 52 -33.78084 1.00000 -33.78084 1.00000
+ 53 -33.77841 1.00000 -33.77841 1.00000
+ 54 -33.77473 1.00000 -33.77473 1.00000
+ 55 -33.77239 1.00000 -33.77239 1.00000
+ 56 -33.76430 1.00000 -33.76430 1.00000
+ 57 -33.76351 1.00000 -33.76351 1.00000
+ 58 -33.75834 1.00000 -33.75834 1.00000
+ 59 -33.75815 1.00000 -33.75815 1.00000
+ 60 -33.75492 1.00000 -33.75492 1.00000
+ 61 -33.75364 1.00000 -33.75364 1.00000
+ 62 -33.74601 1.00000 -33.74601 1.00000
+ 63 -33.74504 1.00000 -33.74504 1.00000
+ 64 -33.74113 1.00000 -33.74113 1.00000
+ 65 -33.74068 1.00000 -33.74068 1.00000
+ 66 -33.74039 1.00000 -33.74039 1.00000
+ 67 -33.73808 1.00000 -33.73808 1.00000
+ 68 -33.73642 1.00000 -33.73642 1.00000
+ 69 -33.73108 1.00000 -33.73108 1.00000
+ 70 -33.72585 1.00000 -33.72585 1.00000
+ 71 -33.72521 1.00000 -33.72521 1.00000
+ 72 -33.72324 1.00000 -33.72324 1.00000
+ 73 -33.72276 1.00000 -33.72276 1.00000
+ 74 -33.72077 1.00000 -33.72077 1.00000
+ 75 -33.71795 1.00000 -33.71795 1.00000
+ 76 -33.71689 1.00000 -33.71689 1.00000
+ 77 -33.71201 1.00000 -33.71201 1.00000
+ 78 -33.71186 1.00000 -33.71186 1.00000
+ 79 -33.71014 1.00000 -33.71014 1.00000
+ 80 -33.70955 1.00000 -33.70955 1.00000
+ 81 -33.70746 1.00000 -33.70746 1.00000
+ 82 -33.70573 1.00000 -33.70573 1.00000
+ 83 -33.70368 1.00000 -33.70368 1.00000
+ 84 -33.70167 1.00000 -33.70167 1.00000
+ 85 -33.69909 1.00000 -33.69909 1.00000
+ 86 -33.69719 1.00000 -33.69719 1.00000
+ 87 -33.67303 1.00000 -33.67303 1.00000
+ 88 -33.67174 1.00000 -33.67174 1.00000
+ 89 -33.66619 1.00000 -33.66619 1.00000
+ 90 -33.66518 1.00000 -33.66518 1.00000
+ 91 -33.65949 1.00000 -33.65949 1.00000
+ 92 -33.65323 1.00000 -33.65323 1.00000
+ 93 -33.64926 1.00000 -33.64926 1.00000
+ 94 -33.63407 1.00000 -33.63407 1.00000
+ 95 -33.63277 1.00000 -33.63277 1.00000
+ 96 -33.63105 1.00000 -33.63105 1.00000
+ 97 -33.62396 1.00000 -33.62396 1.00000
+ 98 -33.61849 1.00000 -33.61849 1.00000
+ 99 -33.61730 1.00000 -33.61730 1.00000
+ 100 -33.61596 1.00000 -33.61596 1.00000
+ 101 -33.61144 1.00000 -33.61144 1.00000
+ 102 -33.60997 1.00000 -33.60997 1.00000
+ 103 -33.60554 1.00000 -33.60554 1.00000
+ 104 -33.60474 1.00000 -33.60474 1.00000
+ 105 -33.60212 1.00000 -33.60212 1.00000
+ 106 -33.60173 1.00000 -33.60173 1.00000
+ 107 -33.60078 1.00000 -33.60078 1.00000
+ 108 -33.59924 1.00000 -33.59924 1.00000
+ 109 -33.59469 1.00000 -33.59469 1.00000
+ 110 -33.58607 1.00000 -33.58607 1.00000
+ 111 -33.58280 1.00000 -33.58280 1.00000
+ 112 -33.58060 1.00000 -33.58060 1.00000
+ 113 -33.57774 1.00000 -33.57774 1.00000
+ 114 -33.57468 1.00000 -33.57468 1.00000
+ 115 -33.57266 1.00000 -33.57266 1.00000
+ 116 -33.56610 1.00000 -33.56610 1.00000
+ 117 -33.56000 1.00000 -33.56000 1.00000
+ 118 -33.55779 1.00000 -33.55779 1.00000
+ 119 -33.55730 1.00000 -33.55730 1.00000
+ 120 -33.55071 1.00000 -33.55071 1.00000
+ 121 -33.54662 1.00000 -33.54662 1.00000
+ 122 -33.54652 1.00000 -33.54652 1.00000
+ 123 -33.54376 1.00000 -33.54376 1.00000
+ 124 -33.52741 1.00000 -33.52741 1.00000
+ 125 -33.52459 1.00000 -33.52459 1.00000
+ 126 -33.52017 1.00000 -33.52017 1.00000
+ 127 -33.51798 1.00000 -33.51798 1.00000
+ 128 -33.51586 1.00000 -33.51586 1.00000
+ 129 -33.51464 1.00000 -33.51464 1.00000
+ 130 -33.51244 1.00000 -33.51244 1.00000
+ 131 -33.50981 1.00000 -33.50981 1.00000
+ 132 -33.49647 1.00000 -33.49647 1.00000
+ 133 -33.49084 1.00000 -33.49084 1.00000
+ 134 -33.48660 1.00000 -33.48660 1.00000
+ 135 -33.48097 1.00000 -33.48097 1.00000
+ 136 -33.47974 1.00000 -33.47974 1.00000
+ 137 -33.47458 1.00000 -33.47458 1.00000
+ 138 -33.47359 1.00000 -33.47359 1.00000
+ 139 -33.47046 1.00000 -33.47046 1.00000
+ 140 -33.46591 1.00000 -33.46591 1.00000
+ 141 -33.46307 1.00000 -33.46307 1.00000
+ 142 -33.46249 1.00000 -33.46249 1.00000
+ 143 -33.45978 1.00000 -33.45978 1.00000
+ 144 -33.45301 1.00000 -33.45301 1.00000
+ 145 -33.44797 1.00000 -33.44797 1.00000
+ 146 -33.44569 1.00000 -33.44569 1.00000
+ 147 -33.44260 1.00000 -33.44260 1.00000
+ 148 -33.44155 1.00000 -33.44155 1.00000
+ 149 -33.43405 1.00000 -33.43405 1.00000
+ 150 -33.43063 1.00000 -33.43063 1.00000
+ 151 -33.42957 1.00000 -33.42957 1.00000
+ 152 -33.40749 1.00000 -33.40749 1.00000
+ 153 -33.40478 1.00000 -33.40478 1.00000
+ 154 -33.40085 1.00000 -33.40085 1.00000
+ 155 -33.37955 1.00000 -33.37955 1.00000
+ 156 -33.37845 1.00000 -33.37845 1.00000
+ 157 -33.37643 1.00000 -33.37643 1.00000
+ 158 -33.36122 1.00000 -33.36122 1.00000
+ 159 -33.35989 1.00000 -33.35989 1.00000
+ 160 -33.35482 1.00000 -33.35482 1.00000
+ 161 -33.34314 1.00000 -33.34314 1.00000
+ 162 -33.33768 1.00000 -33.33768 1.00000
+ 163 -33.33433 1.00000 -33.33433 1.00000
+ 164 -33.31817 1.00000 -33.31817 1.00000
+ 165 -33.31762 1.00000 -33.31762 1.00000
+ 166 -33.31202 1.00000 -33.31202 1.00000
+ 167 -33.30420 1.00000 -33.30420 1.00000
+ 168 -33.30022 1.00000 -33.30022 1.00000
+ 169 -33.28477 1.00000 -33.28477 1.00000
+ 170 -33.26788 1.00000 -33.26788 1.00000
+ 171 -33.25838 1.00000 -33.25838 1.00000
+ 172 -33.25486 1.00000 -33.25486 1.00000
+ 173 -33.25086 1.00000 -33.25086 1.00000
+ 174 -33.24481 1.00000 -33.24481 1.00000
+ 175 -33.23819 1.00000 -33.23819 1.00000
+ 176 -33.23707 1.00000 -33.23707 1.00000
+ 177 -33.19216 1.00000 -33.19216 1.00000
+ 178 -33.18364 1.00000 -33.18364 1.00000
+ 179 -33.18285 1.00000 -33.18285 1.00000
+ 180 -33.06507 1.00000 -33.06507 1.00000
+ 181 -33.05792 1.00000 -33.05792 1.00000
+ 182 -33.04256 1.00000 -33.04256 1.00000
+ 183 -33.03787 1.00000 -33.03787 1.00000
+ 184 -33.03411 1.00000 -33.03411 1.00000
+ 185 -33.02585 1.00000 -33.02585 1.00000
+ 186 -33.00454 1.00000 -33.00454 1.00000
+ 187 -32.98194 1.00000 -32.98194 1.00000
+ 188 -32.96277 1.00000 -32.96277 1.00000
+ 189 -32.96225 1.00000 -32.96225 1.00000
+ 190 -32.94729 1.00000 -32.94729 1.00000
+ 191 -32.90218 1.00000 -32.90218 1.00000
+ 192 -14.46735 1.00000 -14.46735 1.00000
+ 193 -14.00676 1.00000 -14.00676 1.00000
+ 194 -13.96500 1.00000 -13.96500 1.00000
+ 195 -13.96243 1.00000 -13.96243 1.00000
+ 196 -13.92440 1.00000 -13.92440 1.00000
+ 197 -13.92389 1.00000 -13.92389 1.00000
+ 198 -13.89406 1.00000 -13.89406 1.00000
+ 199 -13.81768 1.00000 -13.81768 1.00000
+ 200 -13.77885 1.00000 -13.77885 1.00000
+ 201 -13.76617 1.00000 -13.76617 1.00000
+ 202 -13.73524 1.00000 -13.73524 1.00000
+ 203 -13.68979 1.00000 -13.68979 1.00000
+ 204 -13.64478 1.00000 -13.64478 1.00000
+ 205 -13.60023 1.00000 -13.60023 1.00000
+ 206 -13.58238 1.00000 -13.58238 1.00000
+ 207 -13.53939 1.00000 -13.53939 1.00000
+ 208 -13.52260 1.00000 -13.52260 1.00000
+ 209 -13.49408 1.00000 -13.49408 1.00000
+ 210 -13.47506 1.00000 -13.47506 1.00000
+ 211 -13.44563 1.00000 -13.44563 1.00000
+ 212 -13.43314 1.00000 -13.43314 1.00000
+ 213 -13.43162 1.00000 -13.43162 1.00000
+ 214 -13.42776 1.00000 -13.42776 1.00000
+ 215 -13.41552 1.00000 -13.41552 1.00000
+ 216 -13.40058 1.00000 -13.40058 1.00000
+ 217 -13.38432 1.00000 -13.38432 1.00000
+ 218 -13.37376 1.00000 -13.37376 1.00000
+ 219 -13.37173 1.00000 -13.37173 1.00000
+ 220 -13.36044 1.00000 -13.36044 1.00000
+ 221 -13.33419 1.00000 -13.33419 1.00000
+ 222 -13.31746 1.00000 -13.31746 1.00000
+ 223 -13.31111 1.00000 -13.31111 1.00000
+ 224 -13.30408 1.00000 -13.30408 1.00000
+ 225 -13.29399 1.00000 -13.29399 1.00000
+ 226 -13.27963 1.00000 -13.27963 1.00000
+ 227 -13.22085 1.00000 -13.22085 1.00000
+ 228 -13.22000 1.00000 -13.22000 1.00000
+ 229 -13.20877 1.00000 -13.20877 1.00000
+ 230 -13.20095 1.00000 -13.20095 1.00000
+ 231 -13.16665 1.00000 -13.16665 1.00000
+ 232 -13.11708 1.00000 -13.11708 1.00000
+ 233 -13.10972 1.00000 -13.10972 1.00000
+ 234 -13.09822 1.00000 -13.09822 1.00000
+ 235 -13.06334 1.00000 -13.06334 1.00000
+ 236 -12.58830 1.00000 -12.58830 1.00000
+ 237 -12.26186 1.00000 -12.26186 1.00000
+ 238 -12.19655 1.00000 -12.19655 1.00000
+ 239 -12.18403 1.00000 -12.18403 1.00000
+ 240 -11.05473 1.00000 -11.05473 1.00000
+ 241 0.37447 1.00000 0.37447 1.00000
+ 242 0.37961 1.00000 0.37961 1.00000
+ 243 0.38391 1.00000 0.38391 1.00000
+ 244 0.39602 1.00000 0.39602 1.00000
+ 245 0.83575 1.00000 0.83575 1.00000
+ 246 0.86470 1.00000 0.86470 1.00000
+ 247 0.94911 1.00000 0.94911 1.00000
+ 248 1.18329 1.00000 1.18329 1.00000
+ 249 1.26341 1.00000 1.26341 1.00000
+ 250 1.27380 1.00000 1.27380 1.00000
+ 251 1.31221 1.00000 1.31221 1.00000
+ 252 1.36283 1.00000 1.36283 1.00000
+ 253 1.38487 1.00000 1.38487 1.00000
+ 254 1.42829 1.00000 1.42829 1.00000
+ 255 1.43107 1.00000 1.43107 1.00000
+ 256 1.43884 1.00000 1.43884 1.00000
+ 257 1.47328 1.00000 1.47328 1.00000
+ 258 1.49571 1.00000 1.49571 1.00000
+ 259 1.50597 1.00000 1.50597 1.00000
+ 260 1.51270 1.00000 1.51270 1.00000
+ 261 1.52597 1.00000 1.52597 1.00000
+ 262 1.57232 1.00000 1.57232 1.00000
+ 263 1.57915 1.00000 1.57915 1.00000
+ 264 1.61689 1.00000 1.61689 1.00000
+ 265 1.64287 1.00000 1.64287 1.00000
+ 266 1.68185 1.00000 1.68185 1.00000
+ 267 1.68435 1.00000 1.68435 1.00000
+ 268 1.73871 1.00000 1.73871 1.00000
+ 269 1.75449 1.00000 1.75449 1.00000
+ 270 1.82182 1.00000 1.82182 1.00000
+ 271 1.83793 1.00000 1.83793 1.00000
+ 272 1.85906 1.00000 1.85906 1.00000
+ 273 1.87592 1.00000 1.87592 1.00000
+ 274 1.98091 1.00000 1.98091 1.00000
+ 275 2.04839 1.00000 2.04839 1.00000
+ 276 2.06945 1.00000 2.06945 1.00000
+ 277 2.09564 1.00000 2.09564 1.00000
+ 278 2.17492 1.00000 2.17492 1.00000
+ 279 2.19255 1.00000 2.19255 1.00000
+ 280 2.25801 1.00000 2.25801 1.00000
+ 281 2.35619 1.00000 2.35619 1.00000
+ 282 2.39490 1.00000 2.39490 1.00000
+ 283 2.41848 1.00000 2.41848 1.00000
+ 284 2.43897 1.00000 2.43897 1.00000
+ 285 2.46463 1.00000 2.46463 1.00000
+ 286 2.50553 1.00000 2.50553 1.00000
+ 287 2.56106 1.00000 2.56106 1.00000
+ 288 2.57493 1.00000 2.57493 1.00000
+ 289 2.63499 1.00000 2.63499 1.00000
+ 290 2.64428 1.00000 2.64428 1.00000
+ 291 2.65784 1.00000 2.65784 1.00000
+ 292 2.67050 1.00000 2.67050 1.00000
+ 293 2.71297 1.00000 2.71297 1.00000
+ 294 2.80718 1.00000 2.80718 1.00000
+ 295 2.82318 1.00000 2.82318 1.00000
+ 296 2.89885 1.00000 2.89885 1.00000
+ 297 2.90545 1.00000 2.90545 1.00000
+ 298 3.00601 1.00000 3.00601 1.00000
+ 299 3.09155 1.00000 3.09155 1.00000
+ 300 3.10634 1.00000 3.10634 1.00000
+ 301 3.18049 1.00000 3.18049 1.00000
+ 302 3.24797 1.00000 3.24797 1.00000
+ 303 3.25127 1.00000 3.25127 1.00000
+ 304 3.34134 1.00000 3.34134 1.00000
+ 305 3.42972 1.00000 3.42972 1.00000
+ 306 3.47846 1.00000 3.47846 1.00000
+ 307 3.52836 1.00000 3.52836 1.00000
+ 308 3.55751 1.00000 3.55751 1.00000
+ 309 3.60546 1.00000 3.60546 1.00000
+ 310 3.64858 1.00000 3.64858 1.00000
+ 311 3.92458 1.00000 3.92458 1.00000
+ 312 3.96233 1.00000 3.96233 1.00000
+ 313 3.97422 1.00000 3.97422 1.00000
+ 314 4.00282 1.00000 4.00282 1.00000
+ 315 4.00633 1.00000 4.00633 1.00000
+ 316 4.03665 1.00000 4.03665 1.00000
+ 317 4.04025 1.00000 4.04025 1.00000
+ 318 4.05378 1.00000 4.05378 1.00000
+ 319 4.07366 1.00000 4.07366 1.00000
+ 320 4.10166 1.00000 4.10166 1.00000
+ 321 4.10905 1.00000 4.10905 1.00000
+ 322 4.13936 1.00000 4.13936 1.00000
+ 323 4.16377 1.00000 4.16377 1.00000
+ 324 4.19293 1.00000 4.19293 1.00000
+ 325 4.20875 1.00000 4.20875 1.00000
+ 326 4.21443 1.00000 4.21443 1.00000
+ 327 4.23874 1.00000 4.23874 1.00000
+ 328 4.25488 1.00000 4.25488 1.00000
+ 329 4.26856 1.00000 4.26856 1.00000
+ 330 4.28984 1.00000 4.28984 1.00000
+ 331 4.29052 1.00000 4.29052 1.00000
+ 332 4.31950 1.00000 4.31950 1.00000
+ 333 4.32285 1.00000 4.32285 1.00000
+ 334 4.32773 1.00000 4.32773 1.00000
+ 335 4.36690 1.00000 4.36690 1.00000
+ 336 4.37042 1.00000 4.37042 1.00000
+ 337 4.40133 1.00000 4.40133 1.00000
+ 338 4.41540 1.00000 4.41540 1.00000
+ 339 4.44833 1.00000 4.44833 1.00000
+ 340 4.46497 1.00000 4.46497 1.00000
+ 341 4.49291 1.00000 4.49291 1.00000
+ 342 4.50135 1.00000 4.50135 1.00000
+ 343 4.52302 1.00000 4.52302 1.00000
+ 344 4.53148 1.00000 4.53148 1.00000
+ 345 4.54214 1.00000 4.54214 1.00000
+ 346 4.55989 1.00000 4.55989 1.00000
+ 347 4.56143 1.00000 4.56143 1.00000
+ 348 4.58448 1.00000 4.58448 1.00000
+ 349 4.58957 1.00000 4.58957 1.00000
+ 350 4.61847 1.00000 4.61847 1.00000
+ 351 4.62121 1.00000 4.62121 1.00000
+ 352 4.65201 1.00000 4.65201 1.00000
+ 353 4.65327 1.00000 4.65327 1.00000
+ 354 4.68971 1.00000 4.68971 1.00000
+ 355 4.70109 1.00000 4.70109 1.00000
+ 356 4.74216 1.00000 4.74216 1.00000
+ 357 4.76478 1.00000 4.76478 1.00000
+ 358 4.78325 1.00000 4.78325 1.00000
+ 359 4.80255 1.00000 4.80255 1.00000
+ 360 4.80980 1.00000 4.80980 1.00000
+ 361 4.84064 1.00000 4.84064 1.00000
+ 362 4.85845 1.00000 4.85845 1.00000
+ 363 4.86220 1.00000 4.86220 1.00000
+ 364 4.86653 1.00000 4.86653 1.00000
+ 365 4.90282 1.00000 4.90282 1.00000
+ 366 4.96974 1.00000 4.96974 1.00000
+ 367 4.99745 1.00000 4.99745 1.00000
+ 368 5.03046 1.00000 5.03046 1.00000
+ 369 5.06082 1.00000 5.06082 1.00000
+ 370 5.06946 1.00000 5.06946 1.00000
+ 371 5.10355 1.00000 5.10355 1.00000
+ 372 5.14821 1.00000 5.14821 1.00000
+ 373 5.19231 1.00000 5.19231 1.00000
+ 374 5.23752 1.00000 5.23752 1.00000
+ 375 5.27282 1.00000 5.27282 1.00000
+ 376 5.27764 1.00000 5.27764 1.00000
+ 377 5.33574 1.00000 5.33574 1.00000
+ 378 5.43388 1.00000 5.43388 1.00000
+ 379 5.46728 1.00000 5.46728 1.00000
+ 380 5.59788 1.00000 5.59788 1.00000
+ 381 5.60049 1.00000 5.60049 1.00000
+ 382 5.65095 1.00000 5.65095 1.00000
+ 383 5.66675 1.00000 5.66675 1.00000
+ 384 5.73760 1.00000 5.73760 1.00000
+ 385 7.48446 0.99989 7.48446 0.99989
+ 386 7.52929 0.99982 7.52929 0.99982
+ 387 7.91213 0.99201 7.91213 0.99201
+ 388 8.87287 0.00828 8.87287 0.00828
+ 389 11.72329 0.00000 11.72329 0.00000
+ 390 11.92118 0.00000 11.92118 0.00000
+ 391 12.44410 0.00000 12.44410 0.00000
+ 392 12.54435 0.00000 12.54435 0.00000
+ 393 12.54811 0.00000 12.54811 0.00000
+ 394 12.55784 0.00000 12.55784 0.00000
+ 395 12.60286 0.00000 12.60286 0.00000
+ 396 12.61192 0.00000 12.61192 0.00000
+ 397 12.66093 0.00000 12.66093 0.00000
+ 398 12.76121 0.00000 12.76121 0.00000
+ 399 12.78658 0.00000 12.78658 0.00000
+ 400 12.96617 0.00000 12.96617 0.00000
+ 401 13.12626 0.00000 13.12626 0.00000
+ 402 13.22391 0.00000 13.22391 0.00000
+ 403 13.23147 0.00000 13.23147 0.00000
+ 404 13.39098 0.00000 13.39098 0.00000
+ 405 13.94072 0.00000 13.94072 0.00000
+ 406 14.06244 0.00000 14.06244 0.00000
+ 407 14.08749 0.00000 14.08749 0.00000
+ 408 14.14004 0.00000 14.14004 0.00000
+ 409 14.19847 0.00000 14.19847 0.00000
+ 410 14.23291 0.00000 14.23291 0.00000
+ 411 14.37214 0.00000 14.37214 0.00000
+ 412 14.45202 0.00000 14.45202 0.00000
+ 413 14.52645 0.00000 14.52645 0.00000
+ 414 14.56456 0.00000 14.56456 0.00000
+ 415 14.62360 0.00000 14.62360 0.00000
+ 416 14.63626 0.00000 14.63626 0.00000
+ 417 14.79021 0.00000 14.79021 0.00000
+ 418 14.87007 0.00000 14.87007 0.00000
+ 419 14.94661 0.00000 14.94661 0.00000
+ 420 15.03592 0.00000 15.03592 0.00000
+ 421 15.04977 0.00000 15.04977 0.00000
+ 422 15.09362 0.00000 15.09362 0.00000
+ 423 15.17582 0.00000 15.17582 0.00000
+ 424 15.18915 0.00000 15.18915 0.00000
+ 425 15.28392 0.00000 15.28392 0.00000
+ 426 15.32834 0.00000 15.32834 0.00000
+ 427 15.35882 0.00000 15.35882 0.00000
+ 428 15.45045 0.00000 15.45045 0.00000
+ 429 15.50195 0.00000 15.50195 0.00000
+ 430 15.56258 0.00000 15.56258 0.00000
+ 431 15.64187 0.00000 15.64187 0.00000
+ 432 15.70945 0.00000 15.70945 0.00000
+ 433 15.75473 0.00000 15.75473 0.00000
+ 434 15.77333 0.00000 15.77333 0.00000
+ 435 15.83047 0.00000 15.83047 0.00000
+ 436 15.90661 0.00000 15.90661 0.00000
+ 437 15.91966 0.00000 15.91966 0.00000
+ 438 15.98154 0.00000 15.98154 0.00000
+ 439 16.21533 0.00000 16.21533 0.00000
+ 440 16.36531 0.00000 16.36531 0.00000
+ 441 16.38854 0.00000 16.38854 0.00000
+ 442 16.43287 0.00000 16.43287 0.00000
+ 443 16.48950 0.00000 16.48950 0.00000
+ 444 16.51112 0.00000 16.51112 0.00000
+ 445 16.57207 0.00000 16.57207 0.00000
+ 446 16.67095 0.00000 16.67095 0.00000
+ 447 16.70034 0.00000 16.70034 0.00000
+ 448 16.72649 0.00000 16.72649 0.00000
+ 449 16.77832 0.00000 16.77832 0.00000
+ 450 16.80053 0.00000 16.80053 0.00000
+ 451 16.81949 0.00000 16.81949 0.00000
+ 452 16.85175 0.00000 16.85175 0.00000
+ 453 16.97604 0.00000 16.97604 0.00000
+ 454 17.04790 0.00000 17.04790 0.00000
+ 455 17.05604 0.00000 17.05604 0.00000
+ 456 17.07842 0.00000 17.07842 0.00000
+ 457 17.11139 0.00000 17.11139 0.00000
+ 458 17.15012 0.00000 17.15012 0.00000
+ 459 17.20903 0.00000 17.20903 0.00000
+ 460 17.24209 0.00000 17.24209 0.00000
+ 461 17.26009 0.00000 17.26009 0.00000
+ 462 17.26738 0.00000 17.26738 0.00000
+ 463 17.31970 0.00000 17.31970 0.00000
+ 464 17.35840 0.00000 17.35840 0.00000
+ 465 17.37240 0.00000 17.37240 0.00000
+ 466 17.42951 0.00000 17.42951 0.00000
+ 467 17.47178 0.00000 17.47178 0.00000
+ 468 17.53158 0.00000 17.53158 0.00000
+ 469 17.59582 0.00000 17.59582 0.00000
+
+Fermi level: 8.39428
+
+Gap: 0.961 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00314 -0.01463 0.00193
+ 1 Mg 0.00659 -0.01000 -0.01005
+ 2 Mg 0.00396 0.02500 -0.00384
+ 3 Mg 0.00616 -0.00440 0.01352
+ 4 Mg -0.01831 0.00010 -0.00976
+ 5 Mg 0.00573 -0.01406 -0.01180
+ 6 Mg 0.00160 -0.00267 0.00359
+ 7 Mg 0.00042 0.01218 -0.00107
+ 8 Mg -0.00904 -0.00375 -0.01252
+ 9 Mg 0.02399 0.00244 -0.00866
+ 10 Mg -0.00147 -0.01777 -0.01944
+ 11 Mg 0.00868 -0.00507 0.01444
+ 12 Mg 0.02551 0.01430 -0.00361
+ 13 Mg 0.02192 0.00514 0.02515
+ 14 Mg -0.00230 0.00429 -0.01785
+ 15 Mg 0.00150 -0.05741 -0.01371
+ 16 Mg 0.03513 -0.00764 0.00052
+ 17 Mg 0.02524 -0.00886 0.00221
+ 18 Mg -0.00596 0.00922 0.00235
+ 19 Mg -0.01471 0.02751 -0.01640
+ 20 Mg -0.01836 -0.00441 0.01467
+ 21 Mg -0.01091 -0.02074 -0.02388
+ 22 Mg -0.03005 -0.00047 0.00403
+ 23 Mg 0.01090 0.01268 -0.00061
+ 24 Mg -0.01994 0.01130 0.02314
+ 25 Mg 0.01374 0.01237 0.03353
+ 26 Mg 0.00143 -0.00457 -0.00292
+ 27 Mg -0.00990 -0.01524 -0.00204
+ 28 Mg -0.01576 -0.01441 0.03004
+ 29 Mg -0.01125 -0.01291 -0.00153
+ 30 Mg -0.00643 -0.00363 -0.01419
+ 31 Mg 0.00437 0.03108 0.00644
+ 32 Mg 0.02541 0.00705 -0.00632
+ 33 Mg -0.00991 -0.01822 -0.01479
+ 34 Mg 0.01751 0.00623 -0.02080
+ 35 Mg 0.00932 -0.00176 0.01243
+ 36 Mg 0.01037 0.00409 0.03432
+ 37 Mg 0.00436 -0.00186 0.01051
+ 38 Mg 0.00382 -0.01409 -0.00279
+ 39 Mg -0.00405 -0.00355 0.00009
+ 40 Mg -0.00756 0.02966 0.01230
+ 41 Mg -0.01175 -0.01514 0.02146
+ 42 Mg -0.01024 0.02405 0.00308
+ 43 Mg -0.02024 -0.00039 0.01752
+ 44 Mg 0.00429 -0.00180 0.00867
+ 45 Mg -0.00913 0.00949 0.00903
+ 46 Mg 0.00704 -0.02384 0.00819
+ 47 Mg -0.01265 -0.00404 -0.02464
+ 48 O 0.01156 0.02819 0.03164
+ 49 O 0.01504 -0.01300 0.02397
+ 50 O -0.00491 0.00221 -0.00748
+ 51 O -0.01095 -0.00820 -0.00429
+ 52 O 0.02510 0.00839 0.01299
+ 53 O -0.02630 0.02173 0.01143
+ 54 O -0.01573 0.00572 0.01453
+ 55 O -0.01338 0.01997 -0.01035
+ 56 O -0.02816 0.01618 -0.03790
+ 57 O 0.00855 0.02276 -0.00569
+ 58 O 0.04411 -0.03445 -0.00545
+ 59 O -0.01389 -0.00165 -0.00408
+ 60 O -0.01551 -0.00040 -0.02769
+ 61 O -0.00523 -0.00794 -0.01597
+ 62 O 0.02759 0.01338 -0.00656
+ 63 O 0.01491 0.02900 -0.01121
+ 64 O -0.01060 0.01888 -0.01214
+ 65 O -0.03334 0.02207 -0.01318
+ 66 O 0.01478 0.00919 -0.01331
+ 67 O -0.02079 0.01703 -0.04011
+ 68 O -0.01246 0.00958 -0.01837
+ 69 O -0.01769 -0.04571 0.03229
+ 70 O -0.01225 0.01758 -0.01213
+ 71 O -0.01211 -0.00148 0.00072
+ 72 O 0.01350 -0.00842 0.01948
+ 73 O -0.01084 -0.00734 -0.01109
+ 74 O 0.00811 0.02131 0.02127
+ 75 O 0.00831 0.00218 0.00710
+ 76 O 0.01649 0.01189 -0.00244
+ 77 O -0.00359 0.02685 -0.02899
+ 78 O -0.00313 0.00084 -0.00632
+ 79 O -0.01440 0.01851 0.00871
+ 80 O 0.01277 0.01423 0.00157
+ 81 O -0.01891 0.00027 0.00640
+ 82 O 0.00451 -0.00028 -0.01432
+ 83 O 0.00904 0.00236 -0.00932
+ 84 O -0.00643 0.00310 0.02845
+ 85 O -0.02267 0.00439 0.02157
+ 86 O 0.00856 -0.01639 0.02424
+ 87 O 0.01289 -0.01254 0.02571
+ 88 O -0.00382 0.00082 0.01481
+ 89 O -0.00988 0.01118 0.01378
+ 90 O -0.02038 0.00452 0.00607
+ 91 O 0.00516 -0.00648 -0.01456
+ 92 O 0.01806 0.00441 -0.01236
+ 93 O 0.01768 -0.01579 0.01846
+ 94 O 0.01068 -0.01067 0.01775
+ 95 O -0.00951 -0.00307 -0.01706
+ 96 O -0.01119 0.02596 -0.01767
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMO MgOOMg
+ MgO Mg MggO Mg
+ O MO O O OMOO
+ OMgMg O MOMgMg MgO
+ OMg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.298808 0.185651 7.877902 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.628587 -2.123820 7.127430 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.153540 5.289903 7.780986 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.419874 2.926371 7.069816 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.906168 0.087097 7.895219 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.709155 0.556898 6.435222 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.584310 -2.247711 7.114833 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.048113 -1.832906 5.699488 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.674440 -1.268154 4.297878 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.021294 5.192647 7.817702 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.645070 5.675367 6.352172 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.811299 2.824328 7.266785 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.710505 3.194125 5.724372 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.842509 3.839515 4.278142 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.480372 0.521203 6.474498 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.949222 0.782304 5.082211 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.675836 1.435725 3.604720 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.113933 -1.747814 5.701055 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625187 -1.382791 4.223483 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.009553 -0.784519 2.863545 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568246 5.622591 6.412936 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.080926 6.087723 4.837710 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.733619 6.701287 3.508724 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.265343 3.321348 5.730521 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.701696 3.601164 4.394310 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.926051 4.440002 2.803683 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.002730 1.045052 5.017844 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.455410 1.428187 3.584256 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.875032 1.865754 2.196476 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.174556 -0.804931 2.819717 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.634396 -0.372016 1.367371 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.010874 0.046708 -0.010754 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.077324 6.103954 4.962578 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.560834 6.555688 3.478913 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.010622 7.162814 2.005153 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.237961 4.219037 2.841091 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.719426 4.717302 1.414947 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.802450 5.134192 0.045020 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.039918 1.933543 2.170104 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.459696 2.358390 0.729067 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.718416 -0.389671 1.416159 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.179727 0.007850 -0.026862 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.097032 7.021977 2.121507 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.600632 7.428711 0.639138 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.865368 4.686355 1.502872 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.341586 5.077187 -0.004006 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.625612 2.332440 0.779648 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.697127 7.486751 0.674418 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.025241 4.265540 4.380190 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.316597 -0.160401 4.653710 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.225540 7.743681 3.894370 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.377957 4.891046 4.604147 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.133395 2.626383 3.944816 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.964649 -0.304814 4.721923 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.864422 0.360067 3.226693 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.918160 7.780425 3.843659 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.792098 8.262312 2.457777 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.306568 8.614925 1.013178 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.134591 5.257198 4.539953 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.830331 5.419213 3.176532 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.141080 2.033207 3.997731 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.756762 3.071256 2.541176 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.186925 3.493706 1.108677 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.883308 0.173181 3.149567 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.882650 0.731826 1.740026 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.909909 1.165961 0.388057 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.838926 8.274662 2.367039 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.882731 8.707897 1.000798 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.715255 6.458360 8.193974 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.909331 5.774276 2.859914 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.775536 5.983513 1.738660 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.008482 6.234563 0.488800 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.579841 3.022496 2.506056 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.019038 3.506179 1.120741 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.648239 1.255578 8.298097 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.368289 0.798473 1.749995 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.721704 1.232775 0.373062 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.295254 -1.020324 7.522781 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.430945 6.449832 8.122156 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.238760 6.859951 6.743208 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.709802 7.193169 5.311765 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.466977 5.834175 1.678522 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.916813 6.334612 0.198727 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.550253 4.075669 7.542340 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.551757 1.328127 8.188721 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.167589 1.748257 6.814716 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.625141 2.037554 5.459329 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.847254 -1.031198 7.505458 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.526213 -0.536897 6.107512 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.867028 6.759001 6.732377 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.636701 7.350025 5.388452 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.695817 4.032474 7.408669 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.408738 4.503835 6.023260 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.103338 1.613006 6.850037 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.569895 2.153421 5.347550 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.775351 -0.737147 6.107410 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.090423 4.357182 6.423222 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:27:03 100.657767 -3.93 -0.0000
+iter: 2 18:27:08 100.657565 -4.94 -3.84 -0.0000
+iter: 3 18:27:14 100.657551c -5.91 -3.83 -0.0000
+iter: 4 18:27:18 100.657223c -5.81 -3.81 -0.0000
+iter: 5 18:27:23 100.657305c -7.06 -4.20c -0.0000
+iter: 6 18:27:28 100.657603c -6.40 -4.22c -0.0000
+iter: 7 18:27:33 100.657387c -6.87 -4.54c -0.0000
+iter: 8 18:27:38 100.657381c -7.96c -4.76c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-9.954744, -6.131019, 4.283178) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, 0.000000)
+ 96 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1193.510226
+Potential: +1838.253141
+External: +0.000000
+XC: -553.237129
+Entropy (-ST): -0.018791
+Local: +9.160990
+SIC: +0.000000
+--------------------------
+Free energy: +100.647986
+Extrapolated: +100.657381
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.05511 1.00000 -67.05511 1.00000
+ 1 -67.03762 1.00000 -67.03762 1.00000
+ 2 -67.03550 1.00000 -67.03550 1.00000
+ 3 -67.01614 1.00000 -67.01614 1.00000
+ 4 -67.01148 1.00000 -67.01148 1.00000
+ 5 -66.99010 1.00000 -66.99010 1.00000
+ 6 -66.98766 1.00000 -66.98766 1.00000
+ 7 -66.98679 1.00000 -66.98679 1.00000
+ 8 -66.98468 1.00000 -66.98468 1.00000
+ 9 -66.98267 1.00000 -66.98267 1.00000
+ 10 -66.98254 1.00000 -66.98254 1.00000
+ 11 -66.98226 1.00000 -66.98226 1.00000
+ 12 -66.98188 1.00000 -66.98188 1.00000
+ 13 -66.92724 1.00000 -66.92724 1.00000
+ 14 -66.92568 1.00000 -66.92568 1.00000
+ 15 -66.89671 1.00000 -66.89671 1.00000
+ 16 -66.88146 1.00000 -66.88146 1.00000
+ 17 -66.87995 1.00000 -66.87995 1.00000
+ 18 -66.87228 1.00000 -66.87228 1.00000
+ 19 -66.86470 1.00000 -66.86470 1.00000
+ 20 -66.86317 1.00000 -66.86317 1.00000
+ 21 -66.83587 1.00000 -66.83587 1.00000
+ 22 -66.83285 1.00000 -66.83285 1.00000
+ 23 -66.82653 1.00000 -66.82653 1.00000
+ 24 -66.79686 1.00000 -66.79686 1.00000
+ 25 -66.79495 1.00000 -66.79495 1.00000
+ 26 -66.79430 1.00000 -66.79430 1.00000
+ 27 -66.79187 1.00000 -66.79187 1.00000
+ 28 -66.74903 1.00000 -66.74903 1.00000
+ 29 -66.74395 1.00000 -66.74395 1.00000
+ 30 -66.73099 1.00000 -66.73099 1.00000
+ 31 -66.73027 1.00000 -66.73027 1.00000
+ 32 -66.70362 1.00000 -66.70362 1.00000
+ 33 -66.70009 1.00000 -66.70009 1.00000
+ 34 -66.69858 1.00000 -66.69858 1.00000
+ 35 -66.69039 1.00000 -66.69039 1.00000
+ 36 -66.62300 1.00000 -66.62300 1.00000
+ 37 -66.62161 1.00000 -66.62161 1.00000
+ 38 -66.59597 1.00000 -66.59597 1.00000
+ 39 -66.59401 1.00000 -66.59401 1.00000
+ 40 -66.54250 1.00000 -66.54250 1.00000
+ 41 -66.50516 1.00000 -66.50516 1.00000
+ 42 -66.49627 1.00000 -66.49627 1.00000
+ 43 -66.49351 1.00000 -66.49351 1.00000
+ 44 -66.29578 1.00000 -66.29578 1.00000
+ 45 -66.28828 1.00000 -66.28828 1.00000
+ 46 -66.28108 1.00000 -66.28108 1.00000
+ 47 -66.21358 1.00000 -66.21358 1.00000
+ 48 -33.81444 1.00000 -33.81444 1.00000
+ 49 -33.79553 1.00000 -33.79553 1.00000
+ 50 -33.79355 1.00000 -33.79355 1.00000
+ 51 -33.78597 1.00000 -33.78597 1.00000
+ 52 -33.78444 1.00000 -33.78444 1.00000
+ 53 -33.78224 1.00000 -33.78224 1.00000
+ 54 -33.77902 1.00000 -33.77902 1.00000
+ 55 -33.77663 1.00000 -33.77663 1.00000
+ 56 -33.76823 1.00000 -33.76823 1.00000
+ 57 -33.76527 1.00000 -33.76527 1.00000
+ 58 -33.76187 1.00000 -33.76187 1.00000
+ 59 -33.75916 1.00000 -33.75916 1.00000
+ 60 -33.75613 1.00000 -33.75613 1.00000
+ 61 -33.75478 1.00000 -33.75478 1.00000
+ 62 -33.74649 1.00000 -33.74649 1.00000
+ 63 -33.74394 1.00000 -33.74394 1.00000
+ 64 -33.74127 1.00000 -33.74127 1.00000
+ 65 -33.73874 1.00000 -33.73874 1.00000
+ 66 -33.73843 1.00000 -33.73843 1.00000
+ 67 -33.73779 1.00000 -33.73779 1.00000
+ 68 -33.73620 1.00000 -33.73620 1.00000
+ 69 -33.73016 1.00000 -33.73016 1.00000
+ 70 -33.72621 1.00000 -33.72621 1.00000
+ 71 -33.72466 1.00000 -33.72466 1.00000
+ 72 -33.72175 1.00000 -33.72175 1.00000
+ 73 -33.72094 1.00000 -33.72094 1.00000
+ 74 -33.71963 1.00000 -33.71963 1.00000
+ 75 -33.71897 1.00000 -33.71897 1.00000
+ 76 -33.71575 1.00000 -33.71575 1.00000
+ 77 -33.71196 1.00000 -33.71196 1.00000
+ 78 -33.71071 1.00000 -33.71071 1.00000
+ 79 -33.70901 1.00000 -33.70901 1.00000
+ 80 -33.70792 1.00000 -33.70792 1.00000
+ 81 -33.70741 1.00000 -33.70741 1.00000
+ 82 -33.70375 1.00000 -33.70375 1.00000
+ 83 -33.70251 1.00000 -33.70251 1.00000
+ 84 -33.69908 1.00000 -33.69908 1.00000
+ 85 -33.69745 1.00000 -33.69745 1.00000
+ 86 -33.69545 1.00000 -33.69545 1.00000
+ 87 -33.66783 1.00000 -33.66783 1.00000
+ 88 -33.66646 1.00000 -33.66646 1.00000
+ 89 -33.66142 1.00000 -33.66142 1.00000
+ 90 -33.66035 1.00000 -33.66035 1.00000
+ 91 -33.65393 1.00000 -33.65393 1.00000
+ 92 -33.64901 1.00000 -33.64901 1.00000
+ 93 -33.64781 1.00000 -33.64781 1.00000
+ 94 -33.63455 1.00000 -33.63455 1.00000
+ 95 -33.63375 1.00000 -33.63375 1.00000
+ 96 -33.63188 1.00000 -33.63188 1.00000
+ 97 -33.62417 1.00000 -33.62417 1.00000
+ 98 -33.61792 1.00000 -33.61792 1.00000
+ 99 -33.61705 1.00000 -33.61705 1.00000
+ 100 -33.61573 1.00000 -33.61573 1.00000
+ 101 -33.61188 1.00000 -33.61188 1.00000
+ 102 -33.61047 1.00000 -33.61047 1.00000
+ 103 -33.60592 1.00000 -33.60592 1.00000
+ 104 -33.60508 1.00000 -33.60508 1.00000
+ 105 -33.60257 1.00000 -33.60257 1.00000
+ 106 -33.60212 1.00000 -33.60212 1.00000
+ 107 -33.59985 1.00000 -33.59985 1.00000
+ 108 -33.59857 1.00000 -33.59857 1.00000
+ 109 -33.59500 1.00000 -33.59500 1.00000
+ 110 -33.58453 1.00000 -33.58453 1.00000
+ 111 -33.58226 1.00000 -33.58226 1.00000
+ 112 -33.58000 1.00000 -33.58000 1.00000
+ 113 -33.57771 1.00000 -33.57771 1.00000
+ 114 -33.57452 1.00000 -33.57452 1.00000
+ 115 -33.56964 1.00000 -33.56964 1.00000
+ 116 -33.56310 1.00000 -33.56310 1.00000
+ 117 -33.56037 1.00000 -33.56037 1.00000
+ 118 -33.55801 1.00000 -33.55801 1.00000
+ 119 -33.55437 1.00000 -33.55437 1.00000
+ 120 -33.55072 1.00000 -33.55072 1.00000
+ 121 -33.54823 1.00000 -33.54823 1.00000
+ 122 -33.54797 1.00000 -33.54797 1.00000
+ 123 -33.54392 1.00000 -33.54392 1.00000
+ 124 -33.52662 1.00000 -33.52662 1.00000
+ 125 -33.52455 1.00000 -33.52455 1.00000
+ 126 -33.52214 1.00000 -33.52214 1.00000
+ 127 -33.51998 1.00000 -33.51998 1.00000
+ 128 -33.51957 1.00000 -33.51957 1.00000
+ 129 -33.51408 1.00000 -33.51408 1.00000
+ 130 -33.51263 1.00000 -33.51263 1.00000
+ 131 -33.50985 1.00000 -33.50985 1.00000
+ 132 -33.49661 1.00000 -33.49661 1.00000
+ 133 -33.49029 1.00000 -33.49029 1.00000
+ 134 -33.48591 1.00000 -33.48591 1.00000
+ 135 -33.48178 1.00000 -33.48178 1.00000
+ 136 -33.48035 1.00000 -33.48035 1.00000
+ 137 -33.47442 1.00000 -33.47442 1.00000
+ 138 -33.47350 1.00000 -33.47350 1.00000
+ 139 -33.47006 1.00000 -33.47006 1.00000
+ 140 -33.46618 1.00000 -33.46618 1.00000
+ 141 -33.46334 1.00000 -33.46334 1.00000
+ 142 -33.46260 1.00000 -33.46260 1.00000
+ 143 -33.45994 1.00000 -33.45994 1.00000
+ 144 -33.45415 1.00000 -33.45415 1.00000
+ 145 -33.44872 1.00000 -33.44872 1.00000
+ 146 -33.44702 1.00000 -33.44702 1.00000
+ 147 -33.44305 1.00000 -33.44305 1.00000
+ 148 -33.44197 1.00000 -33.44197 1.00000
+ 149 -33.43498 1.00000 -33.43498 1.00000
+ 150 -33.43084 1.00000 -33.43084 1.00000
+ 151 -33.42993 1.00000 -33.42993 1.00000
+ 152 -33.40799 1.00000 -33.40799 1.00000
+ 153 -33.40537 1.00000 -33.40537 1.00000
+ 154 -33.40237 1.00000 -33.40237 1.00000
+ 155 -33.38208 1.00000 -33.38208 1.00000
+ 156 -33.38096 1.00000 -33.38096 1.00000
+ 157 -33.37800 1.00000 -33.37800 1.00000
+ 158 -33.36331 1.00000 -33.36331 1.00000
+ 159 -33.36191 1.00000 -33.36191 1.00000
+ 160 -33.35473 1.00000 -33.35473 1.00000
+ 161 -33.34283 1.00000 -33.34283 1.00000
+ 162 -33.33794 1.00000 -33.33794 1.00000
+ 163 -33.33439 1.00000 -33.33439 1.00000
+ 164 -33.32106 1.00000 -33.32106 1.00000
+ 165 -33.32046 1.00000 -33.32046 1.00000
+ 166 -33.31194 1.00000 -33.31194 1.00000
+ 167 -33.30102 1.00000 -33.30102 1.00000
+ 168 -33.29726 1.00000 -33.29726 1.00000
+ 169 -33.28424 1.00000 -33.28424 1.00000
+ 170 -33.27018 1.00000 -33.27018 1.00000
+ 171 -33.26040 1.00000 -33.26040 1.00000
+ 172 -33.25692 1.00000 -33.25692 1.00000
+ 173 -33.25288 1.00000 -33.25288 1.00000
+ 174 -33.24708 1.00000 -33.24708 1.00000
+ 175 -33.24022 1.00000 -33.24022 1.00000
+ 176 -33.23382 1.00000 -33.23382 1.00000
+ 177 -33.19431 1.00000 -33.19431 1.00000
+ 178 -33.18556 1.00000 -33.18556 1.00000
+ 179 -33.18494 1.00000 -33.18494 1.00000
+ 180 -33.06437 1.00000 -33.06437 1.00000
+ 181 -33.05763 1.00000 -33.05763 1.00000
+ 182 -33.04173 1.00000 -33.04173 1.00000
+ 183 -33.03672 1.00000 -33.03672 1.00000
+ 184 -33.03342 1.00000 -33.03342 1.00000
+ 185 -33.02511 1.00000 -33.02511 1.00000
+ 186 -33.00356 1.00000 -33.00356 1.00000
+ 187 -32.97902 1.00000 -32.97902 1.00000
+ 188 -32.96047 1.00000 -32.96047 1.00000
+ 189 -32.95752 1.00000 -32.95752 1.00000
+ 190 -32.94645 1.00000 -32.94645 1.00000
+ 191 -32.89786 1.00000 -32.89786 1.00000
+ 192 -14.46636 1.00000 -14.46636 1.00000
+ 193 -14.00533 1.00000 -14.00533 1.00000
+ 194 -13.96457 1.00000 -13.96457 1.00000
+ 195 -13.96031 1.00000 -13.96031 1.00000
+ 196 -13.92403 1.00000 -13.92403 1.00000
+ 197 -13.92252 1.00000 -13.92252 1.00000
+ 198 -13.89365 1.00000 -13.89365 1.00000
+ 199 -13.81536 1.00000 -13.81536 1.00000
+ 200 -13.77883 1.00000 -13.77883 1.00000
+ 201 -13.76476 1.00000 -13.76476 1.00000
+ 202 -13.73384 1.00000 -13.73384 1.00000
+ 203 -13.68872 1.00000 -13.68872 1.00000
+ 204 -13.64382 1.00000 -13.64382 1.00000
+ 205 -13.59897 1.00000 -13.59897 1.00000
+ 206 -13.58199 1.00000 -13.58199 1.00000
+ 207 -13.53769 1.00000 -13.53769 1.00000
+ 208 -13.52258 1.00000 -13.52258 1.00000
+ 209 -13.49329 1.00000 -13.49329 1.00000
+ 210 -13.47236 1.00000 -13.47236 1.00000
+ 211 -13.44442 1.00000 -13.44442 1.00000
+ 212 -13.43196 1.00000 -13.43196 1.00000
+ 213 -13.43023 1.00000 -13.43023 1.00000
+ 214 -13.42631 1.00000 -13.42631 1.00000
+ 215 -13.41446 1.00000 -13.41446 1.00000
+ 216 -13.39952 1.00000 -13.39952 1.00000
+ 217 -13.38248 1.00000 -13.38248 1.00000
+ 218 -13.37260 1.00000 -13.37260 1.00000
+ 219 -13.36967 1.00000 -13.36967 1.00000
+ 220 -13.35879 1.00000 -13.35879 1.00000
+ 221 -13.33273 1.00000 -13.33273 1.00000
+ 222 -13.31767 1.00000 -13.31767 1.00000
+ 223 -13.31016 1.00000 -13.31016 1.00000
+ 224 -13.30427 1.00000 -13.30427 1.00000
+ 225 -13.29109 1.00000 -13.29109 1.00000
+ 226 -13.27829 1.00000 -13.27829 1.00000
+ 227 -13.22083 1.00000 -13.22083 1.00000
+ 228 -13.21971 1.00000 -13.21971 1.00000
+ 229 -13.20869 1.00000 -13.20869 1.00000
+ 230 -13.20105 1.00000 -13.20105 1.00000
+ 231 -13.16719 1.00000 -13.16719 1.00000
+ 232 -13.11707 1.00000 -13.11707 1.00000
+ 233 -13.10898 1.00000 -13.10898 1.00000
+ 234 -13.09833 1.00000 -13.09833 1.00000
+ 235 -13.06320 1.00000 -13.06320 1.00000
+ 236 -12.59418 1.00000 -12.59418 1.00000
+ 237 -12.26987 1.00000 -12.26987 1.00000
+ 238 -12.20565 1.00000 -12.20565 1.00000
+ 239 -12.19454 1.00000 -12.19454 1.00000
+ 240 -11.06112 1.00000 -11.06112 1.00000
+ 241 0.37579 1.00000 0.37579 1.00000
+ 242 0.38099 1.00000 0.38099 1.00000
+ 243 0.38559 1.00000 0.38559 1.00000
+ 244 0.39810 1.00000 0.39810 1.00000
+ 245 0.83725 1.00000 0.83725 1.00000
+ 246 0.86607 1.00000 0.86607 1.00000
+ 247 0.95257 1.00000 0.95257 1.00000
+ 248 1.18421 1.00000 1.18421 1.00000
+ 249 1.26412 1.00000 1.26412 1.00000
+ 250 1.27468 1.00000 1.27468 1.00000
+ 251 1.31179 1.00000 1.31179 1.00000
+ 252 1.36307 1.00000 1.36307 1.00000
+ 253 1.38578 1.00000 1.38578 1.00000
+ 254 1.42843 1.00000 1.42843 1.00000
+ 255 1.43234 1.00000 1.43234 1.00000
+ 256 1.43856 1.00000 1.43856 1.00000
+ 257 1.47338 1.00000 1.47338 1.00000
+ 258 1.49626 1.00000 1.49626 1.00000
+ 259 1.50696 1.00000 1.50696 1.00000
+ 260 1.51334 1.00000 1.51334 1.00000
+ 261 1.52758 1.00000 1.52758 1.00000
+ 262 1.57504 1.00000 1.57504 1.00000
+ 263 1.58067 1.00000 1.58067 1.00000
+ 264 1.61782 1.00000 1.61782 1.00000
+ 265 1.64406 1.00000 1.64406 1.00000
+ 266 1.68214 1.00000 1.68214 1.00000
+ 267 1.68444 1.00000 1.68444 1.00000
+ 268 1.73976 1.00000 1.73976 1.00000
+ 269 1.75365 1.00000 1.75365 1.00000
+ 270 1.82146 1.00000 1.82146 1.00000
+ 271 1.83907 1.00000 1.83907 1.00000
+ 272 1.86039 1.00000 1.86039 1.00000
+ 273 1.87611 1.00000 1.87611 1.00000
+ 274 1.98149 1.00000 1.98149 1.00000
+ 275 2.04684 1.00000 2.04684 1.00000
+ 276 2.06856 1.00000 2.06856 1.00000
+ 277 2.09684 1.00000 2.09684 1.00000
+ 278 2.17363 1.00000 2.17363 1.00000
+ 279 2.19325 1.00000 2.19325 1.00000
+ 280 2.25957 1.00000 2.25957 1.00000
+ 281 2.35755 1.00000 2.35755 1.00000
+ 282 2.39593 1.00000 2.39593 1.00000
+ 283 2.41748 1.00000 2.41748 1.00000
+ 284 2.43982 1.00000 2.43982 1.00000
+ 285 2.46407 1.00000 2.46407 1.00000
+ 286 2.50521 1.00000 2.50521 1.00000
+ 287 2.55974 1.00000 2.55974 1.00000
+ 288 2.57438 1.00000 2.57438 1.00000
+ 289 2.63349 1.00000 2.63349 1.00000
+ 290 2.64401 1.00000 2.64401 1.00000
+ 291 2.65856 1.00000 2.65856 1.00000
+ 292 2.67176 1.00000 2.67176 1.00000
+ 293 2.71312 1.00000 2.71312 1.00000
+ 294 2.80712 1.00000 2.80712 1.00000
+ 295 2.82298 1.00000 2.82298 1.00000
+ 296 2.89902 1.00000 2.89902 1.00000
+ 297 2.90539 1.00000 2.90539 1.00000
+ 298 3.00568 1.00000 3.00568 1.00000
+ 299 3.09192 1.00000 3.09192 1.00000
+ 300 3.10640 1.00000 3.10640 1.00000
+ 301 3.17899 1.00000 3.17899 1.00000
+ 302 3.24967 1.00000 3.24967 1.00000
+ 303 3.25269 1.00000 3.25269 1.00000
+ 304 3.34204 1.00000 3.34204 1.00000
+ 305 3.42965 1.00000 3.42965 1.00000
+ 306 3.47835 1.00000 3.47835 1.00000
+ 307 3.52899 1.00000 3.52899 1.00000
+ 308 3.55832 1.00000 3.55832 1.00000
+ 309 3.60420 1.00000 3.60420 1.00000
+ 310 3.64601 1.00000 3.64601 1.00000
+ 311 3.92206 1.00000 3.92206 1.00000
+ 312 3.96150 1.00000 3.96150 1.00000
+ 313 3.97285 1.00000 3.97285 1.00000
+ 314 4.00246 1.00000 4.00246 1.00000
+ 315 4.00526 1.00000 4.00526 1.00000
+ 316 4.03776 1.00000 4.03776 1.00000
+ 317 4.04092 1.00000 4.04092 1.00000
+ 318 4.05337 1.00000 4.05337 1.00000
+ 319 4.07309 1.00000 4.07309 1.00000
+ 320 4.10036 1.00000 4.10036 1.00000
+ 321 4.11033 1.00000 4.11033 1.00000
+ 322 4.14015 1.00000 4.14015 1.00000
+ 323 4.16393 1.00000 4.16393 1.00000
+ 324 4.19265 1.00000 4.19265 1.00000
+ 325 4.20956 1.00000 4.20956 1.00000
+ 326 4.21562 1.00000 4.21562 1.00000
+ 327 4.23947 1.00000 4.23947 1.00000
+ 328 4.25516 1.00000 4.25516 1.00000
+ 329 4.27002 1.00000 4.27002 1.00000
+ 330 4.29111 1.00000 4.29111 1.00000
+ 331 4.29133 1.00000 4.29133 1.00000
+ 332 4.31991 1.00000 4.31991 1.00000
+ 333 4.32406 1.00000 4.32406 1.00000
+ 334 4.32888 1.00000 4.32888 1.00000
+ 335 4.36817 1.00000 4.36817 1.00000
+ 336 4.37156 1.00000 4.37156 1.00000
+ 337 4.40258 1.00000 4.40258 1.00000
+ 338 4.41571 1.00000 4.41571 1.00000
+ 339 4.44926 1.00000 4.44926 1.00000
+ 340 4.46424 1.00000 4.46424 1.00000
+ 341 4.49521 1.00000 4.49521 1.00000
+ 342 4.50030 1.00000 4.50030 1.00000
+ 343 4.52355 1.00000 4.52355 1.00000
+ 344 4.53215 1.00000 4.53215 1.00000
+ 345 4.54156 1.00000 4.54156 1.00000
+ 346 4.56002 1.00000 4.56002 1.00000
+ 347 4.56289 1.00000 4.56289 1.00000
+ 348 4.58478 1.00000 4.58478 1.00000
+ 349 4.58887 1.00000 4.58887 1.00000
+ 350 4.61872 1.00000 4.61872 1.00000
+ 351 4.62062 1.00000 4.62062 1.00000
+ 352 4.65076 1.00000 4.65076 1.00000
+ 353 4.65237 1.00000 4.65237 1.00000
+ 354 4.68998 1.00000 4.68998 1.00000
+ 355 4.70120 1.00000 4.70120 1.00000
+ 356 4.74233 1.00000 4.74233 1.00000
+ 357 4.76555 1.00000 4.76555 1.00000
+ 358 4.78305 1.00000 4.78305 1.00000
+ 359 4.80315 1.00000 4.80315 1.00000
+ 360 4.81019 1.00000 4.81019 1.00000
+ 361 4.84122 1.00000 4.84122 1.00000
+ 362 4.85952 1.00000 4.85952 1.00000
+ 363 4.86441 1.00000 4.86441 1.00000
+ 364 4.86804 1.00000 4.86804 1.00000
+ 365 4.90276 1.00000 4.90276 1.00000
+ 366 4.97033 1.00000 4.97033 1.00000
+ 367 4.99705 1.00000 4.99705 1.00000
+ 368 5.02971 1.00000 5.02971 1.00000
+ 369 5.06261 1.00000 5.06261 1.00000
+ 370 5.06937 1.00000 5.06937 1.00000
+ 371 5.10509 1.00000 5.10509 1.00000
+ 372 5.14847 1.00000 5.14847 1.00000
+ 373 5.19194 1.00000 5.19194 1.00000
+ 374 5.23604 1.00000 5.23604 1.00000
+ 375 5.27239 1.00000 5.27239 1.00000
+ 376 5.27439 1.00000 5.27439 1.00000
+ 377 5.32982 1.00000 5.32982 1.00000
+ 378 5.42899 1.00000 5.42899 1.00000
+ 379 5.46532 1.00000 5.46532 1.00000
+ 380 5.59222 1.00000 5.59222 1.00000
+ 381 5.59795 1.00000 5.59795 1.00000
+ 382 5.64779 1.00000 5.64779 1.00000
+ 383 5.66246 1.00000 5.66246 1.00000
+ 384 5.73242 1.00000 5.73242 1.00000
+ 385 7.47831 0.99989 7.47831 0.99989
+ 386 7.51476 0.99984 7.51476 0.99984
+ 387 7.90361 0.99233 7.90361 0.99233
+ 388 8.87268 0.00794 8.87268 0.00794
+ 389 11.72345 0.00000 11.72345 0.00000
+ 390 11.91949 0.00000 11.91949 0.00000
+ 391 12.44293 0.00000 12.44293 0.00000
+ 392 12.54508 0.00000 12.54508 0.00000
+ 393 12.54738 0.00000 12.54738 0.00000
+ 394 12.55836 0.00000 12.55836 0.00000
+ 395 12.60463 0.00000 12.60463 0.00000
+ 396 12.61182 0.00000 12.61182 0.00000
+ 397 12.66099 0.00000 12.66099 0.00000
+ 398 12.76111 0.00000 12.76111 0.00000
+ 399 12.78738 0.00000 12.78738 0.00000
+ 400 12.96337 0.00000 12.96337 0.00000
+ 401 13.12223 0.00000 13.12223 0.00000
+ 402 13.22140 0.00000 13.22140 0.00000
+ 403 13.23094 0.00000 13.23094 0.00000
+ 404 13.38884 0.00000 13.38884 0.00000
+ 405 13.93934 0.00000 13.93934 0.00000
+ 406 14.06098 0.00000 14.06098 0.00000
+ 407 14.08842 0.00000 14.08842 0.00000
+ 408 14.14013 0.00000 14.14013 0.00000
+ 409 14.19808 0.00000 14.19808 0.00000
+ 410 14.23382 0.00000 14.23382 0.00000
+ 411 14.37104 0.00000 14.37104 0.00000
+ 412 14.45040 0.00000 14.45040 0.00000
+ 413 14.52305 0.00000 14.52305 0.00000
+ 414 14.56364 0.00000 14.56364 0.00000
+ 415 14.62476 0.00000 14.62476 0.00000
+ 416 14.63417 0.00000 14.63417 0.00000
+ 417 14.78743 0.00000 14.78743 0.00000
+ 418 14.86869 0.00000 14.86869 0.00000
+ 419 14.94756 0.00000 14.94756 0.00000
+ 420 15.03430 0.00000 15.03430 0.00000
+ 421 15.05009 0.00000 15.05009 0.00000
+ 422 15.09134 0.00000 15.09134 0.00000
+ 423 15.17258 0.00000 15.17258 0.00000
+ 424 15.19221 0.00000 15.19221 0.00000
+ 425 15.28266 0.00000 15.28266 0.00000
+ 426 15.32937 0.00000 15.32937 0.00000
+ 427 15.35594 0.00000 15.35594 0.00000
+ 428 15.44938 0.00000 15.44938 0.00000
+ 429 15.49905 0.00000 15.49905 0.00000
+ 430 15.56373 0.00000 15.56373 0.00000
+ 431 15.64087 0.00000 15.64087 0.00000
+ 432 15.71030 0.00000 15.71030 0.00000
+ 433 15.75712 0.00000 15.75712 0.00000
+ 434 15.77518 0.00000 15.77518 0.00000
+ 435 15.83268 0.00000 15.83268 0.00000
+ 436 15.90632 0.00000 15.90632 0.00000
+ 437 15.92007 0.00000 15.92007 0.00000
+ 438 15.98195 0.00000 15.98195 0.00000
+ 439 16.21353 0.00000 16.21353 0.00000
+ 440 16.36450 0.00000 16.36450 0.00000
+ 441 16.39000 0.00000 16.39000 0.00000
+ 442 16.43530 0.00000 16.43530 0.00000
+ 443 16.48979 0.00000 16.48979 0.00000
+ 444 16.51126 0.00000 16.51126 0.00000
+ 445 16.57459 0.00000 16.57459 0.00000
+ 446 16.66420 0.00000 16.66420 0.00000
+ 447 16.70257 0.00000 16.70257 0.00000
+ 448 16.72565 0.00000 16.72565 0.00000
+ 449 16.77700 0.00000 16.77700 0.00000
+ 450 16.79412 0.00000 16.79412 0.00000
+ 451 16.81857 0.00000 16.81857 0.00000
+ 452 16.84938 0.00000 16.84938 0.00000
+ 453 16.97428 0.00000 16.97428 0.00000
+ 454 17.04994 0.00000 17.04994 0.00000
+ 455 17.05577 0.00000 17.05577 0.00000
+ 456 17.07967 0.00000 17.07967 0.00000
+ 457 17.11504 0.00000 17.11504 0.00000
+ 458 17.14825 0.00000 17.14825 0.00000
+ 459 17.20791 0.00000 17.20791 0.00000
+ 460 17.24292 0.00000 17.24292 0.00000
+ 461 17.26059 0.00000 17.26059 0.00000
+ 462 17.26728 0.00000 17.26728 0.00000
+ 463 17.31850 0.00000 17.31850 0.00000
+ 464 17.35651 0.00000 17.35651 0.00000
+ 465 17.37254 0.00000 17.37254 0.00000
+ 466 17.42961 0.00000 17.42961 0.00000
+ 467 17.47249 0.00000 17.47249 0.00000
+ 468 17.53359 0.00000 17.53359 0.00000
+ 469 17.59760 0.00000 17.59760 0.00000
+
+Fermi level: 8.38988
+
+Gap: 0.969 eV
+Transition (v -> c):
+ (s=0, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00138 -0.00802 0.00887
+ 1 Mg 0.00727 -0.00327 -0.00818
+ 2 Mg 0.00682 0.01674 -0.00359
+ 3 Mg 0.00494 -0.00673 0.00977
+ 4 Mg -0.01146 0.00510 -0.00725
+ 5 Mg 0.00391 -0.01108 -0.00666
+ 6 Mg 0.00278 0.00025 0.00655
+ 7 Mg -0.00219 0.01017 0.00448
+ 8 Mg -0.01043 0.00002 -0.01345
+ 9 Mg 0.01886 0.00405 0.00211
+ 10 Mg -0.00561 -0.01412 -0.00600
+ 11 Mg 0.01366 -0.02200 0.01811
+ 12 Mg 0.01304 0.01858 -0.00352
+ 13 Mg 0.01545 -0.00973 0.01903
+ 14 Mg -0.00460 0.00758 -0.01036
+ 15 Mg 0.00405 -0.05218 -0.00800
+ 16 Mg 0.01329 -0.00965 0.00042
+ 17 Mg 0.02139 -0.01058 0.00142
+ 18 Mg -0.00009 0.00891 0.00293
+ 19 Mg -0.01400 0.02438 -0.01606
+ 20 Mg -0.00747 -0.00025 0.01705
+ 21 Mg -0.00340 -0.01557 -0.00895
+ 22 Mg -0.02734 0.00357 0.00132
+ 23 Mg 0.00740 0.01029 -0.00085
+ 24 Mg -0.01429 0.01820 0.01282
+ 25 Mg 0.01767 -0.01815 0.03082
+ 26 Mg 0.00324 0.00219 -0.00633
+ 27 Mg -0.00556 -0.01131 -0.00000
+ 28 Mg -0.00432 -0.01106 0.01202
+ 29 Mg -0.01199 -0.00608 0.00143
+ 30 Mg -0.00737 0.00028 -0.01519
+ 31 Mg -0.00130 0.03773 -0.00082
+ 32 Mg 0.02384 0.00611 -0.00213
+ 33 Mg 0.00230 -0.01183 -0.01052
+ 34 Mg 0.01307 0.00906 -0.01922
+ 35 Mg 0.00742 -0.00423 0.00936
+ 36 Mg 0.01215 -0.00957 0.02334
+ 37 Mg 0.00675 -0.00296 0.00668
+ 38 Mg 0.00702 -0.00715 0.00343
+ 39 Mg -0.00959 0.00166 0.00070
+ 40 Mg -0.01276 0.03625 0.00479
+ 41 Mg -0.00983 -0.01573 0.01743
+ 42 Mg -0.00944 0.01522 0.00453
+ 43 Mg -0.01620 -0.00046 0.01820
+ 44 Mg 0.00045 -0.00388 0.00876
+ 45 Mg -0.00694 0.00829 0.00568
+ 46 Mg -0.00033 -0.01388 -0.00194
+ 47 Mg -0.00893 -0.00225 -0.01743
+ 48 O 0.00979 0.03358 0.03099
+ 49 O 0.00076 -0.00898 0.01094
+ 50 O -0.00170 -0.00264 -0.00601
+ 51 O -0.00809 -0.00494 -0.00126
+ 52 O 0.01999 0.00657 0.01095
+ 53 O -0.01668 0.01498 0.01241
+ 54 O -0.00817 -0.00279 0.01610
+ 55 O -0.01424 0.01442 -0.01404
+ 56 O -0.01894 0.00845 -0.02306
+ 57 O 0.00999 0.01765 -0.00314
+ 58 O 0.04324 -0.03550 -0.00454
+ 59 O -0.01351 0.00349 -0.00931
+ 60 O -0.02046 0.00587 -0.03400
+ 61 O 0.00054 -0.00440 -0.01289
+ 62 O 0.02281 0.01472 -0.00853
+ 63 O 0.01319 0.02043 -0.00401
+ 64 O -0.01162 0.01721 -0.01372
+ 65 O -0.02442 0.01476 -0.01883
+ 66 O 0.00427 0.01596 -0.00758
+ 67 O -0.01107 0.00962 -0.02593
+ 68 O -0.01142 0.02047 -0.01246
+ 69 O -0.01646 -0.04640 0.03174
+ 70 O -0.01447 0.02711 -0.01414
+ 71 O -0.01079 -0.00583 0.00639
+ 72 O 0.00945 -0.00681 0.02555
+ 73 O -0.01180 -0.00459 -0.00414
+ 74 O 0.01031 0.00281 0.02003
+ 75 O -0.00570 -0.00763 0.01463
+ 76 O 0.01633 0.00196 0.00294
+ 77 O -0.00936 0.01707 -0.02580
+ 78 O -0.00280 -0.00425 -0.00372
+ 79 O -0.01223 0.01358 0.01100
+ 80 O 0.01054 0.01614 -0.00176
+ 81 O -0.00496 0.00237 0.00732
+ 82 O -0.00161 0.00350 -0.01566
+ 83 O 0.01426 -0.00125 -0.00538
+ 84 O -0.00455 0.00249 0.02358
+ 85 O -0.02263 0.00672 0.01643
+ 86 O 0.00729 -0.01529 0.01427
+ 87 O 0.00851 -0.00721 0.00716
+ 88 O 0.01295 -0.00399 0.00581
+ 89 O -0.01141 0.01303 0.01053
+ 90 O -0.01301 0.01418 0.00240
+ 91 O 0.00463 -0.00344 -0.01024
+ 92 O 0.01097 0.00284 0.00031
+ 93 O 0.01058 -0.01590 0.01209
+ 94 O 0.01683 -0.00727 0.01870
+ 95 O -0.00806 -0.00896 -0.01617
+ 96 O -0.01628 0.04168 -0.02097
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O
+ OOMO MgOOMg
+ MgO Mg MggO Mg
+ O MO O O OMOO
+ OMgMg O MOMgMg MgO
+ OMg MOMg MgO
+ OMgMOO OMggOO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgO
+ Mg Mg Mg
+ O Mg O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.298785 0.185638 7.878806 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.628815 -2.124435 7.127830 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.153540 5.290452 7.779801 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.419213 2.926255 7.070232 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.905922 0.087109 7.895848 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.709188 0.556044 6.435906 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.583713 -2.247603 7.114095 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.048464 -1.832635 5.699493 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.675425 -1.268164 4.297966 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.021534 5.192705 7.816618 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.644760 5.675107 6.350233 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.811859 2.823968 7.267724 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.708765 3.192762 5.725119 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.844122 3.840411 4.278727 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.480825 0.521378 6.474776 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.949725 0.779900 5.082579 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.674358 1.435503 3.605703 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.114090 -1.748198 5.701231 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.625159 -1.382551 4.223340 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.010390 -0.782348 2.862829 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.567354 5.622467 6.412568 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.082189 6.087604 4.835570 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.735190 6.703399 3.507509 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.266052 3.321432 5.730383 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.701772 3.599765 4.396070 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.925701 4.442052 2.805375 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.003168 1.044909 5.018549 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.456013 1.427501 3.584641 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.875107 1.865398 2.198342 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.175013 -0.805398 2.819681 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.634773 -0.371797 1.366716 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.011138 0.048429 -0.011089 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.077484 6.104139 4.961871 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.559165 6.555150 3.478139 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.011454 7.164951 2.003607 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.237990 4.218893 2.841877 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.718883 4.717884 1.416848 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.801950 5.134072 0.045976 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.040349 1.933584 2.170707 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.459909 2.358320 0.729871 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.717778 -0.388000 1.416006 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.179583 0.007434 -0.026550 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.095912 7.022446 2.120883 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.599917 7.428748 0.638887 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.865747 4.686243 1.503747 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.341038 5.077085 -0.003531 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.626208 2.332615 0.781054 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.695874 7.487232 0.672254 ( 0.0000, 0.0000, 0.0000)
+ 48 O -0.024525 4.264907 4.381437 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.317619 -0.160768 4.654613 ( 0.0000, 0.0000, 0.0000)
+ 50 O 4.224901 7.743337 3.893968 ( 0.0000, 0.0000, 0.0000)
+ 51 O 3.377150 4.891009 4.603771 ( 0.0000, 0.0000, 0.0000)
+ 52 O 5.134521 2.626931 3.945779 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.965830 -0.304493 4.722682 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.864425 0.360662 3.227536 ( 0.0000, 0.0000, 0.0000)
+ 55 O -0.919132 7.782763 3.843007 ( 0.0000, 0.0000, 0.0000)
+ 56 O 6.790282 8.264411 2.455746 ( 0.0000, 0.0000, 0.0000)
+ 57 O 4.306723 8.615349 1.012403 ( 0.0000, 0.0000, 0.0000)
+ 58 O -2.133688 5.258917 4.537445 ( 0.0000, 0.0000, 0.0000)
+ 59 O 5.829594 5.419365 3.176314 ( 0.0000, 0.0000, 0.0000)
+ 60 O 0.141543 2.031428 3.998169 ( 0.0000, 0.0000, 0.0000)
+ 61 O 7.757519 3.071033 2.542345 ( 0.0000, 0.0000, 0.0000)
+ 62 O 5.187334 3.494138 1.109286 ( 0.0000, 0.0000, 0.0000)
+ 63 O 1.884244 0.173806 3.149229 ( 0.0000, 0.0000, 0.0000)
+ 64 O -0.882930 0.733456 1.739973 ( 0.0000, 0.0000, 0.0000)
+ 65 O 6.909074 1.167297 0.387892 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.839653 8.275160 2.366471 ( 0.0000, 0.0000, 0.0000)
+ 67 O -0.884020 8.710040 0.998532 ( 0.0000, 0.0000, 0.0000)
+ 68 O 1.714249 6.459850 8.192582 ( 0.0000, 0.0000, 0.0000)
+ 69 O 0.906442 5.775324 2.859719 ( 0.0000, 0.0000, 0.0000)
+ 70 O -1.776417 5.985101 1.737799 ( 0.0000, 0.0000, 0.0000)
+ 71 O 6.007518 6.233759 0.488705 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.580399 3.022006 2.507559 ( 0.0000, 0.0000, 0.0000)
+ 73 O 0.019467 3.505969 1.122234 ( 0.0000, 0.0000, 0.0000)
+ 74 O 2.649144 1.256500 8.300150 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.369614 0.798514 1.750265 ( 0.0000, 0.0000, 0.0000)
+ 76 O 1.722160 1.233492 0.373748 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.294842 -1.018909 7.522384 ( 0.0000, 0.0000, 0.0000)
+ 78 O -3.430997 6.449539 8.121431 ( 0.0000, 0.0000, 0.0000)
+ 79 O 4.237989 6.860175 6.743026 ( 0.0000, 0.0000, 0.0000)
+ 80 O 1.709507 7.193086 5.310957 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.465286 5.833687 1.678880 ( 0.0000, 0.0000, 0.0000)
+ 82 O 0.917024 6.334811 0.198058 ( 0.0000, 0.0000, 0.0000)
+ 83 O 3.550999 4.075086 7.541413 ( 0.0000, 0.0000, 0.0000)
+ 84 O -2.551866 1.328499 8.190309 ( 0.0000, 0.0000, 0.0000)
+ 85 O 5.167722 1.748605 6.815597 ( 0.0000, 0.0000, 0.0000)
+ 86 O 2.625535 2.036123 5.460637 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.847090 -1.031694 7.506855 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.527067 -0.537333 6.109053 ( 0.0000, 0.0000, 0.0000)
+ 89 O -0.867788 6.758888 6.731741 ( 0.0000, 0.0000, 0.0000)
+ 90 O -3.637679 7.350237 5.388843 ( 0.0000, 0.0000, 0.0000)
+ 91 O -1.695667 4.032542 7.407679 ( 0.0000, 0.0000, 0.0000)
+ 92 O -4.407344 4.503779 6.021958 ( 0.0000, 0.0000, 0.0000)
+ 93 O 0.104410 1.611650 6.850913 ( 0.0000, 0.0000, 0.0000)
+ 94 O -2.568910 2.152894 5.348643 ( 0.0000, 0.0000, 0.0000)
+ 95 O 1.775206 -0.737611 6.107182 ( 0.0000, 0.0000, 0.0000)
+ 96 O 1.091031 4.357200 6.424011 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 18:27:47 100.655862 -4.38 -0.0000
+iter: 2 18:27:53 100.655771 -5.39 -4.05c -0.0000
+iter: 3 18:27:58 100.655744c -6.43 -4.05c -0.0000
+iter: 4 18:28:03 100.655576c -6.42 -4.07c -0.0000
+iter: 5 18:28:08 100.655515c -6.72 -4.36c +0.0000
+iter: 6 18:28:13 100.655653c -7.21 -4.65c +0.0000
+iter: 7 18:28:18 100.655591c -8.06c -4.98c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (-10.053586, -6.236240, 4.255306) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+ 96 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -361584.717412)
+
+Kinetic: -1193.339055
+Potential: +1838.132140
+External: +0.000000
+XC: -553.267799
+Entropy (-ST): -0.018078
+Local: +9.139344
+SIC: +0.000000
+--------------------------
+Free energy: +100.646552
+Extrapolated: +100.655591
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.06163 1.00000 -67.06163 1.00000
+ 1 -67.03818 1.00000 -67.03818 1.00000
+ 2 -67.03575 1.00000 -67.03575 1.00000
+ 3 -67.01858 1.00000 -67.01858 1.00000
+ 4 -67.01370 1.00000 -67.01370 1.00000
+ 5 -66.98615 1.00000 -66.98615 1.00000
+ 6 -66.98516 1.00000 -66.98516 1.00000
+ 7 -66.98427 1.00000 -66.98427 1.00000
+ 8 -66.98158 1.00000 -66.98158 1.00000
+ 9 -66.97971 1.00000 -66.97971 1.00000
+ 10 -66.97872 1.00000 -66.97872 1.00000
+ 11 -66.97849 1.00000 -66.97849 1.00000
+ 12 -66.97750 1.00000 -66.97750 1.00000
+ 13 -66.92356 1.00000 -66.92356 1.00000
+ 14 -66.92206 1.00000 -66.92206 1.00000
+ 15 -66.90065 1.00000 -66.90065 1.00000
+ 16 -66.88151 1.00000 -66.88151 1.00000
+ 17 -66.87993 1.00000 -66.87993 1.00000
+ 18 -66.87130 1.00000 -66.87130 1.00000
+ 19 -66.86374 1.00000 -66.86374 1.00000
+ 20 -66.86160 1.00000 -66.86160 1.00000
+ 21 -66.83750 1.00000 -66.83750 1.00000
+ 22 -66.83455 1.00000 -66.83455 1.00000
+ 23 -66.82190 1.00000 -66.82190 1.00000
+ 24 -66.80042 1.00000 -66.80042 1.00000
+ 25 -66.79827 1.00000 -66.79827 1.00000
+ 26 -66.79203 1.00000 -66.79203 1.00000
+ 27 -66.78907 1.00000 -66.78907 1.00000
+ 28 -66.74872 1.00000 -66.74872 1.00000
+ 29 -66.74362 1.00000 -66.74362 1.00000
+ 30 -66.73296 1.00000 -66.73296 1.00000
+ 31 -66.73220 1.00000 -66.73220 1.00000
+ 32 -66.70344 1.00000 -66.70344 1.00000
+ 33 -66.69984 1.00000 -66.69984 1.00000
+ 34 -66.69589 1.00000 -66.69589 1.00000
+ 35 -66.68766 1.00000 -66.68766 1.00000
+ 36 -66.62538 1.00000 -66.62538 1.00000
+ 37 -66.62405 1.00000 -66.62405 1.00000
+ 38 -66.59528 1.00000 -66.59528 1.00000
+ 39 -66.59308 1.00000 -66.59308 1.00000
+ 40 -66.54187 1.00000 -66.54187 1.00000
+ 41 -66.51228 1.00000 -66.51228 1.00000
+ 42 -66.50277 1.00000 -66.50277 1.00000
+ 43 -66.49555 1.00000 -66.49555 1.00000
+ 44 -66.29840 1.00000 -66.29840 1.00000
+ 45 -66.28962 1.00000 -66.28962 1.00000
+ 46 -66.28240 1.00000 -66.28240 1.00000
+ 47 -66.21392 1.00000 -66.21392 1.00000
+ 48 -33.82105 1.00000 -33.82105 1.00000
+ 49 -33.79599 1.00000 -33.79599 1.00000
+ 50 -33.79382 1.00000 -33.79382 1.00000
+ 51 -33.79210 1.00000 -33.79210 1.00000
+ 52 -33.78882 1.00000 -33.78882 1.00000
+ 53 -33.78362 1.00000 -33.78362 1.00000
+ 54 -33.78026 1.00000 -33.78026 1.00000
+ 55 -33.77801 1.00000 -33.77801 1.00000
+ 56 -33.76861 1.00000 -33.76861 1.00000
+ 57 -33.76624 1.00000 -33.76624 1.00000
+ 58 -33.76270 1.00000 -33.76270 1.00000
+ 59 -33.75633 1.00000 -33.75633 1.00000
+ 60 -33.75608 1.00000 -33.75608 1.00000
+ 61 -33.75440 1.00000 -33.75440 1.00000
+ 62 -33.74384 1.00000 -33.74384 1.00000
+ 63 -33.74081 1.00000 -33.74081 1.00000
+ 64 -33.73967 1.00000 -33.73967 1.00000
+ 65 -33.73653 1.00000 -33.73653 1.00000
+ 66 -33.73604 1.00000 -33.73604 1.00000
+ 67 -33.73588 1.00000 -33.73588 1.00000
+ 68 -33.73416 1.00000 -33.73416 1.00000
+ 69 -33.72768 1.00000 -33.72768 1.00000
+ 70 -33.72528 1.00000 -33.72528 1.00000
+ 71 -33.72176 1.00000 -33.72176 1.00000
+ 72 -33.71998 1.00000 -33.71998 1.00000
+ 73 -33.71888 1.00000 -33.71888 1.00000
+ 74 -33.71774 1.00000 -33.71774 1.00000
+ 75 -33.71615 1.00000 -33.71615 1.00000
+ 76 -33.71367 1.00000 -33.71367 1.00000
+ 77 -33.71026 1.00000 -33.71026 1.00000
+ 78 -33.70837 1.00000 -33.70837 1.00000
+ 79 -33.70580 1.00000 -33.70580 1.00000
+ 80 -33.70436 1.00000 -33.70436 1.00000
+ 81 -33.70420 1.00000 -33.70420 1.00000
+ 82 -33.70030 1.00000 -33.70030 1.00000
+ 83 -33.69883 1.00000 -33.69883 1.00000
+ 84 -33.69589 1.00000 -33.69589 1.00000
+ 85 -33.69377 1.00000 -33.69377 1.00000
+ 86 -33.69141 1.00000 -33.69141 1.00000
+ 87 -33.66436 1.00000 -33.66436 1.00000
+ 88 -33.66304 1.00000 -33.66304 1.00000
+ 89 -33.65809 1.00000 -33.65809 1.00000
+ 90 -33.65710 1.00000 -33.65710 1.00000
+ 91 -33.65308 1.00000 -33.65308 1.00000
+ 92 -33.65018 1.00000 -33.65018 1.00000
+ 93 -33.64426 1.00000 -33.64426 1.00000
+ 94 -33.63680 1.00000 -33.63680 1.00000
+ 95 -33.63450 1.00000 -33.63450 1.00000
+ 96 -33.63285 1.00000 -33.63285 1.00000
+ 97 -33.62313 1.00000 -33.62313 1.00000
+ 98 -33.62125 1.00000 -33.62125 1.00000
+ 99 -33.61603 1.00000 -33.61603 1.00000
+ 100 -33.61476 1.00000 -33.61476 1.00000
+ 101 -33.61152 1.00000 -33.61152 1.00000
+ 102 -33.61002 1.00000 -33.61002 1.00000
+ 103 -33.60581 1.00000 -33.60581 1.00000
+ 104 -33.60452 1.00000 -33.60452 1.00000
+ 105 -33.60229 1.00000 -33.60229 1.00000
+ 106 -33.60163 1.00000 -33.60163 1.00000
+ 107 -33.59936 1.00000 -33.59936 1.00000
+ 108 -33.59695 1.00000 -33.59695 1.00000
+ 109 -33.59424 1.00000 -33.59424 1.00000
+ 110 -33.58364 1.00000 -33.58364 1.00000
+ 111 -33.58293 1.00000 -33.58293 1.00000
+ 112 -33.58147 1.00000 -33.58147 1.00000
+ 113 -33.57877 1.00000 -33.57877 1.00000
+ 114 -33.57595 1.00000 -33.57595 1.00000
+ 115 -33.56529 1.00000 -33.56529 1.00000
+ 116 -33.56199 1.00000 -33.56199 1.00000
+ 117 -33.55974 1.00000 -33.55974 1.00000
+ 118 -33.55839 1.00000 -33.55839 1.00000
+ 119 -33.55388 1.00000 -33.55388 1.00000
+ 120 -33.55121 1.00000 -33.55121 1.00000
+ 121 -33.55014 1.00000 -33.55014 1.00000
+ 122 -33.54558 1.00000 -33.54558 1.00000
+ 123 -33.54133 1.00000 -33.54133 1.00000
+ 124 -33.52833 1.00000 -33.52833 1.00000
+ 125 -33.52623 1.00000 -33.52623 1.00000
+ 126 -33.52315 1.00000 -33.52315 1.00000
+ 127 -33.52150 1.00000 -33.52150 1.00000
+ 128 -33.51883 1.00000 -33.51883 1.00000
+ 129 -33.51696 1.00000 -33.51696 1.00000
+ 130 -33.51018 1.00000 -33.51018 1.00000
+ 131 -33.50745 1.00000 -33.50745 1.00000
+ 132 -33.49660 1.00000 -33.49660 1.00000
+ 133 -33.48987 1.00000 -33.48987 1.00000
+ 134 -33.48563 1.00000 -33.48563 1.00000
+ 135 -33.48395 1.00000 -33.48395 1.00000
+ 136 -33.48225 1.00000 -33.48225 1.00000
+ 137 -33.47444 1.00000 -33.47444 1.00000
+ 138 -33.47367 1.00000 -33.47367 1.00000
+ 139 -33.47029 1.00000 -33.47029 1.00000
+ 140 -33.46608 1.00000 -33.46608 1.00000
+ 141 -33.46482 1.00000 -33.46482 1.00000
+ 142 -33.46378 1.00000 -33.46378 1.00000
+ 143 -33.45958 1.00000 -33.45958 1.00000
+ 144 -33.45210 1.00000 -33.45210 1.00000
+ 145 -33.44703 1.00000 -33.44703 1.00000
+ 146 -33.44471 1.00000 -33.44471 1.00000
+ 147 -33.44413 1.00000 -33.44413 1.00000
+ 148 -33.44313 1.00000 -33.44313 1.00000
+ 149 -33.43264 1.00000 -33.43264 1.00000
+ 150 -33.42989 1.00000 -33.42989 1.00000
+ 151 -33.42870 1.00000 -33.42870 1.00000
+ 152 -33.40812 1.00000 -33.40812 1.00000
+ 153 -33.40525 1.00000 -33.40525 1.00000
+ 154 -33.40022 1.00000 -33.40022 1.00000
+ 155 -33.38412 1.00000 -33.38412 1.00000
+ 156 -33.38309 1.00000 -33.38309 1.00000
+ 157 -33.37540 1.00000 -33.37540 1.00000
+ 158 -33.36521 1.00000 -33.36521 1.00000
+ 159 -33.36381 1.00000 -33.36381 1.00000
+ 160 -33.35393 1.00000 -33.35393 1.00000
+ 161 -33.34198 1.00000 -33.34198 1.00000
+ 162 -33.33776 1.00000 -33.33776 1.00000
+ 163 -33.33401 1.00000 -33.33401 1.00000
+ 164 -33.32349 1.00000 -33.32349 1.00000
+ 165 -33.32294 1.00000 -33.32294 1.00000
+ 166 -33.31130 1.00000 -33.31130 1.00000
+ 167 -33.30027 1.00000 -33.30027 1.00000
+ 168 -33.29689 1.00000 -33.29689 1.00000
+ 169 -33.28347 1.00000 -33.28347 1.00000
+ 170 -33.27718 1.00000 -33.27718 1.00000
+ 171 -33.26681 1.00000 -33.26681 1.00000
+ 172 -33.26380 1.00000 -33.26380 1.00000
+ 173 -33.25496 1.00000 -33.25496 1.00000
+ 174 -33.24916 1.00000 -33.24916 1.00000
+ 175 -33.24687 1.00000 -33.24687 1.00000
+ 176 -33.23325 1.00000 -33.23325 1.00000
+ 177 -33.20125 1.00000 -33.20125 1.00000
+ 178 -33.19195 1.00000 -33.19195 1.00000
+ 179 -33.18676 1.00000 -33.18676 1.00000
+ 180 -33.06713 1.00000 -33.06713 1.00000
+ 181 -33.05913 1.00000 -33.05913 1.00000
+ 182 -33.04328 1.00000 -33.04328 1.00000
+ 183 -33.03871 1.00000 -33.03871 1.00000
+ 184 -33.03479 1.00000 -33.03479 1.00000
+ 185 -33.02638 1.00000 -33.02638 1.00000
+ 186 -33.00561 1.00000 -33.00561 1.00000
+ 187 -32.98012 1.00000 -32.98012 1.00000
+ 188 -32.96188 1.00000 -32.96188 1.00000
+ 189 -32.95776 1.00000 -32.95776 1.00000
+ 190 -32.94766 1.00000 -32.94766 1.00000
+ 191 -32.89853 1.00000 -32.89853 1.00000
+ 192 -14.46560 1.00000 -14.46560 1.00000
+ 193 -14.00359 1.00000 -14.00359 1.00000
+ 194 -13.96405 1.00000 -13.96405 1.00000
+ 195 -13.95902 1.00000 -13.95902 1.00000
+ 196 -13.92286 1.00000 -13.92286 1.00000
+ 197 -13.92128 1.00000 -13.92128 1.00000
+ 198 -13.89388 1.00000 -13.89388 1.00000
+ 199 -13.81412 1.00000 -13.81412 1.00000
+ 200 -13.77863 1.00000 -13.77863 1.00000
+ 201 -13.76389 1.00000 -13.76389 1.00000
+ 202 -13.73276 1.00000 -13.73276 1.00000
+ 203 -13.68697 1.00000 -13.68697 1.00000
+ 204 -13.64249 1.00000 -13.64249 1.00000
+ 205 -13.59773 1.00000 -13.59773 1.00000
+ 206 -13.58092 1.00000 -13.58092 1.00000
+ 207 -13.53603 1.00000 -13.53603 1.00000
+ 208 -13.52212 1.00000 -13.52212 1.00000
+ 209 -13.49354 1.00000 -13.49354 1.00000
+ 210 -13.47102 1.00000 -13.47102 1.00000
+ 211 -13.44371 1.00000 -13.44371 1.00000
+ 212 -13.42936 1.00000 -13.42936 1.00000
+ 213 -13.42848 1.00000 -13.42848 1.00000
+ 214 -13.42479 1.00000 -13.42479 1.00000
+ 215 -13.41338 1.00000 -13.41338 1.00000
+ 216 -13.39848 1.00000 -13.39848 1.00000
+ 217 -13.38083 1.00000 -13.38083 1.00000
+ 218 -13.37074 1.00000 -13.37074 1.00000
+ 219 -13.36736 1.00000 -13.36736 1.00000
+ 220 -13.35702 1.00000 -13.35702 1.00000
+ 221 -13.33140 1.00000 -13.33140 1.00000
+ 222 -13.31760 1.00000 -13.31760 1.00000
+ 223 -13.30953 1.00000 -13.30953 1.00000
+ 224 -13.30383 1.00000 -13.30383 1.00000
+ 225 -13.28817 1.00000 -13.28817 1.00000
+ 226 -13.27678 1.00000 -13.27678 1.00000
+ 227 -13.22057 1.00000 -13.22057 1.00000
+ 228 -13.21859 1.00000 -13.21859 1.00000
+ 229 -13.20883 1.00000 -13.20883 1.00000
+ 230 -13.20335 1.00000 -13.20335 1.00000
+ 231 -13.16811 1.00000 -13.16811 1.00000
+ 232 -13.11819 1.00000 -13.11819 1.00000
+ 233 -13.10935 1.00000 -13.10935 1.00000
+ 234 -13.10133 1.00000 -13.10133 1.00000
+ 235 -13.06555 1.00000 -13.06555 1.00000
+ 236 -12.59880 1.00000 -12.59880 1.00000
+ 237 -12.27460 1.00000 -12.27460 1.00000
+ 238 -12.21153 1.00000 -12.21153 1.00000
+ 239 -12.20333 1.00000 -12.20333 1.00000
+ 240 -11.06719 1.00000 -11.06719 1.00000
+ 241 0.37655 1.00000 0.37655 1.00000
+ 242 0.38226 1.00000 0.38226 1.00000
+ 243 0.38674 1.00000 0.38674 1.00000
+ 244 0.39977 1.00000 0.39977 1.00000
+ 245 0.83822 1.00000 0.83822 1.00000
+ 246 0.86719 1.00000 0.86719 1.00000
+ 247 0.95510 1.00000 0.95510 1.00000
+ 248 1.18572 1.00000 1.18572 1.00000
+ 249 1.26503 1.00000 1.26503 1.00000
+ 250 1.27584 1.00000 1.27584 1.00000
+ 251 1.31252 1.00000 1.31252 1.00000
+ 252 1.36323 1.00000 1.36323 1.00000
+ 253 1.38642 1.00000 1.38642 1.00000
+ 254 1.42863 1.00000 1.42863 1.00000
+ 255 1.43298 1.00000 1.43298 1.00000
+ 256 1.43926 1.00000 1.43926 1.00000
+ 257 1.47384 1.00000 1.47384 1.00000
+ 258 1.49649 1.00000 1.49649 1.00000
+ 259 1.50741 1.00000 1.50741 1.00000
+ 260 1.51371 1.00000 1.51371 1.00000
+ 261 1.52905 1.00000 1.52905 1.00000
+ 262 1.57661 1.00000 1.57661 1.00000
+ 263 1.58185 1.00000 1.58185 1.00000
+ 264 1.61817 1.00000 1.61817 1.00000
+ 265 1.64510 1.00000 1.64510 1.00000
+ 266 1.68223 1.00000 1.68223 1.00000
+ 267 1.68528 1.00000 1.68528 1.00000
+ 268 1.74038 1.00000 1.74038 1.00000
+ 269 1.75346 1.00000 1.75346 1.00000
+ 270 1.82116 1.00000 1.82116 1.00000
+ 271 1.83994 1.00000 1.83994 1.00000
+ 272 1.86097 1.00000 1.86097 1.00000
+ 273 1.87673 1.00000 1.87673 1.00000
+ 274 1.98194 1.00000 1.98194 1.00000
+ 275 2.04638 1.00000 2.04638 1.00000
+ 276 2.06773 1.00000 2.06773 1.00000
+ 277 2.09753 1.00000 2.09753 1.00000
+ 278 2.17287 1.00000 2.17287 1.00000
+ 279 2.19339 1.00000 2.19339 1.00000
+ 280 2.25985 1.00000 2.25985 1.00000
+ 281 2.35833 1.00000 2.35833 1.00000
+ 282 2.39705 1.00000 2.39705 1.00000
+ 283 2.41697 1.00000 2.41697 1.00000
+ 284 2.44010 1.00000 2.44010 1.00000
+ 285 2.46325 1.00000 2.46325 1.00000
+ 286 2.50476 1.00000 2.50476 1.00000
+ 287 2.55904 1.00000 2.55904 1.00000
+ 288 2.57447 1.00000 2.57447 1.00000
+ 289 2.63261 1.00000 2.63261 1.00000
+ 290 2.64446 1.00000 2.64446 1.00000
+ 291 2.65926 1.00000 2.65926 1.00000
+ 292 2.67245 1.00000 2.67245 1.00000
+ 293 2.71333 1.00000 2.71333 1.00000
+ 294 2.80764 1.00000 2.80764 1.00000
+ 295 2.82311 1.00000 2.82311 1.00000
+ 296 2.89909 1.00000 2.89909 1.00000
+ 297 2.90559 1.00000 2.90559 1.00000
+ 298 3.00485 1.00000 3.00485 1.00000
+ 299 3.09244 1.00000 3.09244 1.00000
+ 300 3.10640 1.00000 3.10640 1.00000
+ 301 3.17792 1.00000 3.17792 1.00000
+ 302 3.25088 1.00000 3.25088 1.00000
+ 303 3.25371 1.00000 3.25371 1.00000
+ 304 3.34300 1.00000 3.34300 1.00000
+ 305 3.42934 1.00000 3.42934 1.00000
+ 306 3.47829 1.00000 3.47829 1.00000
+ 307 3.52914 1.00000 3.52914 1.00000
+ 308 3.55867 1.00000 3.55867 1.00000
+ 309 3.60418 1.00000 3.60418 1.00000
+ 310 3.64400 1.00000 3.64400 1.00000
+ 311 3.92098 1.00000 3.92098 1.00000
+ 312 3.96107 1.00000 3.96107 1.00000
+ 313 3.97163 1.00000 3.97163 1.00000
+ 314 4.00179 1.00000 4.00179 1.00000
+ 315 4.00398 1.00000 4.00398 1.00000
+ 316 4.03879 1.00000 4.03879 1.00000
+ 317 4.04102 1.00000 4.04102 1.00000
+ 318 4.05321 1.00000 4.05321 1.00000
+ 319 4.07290 1.00000 4.07290 1.00000
+ 320 4.09950 1.00000 4.09950 1.00000
+ 321 4.11134 1.00000 4.11134 1.00000
+ 322 4.14078 1.00000 4.14078 1.00000
+ 323 4.16425 1.00000 4.16425 1.00000
+ 324 4.19289 1.00000 4.19289 1.00000
+ 325 4.21102 1.00000 4.21102 1.00000
+ 326 4.21663 1.00000 4.21663 1.00000
+ 327 4.23999 1.00000 4.23999 1.00000
+ 328 4.25631 1.00000 4.25631 1.00000
+ 329 4.27161 1.00000 4.27161 1.00000
+ 330 4.29184 1.00000 4.29184 1.00000
+ 331 4.29229 1.00000 4.29229 1.00000
+ 332 4.32023 1.00000 4.32023 1.00000
+ 333 4.32512 1.00000 4.32512 1.00000
+ 334 4.32901 1.00000 4.32901 1.00000
+ 335 4.36867 1.00000 4.36867 1.00000
+ 336 4.37218 1.00000 4.37218 1.00000
+ 337 4.40330 1.00000 4.40330 1.00000
+ 338 4.41533 1.00000 4.41533 1.00000
+ 339 4.44955 1.00000 4.44955 1.00000
+ 340 4.46364 1.00000 4.46364 1.00000
+ 341 4.49668 1.00000 4.49668 1.00000
+ 342 4.50080 1.00000 4.50080 1.00000
+ 343 4.52353 1.00000 4.52353 1.00000
+ 344 4.53286 1.00000 4.53286 1.00000
+ 345 4.54046 1.00000 4.54046 1.00000
+ 346 4.56010 1.00000 4.56010 1.00000
+ 347 4.56331 1.00000 4.56331 1.00000
+ 348 4.58457 1.00000 4.58457 1.00000
+ 349 4.58811 1.00000 4.58811 1.00000
+ 350 4.61911 1.00000 4.61911 1.00000
+ 351 4.62074 1.00000 4.62074 1.00000
+ 352 4.65050 1.00000 4.65050 1.00000
+ 353 4.65227 1.00000 4.65227 1.00000
+ 354 4.69076 1.00000 4.69076 1.00000
+ 355 4.70204 1.00000 4.70204 1.00000
+ 356 4.74301 1.00000 4.74301 1.00000
+ 357 4.76563 1.00000 4.76563 1.00000
+ 358 4.78278 1.00000 4.78278 1.00000
+ 359 4.80328 1.00000 4.80328 1.00000
+ 360 4.80965 1.00000 4.80965 1.00000
+ 361 4.84204 1.00000 4.84204 1.00000
+ 362 4.85997 1.00000 4.85997 1.00000
+ 363 4.86598 1.00000 4.86598 1.00000
+ 364 4.86882 1.00000 4.86882 1.00000
+ 365 4.90203 1.00000 4.90203 1.00000
+ 366 4.97009 1.00000 4.97009 1.00000
+ 367 4.99637 1.00000 4.99637 1.00000
+ 368 5.02906 1.00000 5.02906 1.00000
+ 369 5.06419 1.00000 5.06419 1.00000
+ 370 5.06968 1.00000 5.06968 1.00000
+ 371 5.10542 1.00000 5.10542 1.00000
+ 372 5.14797 1.00000 5.14797 1.00000
+ 373 5.19137 1.00000 5.19137 1.00000
+ 374 5.23497 1.00000 5.23497 1.00000
+ 375 5.27206 1.00000 5.27206 1.00000
+ 376 5.27291 1.00000 5.27291 1.00000
+ 377 5.32740 1.00000 5.32740 1.00000
+ 378 5.42685 1.00000 5.42685 1.00000
+ 379 5.46357 1.00000 5.46357 1.00000
+ 380 5.58855 1.00000 5.58855 1.00000
+ 381 5.59537 1.00000 5.59537 1.00000
+ 382 5.64582 1.00000 5.64582 1.00000
+ 383 5.65964 1.00000 5.65964 1.00000
+ 384 5.72762 1.00000 5.72762 1.00000
+ 385 7.47633 0.99989 7.47633 0.99989
+ 386 7.50301 0.99985 7.50301 0.99985
+ 387 7.89419 0.99268 7.89419 0.99268
+ 388 8.87274 0.00758 8.87274 0.00758
+ 389 11.72396 0.00000 11.72396 0.00000
+ 390 11.91878 0.00000 11.91878 0.00000
+ 391 12.44254 0.00000 12.44254 0.00000
+ 392 12.54515 0.00000 12.54515 0.00000
+ 393 12.54719 0.00000 12.54719 0.00000
+ 394 12.55893 0.00000 12.55893 0.00000
+ 395 12.60643 0.00000 12.60643 0.00000
+ 396 12.61146 0.00000 12.61146 0.00000
+ 397 12.66112 0.00000 12.66112 0.00000
+ 398 12.76215 0.00000 12.76215 0.00000
+ 399 12.78793 0.00000 12.78793 0.00000
+ 400 12.96160 0.00000 12.96160 0.00000
+ 401 13.11986 0.00000 13.11986 0.00000
+ 402 13.21976 0.00000 13.21976 0.00000
+ 403 13.23082 0.00000 13.23082 0.00000
+ 404 13.38785 0.00000 13.38785 0.00000
+ 405 13.93914 0.00000 13.93914 0.00000
+ 406 14.05993 0.00000 14.05993 0.00000
+ 407 14.08892 0.00000 14.08892 0.00000
+ 408 14.14021 0.00000 14.14021 0.00000
+ 409 14.19880 0.00000 14.19880 0.00000
+ 410 14.23420 0.00000 14.23420 0.00000
+ 411 14.37090 0.00000 14.37090 0.00000
+ 412 14.44846 0.00000 14.44846 0.00000
+ 413 14.52095 0.00000 14.52095 0.00000
+ 414 14.56341 0.00000 14.56341 0.00000
+ 415 14.62480 0.00000 14.62480 0.00000
+ 416 14.63293 0.00000 14.63293 0.00000
+ 417 14.78507 0.00000 14.78507 0.00000
+ 418 14.86771 0.00000 14.86771 0.00000
+ 419 14.94769 0.00000 14.94769 0.00000
+ 420 15.03333 0.00000 15.03333 0.00000
+ 421 15.05006 0.00000 15.05006 0.00000
+ 422 15.09060 0.00000 15.09060 0.00000
+ 423 15.17055 0.00000 15.17055 0.00000
+ 424 15.19232 0.00000 15.19232 0.00000
+ 425 15.28236 0.00000 15.28236 0.00000
+ 426 15.32748 0.00000 15.32748 0.00000
+ 427 15.35382 0.00000 15.35382 0.00000
+ 428 15.44731 0.00000 15.44731 0.00000
+ 429 15.50001 0.00000 15.50001 0.00000
+ 430 15.56406 0.00000 15.56406 0.00000
+ 431 15.64104 0.00000 15.64104 0.00000
+ 432 15.71024 0.00000 15.71024 0.00000
+ 433 15.75810 0.00000 15.75810 0.00000
+ 434 15.77739 0.00000 15.77739 0.00000
+ 435 15.83495 0.00000 15.83495 0.00000
+ 436 15.90652 0.00000 15.90652 0.00000
+ 437 15.91996 0.00000 15.91996 0.00000
+ 438 15.98265 0.00000 15.98265 0.00000
+ 439 16.21135 0.00000 16.21135 0.00000
+ 440 16.36505 0.00000 16.36505 0.00000
+ 441 16.39052 0.00000 16.39052 0.00000
+ 442 16.43635 0.00000 16.43635 0.00000
+ 443 16.48990 0.00000 16.48990 0.00000
+ 444 16.51194 0.00000 16.51194 0.00000
+ 445 16.57653 0.00000 16.57653 0.00000
+ 446 16.66063 0.00000 16.66063 0.00000
+ 447 16.70286 0.00000 16.70286 0.00000
+ 448 16.72413 0.00000 16.72413 0.00000
+ 449 16.77519 0.00000 16.77519 0.00000
+ 450 16.79126 0.00000 16.79126 0.00000
+ 451 16.81730 0.00000 16.81730 0.00000
+ 452 16.84741 0.00000 16.84741 0.00000
+ 453 16.97281 0.00000 16.97281 0.00000
+ 454 17.05141 0.00000 17.05141 0.00000
+ 455 17.05613 0.00000 17.05613 0.00000
+ 456 17.08096 0.00000 17.08096 0.00000
+ 457 17.11521 0.00000 17.11521 0.00000
+ 458 17.14663 0.00000 17.14663 0.00000
+ 459 17.20768 0.00000 17.20768 0.00000
+ 460 17.24253 0.00000 17.24253 0.00000
+ 461 17.26025 0.00000 17.26025 0.00000
+ 462 17.26824 0.00000 17.26824 0.00000
+ 463 17.31795 0.00000 17.31795 0.00000
+ 464 17.35682 0.00000 17.35682 0.00000
+ 465 17.37368 0.00000 17.37368 0.00000
+ 466 17.42687 0.00000 17.42687 0.00000
+ 467 17.47314 0.00000 17.47314 0.00000
+ 468 17.53470 0.00000 17.53470 0.00000
+ 469 17.59849 0.00000 17.59849 0.00000
+
+Fermi level: 8.38523
+
+Gap: 0.979 eV
+Transition (v -> c):
+ (s=1, k=0, n=387, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=388, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00143 0.00039 0.01111
+ 1 Mg 0.00666 0.00501 -0.00583
+ 2 Mg 0.00580 0.01149 -0.00366
+ 3 Mg 0.00115 -0.01043 0.00761
+ 4 Mg -0.00164 0.00718 -0.00322
+ 5 Mg 0.00053 -0.00537 0.00339
+ 6 Mg 0.00306 0.00515 0.00826
+ 7 Mg -0.00498 0.00605 0.00805
+ 8 Mg -0.00921 0.00526 -0.01287
+ 9 Mg 0.00645 0.00748 0.01050
+ 10 Mg -0.00341 -0.00944 0.00949
+ 11 Mg 0.01327 -0.02577 0.01607
+ 12 Mg 0.00628 0.01143 0.00242
+ 13 Mg 0.00748 -0.02543 0.00852
+ 14 Mg -0.00591 0.00737 -0.00038
+ 15 Mg -0.00017 -0.02740 -0.00876
+ 16 Mg -0.01336 -0.00271 -0.00031
+ 17 Mg 0.01471 -0.00893 -0.00084
+ 18 Mg 0.00515 0.00669 0.00164
+ 19 Mg -0.01151 0.00892 -0.01648
+ 20 Mg 0.00448 0.00728 0.01236
+ 21 Mg 0.00091 0.00370 0.00462
+ 22 Mg -0.01827 -0.00115 -0.00034
+ 23 Mg 0.00555 0.00648 0.00030
+ 24 Mg -0.00394 0.01316 0.00947
+ 25 Mg 0.00872 -0.02527 0.01165
+ 26 Mg 0.00368 0.00814 -0.00373
+ 27 Mg 0.00277 -0.00401 0.00365
+ 28 Mg 0.00662 0.00187 -0.00958
+ 29 Mg -0.01174 0.00235 0.00366
+ 30 Mg -0.00891 0.00501 -0.01298
+ 31 Mg -0.00606 0.03378 -0.00546
+ 32 Mg 0.01078 0.00310 0.00238
+ 33 Mg 0.01260 -0.00570 0.00031
+ 34 Mg 0.00844 0.00236 -0.01348
+ 35 Mg 0.00852 -0.00722 0.00451
+ 36 Mg 0.01056 -0.02428 0.00854
+ 37 Mg 0.00500 -0.00152 0.00291
+ 38 Mg 0.00691 0.00117 0.00575
+ 39 Mg -0.00906 0.00721 0.00337
+ 40 Mg -0.01320 0.03295 -0.00233
+ 41 Mg -0.00790 -0.01279 0.01079
+ 42 Mg -0.00812 0.01008 0.00298
+ 43 Mg -0.00509 0.00046 0.00926
+ 44 Mg -0.00143 -0.00259 0.00554
+ 45 Mg -0.00441 0.00534 0.00441
+ 46 Mg -0.00956 -0.00076 -0.01483
+ 47 Mg -0.00480 0.00103 -0.00895
+ 48 O 0.01224 0.02199 0.03296
+ 49 O 0.00170 -0.01332 0.00640
+ 50 O -0.00520 -0.00927 -0.00899
+ 51 O -0.00925 -0.00159 -0.00024
+ 52 O 0.02532 0.00477 0.01420
+ 53 O -0.02035 0.00432 0.00875
+ 54 O -0.00385 -0.00133 0.01859
+ 55 O -0.01676 0.01403 -0.01877
+ 56 O -0.01385 0.00724 -0.02086
+ 57 O 0.00697 0.01512 -0.00875
+ 58 O 0.03765 -0.01581 -0.01871
+ 59 O -0.00839 0.01165 -0.00693
+ 60 O -0.00835 0.01039 -0.00987
+ 61 O 0.00968 -0.00328 -0.00100
+ 62 O 0.01995 0.01375 -0.00001
+ 63 O 0.01393 0.00980 -0.00964
+ 64 O -0.01099 0.01757 -0.01191
+ 65 O -0.01931 0.01265 -0.01575
+ 66 O -0.00474 0.00820 -0.00611
+ 67 O -0.01182 0.00697 -0.02091
+ 68 O -0.01287 0.02575 -0.01411
+ 69 O -0.03039 -0.02778 0.02248
+ 70 O -0.01025 0.02959 -0.00569
+ 71 O -0.02210 0.00025 0.00739
+ 72 O 0.00822 -0.00911 0.03478
+ 73 O -0.00751 -0.00396 0.01119
+ 74 O 0.00880 0.00197 0.01860
+ 75 O -0.00660 -0.01311 0.01802
+ 76 O 0.01502 0.00255 0.00911
+ 77 O -0.01141 0.01367 -0.01910
+ 78 O -0.00265 -0.01027 -0.00949
+ 79 O -0.01421 0.01073 0.00537
+ 80 O 0.00225 0.01321 -0.00812
+ 81 O -0.00927 0.00749 0.01290
+ 82 O -0.00375 0.00988 -0.00793
+ 83 O 0.01969 0.00768 -0.01285
+ 84 O -0.00469 -0.00025 0.02950
+ 85 O -0.01468 0.00756 0.01911
+ 86 O 0.00202 -0.01114 0.00998
+ 87 O 0.00377 -0.01235 0.00548
+ 88 O 0.01709 -0.00971 0.00625
+ 89 O -0.01266 0.01153 0.00035
+ 90 O -0.00616 0.00953 -0.00485
+ 91 O 0.00574 -0.00016 -0.01106
+ 92 O 0.01666 0.00932 0.00003
+ 93 O 0.00814 -0.01204 0.00611
+ 94 O 0.02525 -0.00883 0.02228
+ 95 O -0.00810 -0.01011 -0.01474
+ 96 O -0.01362 0.02082 -0.02265
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 17.222 17.221 0.8% |
+ Symmetrize density: 0.000 0.000 0.0% |
+Forces: 106.302 106.302 4.8% |-|
+Hamiltonian: 38.195 0.073 0.0% |
+ Atomic: 21.656 1.000 0.0% |
+ XC Correction: 20.657 20.657 0.9% |
+ Calculate atomic Hamiltonians: 12.773 12.773 0.6% |
+ Communicate: 0.008 0.008 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.019 0.019 0.0% |
+ XC 3D grid: 3.666 3.666 0.2% |
+LCAO initialization: 12.412 0.058 0.0% |
+ LCAO eigensolver: 1.493 0.003 0.0% |
+ Calculate projections: 0.015 0.015 0.0% |
+ DenseAtomicCorrection: 0.010 0.010 0.0% |
+ Distribute overlap matrix: 0.123 0.123 0.0% |
+ Orbital Layouts: 0.195 0.195 0.0% |
+ Potential matrix: 1.147 1.147 0.1% |
+ LCAO to grid: 10.239 10.239 0.5% |
+ Set positions (LCAO WFS): 0.622 0.088 0.0% |
+ Basic WFS set positions: 0.002 0.002 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.219 0.219 0.0% |
+ ST tci: 0.161 0.161 0.0% |
+ mktci: 0.151 0.151 0.0% |
+PWDescriptor: 0.377 0.377 0.0% |
+Redistribute: 0.132 0.132 0.0% |
+SCF-cycle: 2000.049 0.821 0.0% |
+ Davidson: 1455.351 315.164 14.3% |-----|
+ Apply H: 73.579 71.817 3.3% ||
+ HMM T: 1.761 1.761 0.1% |
+ Subspace diag: 183.388 0.195 0.0% |
+ calc_h_matrix: 102.483 31.144 1.4% ||
+ Apply H: 71.339 69.589 3.2% ||
+ HMM T: 1.750 1.750 0.1% |
+ diagonalize: 43.076 43.076 2.0% ||
+ rotate_psi: 37.634 37.634 1.7% ||
+ calc. matrices: 335.951 190.932 8.6% |--|
+ Apply H: 145.019 141.231 6.4% |--|
+ HMM T: 3.787 3.787 0.2% |
+ diagonalize: 461.683 461.683 20.9% |-------|
+ rotate_psi: 85.587 85.587 3.9% |-|
+ Density: 170.353 0.008 0.0% |
+ Atomic density matrices: 2.917 2.917 0.1% |
+ Mix: 132.477 132.477 6.0% |-|
+ Multipole moments: 0.146 0.146 0.0% |
+ Pseudo density: 34.805 34.800 1.6% ||
+ Symmetrize density: 0.005 0.005 0.0% |
+ Hamiltonian: 363.050 0.700 0.0% |
+ Atomic: 205.673 11.928 0.5% |
+ XC Correction: 193.744 193.744 8.8% |---|
+ Calculate atomic Hamiltonians: 122.243 122.243 5.5% |-|
+ Communicate: 0.173 0.173 0.0% |
+ Poisson: 0.173 0.173 0.0% |
+ XC 3D grid: 34.088 34.088 1.5% ||
+ Orthonormalize: 10.474 0.025 0.0% |
+ calc_s_matrix: 1.739 1.739 0.1% |
+ inverse-cholesky: 0.678 0.678 0.0% |
+ projections: 5.966 5.966 0.3% |
+ rotate_psi_s: 2.065 2.065 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 33.950 33.950 1.5% ||
+-------------------------------------------------------------------
+Total: 2208.639 100.0%
+
+Memory usage: 544.52 MiB
+Date: Mon Jun 22 18:28:21 2026
diff --git a/tests/data/gpaw_mgo_test/O_i_Td_-2/relax.py b/tests/data/gpaw_mgo_test/O_i_Td_-2/relax.py
new file mode 100644
index 000000000..bf29347a2
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/O_i_Td_-2/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=250),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=-2,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/O_i_Td_-2/relax.traj b/tests/data/gpaw_mgo_test/O_i_Td_-2/relax.traj
new file mode 100644
index 000000000..0739dda7b
Binary files /dev/null and b/tests/data/gpaw_mgo_test/O_i_Td_-2/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/O_i_Td_-2/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/O_i_Td_-2/relaxed.gpw.gz
new file mode 100644
index 000000000..ce6a09f93
Binary files /dev/null and b/tests/data/gpaw_mgo_test/O_i_Td_-2/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/O_i_Td_-2/structure.cif b/tests/data/gpaw_mgo_test/O_i_Td_-2/structure.cif
new file mode 100644
index 000000000..4d4fb74b5
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/O_i_Td_-2/structure.cif
@@ -0,0 +1,123 @@
+# generated using pymatgen
+data_Mg48O49
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.31235182
+_cell_length_b 10.31235182
+_cell_length_c 10.31235182
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg48O49
+_chemical_formula_sum 'Mg48 O49'
+_cell_volume 895.42153200
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.00000000 0.00000000 0.00000000 1.0
+ Mg Mg32 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg33 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg34 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg35 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg36 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg37 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg38 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg39 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg40 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg41 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg42 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg43 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg44 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg45 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg46 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg47 1 0.91666667 0.75000000 0.08333333 1.0
+ O O48 1 0.35416667 0.56250000 0.52083333 1.0
+ O O49 1 0.70833333 0.12500000 0.54166667 1.0
+ O O50 1 0.79166667 0.87500000 0.45833333 1.0
+ O O51 1 0.70833333 0.62500000 0.54166667 1.0
+ O O52 1 0.79166667 0.37500000 0.45833333 1.0
+ O O53 1 0.20833333 0.12500000 0.54166667 1.0
+ O O54 1 0.87500000 0.12500000 0.37500000 1.0
+ O O55 1 0.29166667 0.87500000 0.45833333 1.0
+ O O56 1 0.95833333 0.87500000 0.29166667 1.0
+ O O57 1 0.62500000 0.87500000 0.12500000 1.0
+ O O58 1 0.20833333 0.62500000 0.54166667 1.0
+ O O59 1 0.87500000 0.62500000 0.37500000 1.0
+ O O60 1 0.29166667 0.37500000 0.45833333 1.0
+ O O61 1 0.95833333 0.37500000 0.29166667 1.0
+ O O62 1 0.62500000 0.37500000 0.12500000 1.0
+ O O63 1 0.37500000 0.12500000 0.37500000 1.0
+ O O64 1 0.04166667 0.12500000 0.20833333 1.0
+ O O65 1 0.70833333 0.12500000 0.04166667 1.0
+ O O66 1 0.45833333 0.87500000 0.29166667 1.0
+ O O67 1 0.12500000 0.87500000 0.12500000 1.0
+ O O68 1 0.79166667 0.87500000 0.95833333 1.0
+ O O69 1 0.37500000 0.62500000 0.37500000 1.0
+ O O70 1 0.04166667 0.62500000 0.20833333 1.0
+ O O71 1 0.70833333 0.62500000 0.04166667 1.0
+ O O72 1 0.45833333 0.37500000 0.29166667 1.0
+ O O73 1 0.12500000 0.37500000 0.12500000 1.0
+ O O74 1 0.79166667 0.37500000 0.95833333 1.0
+ O O75 1 0.54166667 0.12500000 0.20833333 1.0
+ O O76 1 0.20833333 0.12500000 0.04166667 1.0
+ O O77 1 0.87500000 0.12500000 0.87500000 1.0
+ O O78 1 0.29166667 0.87500000 0.95833333 1.0
+ O O79 1 0.95833333 0.87500000 0.79166667 1.0
+ O O80 1 0.62500000 0.87500000 0.62500000 1.0
+ O O81 1 0.54166667 0.62500000 0.20833333 1.0
+ O O82 1 0.20833333 0.62500000 0.04166667 1.0
+ O O83 1 0.87500000 0.62500000 0.87500000 1.0
+ O O84 1 0.29166667 0.37500000 0.95833333 1.0
+ O O85 1 0.95833333 0.37500000 0.79166667 1.0
+ O O86 1 0.62500000 0.37500000 0.62500000 1.0
+ O O87 1 0.37500000 0.12500000 0.87500000 1.0
+ O O88 1 0.04166667 0.12500000 0.70833333 1.0
+ O O89 1 0.45833333 0.87500000 0.79166667 1.0
+ O O90 1 0.12500000 0.87500000 0.62500000 1.0
+ O O91 1 0.37500000 0.62500000 0.87500000 1.0
+ O O92 1 0.04166667 0.62500000 0.70833333 1.0
+ O O93 1 0.45833333 0.37500000 0.79166667 1.0
+ O O94 1 0.12500000 0.37500000 0.62500000 1.0
+ O O95 1 0.54166667 0.12500000 0.70833333 1.0
+ O O96 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/bulk/gpaw_output.txt b/tests/data/gpaw_mgo_test/bulk/gpaw_output.txt
new file mode 100644
index 000000000..f099025ac
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/bulk/gpaw_output.txt
@@ -0,0 +1,1094 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon May 25 15:37:45 2026
+Arch: x86_64
+Pid: 9761
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/bulk
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 400.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -359543.865111 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 4
+
+ ( 1 0 0) ( 0 0 1) ( 0 0 -1) (-1 0 0)
+ ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
+ ( 0 0 1) ( 1 0 0) (-1 0 0) ( 0 0 -1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 400.000 eV
+ Number of coefficients: 16117 (reduced to 8059)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 48*48*48 grid
+ Fine grid: 96*96*96 grid
+ Total Charge: 0.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 96*96*96 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 205.05 MiB
+ Calculator: 52.14 MiB
+ Density: 7.84 MiB
+ Arrays: 3.69 MiB
+ Localized functions: 2.67 MiB
+ Mixer: 1.48 MiB
+ Hamiltonian: 2.81 MiB
+ Arrays: 2.74 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.06 MiB
+ Wavefunctions: 41.50 MiB
+ Arrays psit_nG: 14.30 MiB
+ Eigensolver: 23.74 MiB
+ Projections: 1.11 MiB
+ Projectors: 0.15 MiB
+ PW-descriptor: 2.20 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 96
+Number of atomic orbitals: 576
+Number of bands in calculation: 465
+Number of valence electrons: 768
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 465 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.280483 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.136580 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424387 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856097 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712193 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712193 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856097 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424387 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856097 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712193 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136580 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280483 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856097 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992677 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.424387 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856097 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136580 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.568290 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.136580 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.000000 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.280483 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.712193 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.992677 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.424387 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.704870 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.136580 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.568290 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.848773 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.560967 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.704870 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280483 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.280483 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.424387 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.136580 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.856097 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.848773 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.856097 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.848773 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.280483 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.712193 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 58 O 5.992677 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.000000 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.704870 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.136580 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.712193 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.856097 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.848773 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.712193 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.856097 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.712193 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 68 O 0.856097 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 69 O -1.712193 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 70 O 5.992677 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 71 O 2.568290 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 72 O -0.000000 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 73 O 2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 74 O 4.280483 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 75 O 1.712193 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 76 O 4.280483 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 77 O -3.424387 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 78 O 4.280483 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 79 O 1.712193 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 80 O 3.424387 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 81 O 0.856097 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 82 O 3.424387 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 83 O -2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 84 O 5.136580 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 85 O 2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 86 O -0.856097 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 87 O -3.424387 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 88 O -0.856097 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 89 O -3.424387 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 90 O -1.712193 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 91 O -4.280483 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 92 O -0.000000 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 93 O -2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 94 O 1.712193 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 95 O 0.856097 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 15:38:14 -537.489110 +0.0000
+iter: 2 15:38:21 -526.994808 -0.36 -1.04 -0.0000
+iter: 3 15:38:28 -494.761763 -0.40 -1.09 -0.0000
+iter: 4 15:38:34 -518.928545 +0.02 -1.33 -0.0000
+iter: 5 15:38:41 -493.411600 -1.15 -1.35 -0.0000
+iter: 6 15:38:47 -493.705388 -1.97 -2.05 -0.0000
+iter: 7 15:38:53 -493.484173c -2.19 -2.32 -0.0000
+iter: 8 15:39:00 -493.428818c -3.61 -2.61 -0.0000
+iter: 9 15:39:07 -493.418730c -3.68 -2.91 +0.0000
+iter: 10 15:39:14 -493.418802c -4.73 -3.50 +0.0000
+iter: 11 15:39:20 -493.415051c -5.08 -3.24 +0.0000
+iter: 12 15:39:27 -493.415061c -6.00 -4.50c +0.0000
+iter: 13 15:39:33 -493.415060c -7.07 -4.65c +0.0000
+iter: 14 15:39:40 -493.415072c -7.41c -4.70c +0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+ 95 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -359543.865111)
+
+Kinetic: +221.677959
+Potential: -38.795207
+External: +0.000000
+XC: -668.832702
+Entropy (-ST): -0.000000
+Local: -7.465122
+SIC: +0.000000
+--------------------------
+Free energy: -493.415072
+Extrapolated: -493.415072
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.28287 1.00000 -67.28287 1.00000
+ 1 -67.27817 1.00000 -67.27817 1.00000
+ 2 -67.27817 1.00000 -67.27817 1.00000
+ 3 -67.27734 1.00000 -67.27734 1.00000
+ 4 -67.27734 1.00000 -67.27734 1.00000
+ 5 -67.27703 1.00000 -67.27703 1.00000
+ 6 -67.27703 1.00000 -67.27703 1.00000
+ 7 -67.27703 1.00000 -67.27703 1.00000
+ 8 -67.27703 1.00000 -67.27703 1.00000
+ 9 -67.27586 1.00000 -67.27586 1.00000
+ 10 -67.27586 1.00000 -67.27586 1.00000
+ 11 -67.27586 1.00000 -67.27586 1.00000
+ 12 -67.27586 1.00000 -67.27586 1.00000
+ 13 -67.27435 1.00000 -67.27435 1.00000
+ 14 -67.27435 1.00000 -67.27435 1.00000
+ 15 -67.27435 1.00000 -67.27435 1.00000
+ 16 -67.27435 1.00000 -67.27435 1.00000
+ 17 -67.27368 1.00000 -67.27368 1.00000
+ 18 -67.27367 1.00000 -67.27367 1.00000
+ 19 -67.27367 1.00000 -67.27367 1.00000
+ 20 -67.27367 1.00000 -67.27367 1.00000
+ 21 -67.27281 1.00000 -67.27281 1.00000
+ 22 -67.27281 1.00000 -67.27281 1.00000
+ 23 -67.27281 1.00000 -67.27281 1.00000
+ 24 -67.27281 1.00000 -67.27281 1.00000
+ 25 -67.27209 1.00000 -67.27209 1.00000
+ 26 -67.27209 1.00000 -67.27209 1.00000
+ 27 -67.27209 1.00000 -67.27209 1.00000
+ 28 -67.27209 1.00000 -67.27209 1.00000
+ 29 -67.27209 1.00000 -67.27209 1.00000
+ 30 -67.27209 1.00000 -67.27209 1.00000
+ 31 -67.27172 1.00000 -67.27172 1.00000
+ 32 -67.27172 1.00000 -67.27172 1.00000
+ 33 -67.27172 1.00000 -67.27172 1.00000
+ 34 -67.27172 1.00000 -67.27172 1.00000
+ 35 -67.27140 1.00000 -67.27140 1.00000
+ 36 -67.27140 1.00000 -67.27140 1.00000
+ 37 -67.27132 1.00000 -67.27132 1.00000
+ 38 -67.27132 1.00000 -67.27132 1.00000
+ 39 -67.27132 1.00000 -67.27132 1.00000
+ 40 -67.27132 1.00000 -67.27132 1.00000
+ 41 -67.27126 1.00000 -67.27126 1.00000
+ 42 -67.27126 1.00000 -67.27126 1.00000
+ 43 -67.27126 1.00000 -67.27126 1.00000
+ 44 -67.27126 1.00000 -67.27126 1.00000
+ 45 -67.27066 1.00000 -67.27066 1.00000
+ 46 -67.27066 1.00000 -67.27066 1.00000
+ 47 -67.27066 1.00000 -67.27066 1.00000
+ 48 -34.10750 1.00000 -34.10750 1.00000
+ 49 -34.10723 1.00000 -34.10723 1.00000
+ 50 -34.10717 1.00000 -34.10717 1.00000
+ 51 -34.10717 1.00000 -34.10717 1.00000
+ 52 -34.09393 1.00000 -34.09393 1.00000
+ 53 -34.09393 1.00000 -34.09393 1.00000
+ 54 -34.09392 1.00000 -34.09392 1.00000
+ 55 -34.08711 1.00000 -34.08711 1.00000
+ 56 -34.08711 1.00000 -34.08711 1.00000
+ 57 -34.08707 1.00000 -34.08707 1.00000
+ 58 -34.08707 1.00000 -34.08707 1.00000
+ 59 -34.08707 1.00000 -34.08707 1.00000
+ 60 -34.08707 1.00000 -34.08707 1.00000
+ 61 -34.08228 1.00000 -34.08228 1.00000
+ 62 -34.08228 1.00000 -34.08228 1.00000
+ 63 -34.08223 1.00000 -34.08223 1.00000
+ 64 -34.08223 1.00000 -34.08223 1.00000
+ 65 -34.08223 1.00000 -34.08223 1.00000
+ 66 -34.08223 1.00000 -34.08223 1.00000
+ 67 -34.08203 1.00000 -34.08203 1.00000
+ 68 -34.08203 1.00000 -34.08203 1.00000
+ 69 -34.07985 1.00000 -34.07985 1.00000
+ 70 -34.07985 1.00000 -34.07985 1.00000
+ 71 -34.07985 1.00000 -34.07985 1.00000
+ 72 -34.07985 1.00000 -34.07985 1.00000
+ 73 -34.07911 1.00000 -34.07911 1.00000
+ 74 -34.07911 1.00000 -34.07911 1.00000
+ 75 -34.07911 1.00000 -34.07911 1.00000
+ 76 -34.07911 1.00000 -34.07911 1.00000
+ 77 -34.07585 1.00000 -34.07585 1.00000
+ 78 -34.07585 1.00000 -34.07585 1.00000
+ 79 -34.07468 1.00000 -34.07468 1.00000
+ 80 -34.07468 1.00000 -34.07468 1.00000
+ 81 -34.07468 1.00000 -34.07468 1.00000
+ 82 -34.07468 1.00000 -34.07468 1.00000
+ 83 -34.06989 1.00000 -34.06989 1.00000
+ 84 -34.06989 1.00000 -34.06989 1.00000
+ 85 -34.06837 1.00000 -34.06837 1.00000
+ 86 -34.06837 1.00000 -34.06837 1.00000
+ 87 -34.06837 1.00000 -34.06837 1.00000
+ 88 -34.06837 1.00000 -34.06837 1.00000
+ 89 -34.06264 1.00000 -34.06264 1.00000
+ 90 -34.06264 1.00000 -34.06264 1.00000
+ 91 -34.06264 1.00000 -34.06264 1.00000
+ 92 -34.06264 1.00000 -34.06264 1.00000
+ 93 -34.06247 1.00000 -34.06247 1.00000
+ 94 -34.06247 1.00000 -34.06247 1.00000
+ 95 -34.06247 1.00000 -34.06247 1.00000
+ 96 -34.06247 1.00000 -34.06247 1.00000
+ 97 -34.06040 1.00000 -34.06040 1.00000
+ 98 -34.06040 1.00000 -34.06040 1.00000
+ 99 -34.05871 1.00000 -34.05871 1.00000
+ 100 -34.05871 1.00000 -34.05871 1.00000
+ 101 -34.05700 1.00000 -34.05700 1.00000
+ 102 -34.05700 1.00000 -34.05700 1.00000
+ 103 -34.05700 1.00000 -34.05700 1.00000
+ 104 -34.05700 1.00000 -34.05700 1.00000
+ 105 -34.05496 1.00000 -34.05496 1.00000
+ 106 -34.05496 1.00000 -34.05496 1.00000
+ 107 -34.05496 1.00000 -34.05496 1.00000
+ 108 -34.05496 1.00000 -34.05496 1.00000
+ 109 -34.04796 1.00000 -34.04796 1.00000
+ 110 -34.04796 1.00000 -34.04796 1.00000
+ 111 -34.04796 1.00000 -34.04796 1.00000
+ 112 -34.04796 1.00000 -34.04796 1.00000
+ 113 -34.04734 1.00000 -34.04734 1.00000
+ 114 -34.04734 1.00000 -34.04734 1.00000
+ 115 -34.04734 1.00000 -34.04734 1.00000
+ 116 -34.04734 1.00000 -34.04734 1.00000
+ 117 -34.04734 1.00000 -34.04734 1.00000
+ 118 -34.04734 1.00000 -34.04734 1.00000
+ 119 -34.04574 1.00000 -34.04574 1.00000
+ 120 -34.04568 1.00000 -34.04568 1.00000
+ 121 -34.04568 1.00000 -34.04568 1.00000
+ 122 -34.04547 1.00000 -34.04547 1.00000
+ 123 -34.04547 1.00000 -34.04547 1.00000
+ 124 -34.04543 1.00000 -34.04543 1.00000
+ 125 -34.03867 1.00000 -34.03867 1.00000
+ 126 -34.03867 1.00000 -34.03867 1.00000
+ 127 -34.03867 1.00000 -34.03867 1.00000
+ 128 -34.03867 1.00000 -34.03867 1.00000
+ 129 -34.03703 1.00000 -34.03703 1.00000
+ 130 -34.03703 1.00000 -34.03703 1.00000
+ 131 -34.03677 1.00000 -34.03677 1.00000
+ 132 -34.03677 1.00000 -34.03677 1.00000
+ 133 -34.03553 1.00000 -34.03553 1.00000
+ 134 -34.03553 1.00000 -34.03553 1.00000
+ 135 -34.03553 1.00000 -34.03553 1.00000
+ 136 -34.03553 1.00000 -34.03553 1.00000
+ 137 -34.03544 1.00000 -34.03544 1.00000
+ 138 -34.03544 1.00000 -34.03544 1.00000
+ 139 -34.03544 1.00000 -34.03544 1.00000
+ 140 -34.03544 1.00000 -34.03544 1.00000
+ 141 -34.03492 1.00000 -34.03492 1.00000
+ 142 -34.03492 1.00000 -34.03492 1.00000
+ 143 -34.03492 1.00000 -34.03492 1.00000
+ 144 -34.03492 1.00000 -34.03492 1.00000
+ 145 -34.03488 1.00000 -34.03488 1.00000
+ 146 -34.03488 1.00000 -34.03488 1.00000
+ 147 -34.03475 1.00000 -34.03475 1.00000
+ 148 -34.03474 1.00000 -34.03474 1.00000
+ 149 -34.03215 1.00000 -34.03215 1.00000
+ 150 -34.03215 1.00000 -34.03215 1.00000
+ 151 -34.03215 1.00000 -34.03215 1.00000
+ 152 -34.03215 1.00000 -34.03215 1.00000
+ 153 -34.03010 1.00000 -34.03010 1.00000
+ 154 -34.03010 1.00000 -34.03010 1.00000
+ 155 -34.03001 1.00000 -34.03001 1.00000
+ 156 -34.03001 1.00000 -34.03001 1.00000
+ 157 -34.03001 1.00000 -34.03001 1.00000
+ 158 -34.03001 1.00000 -34.03001 1.00000
+ 159 -34.02936 1.00000 -34.02936 1.00000
+ 160 -34.02936 1.00000 -34.02936 1.00000
+ 161 -34.02936 1.00000 -34.02936 1.00000
+ 162 -34.02936 1.00000 -34.02936 1.00000
+ 163 -34.02875 1.00000 -34.02875 1.00000
+ 164 -34.02875 1.00000 -34.02875 1.00000
+ 165 -34.02875 1.00000 -34.02875 1.00000
+ 166 -34.02875 1.00000 -34.02875 1.00000
+ 167 -34.02784 1.00000 -34.02784 1.00000
+ 168 -34.02784 1.00000 -34.02784 1.00000
+ 169 -34.02784 1.00000 -34.02784 1.00000
+ 170 -34.02784 1.00000 -34.02784 1.00000
+ 171 -34.02543 1.00000 -34.02543 1.00000
+ 172 -34.02543 1.00000 -34.02543 1.00000
+ 173 -34.02540 1.00000 -34.02540 1.00000
+ 174 -34.02512 1.00000 -34.02512 1.00000
+ 175 -34.02510 1.00000 -34.02510 1.00000
+ 176 -34.02510 1.00000 -34.02510 1.00000
+ 177 -34.02506 1.00000 -34.02506 1.00000
+ 178 -34.02506 1.00000 -34.02506 1.00000
+ 179 -34.02162 1.00000 -34.02162 1.00000
+ 180 -34.02162 1.00000 -34.02162 1.00000
+ 181 -34.02162 1.00000 -34.02162 1.00000
+ 182 -34.02162 1.00000 -34.02162 1.00000
+ 183 -34.01994 1.00000 -34.01994 1.00000
+ 184 -34.01994 1.00000 -34.01994 1.00000
+ 185 -34.01988 1.00000 -34.01988 1.00000
+ 186 -34.01988 1.00000 -34.01988 1.00000
+ 187 -34.01772 1.00000 -34.01772 1.00000
+ 188 -34.01772 1.00000 -34.01772 1.00000
+ 189 -34.01605 1.00000 -34.01605 1.00000
+ 190 -34.01570 1.00000 -34.01570 1.00000
+ 191 -34.01565 1.00000 -34.01565 1.00000
+ 192 -12.49609 1.00000 -12.49609 1.00000
+ 193 -11.89794 1.00000 -11.89794 1.00000
+ 194 -11.89794 1.00000 -11.89794 1.00000
+ 195 -11.80607 1.00000 -11.80607 1.00000
+ 196 -11.80607 1.00000 -11.80607 1.00000
+ 197 -11.75549 1.00000 -11.75549 1.00000
+ 198 -11.75549 1.00000 -11.75549 1.00000
+ 199 -11.75549 1.00000 -11.75549 1.00000
+ 200 -11.75549 1.00000 -11.75549 1.00000
+ 201 -11.61381 1.00000 -11.61381 1.00000
+ 202 -11.61381 1.00000 -11.61381 1.00000
+ 203 -11.61381 1.00000 -11.61381 1.00000
+ 204 -11.61381 1.00000 -11.61381 1.00000
+ 205 -11.41376 1.00000 -11.41376 1.00000
+ 206 -11.41376 1.00000 -11.41376 1.00000
+ 207 -11.41376 1.00000 -11.41376 1.00000
+ 208 -11.41376 1.00000 -11.41376 1.00000
+ 209 -11.20516 1.00000 -11.20516 1.00000
+ 210 -11.20516 1.00000 -11.20516 1.00000
+ 211 -11.20516 1.00000 -11.20516 1.00000
+ 212 -11.20516 1.00000 -11.20516 1.00000
+ 213 -11.19540 1.00000 -11.19540 1.00000
+ 214 -11.19540 1.00000 -11.19540 1.00000
+ 215 -11.19532 1.00000 -11.19532 1.00000
+ 216 -11.19517 1.00000 -11.19517 1.00000
+ 217 -11.09543 1.00000 -11.09543 1.00000
+ 218 -11.09543 1.00000 -11.09543 1.00000
+ 219 -11.09543 1.00000 -11.09543 1.00000
+ 220 -11.09543 1.00000 -11.09543 1.00000
+ 221 -11.09538 1.00000 -11.09538 1.00000
+ 222 -11.09538 1.00000 -11.09538 1.00000
+ 223 -11.04676 1.00000 -11.04676 1.00000
+ 224 -11.04676 1.00000 -11.04676 1.00000
+ 225 -11.04676 1.00000 -11.04676 1.00000
+ 226 -11.04676 1.00000 -11.04676 1.00000
+ 227 -10.98791 1.00000 -10.98791 1.00000
+ 228 -10.98791 1.00000 -10.98791 1.00000
+ 229 -10.98756 1.00000 -10.98756 1.00000
+ 230 -10.98756 1.00000 -10.98756 1.00000
+ 231 -10.98756 1.00000 -10.98756 1.00000
+ 232 -10.98756 1.00000 -10.98756 1.00000
+ 233 -10.98735 1.00000 -10.98735 1.00000
+ 234 -10.98735 1.00000 -10.98735 1.00000
+ 235 -10.98727 1.00000 -10.98727 1.00000
+ 236 -10.98727 1.00000 -10.98727 1.00000
+ 237 -10.97672 1.00000 -10.97672 1.00000
+ 238 -10.97672 1.00000 -10.97672 1.00000
+ 239 -10.97670 1.00000 -10.97670 1.00000
+ 240 0.36204 1.00000 0.36204 1.00000
+ 241 0.36300 1.00000 0.36300 1.00000
+ 242 0.36301 1.00000 0.36301 1.00000
+ 243 0.36361 1.00000 0.36361 1.00000
+ 244 0.90389 1.00000 0.90389 1.00000
+ 245 0.90404 1.00000 0.90404 1.00000
+ 246 0.90404 1.00000 0.90404 1.00000
+ 247 1.19604 1.00000 1.19604 1.00000
+ 248 1.19604 1.00000 1.19604 1.00000
+ 249 1.19605 1.00000 1.19605 1.00000
+ 250 1.19605 1.00000 1.19605 1.00000
+ 251 1.19661 1.00000 1.19661 1.00000
+ 252 1.19661 1.00000 1.19661 1.00000
+ 253 1.42128 1.00000 1.42128 1.00000
+ 254 1.42128 1.00000 1.42128 1.00000
+ 255 1.42128 1.00000 1.42128 1.00000
+ 256 1.42128 1.00000 1.42128 1.00000
+ 257 1.44479 1.00000 1.44479 1.00000
+ 258 1.44479 1.00000 1.44479 1.00000
+ 259 1.44605 1.00000 1.44605 1.00000
+ 260 1.44605 1.00000 1.44605 1.00000
+ 261 1.49735 1.00000 1.49735 1.00000
+ 262 1.49735 1.00000 1.49735 1.00000
+ 263 1.49735 1.00000 1.49735 1.00000
+ 264 1.49735 1.00000 1.49735 1.00000
+ 265 1.54658 1.00000 1.54658 1.00000
+ 266 1.54658 1.00000 1.54658 1.00000
+ 267 1.54658 1.00000 1.54658 1.00000
+ 268 1.54658 1.00000 1.54658 1.00000
+ 269 1.67061 1.00000 1.67061 1.00000
+ 270 1.67061 1.00000 1.67061 1.00000
+ 271 1.67061 1.00000 1.67061 1.00000
+ 272 1.67061 1.00000 1.67061 1.00000
+ 273 1.76875 1.00000 1.76875 1.00000
+ 274 1.76876 1.00000 1.76876 1.00000
+ 275 1.95593 1.00000 1.95593 1.00000
+ 276 1.95593 1.00000 1.95593 1.00000
+ 277 1.95593 1.00000 1.95593 1.00000
+ 278 1.95593 1.00000 1.95593 1.00000
+ 279 1.96406 1.00000 1.96406 1.00000
+ 280 1.96406 1.00000 1.96406 1.00000
+ 281 2.24995 1.00000 2.24995 1.00000
+ 282 2.24995 1.00000 2.24995 1.00000
+ 283 2.24995 1.00000 2.24995 1.00000
+ 284 2.24995 1.00000 2.24995 1.00000
+ 285 2.33280 1.00000 2.33280 1.00000
+ 286 2.33280 1.00000 2.33280 1.00000
+ 287 2.33281 1.00000 2.33281 1.00000
+ 288 2.33281 1.00000 2.33281 1.00000
+ 289 2.38786 1.00000 2.38786 1.00000
+ 290 2.38786 1.00000 2.38786 1.00000
+ 291 2.42221 1.00000 2.42221 1.00000
+ 292 2.42221 1.00000 2.42221 1.00000
+ 293 2.59454 1.00000 2.59454 1.00000
+ 294 2.59454 1.00000 2.59454 1.00000
+ 295 2.59465 1.00000 2.59465 1.00000
+ 296 2.59465 1.00000 2.59465 1.00000
+ 297 2.77099 1.00000 2.77099 1.00000
+ 298 2.77099 1.00000 2.77099 1.00000
+ 299 2.77100 1.00000 2.77100 1.00000
+ 300 2.77100 1.00000 2.77100 1.00000
+ 301 3.14028 1.00000 3.14028 1.00000
+ 302 3.14028 1.00000 3.14028 1.00000
+ 303 3.14029 1.00000 3.14029 1.00000
+ 304 3.14029 1.00000 3.14029 1.00000
+ 305 3.14056 1.00000 3.14056 1.00000
+ 306 3.14056 1.00000 3.14056 1.00000
+ 307 3.22398 1.00000 3.22398 1.00000
+ 308 3.22399 1.00000 3.22399 1.00000
+ 309 3.22399 1.00000 3.22399 1.00000
+ 310 3.22399 1.00000 3.22399 1.00000
+ 311 3.72255 1.00000 3.72255 1.00000
+ 312 3.72338 1.00000 3.72338 1.00000
+ 313 3.72338 1.00000 3.72338 1.00000
+ 314 3.72398 1.00000 3.72398 1.00000
+ 315 3.72398 1.00000 3.72398 1.00000
+ 316 3.72494 1.00000 3.72494 1.00000
+ 317 3.75884 1.00000 3.75884 1.00000
+ 318 3.75884 1.00000 3.75884 1.00000
+ 319 3.75885 1.00000 3.75885 1.00000
+ 320 3.75885 1.00000 3.75885 1.00000
+ 321 3.82889 1.00000 3.82889 1.00000
+ 322 3.82890 1.00000 3.82890 1.00000
+ 323 3.82976 1.00000 3.82976 1.00000
+ 324 3.82976 1.00000 3.82976 1.00000
+ 325 3.88843 1.00000 3.88843 1.00000
+ 326 3.88843 1.00000 3.88843 1.00000
+ 327 3.88844 1.00000 3.88844 1.00000
+ 328 3.88844 1.00000 3.88844 1.00000
+ 329 3.95583 1.00000 3.95583 1.00000
+ 330 3.95583 1.00000 3.95583 1.00000
+ 331 3.95584 1.00000 3.95584 1.00000
+ 332 3.95584 1.00000 3.95584 1.00000
+ 333 4.04491 1.00000 4.04491 1.00000
+ 334 4.04491 1.00000 4.04491 1.00000
+ 335 4.06004 1.00000 4.06004 1.00000
+ 336 4.06004 1.00000 4.06004 1.00000
+ 337 4.06151 1.00000 4.06151 1.00000
+ 338 4.06151 1.00000 4.06151 1.00000
+ 339 4.06152 1.00000 4.06152 1.00000
+ 340 4.06152 1.00000 4.06152 1.00000
+ 341 4.06555 1.00000 4.06555 1.00000
+ 342 4.06555 1.00000 4.06555 1.00000
+ 343 4.06555 1.00000 4.06555 1.00000
+ 344 4.06555 1.00000 4.06555 1.00000
+ 345 4.18595 1.00000 4.18595 1.00000
+ 346 4.18595 1.00000 4.18595 1.00000
+ 347 4.22396 1.00000 4.22396 1.00000
+ 348 4.22396 1.00000 4.22396 1.00000
+ 349 4.22397 1.00000 4.22397 1.00000
+ 350 4.22397 1.00000 4.22397 1.00000
+ 351 4.23426 1.00000 4.23426 1.00000
+ 352 4.23426 1.00000 4.23426 1.00000
+ 353 4.23427 1.00000 4.23427 1.00000
+ 354 4.23427 1.00000 4.23427 1.00000
+ 355 4.25416 1.00000 4.25416 1.00000
+ 356 4.25416 1.00000 4.25416 1.00000
+ 357 4.25416 1.00000 4.25416 1.00000
+ 358 4.25416 1.00000 4.25416 1.00000
+ 359 4.38358 1.00000 4.38358 1.00000
+ 360 4.38358 1.00000 4.38358 1.00000
+ 361 4.38358 1.00000 4.38358 1.00000
+ 362 4.38358 1.00000 4.38358 1.00000
+ 363 4.39901 1.00000 4.39901 1.00000
+ 364 4.39915 1.00000 4.39915 1.00000
+ 365 4.39982 1.00000 4.39982 1.00000
+ 366 4.39983 1.00000 4.39983 1.00000
+ 367 4.40017 1.00000 4.40017 1.00000
+ 368 4.40102 1.00000 4.40102 1.00000
+ 369 4.40166 1.00000 4.40166 1.00000
+ 370 4.40167 1.00000 4.40167 1.00000
+ 371 4.63267 1.00000 4.63267 1.00000
+ 372 4.63267 1.00000 4.63267 1.00000
+ 373 4.63267 1.00000 4.63267 1.00000
+ 374 4.63267 1.00000 4.63267 1.00000
+ 375 4.74350 1.00000 4.74350 1.00000
+ 376 4.74350 1.00000 4.74350 1.00000
+ 377 4.74557 1.00000 4.74557 1.00000
+ 378 4.74557 1.00000 4.74557 1.00000
+ 379 4.80881 1.00000 4.80881 1.00000
+ 380 4.80881 1.00000 4.80881 1.00000
+ 381 5.08760 1.00000 5.08760 1.00000
+ 382 5.08853 1.00000 5.08853 1.00000
+ 383 5.09026 1.00000 5.09026 1.00000
+ 384 9.80895 0.00000 9.80895 0.00000
+ 385 12.23586 0.00000 12.23586 0.00000
+ 386 12.23586 0.00000 12.23586 0.00000
+ 387 12.86134 0.00000 12.86134 0.00000
+ 388 12.86134 0.00000 12.86134 0.00000
+ 389 12.99501 0.00000 12.99501 0.00000
+ 390 12.99501 0.00000 12.99501 0.00000
+ 391 12.99705 0.00000 12.99705 0.00000
+ 392 12.99972 0.00000 12.99972 0.00000
+ 393 12.99980 0.00000 12.99980 0.00000
+ 394 12.99980 0.00000 12.99980 0.00000
+ 395 12.99980 0.00000 12.99980 0.00000
+ 396 12.99980 0.00000 12.99980 0.00000
+ 397 13.47923 0.00000 13.47923 0.00000
+ 398 13.47923 0.00000 13.47923 0.00000
+ 399 13.47924 0.00000 13.47924 0.00000
+ 400 13.47924 0.00000 13.47924 0.00000
+ 401 14.21632 0.00000 14.21632 0.00000
+ 402 14.21641 0.00000 14.21641 0.00000
+ 403 14.21652 0.00000 14.21652 0.00000
+ 404 14.28206 0.00000 14.28206 0.00000
+ 405 14.28206 0.00000 14.28206 0.00000
+ 406 14.28206 0.00000 14.28206 0.00000
+ 407 14.28206 0.00000 14.28206 0.00000
+ 408 14.85456 0.00000 14.85456 0.00000
+ 409 14.85456 0.00000 14.85456 0.00000
+ 410 14.85458 0.00000 14.85458 0.00000
+ 411 14.85458 0.00000 14.85458 0.00000
+ 412 14.85664 0.00000 14.85664 0.00000
+ 413 14.85664 0.00000 14.85664 0.00000
+ 414 15.18901 0.00000 15.18901 0.00000
+ 415 15.18901 0.00000 15.18901 0.00000
+ 416 15.18904 0.00000 15.18904 0.00000
+ 417 15.23669 0.00000 15.23669 0.00000
+ 418 15.23669 0.00000 15.23669 0.00000
+ 419 15.23670 0.00000 15.23670 0.00000
+ 420 15.23670 0.00000 15.23670 0.00000
+ 421 15.44232 0.00000 15.44232 0.00000
+ 422 15.44232 0.00000 15.44232 0.00000
+ 423 15.59741 0.00000 15.59741 0.00000
+ 424 15.59741 0.00000 15.59741 0.00000
+ 425 15.59744 0.00000 15.59744 0.00000
+ 426 15.59744 0.00000 15.59744 0.00000
+ 427 15.68810 0.00000 15.68810 0.00000
+ 428 15.68810 0.00000 15.68810 0.00000
+ 429 15.68811 0.00000 15.68811 0.00000
+ 430 15.68811 0.00000 15.68811 0.00000
+ 431 15.75601 0.00000 15.75601 0.00000
+ 432 15.75601 0.00000 15.75601 0.00000
+ 433 15.75859 0.00000 15.75859 0.00000
+ 434 15.75859 0.00000 15.75859 0.00000
+ 435 16.76640 0.00000 16.76640 0.00000
+ 436 16.76640 0.00000 16.76640 0.00000
+ 437 16.76640 0.00000 16.76640 0.00000
+ 438 16.76640 0.00000 16.76640 0.00000
+ 439 16.81430 0.00000 16.81430 0.00000
+ 440 16.81430 0.00000 16.81430 0.00000
+ 441 16.81448 0.00000 16.81448 0.00000
+ 442 16.81448 0.00000 16.81448 0.00000
+ 443 16.81451 0.00000 16.81451 0.00000
+ 444 16.81451 0.00000 16.81451 0.00000
+ 445 17.20515 0.00000 17.20515 0.00000
+ 446 17.20515 0.00000 17.20515 0.00000
+ 447 17.20706 0.00000 17.20706 0.00000
+ 448 17.20706 0.00000 17.20706 0.00000
+ 449 17.31691 0.00000 17.31691 0.00000
+ 450 17.31691 0.00000 17.31691 0.00000
+ 451 17.31692 0.00000 17.31692 0.00000
+ 452 17.31692 0.00000 17.31692 0.00000
+ 453 17.44994 0.00000 17.44994 0.00000
+ 454 17.44994 0.00000 17.44994 0.00000
+ 455 17.79768 0.00000 17.79768 0.00000
+ 456 17.79768 0.00000 17.79768 0.00000
+ 457 17.89219 0.00000 17.89219 0.00000
+ 458 17.89471 0.00000 17.89471 0.00000
+ 459 17.89471 0.00000 17.89471 0.00000
+ 460 17.89594 0.00000 17.89594 0.00000
+ 461 17.93105 0.00000 17.93105 0.00000
+ 462 17.93105 0.00000 17.93105 0.00000
+ 463 17.93106 0.00000 17.93106 0.00000
+ 464 17.93106 0.00000 17.93106 0.00000
+
+Fermi level: 7.50367
+
+Gap: 4.719 eV
+Transition (v -> c):
+ (s=0, k=0, n=383, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=384, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00000 0.00000 -0.00000
+ 1 Mg -0.00000 -0.00000 0.00000
+ 2 Mg 0.00000 0.00000 -0.00000
+ 3 Mg -0.00000 -0.00000 0.00000
+ 4 Mg 0.00000 0.00000 -0.00000
+ 5 Mg 0.00000 0.00000 -0.00000
+ 6 Mg -0.00000 -0.00000 0.00000
+ 7 Mg 0.00000 0.00000 -0.00000
+ 8 Mg 0.00000 -0.00000 0.00000
+ 9 Mg 0.00000 0.00000 -0.00000
+ 10 Mg 0.00000 -0.00000 0.00000
+ 11 Mg -0.00000 -0.00000 0.00000
+ 12 Mg 0.00000 0.00000 -0.00000
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.00000 -0.00000 0.00000
+ 15 Mg -0.00000 -0.00000 0.00000
+ 16 Mg 0.00000 0.00000 -0.00000
+ 17 Mg 0.00000 0.00000 -0.00000
+ 18 Mg -0.00000 -0.00000 0.00000
+ 19 Mg -0.00000 -0.00000 0.00000
+ 20 Mg 0.00000 -0.00000 0.00000
+ 21 Mg -0.00000 -0.00000 0.00000
+ 22 Mg 0.00000 0.00000 -0.00000
+ 23 Mg 0.00000 0.00000 -0.00000
+ 24 Mg -0.00000 0.00000 0.00000
+ 25 Mg -0.00000 -0.00000 0.00000
+ 26 Mg -0.00000 -0.00000 0.00000
+ 27 Mg 0.00000 0.00000 -0.00000
+ 28 Mg -0.00000 0.00000 -0.00000
+ 29 Mg -0.00000 -0.00000 0.00000
+ 30 Mg 0.00000 0.00000 -0.00000
+ 31 Mg 0.00000 0.00000 0.00000
+ 32 Mg -0.00000 -0.00000 0.00000
+ 33 Mg 0.00000 0.00000 -0.00000
+ 34 Mg -0.00000 0.00000 -0.00000
+ 35 Mg -0.00000 -0.00000 0.00000
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.00000 0.00000 0.00000
+ 38 Mg -0.00000 0.00000 -0.00000
+ 39 Mg -0.00000 -0.00000 0.00000
+ 40 Mg 0.00000 0.00000 -0.00000
+ 41 Mg -0.00000 0.00000 0.00000
+ 42 Mg -0.00000 -0.00000 0.00000
+ 43 Mg -0.00000 -0.00000 0.00000
+ 44 Mg 0.00000 0.00000 -0.00000
+ 45 Mg 0.00000 0.00000 0.00000
+ 46 Mg -0.00000 -0.00000 0.00000
+ 47 Mg -0.00000 -0.00000 0.00000
+ 48 O 0.00000 0.00000 -0.00000
+ 49 O -0.00000 -0.00000 0.00000
+ 50 O 0.00000 0.00000 -0.00000
+ 51 O -0.00000 -0.00000 0.00000
+ 52 O 0.00000 0.00000 -0.00000
+ 53 O -0.00000 -0.00000 -0.00000
+ 54 O -0.00000 -0.00000 0.00000
+ 55 O 0.00000 0.00000 -0.00000
+ 56 O 0.00000 0.00000 0.00000
+ 57 O 0.00000 0.00000 -0.00000
+ 58 O -0.00000 -0.00000 -0.00000
+ 59 O -0.00000 -0.00000 0.00000
+ 60 O 0.00000 0.00000 -0.00000
+ 61 O 0.00000 0.00000 0.00000
+ 62 O -0.00000 0.00000 -0.00000
+ 63 O -0.00000 -0.00000 0.00000
+ 64 O 0.00000 0.00000 -0.00000
+ 65 O 0.00000 0.00000 -0.00000
+ 66 O 0.00000 -0.00000 0.00000
+ 67 O -0.00000 -0.00000 0.00000
+ 68 O -0.00000 0.00000 -0.00000
+ 69 O -0.00000 -0.00000 0.00000
+ 70 O 0.00000 0.00000 -0.00000
+ 71 O 0.00000 0.00000 -0.00000
+ 72 O 0.00000 -0.00000 0.00000
+ 73 O -0.00000 -0.00000 0.00000
+ 74 O -0.00000 -0.00000 0.00000
+ 75 O 0.00000 0.00000 -0.00000
+ 76 O -0.00000 0.00000 -0.00000
+ 77 O -0.00000 -0.00000 0.00000
+ 78 O 0.00000 0.00000 -0.00000
+ 79 O 0.00000 -0.00000 0.00000
+ 80 O -0.00000 -0.00000 0.00000
+ 81 O 0.00000 0.00000 -0.00000
+ 82 O -0.00000 0.00000 -0.00000
+ 83 O -0.00000 -0.00000 0.00000
+ 84 O 0.00000 0.00000 -0.00000
+ 85 O 0.00000 -0.00000 0.00000
+ 86 O -0.00000 -0.00000 -0.00000
+ 87 O -0.00000 -0.00000 0.00000
+ 88 O 0.00000 0.00000 -0.00000
+ 89 O 0.00000 0.00000 0.00000
+ 90 O -0.00000 -0.00000 -0.00000
+ 91 O -0.00000 -0.00000 0.00000
+ 92 O 0.00000 0.00000 -0.00000
+ 93 O 0.00000 0.00000 0.00000
+ 94 O -0.00000 -0.00000 0.00000
+ 95 O -0.00000 -0.00000 0.00000
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-----------------------------------------------------------
+Forces: 4.919 4.919 4.1% |-|
+Hamiltonian: 1.230 0.002 0.0% |
+ Atomic: 0.423 0.006 0.0% |
+ XC Correction: 0.417 0.417 0.3% |
+ Calculate atomic Hamiltonians: 0.650 0.650 0.5% |
+ Communicate: 0.000 0.000 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.001 0.001 0.0% |
+ XC 3D grid: 0.154 0.154 0.1% |
+LCAO initialization: 20.012 0.049 0.0% |
+ LCAO eigensolver: 2.238 0.001 0.0% |
+ Calculate projections: 0.015 0.015 0.0% |
+ DenseAtomicCorrection: 0.011 0.011 0.0% |
+ Distribute overlap matrix: 0.380 0.380 0.3% |
+ Orbital Layouts: 0.148 0.148 0.1% |
+ Potential matrix: 1.683 1.683 1.4% ||
+ LCAO to grid: 17.074 17.074 14.2% |-----|
+ Set positions (LCAO WFS): 0.651 0.100 0.1% |
+ Basic WFS set positions: 0.006 0.006 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.270 0.270 0.2% |
+ ST tci: 0.110 0.110 0.1% |
+ mktci: 0.165 0.165 0.1% |
+PWDescriptor: 0.396 0.396 0.3% |
+SCF-cycle: 90.451 0.033 0.0% |
+ Davidson: 63.181 15.570 12.9% |----|
+ Apply H: 3.644 3.452 2.9% ||
+ HMM T: 0.192 0.192 0.2% |
+ Subspace diag: 9.858 0.006 0.0% |
+ calc_h_matrix: 5.140 1.543 1.3% ||
+ Apply H: 3.597 3.396 2.8% ||
+ HMM T: 0.201 0.201 0.2% |
+ diagonalize: 2.577 2.577 2.1% ||
+ rotate_psi: 2.134 2.134 1.8% ||
+ calc. matrices: 16.408 9.178 7.6% |--|
+ Apply H: 7.230 6.790 5.6% |-|
+ HMM T: 0.440 0.440 0.4% |
+ diagonalize: 13.151 13.151 10.9% |---|
+ rotate_psi: 4.551 4.551 3.8% |-|
+ Density: 10.456 0.000 0.0% |
+ Atomic density matrices: 0.132 0.132 0.1% |
+ Mix: 8.364 8.364 6.9% |--|
+ Multipole moments: 0.005 0.005 0.0% |
+ Pseudo density: 1.956 1.762 1.5% ||
+ Symmetrize density: 0.193 0.193 0.2% |
+ Hamiltonian: 16.365 0.033 0.0% |
+ Atomic: 5.869 0.165 0.1% |
+ XC Correction: 5.704 5.704 4.7% |-|
+ Calculate atomic Hamiltonians: 8.355 8.355 6.9% |--|
+ Communicate: 0.002 0.002 0.0% |
+ Poisson: 0.013 0.013 0.0% |
+ XC 3D grid: 2.093 2.093 1.7% ||
+ Orthonormalize: 0.416 0.001 0.0% |
+ calc_s_matrix: 0.060 0.060 0.0% |
+ inverse-cholesky: 0.015 0.015 0.0% |
+ projections: 0.250 0.250 0.2% |
+ rotate_psi_s: 0.090 0.090 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 3.530 3.530 2.9% ||
+-----------------------------------------------------------
+Total: 120.539 100.0%
+
+Memory usage: 565.70 MiB
+Date: Mon May 25 15:39:46 2026
diff --git a/tests/data/gpaw_mgo_test/bulk/relax.py b/tests/data/gpaw_mgo_test/bulk/relax.py
new file mode 100644
index 000000000..5833a6c6e
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/bulk/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=400),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=0,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/bulk/relax.traj b/tests/data/gpaw_mgo_test/bulk/relax.traj
new file mode 100644
index 000000000..1382aab39
Binary files /dev/null and b/tests/data/gpaw_mgo_test/bulk/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/bulk/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/bulk/relaxed.gpw.gz
new file mode 100644
index 000000000..80c5d634c
Binary files /dev/null and b/tests/data/gpaw_mgo_test/bulk/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/bulk/structure.cif b/tests/data/gpaw_mgo_test/bulk/structure.cif
new file mode 100644
index 000000000..e50e8743d
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/bulk/structure.cif
@@ -0,0 +1,122 @@
+# generated using pymatgen
+data_MgO
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.27315998
+_cell_length_b 10.27315998
+_cell_length_c 10.27315998
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural MgO
+_chemical_formula_sum 'Mg48 O48'
+_cell_volume 885.25120061
+_cell_formula_units_Z 48
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1
+ Mg Mg31 1 0.00000000 0.00000000 0.00000000 1
+ Mg Mg32 1 0.91666667 0.75000000 0.58333333 1
+ Mg Mg33 1 0.58333333 0.75000000 0.41666667 1
+ Mg Mg34 1 0.25000000 0.75000000 0.25000000 1
+ Mg Mg35 1 0.66666667 0.50000000 0.33333333 1
+ Mg Mg36 1 0.33333333 0.50000000 0.16666667 1
+ Mg Mg37 1 0.00000000 0.50000000 0.00000000 1
+ Mg Mg38 1 0.75000000 0.25000000 0.25000000 1
+ Mg Mg39 1 0.41666667 0.25000000 0.08333333 1
+ Mg Mg40 1 0.83333333 0.00000000 0.16666667 1
+ Mg Mg41 1 0.50000000 0.00000000 0.00000000 1
+ Mg Mg42 1 0.75000000 0.75000000 0.25000000 1
+ Mg Mg43 1 0.41666667 0.75000000 0.08333333 1
+ Mg Mg44 1 0.83333333 0.50000000 0.16666667 1
+ Mg Mg45 1 0.50000000 0.50000000 0.00000000 1
+ Mg Mg46 1 0.91666667 0.25000000 0.08333333 1
+ Mg Mg47 1 0.91666667 0.75000000 0.08333333 1
+ O O48 1 0.70833333 0.12500000 0.54166667 1
+ O O49 1 0.79166667 0.87500000 0.45833333 1
+ O O50 1 0.70833333 0.62500000 0.54166667 1
+ O O51 1 0.79166667 0.37500000 0.45833333 1
+ O O52 1 0.20833333 0.12500000 0.54166667 1
+ O O53 1 0.87500000 0.12500000 0.37500000 1
+ O O54 1 0.29166667 0.87500000 0.45833333 1
+ O O55 1 0.95833333 0.87500000 0.29166667 1
+ O O56 1 0.62500000 0.87500000 0.12500000 1
+ O O57 1 0.20833333 0.62500000 0.54166667 1
+ O O58 1 0.87500000 0.62500000 0.37500000 1
+ O O59 1 0.29166667 0.37500000 0.45833333 1
+ O O60 1 0.95833333 0.37500000 0.29166667 1
+ O O61 1 0.62500000 0.37500000 0.12500000 1
+ O O62 1 0.37500000 0.12500000 0.37500000 1
+ O O63 1 0.04166667 0.12500000 0.20833333 1
+ O O64 1 0.70833333 0.12500000 0.04166667 1
+ O O65 1 0.45833333 0.87500000 0.29166667 1
+ O O66 1 0.12500000 0.87500000 0.12500000 1
+ O O67 1 0.79166667 0.87500000 0.95833333 1
+ O O68 1 0.37500000 0.62500000 0.37500000 1
+ O O69 1 0.04166667 0.62500000 0.20833333 1
+ O O70 1 0.70833333 0.62500000 0.04166667 1
+ O O71 1 0.45833333 0.37500000 0.29166667 1
+ O O72 1 0.12500000 0.37500000 0.12500000 1
+ O O73 1 0.79166667 0.37500000 0.95833333 1
+ O O74 1 0.54166667 0.12500000 0.20833333 1
+ O O75 1 0.20833333 0.12500000 0.04166667 1
+ O O76 1 0.87500000 0.12500000 0.87500000 1
+ O O77 1 0.29166667 0.87500000 0.95833333 1
+ O O78 1 0.95833333 0.87500000 0.79166667 1
+ O O79 1 0.62500000 0.87500000 0.62500000 1
+ O O80 1 0.54166667 0.62500000 0.20833333 1
+ O O81 1 0.20833333 0.62500000 0.04166667 1
+ O O82 1 0.87500000 0.62500000 0.87500000 1
+ O O83 1 0.29166667 0.37500000 0.95833333 1
+ O O84 1 0.95833333 0.37500000 0.79166667 1
+ O O85 1 0.62500000 0.37500000 0.62500000 1
+ O O86 1 0.37500000 0.12500000 0.87500000 1
+ O O87 1 0.04166667 0.12500000 0.70833333 1
+ O O88 1 0.45833333 0.87500000 0.79166667 1
+ O O89 1 0.12500000 0.87500000 0.62500000 1
+ O O90 1 0.37500000 0.62500000 0.87500000 1
+ O O91 1 0.04166667 0.62500000 0.70833333 1
+ O O92 1 0.45833333 0.37500000 0.79166667 1
+ O O93 1 0.12500000 0.37500000 0.62500000 1
+ O O94 1 0.54166667 0.12500000 0.70833333 1
+ O O95 1 0.54166667 0.62500000 0.70833333 1
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1/gpaw_output.txt b/tests/data/gpaw_mgo_test/v_Mg_+1/gpaw_output.txt
new file mode 100644
index 000000000..4fef996b5
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_+1/gpaw_output.txt
@@ -0,0 +1,6955 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon May 25 23:14:48 2026
+Arch: x86_64
+Pid: 21736
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/v_Mg_+1
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 1
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 400.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -354094.220222 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 4
+
+ ( 1 0 0) ( 0 0 1) ( 0 0 -1) (-1 0 0)
+ ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
+ ( 0 0 1) ( 1 0 0) (-1 0 0) ( 0 0 -1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 400.000 eV
+ Number of coefficients: 16117 (reduced to 8059)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 48*48*48 grid
+ Fine grid: 96*96*96 grid
+ Total Charge: 1.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 96*96*96 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 1.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 205.04 MiB
+ Calculator: 51.42 MiB
+ Density: 7.84 MiB
+ Arrays: 3.69 MiB
+ Localized functions: 2.67 MiB
+ Mixer: 1.48 MiB
+ Hamiltonian: 2.81 MiB
+ Arrays: 2.74 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.06 MiB
+ Wavefunctions: 40.78 MiB
+ Arrays psit_nG: 14.12 MiB
+ Eigensolver: 23.22 MiB
+ Projections: 1.08 MiB
+ Projectors: 0.15 MiB
+ PW-descriptor: 2.20 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 95
+Number of atomic orbitals: 568
+Number of bands in calculation: 459
+Number of valence electrons: 757
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 459 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg Mg Mg
+ O O
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.280483 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.136580 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424387 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856097 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712193 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712193 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856097 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424387 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856097 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712193 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136580 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280483 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856097 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992677 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.424387 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856097 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136580 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.568290 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136580 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.000000 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280483 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712193 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.992677 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.424387 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.704870 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.136580 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.568290 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.848773 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.560967 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.704870 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280483 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280483 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424387 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136580 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856097 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.848773 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856097 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848773 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.280483 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712193 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992677 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000000 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.704870 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136580 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.712193 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.856097 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.848773 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.712193 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.856097 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.712193 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856097 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.712193 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.992677 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.568290 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000000 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.280483 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.712193 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.280483 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.424387 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.280483 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.712193 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424387 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.856097 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424387 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.136580 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.856097 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424387 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.856097 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.424387 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712193 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.280483 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000000 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.712193 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.856097 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:15:24 -530.992390 +0.0000
+iter: 2 23:15:32 -520.740518 -0.39 -1.04 -0.0000
+iter: 3 23:15:41 -489.915902 -0.43 -1.09 -0.0000
+iter: 4 23:15:49 -498.505964 -0.19 -1.33 -0.0000
+iter: 5 23:15:57 -503.804482 -0.76 -1.52 -0.0000
+iter: 6 23:16:05 -490.562206 -1.49 -1.45 -0.0000
+iter: 7 23:16:13 -489.032804 -1.72 -1.94 -0.0000
+iter: 8 23:16:22 -488.223693 -2.10 -2.43 -0.0000
+iter: 9 23:16:32 -488.264464 -3.14 -2.63 -0.0000
+iter: 10 23:16:40 -488.226589c -3.39 -2.62 -0.0000
+iter: 11 23:16:48 -488.225473c -4.60 -2.76 -0.0000
+iter: 12 23:16:56 -488.218084c -4.59 -2.88 -0.0000
+iter: 13 23:17:05 -488.217714c -4.94 -2.89 -0.0000
+iter: 14 23:17:14 -488.219198c -4.87 -2.96 -0.0000
+iter: 15 23:17:22 -488.219324c -5.39 -3.13 -0.0000
+iter: 16 23:17:30 -488.219799c -5.79 -3.16 -0.0000
+iter: 17 23:17:38 -488.221009c -5.98 -3.18 -0.0000
+iter: 18 23:17:46 -488.221500c -6.28 -3.26 -0.0000
+iter: 19 23:17:54 -488.221587c -6.17 -3.31 -0.0000
+iter: 20 23:18:02 -488.222000c -5.63 -3.41 -0.0000
+iter: 21 23:18:09 -488.222334c -5.35 -3.72 -0.0000
+iter: 22 23:18:18 -488.222327c -6.55 -4.28c -0.0000
+iter: 23 23:18:26 -488.222230c -6.79 -4.31c -0.0000
+iter: 24 23:18:33 -488.222207c -6.77 -4.51c -0.0000
+iter: 25 23:18:42 -488.222232c -7.84c -4.70c -0.0000
+
+Converged after 25 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +177.130966
+Potential: -18.281359
+External: +0.000000
+XC: -639.449400
+Entropy (-ST): -0.663630
+Local: -7.290625
+SIC: +0.000000
+--------------------------
+Free energy: -488.554047
+Extrapolated: -488.222232
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.54219 1.00000 -67.54219 1.00000
+ 1 -67.54204 1.00000 -67.54204 1.00000
+ 2 -67.52594 1.00000 -67.52594 1.00000
+ 3 -67.51152 1.00000 -67.51152 1.00000
+ 4 -67.51035 1.00000 -67.51035 1.00000
+ 5 -67.50936 1.00000 -67.50936 1.00000
+ 6 -67.50883 1.00000 -67.50883 1.00000
+ 7 -67.50858 1.00000 -67.50858 1.00000
+ 8 -67.50699 1.00000 -67.50699 1.00000
+ 9 -67.50641 1.00000 -67.50641 1.00000
+ 10 -67.50329 1.00000 -67.50329 1.00000
+ 11 -67.50214 1.00000 -67.50214 1.00000
+ 12 -67.50195 1.00000 -67.50195 1.00000
+ 13 -67.50150 1.00000 -67.50150 1.00000
+ 14 -67.50058 1.00000 -67.50058 1.00000
+ 15 -67.50047 1.00000 -67.50047 1.00000
+ 16 -67.49905 1.00000 -67.49905 1.00000
+ 17 -67.49888 1.00000 -67.49888 1.00000
+ 18 -67.49840 1.00000 -67.49840 1.00000
+ 19 -67.49796 1.00000 -67.49796 1.00000
+ 20 -67.49785 1.00000 -67.49785 1.00000
+ 21 -67.49761 1.00000 -67.49761 1.00000
+ 22 -67.49714 1.00000 -67.49714 1.00000
+ 23 -67.49711 1.00000 -67.49711 1.00000
+ 24 -67.49529 1.00000 -67.49529 1.00000
+ 25 -67.49499 1.00000 -67.49499 1.00000
+ 26 -67.49369 1.00000 -67.49369 1.00000
+ 27 -67.49363 1.00000 -67.49363 1.00000
+ 28 -67.47712 1.00000 -67.47712 1.00000
+ 29 -67.45140 1.00000 -67.45140 1.00000
+ 30 -67.45139 1.00000 -67.45139 1.00000
+ 31 -67.45139 1.00000 -67.45139 1.00000
+ 32 -67.45139 1.00000 -67.45139 1.00000
+ 33 -67.44763 1.00000 -67.44763 1.00000
+ 34 -67.44758 1.00000 -67.44758 1.00000
+ 35 -67.28507 1.00000 -67.28507 1.00000
+ 36 -67.28478 1.00000 -67.28478 1.00000
+ 37 -67.28332 1.00000 -67.28332 1.00000
+ 38 -67.28300 1.00000 -67.28300 1.00000
+ 39 -67.28136 1.00000 -67.28136 1.00000
+ 40 -67.28135 1.00000 -67.28135 1.00000
+ 41 -67.27983 1.00000 -67.27983 1.00000
+ 42 -67.27969 1.00000 -67.27969 1.00000
+ 43 -67.26963 1.00000 -67.26963 1.00000
+ 44 -67.26958 1.00000 -67.26958 1.00000
+ 45 -67.26828 1.00000 -67.26828 1.00000
+ 46 -67.26816 1.00000 -67.26816 1.00000
+ 47 -34.34081 1.00000 -34.34081 1.00000
+ 48 -34.33806 1.00000 -34.33806 1.00000
+ 49 -34.33602 1.00000 -34.33602 1.00000
+ 50 -34.33276 1.00000 -34.33276 1.00000
+ 51 -34.32581 1.00000 -34.32581 1.00000
+ 52 -34.32539 1.00000 -34.32539 1.00000
+ 53 -34.32432 1.00000 -34.32432 1.00000
+ 54 -34.32422 1.00000 -34.32422 1.00000
+ 55 -34.32309 1.00000 -34.32309 1.00000
+ 56 -34.31777 1.00000 -34.31777 1.00000
+ 57 -34.31311 1.00000 -34.31311 1.00000
+ 58 -34.31230 1.00000 -34.31230 1.00000
+ 59 -34.31080 1.00000 -34.31080 1.00000
+ 60 -34.31070 1.00000 -34.31070 1.00000
+ 61 -34.30702 1.00000 -34.30702 1.00000
+ 62 -34.30685 1.00000 -34.30685 1.00000
+ 63 -34.30576 1.00000 -34.30576 1.00000
+ 64 -34.30445 1.00000 -34.30445 1.00000
+ 65 -34.30315 1.00000 -34.30315 1.00000
+ 66 -34.30221 1.00000 -34.30221 1.00000
+ 67 -34.30124 1.00000 -34.30124 1.00000
+ 68 -34.30098 1.00000 -34.30098 1.00000
+ 69 -34.29874 1.00000 -34.29874 1.00000
+ 70 -34.29742 1.00000 -34.29742 1.00000
+ 71 -34.29684 1.00000 -34.29684 1.00000
+ 72 -34.29587 1.00000 -34.29587 1.00000
+ 73 -34.29541 1.00000 -34.29541 1.00000
+ 74 -34.29464 1.00000 -34.29464 1.00000
+ 75 -34.29266 1.00000 -34.29266 1.00000
+ 76 -34.29256 1.00000 -34.29256 1.00000
+ 77 -34.29166 1.00000 -34.29166 1.00000
+ 78 -34.29089 1.00000 -34.29089 1.00000
+ 79 -34.29070 1.00000 -34.29070 1.00000
+ 80 -34.28928 1.00000 -34.28928 1.00000
+ 81 -34.28848 1.00000 -34.28848 1.00000
+ 82 -34.28847 1.00000 -34.28847 1.00000
+ 83 -34.28802 1.00000 -34.28802 1.00000
+ 84 -34.28501 1.00000 -34.28501 1.00000
+ 85 -34.28440 1.00000 -34.28440 1.00000
+ 86 -34.28316 1.00000 -34.28316 1.00000
+ 87 -34.28282 1.00000 -34.28282 1.00000
+ 88 -34.28173 1.00000 -34.28173 1.00000
+ 89 -34.28112 1.00000 -34.28112 1.00000
+ 90 -34.27930 1.00000 -34.27930 1.00000
+ 91 -34.27897 1.00000 -34.27897 1.00000
+ 92 -34.27818 1.00000 -34.27818 1.00000
+ 93 -34.27754 1.00000 -34.27754 1.00000
+ 94 -34.27689 1.00000 -34.27689 1.00000
+ 95 -34.27631 1.00000 -34.27631 1.00000
+ 96 -34.27576 1.00000 -34.27576 1.00000
+ 97 -34.27473 1.00000 -34.27473 1.00000
+ 98 -34.27376 1.00000 -34.27376 1.00000
+ 99 -34.27366 1.00000 -34.27366 1.00000
+ 100 -34.27329 1.00000 -34.27329 1.00000
+ 101 -34.27183 1.00000 -34.27183 1.00000
+ 102 -34.27089 1.00000 -34.27089 1.00000
+ 103 -34.27086 1.00000 -34.27086 1.00000
+ 104 -34.27065 1.00000 -34.27065 1.00000
+ 105 -34.26936 1.00000 -34.26936 1.00000
+ 106 -34.26876 1.00000 -34.26876 1.00000
+ 107 -34.26824 1.00000 -34.26824 1.00000
+ 108 -34.26707 1.00000 -34.26707 1.00000
+ 109 -34.26676 1.00000 -34.26676 1.00000
+ 110 -34.26578 1.00000 -34.26578 1.00000
+ 111 -34.26442 1.00000 -34.26442 1.00000
+ 112 -34.26292 1.00000 -34.26292 1.00000
+ 113 -34.26282 1.00000 -34.26282 1.00000
+ 114 -34.26180 1.00000 -34.26180 1.00000
+ 115 -34.26163 1.00000 -34.26163 1.00000
+ 116 -34.26048 1.00000 -34.26048 1.00000
+ 117 -34.26041 1.00000 -34.26041 1.00000
+ 118 -34.26014 1.00000 -34.26014 1.00000
+ 119 -34.25930 1.00000 -34.25930 1.00000
+ 120 -34.25791 1.00000 -34.25791 1.00000
+ 121 -34.25789 1.00000 -34.25789 1.00000
+ 122 -34.25783 1.00000 -34.25783 1.00000
+ 123 -34.25516 1.00000 -34.25516 1.00000
+ 124 -34.25505 1.00000 -34.25505 1.00000
+ 125 -34.25502 1.00000 -34.25502 1.00000
+ 126 -34.25454 1.00000 -34.25454 1.00000
+ 127 -34.25399 1.00000 -34.25399 1.00000
+ 128 -34.25356 1.00000 -34.25356 1.00000
+ 129 -34.25187 1.00000 -34.25187 1.00000
+ 130 -34.25146 1.00000 -34.25146 1.00000
+ 131 -34.24886 1.00000 -34.24886 1.00000
+ 132 -34.24128 1.00000 -34.24128 1.00000
+ 133 -34.24021 1.00000 -34.24021 1.00000
+ 134 -34.22940 1.00000 -34.22940 1.00000
+ 135 -34.22850 1.00000 -34.22850 1.00000
+ 136 -34.22808 1.00000 -34.22808 1.00000
+ 137 -34.22606 1.00000 -34.22606 1.00000
+ 138 -34.22512 1.00000 -34.22512 1.00000
+ 139 -34.22512 1.00000 -34.22512 1.00000
+ 140 -34.22506 1.00000 -34.22506 1.00000
+ 141 -34.22469 1.00000 -34.22469 1.00000
+ 142 -34.22367 1.00000 -34.22367 1.00000
+ 143 -34.22162 1.00000 -34.22162 1.00000
+ 144 -34.22158 1.00000 -34.22158 1.00000
+ 145 -34.22132 1.00000 -34.22132 1.00000
+ 146 -34.22095 1.00000 -34.22095 1.00000
+ 147 -34.21923 1.00000 -34.21923 1.00000
+ 148 -34.21908 1.00000 -34.21908 1.00000
+ 149 -34.21874 1.00000 -34.21874 1.00000
+ 150 -34.21867 1.00000 -34.21867 1.00000
+ 151 -34.21578 1.00000 -34.21578 1.00000
+ 152 -34.08850 1.00000 -34.08850 1.00000
+ 153 -34.08296 1.00000 -34.08296 1.00000
+ 154 -34.07931 1.00000 -34.07931 1.00000
+ 155 -34.07586 1.00000 -34.07586 1.00000
+ 156 -34.07502 1.00000 -34.07502 1.00000
+ 157 -34.07472 1.00000 -34.07472 1.00000
+ 158 -34.07167 1.00000 -34.07167 1.00000
+ 159 -34.07156 1.00000 -34.07156 1.00000
+ 160 -34.07108 1.00000 -34.07108 1.00000
+ 161 -34.06592 1.00000 -34.06592 1.00000
+ 162 -34.06457 1.00000 -34.06457 1.00000
+ 163 -34.06356 1.00000 -34.06356 1.00000
+ 164 -34.06323 1.00000 -34.06323 1.00000
+ 165 -34.06293 1.00000 -34.06293 1.00000
+ 166 -34.05915 1.00000 -34.05915 1.00000
+ 167 -34.05825 1.00000 -34.05825 1.00000
+ 168 -34.05698 1.00000 -34.05698 1.00000
+ 169 -34.05171 1.00000 -34.05171 1.00000
+ 170 -34.04948 1.00000 -34.04948 1.00000
+ 171 -34.04838 1.00000 -34.04838 1.00000
+ 172 -34.04763 1.00000 -34.04763 1.00000
+ 173 -34.04732 1.00000 -34.04732 1.00000
+ 174 -34.04352 1.00000 -34.04352 1.00000
+ 175 -34.04307 1.00000 -34.04307 1.00000
+ 176 -34.04088 1.00000 -34.04088 1.00000
+ 177 -34.03927 1.00000 -34.03927 1.00000
+ 178 -34.03921 1.00000 -34.03921 1.00000
+ 179 -34.03904 1.00000 -34.03904 1.00000
+ 180 -34.03792 1.00000 -34.03792 1.00000
+ 181 -34.03776 1.00000 -34.03776 1.00000
+ 182 -34.03676 1.00000 -34.03676 1.00000
+ 183 -34.03448 1.00000 -34.03448 1.00000
+ 184 -34.02857 1.00000 -34.02857 1.00000
+ 185 -34.02829 1.00000 -34.02829 1.00000
+ 186 -34.02445 1.00000 -34.02445 1.00000
+ 187 -34.02417 1.00000 -34.02417 1.00000
+ 188 -12.72836 1.00000 -12.72836 1.00000
+ 189 -12.16187 1.00000 -12.16187 1.00000
+ 190 -12.14484 1.00000 -12.14484 1.00000
+ 191 -12.08568 1.00000 -12.08568 1.00000
+ 192 -12.06773 1.00000 -12.06773 1.00000
+ 193 -12.02820 1.00000 -12.02820 1.00000
+ 194 -12.00474 1.00000 -12.00474 1.00000
+ 195 -11.97672 1.00000 -11.97672 1.00000
+ 196 -11.95268 1.00000 -11.95268 1.00000
+ 197 -11.89238 1.00000 -11.89238 1.00000
+ 198 -11.88444 1.00000 -11.88444 1.00000
+ 199 -11.81135 1.00000 -11.81135 1.00000
+ 200 -11.76577 1.00000 -11.76577 1.00000
+ 201 -11.67993 1.00000 -11.67993 1.00000
+ 202 -11.66548 1.00000 -11.66548 1.00000
+ 203 -11.66061 1.00000 -11.66061 1.00000
+ 204 -11.55752 1.00000 -11.55752 1.00000
+ 205 -11.50663 1.00000 -11.50663 1.00000
+ 206 -11.49090 1.00000 -11.49090 1.00000
+ 207 -11.48753 1.00000 -11.48753 1.00000
+ 208 -11.45596 1.00000 -11.45596 1.00000
+ 209 -11.45200 1.00000 -11.45200 1.00000
+ 210 -11.43840 1.00000 -11.43840 1.00000
+ 211 -11.41440 1.00000 -11.41440 1.00000
+ 212 -11.40950 1.00000 -11.40950 1.00000
+ 213 -11.37726 1.00000 -11.37726 1.00000
+ 214 -11.36324 1.00000 -11.36324 1.00000
+ 215 -11.35585 1.00000 -11.35585 1.00000
+ 216 -11.35272 1.00000 -11.35272 1.00000
+ 217 -11.34177 1.00000 -11.34177 1.00000
+ 218 -11.34143 1.00000 -11.34143 1.00000
+ 219 -11.33946 1.00000 -11.33946 1.00000
+ 220 -11.31326 1.00000 -11.31326 1.00000
+ 221 -11.29183 1.00000 -11.29183 1.00000
+ 222 -11.29002 1.00000 -11.29002 1.00000
+ 223 -11.28627 1.00000 -11.28627 1.00000
+ 224 -11.28402 1.00000 -11.28402 1.00000
+ 225 -11.28202 1.00000 -11.28202 1.00000
+ 226 -11.27846 1.00000 -11.27846 1.00000
+ 227 -11.25690 1.00000 -11.25690 1.00000
+ 228 -11.25451 1.00000 -11.25451 1.00000
+ 229 -11.25256 1.00000 -11.25256 1.00000
+ 230 -11.04102 1.00000 -11.04102 1.00000
+ 231 -10.88126 1.00000 -10.88126 1.00000
+ 232 -10.86739 1.00000 -10.86739 1.00000
+ 233 -10.85212 1.00000 -10.85212 1.00000
+ 234 -10.78119 1.00000 -10.78119 1.00000
+ 235 -10.77421 1.00000 -10.77421 1.00000
+ 236 0.16831 1.00000 0.16831 1.00000
+ 237 0.17016 1.00000 0.17016 1.00000
+ 238 0.17021 1.00000 0.17021 1.00000
+ 239 0.20532 1.00000 0.20532 1.00000
+ 240 0.69842 1.00000 0.69842 1.00000
+ 241 0.69951 1.00000 0.69951 1.00000
+ 242 0.70031 1.00000 0.70031 1.00000
+ 243 0.98921 1.00000 0.98921 1.00000
+ 244 0.98925 1.00000 0.98925 1.00000
+ 245 0.99181 1.00000 0.99181 1.00000
+ 246 0.99626 1.00000 0.99626 1.00000
+ 247 0.99704 1.00000 0.99704 1.00000
+ 248 1.02293 1.00000 1.02293 1.00000
+ 249 1.15386 1.00000 1.15386 1.00000
+ 250 1.17576 1.00000 1.17576 1.00000
+ 251 1.18223 1.00000 1.18223 1.00000
+ 252 1.20980 1.00000 1.20980 1.00000
+ 253 1.22664 1.00000 1.22664 1.00000
+ 254 1.23059 1.00000 1.23059 1.00000
+ 255 1.24616 1.00000 1.24616 1.00000
+ 256 1.26567 1.00000 1.26567 1.00000
+ 257 1.32211 1.00000 1.32211 1.00000
+ 258 1.32275 1.00000 1.32275 1.00000
+ 259 1.32746 1.00000 1.32746 1.00000
+ 260 1.35081 1.00000 1.35081 1.00000
+ 261 1.35590 1.00000 1.35590 1.00000
+ 262 1.37218 1.00000 1.37218 1.00000
+ 263 1.38037 1.00000 1.38037 1.00000
+ 264 1.39725 1.00000 1.39725 1.00000
+ 265 1.49137 1.00000 1.49137 1.00000
+ 266 1.50056 1.00000 1.50056 1.00000
+ 267 1.53189 1.00000 1.53189 1.00000
+ 268 1.54826 1.00000 1.54826 1.00000
+ 269 1.62308 1.00000 1.62308 1.00000
+ 270 1.65388 1.00000 1.65388 1.00000
+ 271 1.70378 1.00000 1.70378 1.00000
+ 272 1.73680 1.00000 1.73680 1.00000
+ 273 1.73992 1.00000 1.73992 1.00000
+ 274 1.83985 1.00000 1.83985 1.00000
+ 275 1.89974 1.00000 1.89974 1.00000
+ 276 1.91280 1.00000 1.91280 1.00000
+ 277 2.00092 1.00000 2.00092 1.00000
+ 278 2.02250 1.00000 2.02250 1.00000
+ 279 2.06302 1.00000 2.06302 1.00000
+ 280 2.09347 1.00000 2.09347 1.00000
+ 281 2.12248 1.00000 2.12248 1.00000
+ 282 2.17726 1.00000 2.17726 1.00000
+ 283 2.17882 1.00000 2.17882 1.00000
+ 284 2.20710 1.00000 2.20710 1.00000
+ 285 2.20891 1.00000 2.20891 1.00000
+ 286 2.24460 1.00000 2.24460 1.00000
+ 287 2.27783 1.00000 2.27783 1.00000
+ 288 2.34191 1.00000 2.34191 1.00000
+ 289 2.35692 1.00000 2.35692 1.00000
+ 290 2.44980 1.00000 2.44980 1.00000
+ 291 2.47492 1.00000 2.47492 1.00000
+ 292 2.58725 1.00000 2.58725 1.00000
+ 293 2.59390 1.00000 2.59390 1.00000
+ 294 2.61894 1.00000 2.61894 1.00000
+ 295 2.73522 1.00000 2.73522 1.00000
+ 296 2.75069 1.00000 2.75069 1.00000
+ 297 2.91924 1.00000 2.91924 1.00000
+ 298 2.94241 1.00000 2.94241 1.00000
+ 299 2.94777 1.00000 2.94777 1.00000
+ 300 2.95253 1.00000 2.95253 1.00000
+ 301 2.96957 1.00000 2.96957 1.00000
+ 302 2.97146 1.00000 2.97146 1.00000
+ 303 3.00724 1.00000 3.00724 1.00000
+ 304 3.01080 1.00000 3.01080 1.00000
+ 305 3.11579 1.00000 3.11579 1.00000
+ 306 3.15095 1.00000 3.15095 1.00000
+ 307 3.45241 1.00000 3.45241 1.00000
+ 308 3.46307 1.00000 3.46307 1.00000
+ 309 3.46455 1.00000 3.46455 1.00000
+ 310 3.47803 1.00000 3.47803 1.00000
+ 311 3.49569 1.00000 3.49569 1.00000
+ 312 3.52278 1.00000 3.52278 1.00000
+ 313 3.52710 1.00000 3.52710 1.00000
+ 314 3.53286 1.00000 3.53286 1.00000
+ 315 3.55473 1.00000 3.55473 1.00000
+ 316 3.58382 1.00000 3.58382 1.00000
+ 317 3.58840 1.00000 3.58840 1.00000
+ 318 3.61200 1.00000 3.61200 1.00000
+ 319 3.65040 1.00000 3.65040 1.00000
+ 320 3.65083 1.00000 3.65083 1.00000
+ 321 3.66767 1.00000 3.66767 1.00000
+ 322 3.67136 1.00000 3.67136 1.00000
+ 323 3.67730 1.00000 3.67730 1.00000
+ 324 3.69789 1.00000 3.69789 1.00000
+ 325 3.70029 1.00000 3.70029 1.00000
+ 326 3.74631 1.00000 3.74631 1.00000
+ 327 3.74727 1.00000 3.74727 1.00000
+ 328 3.77746 1.00000 3.77746 1.00000
+ 329 3.78965 1.00000 3.78965 1.00000
+ 330 3.79192 1.00000 3.79192 1.00000
+ 331 3.82379 1.00000 3.82379 1.00000
+ 332 3.82980 1.00000 3.82980 1.00000
+ 333 3.83404 1.00000 3.83404 1.00000
+ 334 3.83550 1.00000 3.83550 1.00000
+ 335 3.86699 0.99999 3.86699 0.99999
+ 336 3.88008 0.99999 3.88008 0.99999
+ 337 3.88275 0.99999 3.88275 0.99999
+ 338 3.90623 0.99999 3.90623 0.99999
+ 339 3.91691 0.99999 3.91691 0.99999
+ 340 3.92191 0.99999 3.92191 0.99999
+ 341 3.94333 0.99999 3.94333 0.99999
+ 342 3.96560 0.99998 3.96560 0.99998
+ 343 3.97214 0.99998 3.97214 0.99998
+ 344 3.99043 0.99998 3.99043 0.99998
+ 345 4.00862 0.99997 4.00862 0.99997
+ 346 4.02768 0.99997 4.02768 0.99997
+ 347 4.03145 0.99996 4.03145 0.99996
+ 348 4.04620 0.99996 4.04620 0.99996
+ 349 4.04928 0.99996 4.04928 0.99996
+ 350 4.10666 0.99993 4.10666 0.99993
+ 351 4.10906 0.99992 4.10906 0.99992
+ 352 4.11498 0.99992 4.11498 0.99992
+ 353 4.11930 0.99992 4.11930 0.99992
+ 354 4.12812 0.99991 4.12812 0.99991
+ 355 4.14150 0.99989 4.14150 0.99989
+ 356 4.17181 0.99986 4.17181 0.99986
+ 357 4.20191 0.99981 4.20191 0.99981
+ 358 4.20649 0.99980 4.20649 0.99980
+ 359 4.22455 0.99976 4.22455 0.99976
+ 360 4.24551 0.99970 4.24551 0.99970
+ 361 4.27304 0.99961 4.27304 0.99961
+ 362 4.27913 0.99958 4.27913 0.99958
+ 363 4.32385 0.99935 4.32385 0.99935
+ 364 4.35631 0.99910 4.35631 0.99910
+ 365 4.35814 0.99908 4.35814 0.99908
+ 366 4.37722 0.99889 4.37722 0.99889
+ 367 4.40294 0.99856 4.40294 0.99856
+ 368 4.46470 0.99734 4.46470 0.99734
+ 369 4.46944 0.99721 4.46944 0.99721
+ 370 4.56773 0.99258 4.56773 0.99258
+ 371 4.58233 0.99143 4.58233 0.99143
+ 372 4.58667 0.99105 4.58667 0.99105
+ 373 4.59955 0.98983 4.59955 0.98983
+ 374 4.62902 0.98639 4.62902 0.98639
+ 375 4.90637 0.81905 4.90637 0.81905
+ 376 4.93872 0.76609 4.93872 0.76609
+ 377 4.98516 0.67304 4.98516 0.67304
+ 378 4.99281 0.65601 4.99281 0.65601
+ 379 4.99645 0.64774 4.99645 0.64774
+ 380 9.68131 0.00000 9.68131 0.00000
+ 381 12.07359 0.00000 12.07359 0.00000
+ 382 12.08437 0.00000 12.08437 0.00000
+ 383 12.64743 0.00000 12.64743 0.00000
+ 384 12.66899 0.00000 12.66899 0.00000
+ 385 12.76960 0.00000 12.76960 0.00000
+ 386 12.77025 0.00000 12.77025 0.00000
+ 387 12.77834 0.00000 12.77834 0.00000
+ 388 12.85194 0.00000 12.85194 0.00000
+ 389 12.89890 0.00000 12.89890 0.00000
+ 390 12.92163 0.00000 12.92163 0.00000
+ 391 12.96377 0.00000 12.96377 0.00000
+ 392 13.01088 0.00000 13.01088 0.00000
+ 393 13.25294 0.00000 13.25294 0.00000
+ 394 13.30270 0.00000 13.30270 0.00000
+ 395 13.39938 0.00000 13.39938 0.00000
+ 396 13.49482 0.00000 13.49482 0.00000
+ 397 14.07688 0.00000 14.07688 0.00000
+ 398 14.10013 0.00000 14.10013 0.00000
+ 399 14.11514 0.00000 14.11514 0.00000
+ 400 14.12597 0.00000 14.12597 0.00000
+ 401 14.13495 0.00000 14.13495 0.00000
+ 402 14.13717 0.00000 14.13717 0.00000
+ 403 14.24638 0.00000 14.24638 0.00000
+ 404 14.70611 0.00000 14.70611 0.00000
+ 405 14.70676 0.00000 14.70676 0.00000
+ 406 14.72234 0.00000 14.72234 0.00000
+ 407 14.73602 0.00000 14.73602 0.00000
+ 408 14.74906 0.00000 14.74906 0.00000
+ 409 14.76645 0.00000 14.76645 0.00000
+ 410 14.98711 0.00000 14.98711 0.00000
+ 411 15.02715 0.00000 15.02715 0.00000
+ 412 15.02761 0.00000 15.02761 0.00000
+ 413 15.06993 0.00000 15.06993 0.00000
+ 414 15.07579 0.00000 15.07579 0.00000
+ 415 15.15471 0.00000 15.15471 0.00000
+ 416 15.29192 0.00000 15.29192 0.00000
+ 417 15.30276 0.00000 15.30276 0.00000
+ 418 15.31643 0.00000 15.31643 0.00000
+ 419 15.41111 0.00000 15.41111 0.00000
+ 420 15.45704 0.00000 15.45704 0.00000
+ 421 15.46065 0.00000 15.46065 0.00000
+ 422 15.46532 0.00000 15.46532 0.00000
+ 423 15.47019 0.00000 15.47019 0.00000
+ 424 15.51853 0.00000 15.51853 0.00000
+ 425 15.56271 0.00000 15.56271 0.00000
+ 426 15.56280 0.00000 15.56280 0.00000
+ 427 15.61225 0.00000 15.61225 0.00000
+ 428 15.65184 0.00000 15.65184 0.00000
+ 429 15.69981 0.00000 15.69981 0.00000
+ 430 15.87491 0.00000 15.87491 0.00000
+ 431 16.03550 0.00000 16.03550 0.00000
+ 432 16.04213 0.00000 16.04213 0.00000
+ 433 16.10311 0.00000 16.10311 0.00000
+ 434 16.16215 0.00000 16.16215 0.00000
+ 435 16.18904 0.00000 16.18904 0.00000
+ 436 16.29312 0.00000 16.29312 0.00000
+ 437 16.30387 0.00000 16.30387 0.00000
+ 438 16.32588 0.00000 16.32588 0.00000
+ 439 16.50296 0.00000 16.50296 0.00000
+ 440 16.53403 0.00000 16.53403 0.00000
+ 441 16.55658 0.00000 16.55658 0.00000
+ 442 16.58822 0.00000 16.58822 0.00000
+ 443 16.58862 0.00000 16.58862 0.00000
+ 444 16.60258 0.00000 16.60258 0.00000
+ 445 16.62366 0.00000 16.62366 0.00000
+ 446 16.62792 0.00000 16.62792 0.00000
+ 447 16.64432 0.00000 16.64432 0.00000
+ 448 16.69154 0.00000 16.69154 0.00000
+ 449 16.73113 0.00000 16.73113 0.00000
+ 450 16.74592 0.00000 16.74592 0.00000
+ 451 16.77921 0.00000 16.77921 0.00000
+ 452 16.88498 0.00000 16.88498 0.00000
+ 453 16.96834 0.00000 16.96834 0.00000
+ 454 17.01523 0.00000 17.01523 0.00000
+ 455 17.02721 0.00000 17.02721 0.00000
+ 456 17.08079 0.00000 17.08079 0.00000
+ 457 17.10979 0.00000 17.10979 0.00000
+ 458 17.29479 0.00000 17.29479 0.00000
+
+Fermi level: 5.05736
+
+Gap: 4.685 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.24206 -0.76770 0.19978
+ 1 Mg -0.72493 -0.12254 0.40020
+ 2 Mg -0.48111 0.64546 0.19945
+ 3 Mg 0.01983 0.00335 -0.01095
+ 4 Mg 0.02005 0.00941 0.03964
+ 5 Mg -0.04117 0.01676 0.01434
+ 6 Mg 0.73678 -0.11760 0.41415
+ 7 Mg -0.00803 -0.00136 0.00443
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.02949 -0.03251 0.00656
+ 10 Mg -0.02821 -0.02849 0.02396
+ 11 Mg 0.01598 0.02271 0.00305
+ 12 Mg -0.05119 -0.00865 0.02826
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.00147 0.03759 0.00885
+ 15 Mg 0.00783 0.02159 -0.02231
+ 16 Mg -0.02842 0.02272 0.02540
+ 17 Mg 0.00437 -0.24140 0.81847
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00437 0.24140 -0.81847
+ 20 Mg 0.24991 0.53576 0.61673
+ 21 Mg 0.02786 -0.01556 0.00261
+ 22 Mg -0.02041 -0.00947 -0.03944
+ 23 Mg -0.01123 0.01811 0.01807
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.01123 -0.01811 -0.01807
+ 26 Mg 0.02041 0.00947 0.03944
+ 27 Mg -0.02786 0.01556 -0.00261
+ 28 Mg -0.24991 -0.53576 -0.61673
+ 29 Mg 0.00803 0.00136 -0.00443
+ 30 Mg -0.73678 0.11760 -0.41415
+ 31 Mg 0.02842 -0.02272 -0.02540
+ 32 Mg -0.00783 -0.02159 0.02231
+ 33 Mg 0.00147 -0.03759 -0.00885
+ 34 Mg 0.05119 0.00865 -0.02826
+ 35 Mg -0.01598 -0.02271 -0.00305
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02821 0.02849 -0.02396
+ 38 Mg 0.02949 0.03251 -0.00656
+ 39 Mg 0.72493 0.12254 -0.40020
+ 40 Mg 0.00000 -0.00000 0.00000
+ 41 Mg 0.04117 -0.01676 -0.01434
+ 42 Mg -0.02005 -0.00941 -0.03964
+ 43 Mg -0.01983 -0.00335 0.01095
+ 44 Mg -0.00000 0.00000 0.00000
+ 45 Mg 0.48111 -0.64546 -0.19945
+ 46 Mg 0.24206 0.76770 -0.19978
+ 47 O 0.00521 0.02596 -0.05937
+ 48 O -0.01602 0.00854 -0.05656
+ 49 O -0.00965 -0.03170 -0.05380
+ 50 O -0.01135 -0.00771 -0.00194
+ 51 O 0.01602 -0.00854 0.05656
+ 52 O -0.05989 -0.00232 0.02173
+ 53 O -0.00521 -0.02596 0.05937
+ 54 O -0.09929 -0.11039 0.14672
+ 55 O -0.04853 -0.01601 0.03812
+ 56 O 0.01135 0.00771 0.00194
+ 57 O -0.00193 -0.00957 0.00205
+ 58 O 0.00965 0.03170 0.05380
+ 59 O -0.01674 0.04128 0.02848
+ 60 O -0.00508 0.00838 0.00182
+ 61 O 0.10312 0.01218 0.19052
+ 62 O -0.44574 0.39032 0.94601
+ 63 O -0.19913 0.05994 0.01802
+ 64 O 0.05835 -0.01522 0.02428
+ 65 O 0.46265 -0.86207 0.57410
+ 66 O -0.90728 -0.61902 -0.19908
+ 67 O 0.00897 -0.01117 0.01283
+ 68 O -0.00186 -0.05305 0.02787
+ 69 O -0.02149 -0.04774 -0.00738
+ 70 O 0.03169 0.03542 0.04163
+ 71 O 0.00537 0.19021 0.06796
+ 72 O -0.03746 0.04641 -0.00616
+ 73 O 0.04099 -0.00431 0.04278
+ 74 O 0.90728 0.61902 0.19908
+ 75 O -0.46265 0.86207 -0.57410
+ 76 O 0.19913 -0.05994 -0.01802
+ 77 O 0.44574 -0.39032 -0.94601
+ 78 O -0.10312 -0.01218 -0.19052
+ 79 O -0.00602 0.00477 0.01153
+ 80 O 0.03746 -0.04641 0.00616
+ 81 O -0.00537 -0.19021 -0.06796
+ 82 O 0.02149 0.04774 0.00738
+ 83 O 0.00186 0.05305 -0.02787
+ 84 O -0.00897 0.01117 -0.01283
+ 85 O 0.04853 0.01601 -0.03812
+ 86 O 0.09929 0.11039 -0.14672
+ 87 O -0.04099 0.00431 -0.04278
+ 88 O 0.05989 0.00232 -0.02173
+ 89 O 0.00508 -0.00838 -0.00182
+ 90 O 0.01674 -0.04128 -0.02848
+ 91 O 0.00602 -0.00477 -0.01153
+ 92 O 0.00193 0.00957 -0.00205
+ 93 O -0.05835 0.01522 -0.02428
+ 94 O -0.03169 -0.03542 -0.04163
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.283941 0.133740 7.800923 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578646 -2.172352 7.094871 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.143453 5.218664 7.800919 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424103 2.894183 7.088997 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856383 0.144841 7.798636 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712782 0.579066 6.380443 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578815 -2.172281 7.095070 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000115 -1.736500 5.671386 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000421 5.208979 7.798163 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.568693 5.643156 6.380581 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712422 2.894459 7.089197 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856828 3.328132 5.671727 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424366 0.579364 6.380365 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856209 1.013256 4.962089 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712599 1.447392 3.544940 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136642 -1.739930 5.683016 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000062 -0.864792 2.823969 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571860 5.651217 6.389049 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000398 6.077461 4.962445 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568582 6.511668 3.544013 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280323 3.328514 5.671581 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855936 4.196237 2.835403 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992968 1.013082 4.962971 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.423989 1.447290 3.544540 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.852527 1.873534 2.117936 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136695 -0.868221 2.835598 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.557765 -0.432440 1.411914 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136986 6.077359 4.962045 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568178 6.511495 3.544896 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.000021 6.945387 2.126620 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.281215 4.196619 2.835258 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.711965 4.630291 1.417787 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.993080 1.881595 2.126404 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.424808 2.315772 0.708822 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.715226 -0.432370 1.412114 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.137168 6.945684 2.126541 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.568004 7.379910 0.708349 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.848490 4.630568 1.417987 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.567840 2.306087 0.706066 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.708328 7.391011 0.706061 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280558 -0.144336 4.607102 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280254 7.669580 3.898227 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424249 4.919577 4.607182 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136418 2.604611 3.899007 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855868 -0.144829 4.608758 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.847918 0.289380 3.190430 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856171 7.669087 3.899883 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.847355 8.102001 2.483300 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.279790 8.537469 1.063918 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712031 4.920140 4.607978 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992649 5.354013 3.190148 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000138 2.605174 3.899803 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.704631 3.039431 2.481611 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136507 3.473082 1.063399 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.713666 0.289587 3.192841 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.862464 0.729110 1.785803 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.845929 1.158510 0.354715 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.713027 8.103360 2.481551 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.849487 8.525383 1.071574 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.699232 6.358254 8.149683 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856225 5.353990 3.190303 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.712220 5.787512 1.772687 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.992370 6.221708 0.354352 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.568743 3.039348 2.481799 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000077 3.475679 1.064344 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.567755 1.303024 8.152439 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.281069 0.723472 1.772900 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.725154 1.166497 0.357302 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.273874 -1.000632 7.435410 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.421542 6.366241 8.152270 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.286851 6.795641 6.721182 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.710720 7.235163 5.314144 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424301 5.788338 1.772453 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.856632 6.221727 0.354546 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424310 4.049072 7.442641 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.567983 1.303043 8.152632 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.136606 1.737239 6.734298 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568162 2.170761 5.316682 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.855403 -1.012719 7.443067 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422968 -0.577250 6.023685 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.856682 6.801279 6.734085 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.423531 7.235370 5.316555 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712121 4.051669 7.443586 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.280244 4.485319 6.025374 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.000086 1.736413 6.734532 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568262 2.170738 5.316836 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.711360 -0.578610 6.025434 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.855644 4.485403 6.025186 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:18:58 -488.465929 -3.21 -0.0000
+iter: 2 23:19:06 -488.445050 -4.12 -3.00 -0.0000
+iter: 3 23:19:14 -488.440640c -4.43 -3.25 -0.0000
+iter: 4 23:19:22 -488.437141c -4.37 -3.36 -0.0000
+iter: 5 23:19:31 -488.436782c -4.66 -3.74 -0.0000
+iter: 6 23:19:39 -488.436724c -5.74 -3.96 -0.0000
+iter: 7 23:19:47 -488.436686c -6.34 -4.04c -0.0000
+iter: 8 23:19:55 -488.436648c -6.97 -4.24c -0.0000
+iter: 9 23:20:04 -488.436533c -6.63 -4.31c -0.0000
+iter: 10 23:20:12 -488.436537c -7.15 -4.56c -0.0000
+iter: 11 23:20:20 -488.436543c -8.03c -4.78c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +178.258838
+Potential: -19.352362
+External: +0.000000
+XC: -639.735532
+Entropy (-ST): -0.668515
+Local: -7.273229
+SIC: +0.000000
+--------------------------
+Free energy: -488.770801
+Extrapolated: -488.436543
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.51570 1.00000 -67.51570 1.00000
+ 1 -67.51546 1.00000 -67.51546 1.00000
+ 2 -67.51204 1.00000 -67.51204 1.00000
+ 3 -67.50763 1.00000 -67.50763 1.00000
+ 4 -67.50739 1.00000 -67.50739 1.00000
+ 5 -67.50217 1.00000 -67.50217 1.00000
+ 6 -67.50197 1.00000 -67.50197 1.00000
+ 7 -67.50024 1.00000 -67.50024 1.00000
+ 8 -67.50006 1.00000 -67.50006 1.00000
+ 9 -67.49865 1.00000 -67.49865 1.00000
+ 10 -67.49838 1.00000 -67.49838 1.00000
+ 11 -67.49613 1.00000 -67.49613 1.00000
+ 12 -67.49599 1.00000 -67.49599 1.00000
+ 13 -67.49581 1.00000 -67.49581 1.00000
+ 14 -67.49539 1.00000 -67.49539 1.00000
+ 15 -67.49394 1.00000 -67.49394 1.00000
+ 16 -67.49372 1.00000 -67.49372 1.00000
+ 17 -67.49330 1.00000 -67.49330 1.00000
+ 18 -67.49260 1.00000 -67.49260 1.00000
+ 19 -67.49195 1.00000 -67.49195 1.00000
+ 20 -67.49184 1.00000 -67.49184 1.00000
+ 21 -67.49171 1.00000 -67.49171 1.00000
+ 22 -67.48969 1.00000 -67.48969 1.00000
+ 23 -67.48966 1.00000 -67.48966 1.00000
+ 24 -67.48930 1.00000 -67.48930 1.00000
+ 25 -67.48908 1.00000 -67.48908 1.00000
+ 26 -67.48781 1.00000 -67.48781 1.00000
+ 27 -67.48764 1.00000 -67.48764 1.00000
+ 28 -67.46802 1.00000 -67.46802 1.00000
+ 29 -67.42633 1.00000 -67.42633 1.00000
+ 30 -67.42632 1.00000 -67.42632 1.00000
+ 31 -67.42631 1.00000 -67.42631 1.00000
+ 32 -67.42631 1.00000 -67.42631 1.00000
+ 33 -67.41838 1.00000 -67.41838 1.00000
+ 34 -67.41835 1.00000 -67.41835 1.00000
+ 35 -67.30152 1.00000 -67.30152 1.00000
+ 36 -67.30100 1.00000 -67.30100 1.00000
+ 37 -67.29986 1.00000 -67.29986 1.00000
+ 38 -67.29886 1.00000 -67.29886 1.00000
+ 39 -67.29885 1.00000 -67.29885 1.00000
+ 40 -67.29866 1.00000 -67.29866 1.00000
+ 41 -67.29784 1.00000 -67.29784 1.00000
+ 42 -67.29749 1.00000 -67.29749 1.00000
+ 43 -67.28969 1.00000 -67.28969 1.00000
+ 44 -67.28963 1.00000 -67.28963 1.00000
+ 45 -67.28830 1.00000 -67.28830 1.00000
+ 46 -67.28817 1.00000 -67.28817 1.00000
+ 47 -34.32515 1.00000 -34.32515 1.00000
+ 48 -34.32481 1.00000 -34.32481 1.00000
+ 49 -34.32181 1.00000 -34.32181 1.00000
+ 50 -34.32080 1.00000 -34.32080 1.00000
+ 51 -34.31265 1.00000 -34.31265 1.00000
+ 52 -34.31005 1.00000 -34.31005 1.00000
+ 53 -34.30975 1.00000 -34.30975 1.00000
+ 54 -34.30898 1.00000 -34.30898 1.00000
+ 55 -34.30677 1.00000 -34.30677 1.00000
+ 56 -34.30477 1.00000 -34.30477 1.00000
+ 57 -34.30455 1.00000 -34.30455 1.00000
+ 58 -34.30413 1.00000 -34.30413 1.00000
+ 59 -34.30226 1.00000 -34.30226 1.00000
+ 60 -34.30223 1.00000 -34.30223 1.00000
+ 61 -34.30124 1.00000 -34.30124 1.00000
+ 62 -34.30062 1.00000 -34.30062 1.00000
+ 63 -34.29805 1.00000 -34.29805 1.00000
+ 64 -34.29673 1.00000 -34.29673 1.00000
+ 65 -34.29566 1.00000 -34.29566 1.00000
+ 66 -34.29506 1.00000 -34.29506 1.00000
+ 67 -34.29396 1.00000 -34.29396 1.00000
+ 68 -34.29332 1.00000 -34.29332 1.00000
+ 69 -34.29159 1.00000 -34.29159 1.00000
+ 70 -34.28993 1.00000 -34.28993 1.00000
+ 71 -34.28889 1.00000 -34.28889 1.00000
+ 72 -34.28819 1.00000 -34.28819 1.00000
+ 73 -34.28759 1.00000 -34.28759 1.00000
+ 74 -34.28676 1.00000 -34.28676 1.00000
+ 75 -34.28626 1.00000 -34.28626 1.00000
+ 76 -34.28426 1.00000 -34.28426 1.00000
+ 77 -34.28391 1.00000 -34.28391 1.00000
+ 78 -34.28275 1.00000 -34.28275 1.00000
+ 79 -34.28153 1.00000 -34.28153 1.00000
+ 80 -34.28150 1.00000 -34.28150 1.00000
+ 81 -34.28107 1.00000 -34.28107 1.00000
+ 82 -34.27947 1.00000 -34.27947 1.00000
+ 83 -34.27714 1.00000 -34.27714 1.00000
+ 84 -34.27620 1.00000 -34.27620 1.00000
+ 85 -34.27602 1.00000 -34.27602 1.00000
+ 86 -34.27600 1.00000 -34.27600 1.00000
+ 87 -34.27339 1.00000 -34.27339 1.00000
+ 88 -34.27312 1.00000 -34.27312 1.00000
+ 89 -34.27295 1.00000 -34.27295 1.00000
+ 90 -34.27132 1.00000 -34.27132 1.00000
+ 91 -34.27063 1.00000 -34.27063 1.00000
+ 92 -34.26998 1.00000 -34.26998 1.00000
+ 93 -34.26972 1.00000 -34.26972 1.00000
+ 94 -34.26926 1.00000 -34.26926 1.00000
+ 95 -34.26871 1.00000 -34.26871 1.00000
+ 96 -34.26790 1.00000 -34.26790 1.00000
+ 97 -34.26741 1.00000 -34.26741 1.00000
+ 98 -34.26665 1.00000 -34.26665 1.00000
+ 99 -34.26648 1.00000 -34.26648 1.00000
+ 100 -34.26490 1.00000 -34.26490 1.00000
+ 101 -34.26479 1.00000 -34.26479 1.00000
+ 102 -34.26423 1.00000 -34.26423 1.00000
+ 103 -34.26371 1.00000 -34.26371 1.00000
+ 104 -34.26331 1.00000 -34.26331 1.00000
+ 105 -34.26292 1.00000 -34.26292 1.00000
+ 106 -34.26140 1.00000 -34.26140 1.00000
+ 107 -34.26075 1.00000 -34.26075 1.00000
+ 108 -34.26066 1.00000 -34.26066 1.00000
+ 109 -34.25928 1.00000 -34.25928 1.00000
+ 110 -34.25885 1.00000 -34.25885 1.00000
+ 111 -34.25872 1.00000 -34.25872 1.00000
+ 112 -34.25695 1.00000 -34.25695 1.00000
+ 113 -34.25659 1.00000 -34.25659 1.00000
+ 114 -34.25641 1.00000 -34.25641 1.00000
+ 115 -34.25543 1.00000 -34.25543 1.00000
+ 116 -34.25483 1.00000 -34.25483 1.00000
+ 117 -34.25414 1.00000 -34.25414 1.00000
+ 118 -34.25397 1.00000 -34.25397 1.00000
+ 119 -34.25207 1.00000 -34.25207 1.00000
+ 120 -34.25173 1.00000 -34.25173 1.00000
+ 121 -34.25060 1.00000 -34.25060 1.00000
+ 122 -34.25012 1.00000 -34.25012 1.00000
+ 123 -34.24965 1.00000 -34.24965 1.00000
+ 124 -34.24925 1.00000 -34.24925 1.00000
+ 125 -34.24911 1.00000 -34.24911 1.00000
+ 126 -34.24855 1.00000 -34.24855 1.00000
+ 127 -34.24842 1.00000 -34.24842 1.00000
+ 128 -34.24726 1.00000 -34.24726 1.00000
+ 129 -34.24527 1.00000 -34.24527 1.00000
+ 130 -34.24496 1.00000 -34.24496 1.00000
+ 131 -34.24296 1.00000 -34.24296 1.00000
+ 132 -34.23383 1.00000 -34.23383 1.00000
+ 133 -34.23237 1.00000 -34.23237 1.00000
+ 134 -34.20536 1.00000 -34.20536 1.00000
+ 135 -34.20422 1.00000 -34.20422 1.00000
+ 136 -34.20408 1.00000 -34.20408 1.00000
+ 137 -34.20285 1.00000 -34.20285 1.00000
+ 138 -34.20168 1.00000 -34.20168 1.00000
+ 139 -34.20117 1.00000 -34.20117 1.00000
+ 140 -34.20087 1.00000 -34.20087 1.00000
+ 141 -34.20073 1.00000 -34.20073 1.00000
+ 142 -34.19915 1.00000 -34.19915 1.00000
+ 143 -34.19873 1.00000 -34.19873 1.00000
+ 144 -34.19860 1.00000 -34.19860 1.00000
+ 145 -34.19801 1.00000 -34.19801 1.00000
+ 146 -34.19754 1.00000 -34.19754 1.00000
+ 147 -34.19334 1.00000 -34.19334 1.00000
+ 148 -34.19325 1.00000 -34.19325 1.00000
+ 149 -34.19128 1.00000 -34.19128 1.00000
+ 150 -34.19115 1.00000 -34.19115 1.00000
+ 151 -34.19002 1.00000 -34.19002 1.00000
+ 152 -34.10691 1.00000 -34.10691 1.00000
+ 153 -34.10045 1.00000 -34.10045 1.00000
+ 154 -34.09824 1.00000 -34.09824 1.00000
+ 155 -34.09405 1.00000 -34.09405 1.00000
+ 156 -34.09213 1.00000 -34.09213 1.00000
+ 157 -34.09144 1.00000 -34.09144 1.00000
+ 158 -34.08929 1.00000 -34.08929 1.00000
+ 159 -34.08695 1.00000 -34.08695 1.00000
+ 160 -34.08641 1.00000 -34.08641 1.00000
+ 161 -34.08288 1.00000 -34.08288 1.00000
+ 162 -34.08156 1.00000 -34.08156 1.00000
+ 163 -34.08084 1.00000 -34.08084 1.00000
+ 164 -34.08009 1.00000 -34.08009 1.00000
+ 165 -34.07972 1.00000 -34.07972 1.00000
+ 166 -34.07765 1.00000 -34.07765 1.00000
+ 167 -34.07541 1.00000 -34.07541 1.00000
+ 168 -34.07294 1.00000 -34.07294 1.00000
+ 169 -34.06893 1.00000 -34.06893 1.00000
+ 170 -34.06801 1.00000 -34.06801 1.00000
+ 171 -34.06569 1.00000 -34.06569 1.00000
+ 172 -34.06534 1.00000 -34.06534 1.00000
+ 173 -34.06420 1.00000 -34.06420 1.00000
+ 174 -34.06080 1.00000 -34.06080 1.00000
+ 175 -34.06025 1.00000 -34.06025 1.00000
+ 176 -34.05780 1.00000 -34.05780 1.00000
+ 177 -34.05776 1.00000 -34.05776 1.00000
+ 178 -34.05699 1.00000 -34.05699 1.00000
+ 179 -34.05696 1.00000 -34.05696 1.00000
+ 180 -34.05598 1.00000 -34.05598 1.00000
+ 181 -34.05564 1.00000 -34.05564 1.00000
+ 182 -34.05459 1.00000 -34.05459 1.00000
+ 183 -34.05185 1.00000 -34.05185 1.00000
+ 184 -34.04794 1.00000 -34.04794 1.00000
+ 185 -34.04763 1.00000 -34.04763 1.00000
+ 186 -34.04442 1.00000 -34.04442 1.00000
+ 187 -34.04403 1.00000 -34.04403 1.00000
+ 188 -12.72657 1.00000 -12.72657 1.00000
+ 189 -12.15461 1.00000 -12.15461 1.00000
+ 190 -12.14298 1.00000 -12.14298 1.00000
+ 191 -12.07707 1.00000 -12.07707 1.00000
+ 192 -12.06547 1.00000 -12.06547 1.00000
+ 193 -12.02653 1.00000 -12.02653 1.00000
+ 194 -12.00456 1.00000 -12.00456 1.00000
+ 195 -11.97450 1.00000 -11.97450 1.00000
+ 196 -11.94777 1.00000 -11.94777 1.00000
+ 197 -11.89038 1.00000 -11.89038 1.00000
+ 198 -11.87963 1.00000 -11.87963 1.00000
+ 199 -11.81468 1.00000 -11.81468 1.00000
+ 200 -11.76597 1.00000 -11.76597 1.00000
+ 201 -11.67331 1.00000 -11.67331 1.00000
+ 202 -11.65893 1.00000 -11.65893 1.00000
+ 203 -11.65690 1.00000 -11.65690 1.00000
+ 204 -11.56135 1.00000 -11.56135 1.00000
+ 205 -11.49240 1.00000 -11.49240 1.00000
+ 206 -11.48446 1.00000 -11.48446 1.00000
+ 207 -11.48301 1.00000 -11.48301 1.00000
+ 208 -11.45149 1.00000 -11.45149 1.00000
+ 209 -11.44933 1.00000 -11.44933 1.00000
+ 210 -11.44646 1.00000 -11.44646 1.00000
+ 211 -11.41264 1.00000 -11.41264 1.00000
+ 212 -11.40488 1.00000 -11.40488 1.00000
+ 213 -11.36984 1.00000 -11.36984 1.00000
+ 214 -11.36288 1.00000 -11.36288 1.00000
+ 215 -11.35660 1.00000 -11.35660 1.00000
+ 216 -11.34596 1.00000 -11.34596 1.00000
+ 217 -11.33606 1.00000 -11.33606 1.00000
+ 218 -11.33459 1.00000 -11.33459 1.00000
+ 219 -11.33418 1.00000 -11.33418 1.00000
+ 220 -11.31275 1.00000 -11.31275 1.00000
+ 221 -11.29395 1.00000 -11.29395 1.00000
+ 222 -11.29013 1.00000 -11.29013 1.00000
+ 223 -11.28076 1.00000 -11.28076 1.00000
+ 224 -11.27777 1.00000 -11.27777 1.00000
+ 225 -11.27295 1.00000 -11.27295 1.00000
+ 226 -11.27178 1.00000 -11.27178 1.00000
+ 227 -11.25954 1.00000 -11.25954 1.00000
+ 228 -11.25874 1.00000 -11.25874 1.00000
+ 229 -11.25772 1.00000 -11.25772 1.00000
+ 230 -11.06683 1.00000 -11.06683 1.00000
+ 231 -10.92068 1.00000 -10.92068 1.00000
+ 232 -10.90562 1.00000 -10.90562 1.00000
+ 233 -10.88911 1.00000 -10.88911 1.00000
+ 234 -10.82762 1.00000 -10.82762 1.00000
+ 235 -10.82038 1.00000 -10.82038 1.00000
+ 236 0.16874 1.00000 0.16874 1.00000
+ 237 0.17025 1.00000 0.17025 1.00000
+ 238 0.17049 1.00000 0.17049 1.00000
+ 239 0.21583 1.00000 0.21583 1.00000
+ 240 0.70238 1.00000 0.70238 1.00000
+ 241 0.70365 1.00000 0.70365 1.00000
+ 242 0.70439 1.00000 0.70439 1.00000
+ 243 0.99097 1.00000 0.99097 1.00000
+ 244 0.99270 1.00000 0.99270 1.00000
+ 245 0.99644 1.00000 0.99644 1.00000
+ 246 0.99916 1.00000 0.99916 1.00000
+ 247 1.00241 1.00000 1.00241 1.00000
+ 248 1.03347 1.00000 1.03347 1.00000
+ 249 1.16178 1.00000 1.16178 1.00000
+ 250 1.17964 1.00000 1.17964 1.00000
+ 251 1.18727 1.00000 1.18727 1.00000
+ 252 1.21702 1.00000 1.21702 1.00000
+ 253 1.22619 1.00000 1.22619 1.00000
+ 254 1.23658 1.00000 1.23658 1.00000
+ 255 1.25131 1.00000 1.25131 1.00000
+ 256 1.26833 1.00000 1.26833 1.00000
+ 257 1.32095 1.00000 1.32095 1.00000
+ 258 1.32110 1.00000 1.32110 1.00000
+ 259 1.32367 1.00000 1.32367 1.00000
+ 260 1.35574 1.00000 1.35574 1.00000
+ 261 1.35622 1.00000 1.35622 1.00000
+ 262 1.36963 1.00000 1.36963 1.00000
+ 263 1.37883 1.00000 1.37883 1.00000
+ 264 1.39818 1.00000 1.39818 1.00000
+ 265 1.49349 1.00000 1.49349 1.00000
+ 266 1.49754 1.00000 1.49754 1.00000
+ 267 1.53140 1.00000 1.53140 1.00000
+ 268 1.54339 1.00000 1.54339 1.00000
+ 269 1.61379 1.00000 1.61379 1.00000
+ 270 1.65766 1.00000 1.65766 1.00000
+ 271 1.70906 1.00000 1.70906 1.00000
+ 272 1.74213 1.00000 1.74213 1.00000
+ 273 1.74374 1.00000 1.74374 1.00000
+ 274 1.83093 1.00000 1.83093 1.00000
+ 275 1.90088 1.00000 1.90088 1.00000
+ 276 1.90574 1.00000 1.90574 1.00000
+ 277 2.00804 1.00000 2.00804 1.00000
+ 278 2.02524 1.00000 2.02524 1.00000
+ 279 2.06795 1.00000 2.06795 1.00000
+ 280 2.09172 1.00000 2.09172 1.00000
+ 281 2.12365 1.00000 2.12365 1.00000
+ 282 2.17344 1.00000 2.17344 1.00000
+ 283 2.18155 1.00000 2.18155 1.00000
+ 284 2.20291 1.00000 2.20291 1.00000
+ 285 2.20632 1.00000 2.20632 1.00000
+ 286 2.24351 1.00000 2.24351 1.00000
+ 287 2.26560 1.00000 2.26560 1.00000
+ 288 2.34231 1.00000 2.34231 1.00000
+ 289 2.36134 1.00000 2.36134 1.00000
+ 290 2.44336 1.00000 2.44336 1.00000
+ 291 2.47692 1.00000 2.47692 1.00000
+ 292 2.58071 1.00000 2.58071 1.00000
+ 293 2.59620 1.00000 2.59620 1.00000
+ 294 2.61489 1.00000 2.61489 1.00000
+ 295 2.71695 1.00000 2.71695 1.00000
+ 296 2.73327 1.00000 2.73327 1.00000
+ 297 2.91198 1.00000 2.91198 1.00000
+ 298 2.94516 1.00000 2.94516 1.00000
+ 299 2.95138 1.00000 2.95138 1.00000
+ 300 2.96100 1.00000 2.96100 1.00000
+ 301 2.97173 1.00000 2.97173 1.00000
+ 302 2.97237 1.00000 2.97237 1.00000
+ 303 3.00171 1.00000 3.00171 1.00000
+ 304 3.00479 1.00000 3.00479 1.00000
+ 305 3.11464 1.00000 3.11464 1.00000
+ 306 3.14751 1.00000 3.14751 1.00000
+ 307 3.45858 1.00000 3.45858 1.00000
+ 308 3.46754 1.00000 3.46754 1.00000
+ 309 3.47655 1.00000 3.47655 1.00000
+ 310 3.48425 1.00000 3.48425 1.00000
+ 311 3.50144 1.00000 3.50144 1.00000
+ 312 3.52203 1.00000 3.52203 1.00000
+ 313 3.53137 1.00000 3.53137 1.00000
+ 314 3.53762 1.00000 3.53762 1.00000
+ 315 3.55550 1.00000 3.55550 1.00000
+ 316 3.57965 1.00000 3.57965 1.00000
+ 317 3.58771 1.00000 3.58771 1.00000
+ 318 3.61701 1.00000 3.61701 1.00000
+ 319 3.64986 1.00000 3.64986 1.00000
+ 320 3.65247 1.00000 3.65247 1.00000
+ 321 3.66930 1.00000 3.66930 1.00000
+ 322 3.67024 1.00000 3.67024 1.00000
+ 323 3.67656 1.00000 3.67656 1.00000
+ 324 3.69827 1.00000 3.69827 1.00000
+ 325 3.70627 1.00000 3.70627 1.00000
+ 326 3.74794 1.00000 3.74794 1.00000
+ 327 3.75120 1.00000 3.75120 1.00000
+ 328 3.78712 1.00000 3.78712 1.00000
+ 329 3.79294 1.00000 3.79294 1.00000
+ 330 3.79523 1.00000 3.79523 1.00000
+ 331 3.81994 0.99999 3.81994 0.99999
+ 332 3.83222 0.99999 3.83222 0.99999
+ 333 3.83601 0.99999 3.83601 0.99999
+ 334 3.83727 0.99999 3.83727 0.99999
+ 335 3.86495 0.99999 3.86495 0.99999
+ 336 3.87750 0.99999 3.87750 0.99999
+ 337 3.88353 0.99999 3.88353 0.99999
+ 338 3.91096 0.99999 3.91096 0.99999
+ 339 3.91114 0.99999 3.91114 0.99999
+ 340 3.92523 0.99998 3.92523 0.99998
+ 341 3.95019 0.99998 3.95019 0.99998
+ 342 3.96313 0.99998 3.96313 0.99998
+ 343 3.97598 0.99997 3.97598 0.99997
+ 344 3.98978 0.99997 3.98978 0.99997
+ 345 4.01494 0.99996 4.01494 0.99996
+ 346 4.02512 0.99996 4.02512 0.99996
+ 347 4.03217 0.99995 4.03217 0.99995
+ 348 4.05262 0.99994 4.05262 0.99994
+ 349 4.05424 0.99994 4.05424 0.99994
+ 350 4.08616 0.99992 4.08616 0.99992
+ 351 4.10898 0.99990 4.10898 0.99990
+ 352 4.10947 0.99990 4.10947 0.99990
+ 353 4.11290 0.99990 4.11290 0.99990
+ 354 4.12308 0.99989 4.12308 0.99989
+ 355 4.12777 0.99988 4.12777 0.99988
+ 356 4.17151 0.99982 4.17151 0.99982
+ 357 4.19356 0.99977 4.19356 0.99977
+ 358 4.19667 0.99976 4.19667 0.99976
+ 359 4.21590 0.99971 4.21590 0.99971
+ 360 4.23742 0.99964 4.23742 0.99964
+ 361 4.25710 0.99957 4.25710 0.99957
+ 362 4.27171 0.99950 4.27171 0.99950
+ 363 4.30258 0.99932 4.30258 0.99932
+ 364 4.33924 0.99902 4.33924 0.99902
+ 365 4.34303 0.99898 4.34303 0.99898
+ 366 4.37747 0.99856 4.37747 0.99856
+ 367 4.39925 0.99821 4.39925 0.99821
+ 368 4.44713 0.99711 4.44713 0.99711
+ 369 4.46286 0.99662 4.46286 0.99662
+ 370 4.54532 0.99233 4.54532 0.99233
+ 371 4.57360 0.98985 4.57360 0.98985
+ 372 4.58000 0.98919 4.58000 0.98919
+ 373 4.58095 0.98909 4.58095 0.98909
+ 374 4.61952 0.98403 4.61952 0.98403
+ 375 4.87258 0.83069 4.87258 0.83069
+ 376 4.90765 0.77553 4.90765 0.77553
+ 377 4.96218 0.66698 4.96218 0.66698
+ 378 4.96797 0.65400 4.96797 0.65400
+ 379 4.97245 0.64378 4.97245 0.64378
+ 380 9.68719 0.00000 9.68719 0.00000
+ 381 12.08155 0.00000 12.08155 0.00000
+ 382 12.09486 0.00000 12.09486 0.00000
+ 383 12.66014 0.00000 12.66014 0.00000
+ 384 12.67956 0.00000 12.67956 0.00000
+ 385 12.78278 0.00000 12.78278 0.00000
+ 386 12.78313 0.00000 12.78313 0.00000
+ 387 12.78992 0.00000 12.78992 0.00000
+ 388 12.85486 0.00000 12.85486 0.00000
+ 389 12.91292 0.00000 12.91292 0.00000
+ 390 12.92603 0.00000 12.92603 0.00000
+ 391 12.96789 0.00000 12.96789 0.00000
+ 392 13.01768 0.00000 13.01768 0.00000
+ 393 13.26045 0.00000 13.26045 0.00000
+ 394 13.31554 0.00000 13.31554 0.00000
+ 395 13.39827 0.00000 13.39827 0.00000
+ 396 13.49614 0.00000 13.49614 0.00000
+ 397 14.08743 0.00000 14.08743 0.00000
+ 398 14.11533 0.00000 14.11533 0.00000
+ 399 14.12866 0.00000 14.12866 0.00000
+ 400 14.13877 0.00000 14.13877 0.00000
+ 401 14.14505 0.00000 14.14505 0.00000
+ 402 14.14594 0.00000 14.14594 0.00000
+ 403 14.24031 0.00000 14.24031 0.00000
+ 404 14.72270 0.00000 14.72270 0.00000
+ 405 14.72422 0.00000 14.72422 0.00000
+ 406 14.73462 0.00000 14.73462 0.00000
+ 407 14.74246 0.00000 14.74246 0.00000
+ 408 14.75747 0.00000 14.75747 0.00000
+ 409 14.77432 0.00000 14.77432 0.00000
+ 410 14.99897 0.00000 14.99897 0.00000
+ 411 15.02956 0.00000 15.02956 0.00000
+ 412 15.03629 0.00000 15.03629 0.00000
+ 413 15.07410 0.00000 15.07410 0.00000
+ 414 15.08523 0.00000 15.08523 0.00000
+ 415 15.16220 0.00000 15.16220 0.00000
+ 416 15.29639 0.00000 15.29639 0.00000
+ 417 15.31986 0.00000 15.31986 0.00000
+ 418 15.32631 0.00000 15.32631 0.00000
+ 419 15.42996 0.00000 15.42996 0.00000
+ 420 15.46885 0.00000 15.46885 0.00000
+ 421 15.46930 0.00000 15.46930 0.00000
+ 422 15.48058 0.00000 15.48058 0.00000
+ 423 15.48642 0.00000 15.48642 0.00000
+ 424 15.53314 0.00000 15.53314 0.00000
+ 425 15.56547 0.00000 15.56547 0.00000
+ 426 15.58582 0.00000 15.58582 0.00000
+ 427 15.61201 0.00000 15.61201 0.00000
+ 428 15.65142 0.00000 15.65142 0.00000
+ 429 15.70867 0.00000 15.70867 0.00000
+ 430 15.86860 0.00000 15.86860 0.00000
+ 431 16.05446 0.00000 16.05446 0.00000
+ 432 16.05615 0.00000 16.05615 0.00000
+ 433 16.12471 0.00000 16.12471 0.00000
+ 434 16.17282 0.00000 16.17282 0.00000
+ 435 16.20242 0.00000 16.20242 0.00000
+ 436 16.29620 0.00000 16.29620 0.00000
+ 437 16.30572 0.00000 16.30572 0.00000
+ 438 16.33076 0.00000 16.33076 0.00000
+ 439 16.51783 0.00000 16.51783 0.00000
+ 440 16.51804 0.00000 16.51804 0.00000
+ 441 16.56041 0.00000 16.56041 0.00000
+ 442 16.57812 0.00000 16.57812 0.00000
+ 443 16.60198 0.00000 16.60198 0.00000
+ 444 16.60953 0.00000 16.60953 0.00000
+ 445 16.63864 0.00000 16.63864 0.00000
+ 446 16.64187 0.00000 16.64187 0.00000
+ 447 16.65506 0.00000 16.65506 0.00000
+ 448 16.68218 0.00000 16.68218 0.00000
+ 449 16.72623 0.00000 16.72623 0.00000
+ 450 16.72745 0.00000 16.72745 0.00000
+ 451 16.73473 0.00000 16.73473 0.00000
+ 452 16.87851 0.00000 16.87851 0.00000
+ 453 16.96063 0.00000 16.96063 0.00000
+ 454 16.99616 0.00000 16.99616 0.00000
+ 455 16.99777 0.00000 16.99777 0.00000
+ 456 17.08661 0.00000 17.08661 0.00000
+ 457 17.09197 0.00000 17.09197 0.00000
+ 458 17.10446 0.00000 17.10446 0.00000
+
+Fermi level: 5.03163
+
+Gap: 4.715 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.20147 -0.62684 0.16393
+ 1 Mg -0.58951 -0.09965 0.32544
+ 2 Mg -0.39541 0.52595 0.16559
+ 3 Mg -0.00799 -0.00135 0.00441
+ 4 Mg 0.02737 0.00179 0.02220
+ 5 Mg -0.03212 0.00076 0.01818
+ 6 Mg 0.60014 -0.09463 0.33349
+ 7 Mg -0.00468 -0.00079 0.00258
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.05169 -0.04099 -0.00129
+ 10 Mg -0.03092 -0.01142 0.01662
+ 11 Mg 0.01407 0.02784 0.00428
+ 12 Mg -0.03410 -0.00576 0.01882
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.01710 0.05624 -0.01376
+ 15 Mg 0.00085 0.01201 -0.02651
+ 16 Mg -0.03517 0.02631 0.04924
+ 17 Mg 0.00008 -0.19606 0.66475
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00008 0.19606 -0.66475
+ 20 Mg 0.20347 0.43981 0.50323
+ 21 Mg 0.02542 -0.00757 0.01200
+ 22 Mg -0.00424 0.00212 -0.03497
+ 23 Mg -0.01055 0.02368 0.01787
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.01055 -0.02368 -0.01787
+ 26 Mg 0.00424 -0.00212 0.03497
+ 27 Mg -0.02542 0.00757 -0.01200
+ 28 Mg -0.20347 -0.43981 -0.50323
+ 29 Mg 0.00468 0.00079 -0.00258
+ 30 Mg -0.60014 0.09463 -0.33349
+ 31 Mg 0.03517 -0.02631 -0.04924
+ 32 Mg -0.00085 -0.01201 0.02651
+ 33 Mg 0.01710 -0.05624 0.01376
+ 34 Mg 0.03410 0.00576 -0.01882
+ 35 Mg -0.01407 -0.02784 -0.00428
+ 36 Mg -0.00000 0.00000 0.00000
+ 37 Mg 0.03092 0.01142 -0.01662
+ 38 Mg 0.05169 0.04099 0.00129
+ 39 Mg 0.58951 0.09965 -0.32544
+ 40 Mg 0.00000 -0.00000 0.00000
+ 41 Mg 0.03212 -0.00076 -0.01818
+ 42 Mg -0.02737 -0.00179 -0.02220
+ 43 Mg 0.00799 0.00135 -0.00441
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.39541 -0.52595 -0.16559
+ 46 Mg 0.20147 0.62684 -0.16393
+ 47 O 0.01147 0.01694 -0.04130
+ 48 O -0.01384 0.00766 -0.03976
+ 49 O -0.01194 -0.02683 -0.03892
+ 50 O -0.00543 -0.00108 -0.00291
+ 51 O 0.01384 -0.00766 0.03976
+ 52 O -0.04614 -0.00207 0.01127
+ 53 O -0.01147 -0.01694 0.04130
+ 54 O -0.06897 -0.07386 0.09807
+ 55 O -0.03293 -0.01130 0.03238
+ 56 O 0.00543 0.00108 0.00291
+ 57 O -0.00304 -0.01236 0.00052
+ 58 O 0.01194 0.02683 0.03892
+ 59 O -0.01770 0.03550 0.01672
+ 60 O -0.00509 0.01098 0.00397
+ 61 O 0.06530 0.00840 0.12087
+ 62 O -0.38841 0.32883 0.80718
+ 63 O -0.13442 0.03948 0.01421
+ 64 O 0.04423 -0.00752 0.01055
+ 65 O 0.39462 -0.73546 0.48964
+ 66 O -0.77924 -0.52620 -0.16258
+ 67 O 0.00620 -0.00972 0.00826
+ 68 O -0.01215 -0.03926 0.02031
+ 69 O -0.01369 -0.04081 0.00061
+ 70 O 0.01946 0.02810 0.03477
+ 71 O 0.00299 0.12360 0.04326
+ 72 O -0.03285 0.03165 0.00453
+ 73 O 0.02794 -0.00528 0.03197
+ 74 O 0.77924 0.52620 0.16258
+ 75 O -0.39462 0.73546 -0.48964
+ 76 O 0.13442 -0.03948 -0.01421
+ 77 O 0.38841 -0.32883 -0.80718
+ 78 O -0.06530 -0.00840 -0.12087
+ 79 O -0.00058 0.00007 0.00623
+ 80 O 0.03285 -0.03165 -0.00453
+ 81 O -0.00299 -0.12360 -0.04326
+ 82 O 0.01369 0.04081 -0.00061
+ 83 O 0.01215 0.03926 -0.02031
+ 84 O -0.00620 0.00972 -0.00826
+ 85 O 0.03293 0.01130 -0.03238
+ 86 O 0.06897 0.07386 -0.09807
+ 87 O -0.02794 0.00528 -0.03197
+ 88 O 0.04614 0.00207 -0.01127
+ 89 O 0.00509 -0.01098 -0.00397
+ 90 O 0.01770 -0.03550 -0.01672
+ 91 O 0.00058 -0.00007 -0.00623
+ 92 O 0.00304 0.01236 -0.00052
+ 93 O -0.04423 0.00752 -0.01055
+ 94 O -0.01946 -0.02810 -0.03477
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301041 0.080524 7.814839 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.628695 -2.180812 7.122501 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.177019 5.263315 7.814973 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424755 2.894073 7.089357 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858695 0.144999 7.800531 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715510 0.579146 6.381980 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.629766 -2.180316 7.123387 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000514 -1.736568 5.671607 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.004779 5.205515 7.798061 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.571309 5.642174 6.381995 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713615 2.896813 7.089559 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859732 3.327641 5.673330 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.422932 0.584110 6.379220 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856287 1.014281 4.959848 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.715572 1.449617 3.549089 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136653 -1.756575 5.739454 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000073 -0.848146 2.767531 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.589134 5.688552 6.431772 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.002553 6.076813 4.963453 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568956 6.511838 3.541048 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279429 3.330514 5.673095 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855042 4.194236 2.833890 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.993342 1.012913 4.965937 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421834 1.447938 3.543532 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.835252 1.836199 2.075213 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.137094 -0.868154 2.835378 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.506814 -0.424405 1.383598 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.139959 6.075134 4.957896 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568100 6.510470 3.547137 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.001455 6.940641 2.127764 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.284118 4.197110 2.833655 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.710771 4.627938 1.417426 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.995696 1.882577 2.124990 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.429166 2.319236 0.708924 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.765275 -0.423910 1.384484 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139896 6.945605 2.125005 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.565692 7.379751 0.706453 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.849141 4.630678 1.417628 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.601406 2.261436 0.692012 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.725428 7.444227 0.692146 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281524 -0.142893 4.603587 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279080 7.670229 3.894844 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.423240 4.917300 4.603871 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.135952 2.604514 3.898761 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.854694 -0.145478 4.612140 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.843997 0.289205 3.191394 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857137 7.667644 3.903397 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.841486 8.095712 2.491650 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.276987 8.536508 1.066665 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.711566 4.920237 4.608224 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992392 5.352969 3.190194 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.001147 2.607451 3.903113 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.703133 3.042444 2.483037 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136076 3.474009 1.063733 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.719232 0.290302 3.203141 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.895411 0.757015 1.854290 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.834486 1.161873 0.355922 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.716786 8.102716 2.482457 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.816004 8.462981 1.113120 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.633121 6.313605 8.135881 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856753 5.353166 3.191006 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.713239 5.784174 1.774414 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.991203 6.218246 0.354397 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570402 3.041735 2.484750 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000332 3.486208 1.068030 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.564969 1.305718 8.152813 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.283447 0.723026 1.775617 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.791265 1.211146 0.371104 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.240391 -0.938230 7.393865 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.410099 6.362878 8.151062 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.319798 6.767736 6.652694 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.705155 7.234449 5.303844 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424247 5.788348 1.772986 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.859418 6.219033 0.354172 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424055 4.038543 7.438954 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.566816 1.306505 8.152588 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.137626 1.740576 6.732571 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567634 2.171585 5.315979 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.852600 -1.011757 7.440319 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.417100 -0.570962 6.015335 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859061 6.801725 6.731368 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.419610 7.235546 5.315591 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711690 4.050742 7.443252 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.278746 4.482307 6.023948 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.000140 1.736403 6.733999 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568006 2.171782 5.316790 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.707601 -0.577966 6.024528 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853985 4.483016 6.022235 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:20:35 -489.782531 -1.80 -0.0000
+iter: 2 23:20:43 -489.405479 -2.89 -2.38 -0.0000
+iter: 3 23:20:52 -489.047677 -2.61 -2.49 -0.0000
+iter: 4 23:21:00 -489.096033c -3.80 -2.67 -0.0000
+iter: 5 23:21:09 -488.963296c -2.97 -2.69 -0.0000
+iter: 6 23:21:18 -488.990629c -3.11 -3.07 -0.0000
+iter: 7 23:21:27 -488.956855c -3.75 -2.92 -0.0000
+iter: 8 23:21:36 -488.956738c -4.80 -3.36 -0.0000
+iter: 9 23:21:45 -488.956563c -5.58 -3.44 -0.0000
+iter: 10 23:21:54 -488.955455c -5.21 -3.52 -0.0000
+iter: 11 23:22:04 -488.955334c -5.47 -3.81 -0.0000
+iter: 12 23:22:14 -488.955283c -5.86 -3.90 -0.0000
+iter: 13 23:22:24 -488.955198c -6.13 -3.97 -0.0000
+iter: 14 23:22:33 -488.955203c -6.69 -4.22c -0.0000
+iter: 15 23:22:43 -488.955224c -7.50c -4.48c -0.0000
+
+Converged after 15 iterations.
+
+Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +184.874367
+Potential: -24.929990
+External: +0.000000
+XC: -641.280941
+Entropy (-ST): -0.680454
+Local: -7.278434
+SIC: +0.000000
+--------------------------
+Free energy: -489.295451
+Extrapolated: -488.955224
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.51466 1.00000 -67.51466 1.00000
+ 1 -67.51413 1.00000 -67.51413 1.00000
+ 2 -67.50920 1.00000 -67.50920 1.00000
+ 3 -67.50878 1.00000 -67.50878 1.00000
+ 4 -67.47767 1.00000 -67.47767 1.00000
+ 5 -67.47759 1.00000 -67.47759 1.00000
+ 6 -67.47734 1.00000 -67.47734 1.00000
+ 7 -67.47730 1.00000 -67.47730 1.00000
+ 8 -67.46912 1.00000 -67.46912 1.00000
+ 9 -67.46902 1.00000 -67.46902 1.00000
+ 10 -67.46892 1.00000 -67.46892 1.00000
+ 11 -67.46888 1.00000 -67.46888 1.00000
+ 12 -67.46715 1.00000 -67.46715 1.00000
+ 13 -67.46698 1.00000 -67.46698 1.00000
+ 14 -67.46569 1.00000 -67.46569 1.00000
+ 15 -67.46568 1.00000 -67.46568 1.00000
+ 16 -67.46224 1.00000 -67.46224 1.00000
+ 17 -67.46199 1.00000 -67.46199 1.00000
+ 18 -67.46047 1.00000 -67.46047 1.00000
+ 19 -67.46043 1.00000 -67.46043 1.00000
+ 20 -67.45556 1.00000 -67.45556 1.00000
+ 21 -67.45547 1.00000 -67.45547 1.00000
+ 22 -67.44745 1.00000 -67.44745 1.00000
+ 23 -67.44341 1.00000 -67.44341 1.00000
+ 24 -67.44333 1.00000 -67.44333 1.00000
+ 25 -67.43550 1.00000 -67.43550 1.00000
+ 26 -67.43363 1.00000 -67.43363 1.00000
+ 27 -67.39685 1.00000 -67.39685 1.00000
+ 28 -67.39682 1.00000 -67.39682 1.00000
+ 29 -67.38918 1.00000 -67.38918 1.00000
+ 30 -67.38834 1.00000 -67.38834 1.00000
+ 31 -67.38720 1.00000 -67.38720 1.00000
+ 32 -67.38657 1.00000 -67.38657 1.00000
+ 33 -67.38574 1.00000 -67.38574 1.00000
+ 34 -67.38434 1.00000 -67.38434 1.00000
+ 35 -67.38432 1.00000 -67.38432 1.00000
+ 36 -67.38331 1.00000 -67.38331 1.00000
+ 37 -67.38033 1.00000 -67.38033 1.00000
+ 38 -67.38024 1.00000 -67.38024 1.00000
+ 39 -67.37871 1.00000 -67.37871 1.00000
+ 40 -67.37845 1.00000 -67.37845 1.00000
+ 41 -67.28911 1.00000 -67.28911 1.00000
+ 42 -67.28909 1.00000 -67.28909 1.00000
+ 43 -67.28909 1.00000 -67.28909 1.00000
+ 44 -67.28906 1.00000 -67.28906 1.00000
+ 45 -67.26878 1.00000 -67.26878 1.00000
+ 46 -67.26877 1.00000 -67.26877 1.00000
+ 47 -34.31962 1.00000 -34.31962 1.00000
+ 48 -34.31233 1.00000 -34.31233 1.00000
+ 49 -34.30829 1.00000 -34.30829 1.00000
+ 50 -34.30494 1.00000 -34.30494 1.00000
+ 51 -34.30329 1.00000 -34.30329 1.00000
+ 52 -34.29807 1.00000 -34.29807 1.00000
+ 53 -34.29734 1.00000 -34.29734 1.00000
+ 54 -34.29542 1.00000 -34.29542 1.00000
+ 55 -34.29414 1.00000 -34.29414 1.00000
+ 56 -34.29174 1.00000 -34.29174 1.00000
+ 57 -34.28560 1.00000 -34.28560 1.00000
+ 58 -34.28419 1.00000 -34.28419 1.00000
+ 59 -34.27825 1.00000 -34.27825 1.00000
+ 60 -34.27561 1.00000 -34.27561 1.00000
+ 61 -34.27187 1.00000 -34.27187 1.00000
+ 62 -34.27022 1.00000 -34.27022 1.00000
+ 63 -34.26934 1.00000 -34.26934 1.00000
+ 64 -34.26663 1.00000 -34.26663 1.00000
+ 65 -34.26498 1.00000 -34.26498 1.00000
+ 66 -34.26477 1.00000 -34.26477 1.00000
+ 67 -34.26411 1.00000 -34.26411 1.00000
+ 68 -34.26272 1.00000 -34.26272 1.00000
+ 69 -34.26061 1.00000 -34.26061 1.00000
+ 70 -34.25975 1.00000 -34.25975 1.00000
+ 71 -34.25957 1.00000 -34.25957 1.00000
+ 72 -34.25889 1.00000 -34.25889 1.00000
+ 73 -34.25865 1.00000 -34.25865 1.00000
+ 74 -34.25733 1.00000 -34.25733 1.00000
+ 75 -34.25725 1.00000 -34.25725 1.00000
+ 76 -34.25665 1.00000 -34.25665 1.00000
+ 77 -34.25568 1.00000 -34.25568 1.00000
+ 78 -34.25543 1.00000 -34.25543 1.00000
+ 79 -34.25348 1.00000 -34.25348 1.00000
+ 80 -34.25334 1.00000 -34.25334 1.00000
+ 81 -34.25192 1.00000 -34.25192 1.00000
+ 82 -34.25128 1.00000 -34.25128 1.00000
+ 83 -34.25061 1.00000 -34.25061 1.00000
+ 84 -34.24958 1.00000 -34.24958 1.00000
+ 85 -34.24944 1.00000 -34.24944 1.00000
+ 86 -34.24752 1.00000 -34.24752 1.00000
+ 87 -34.24547 1.00000 -34.24547 1.00000
+ 88 -34.24509 1.00000 -34.24509 1.00000
+ 89 -34.24471 1.00000 -34.24471 1.00000
+ 90 -34.24447 1.00000 -34.24447 1.00000
+ 91 -34.24276 1.00000 -34.24276 1.00000
+ 92 -34.24010 1.00000 -34.24010 1.00000
+ 93 -34.23795 1.00000 -34.23795 1.00000
+ 94 -34.23750 1.00000 -34.23750 1.00000
+ 95 -34.23744 1.00000 -34.23744 1.00000
+ 96 -34.23612 1.00000 -34.23612 1.00000
+ 97 -34.23515 1.00000 -34.23515 1.00000
+ 98 -34.23376 1.00000 -34.23376 1.00000
+ 99 -34.23304 1.00000 -34.23304 1.00000
+ 100 -34.23301 1.00000 -34.23301 1.00000
+ 101 -34.23254 1.00000 -34.23254 1.00000
+ 102 -34.23199 1.00000 -34.23199 1.00000
+ 103 -34.23106 1.00000 -34.23106 1.00000
+ 104 -34.22940 1.00000 -34.22940 1.00000
+ 105 -34.22925 1.00000 -34.22925 1.00000
+ 106 -34.22879 1.00000 -34.22879 1.00000
+ 107 -34.22613 1.00000 -34.22613 1.00000
+ 108 -34.22429 1.00000 -34.22429 1.00000
+ 109 -34.22400 1.00000 -34.22400 1.00000
+ 110 -34.22361 1.00000 -34.22361 1.00000
+ 111 -34.22341 1.00000 -34.22341 1.00000
+ 112 -34.22301 1.00000 -34.22301 1.00000
+ 113 -34.22050 1.00000 -34.22050 1.00000
+ 114 -34.22050 1.00000 -34.22050 1.00000
+ 115 -34.21933 1.00000 -34.21933 1.00000
+ 116 -34.21832 1.00000 -34.21832 1.00000
+ 117 -34.21814 1.00000 -34.21814 1.00000
+ 118 -34.21802 1.00000 -34.21802 1.00000
+ 119 -34.21434 1.00000 -34.21434 1.00000
+ 120 -34.21394 1.00000 -34.21394 1.00000
+ 121 -34.21294 1.00000 -34.21294 1.00000
+ 122 -34.21213 1.00000 -34.21213 1.00000
+ 123 -34.21090 1.00000 -34.21090 1.00000
+ 124 -34.20891 1.00000 -34.20891 1.00000
+ 125 -34.20330 1.00000 -34.20330 1.00000
+ 126 -34.20186 1.00000 -34.20186 1.00000
+ 127 -34.20049 1.00000 -34.20049 1.00000
+ 128 -34.19363 1.00000 -34.19363 1.00000
+ 129 -34.19121 1.00000 -34.19121 1.00000
+ 130 -34.19115 1.00000 -34.19115 1.00000
+ 131 -34.18877 1.00000 -34.18877 1.00000
+ 132 -34.18050 1.00000 -34.18050 1.00000
+ 133 -34.18031 1.00000 -34.18031 1.00000
+ 134 -34.17714 1.00000 -34.17714 1.00000
+ 135 -34.17672 1.00000 -34.17672 1.00000
+ 136 -34.17600 1.00000 -34.17600 1.00000
+ 137 -34.17429 1.00000 -34.17429 1.00000
+ 138 -34.17378 1.00000 -34.17378 1.00000
+ 139 -34.17320 1.00000 -34.17320 1.00000
+ 140 -34.17318 1.00000 -34.17318 1.00000
+ 141 -34.17122 1.00000 -34.17122 1.00000
+ 142 -34.17024 1.00000 -34.17024 1.00000
+ 143 -34.17004 1.00000 -34.17004 1.00000
+ 144 -34.16983 1.00000 -34.16983 1.00000
+ 145 -34.16929 1.00000 -34.16929 1.00000
+ 146 -34.16788 1.00000 -34.16788 1.00000
+ 147 -34.16669 1.00000 -34.16669 1.00000
+ 148 -34.16514 1.00000 -34.16514 1.00000
+ 149 -34.16482 1.00000 -34.16482 1.00000
+ 150 -34.15623 1.00000 -34.15623 1.00000
+ 151 -34.15426 1.00000 -34.15426 1.00000
+ 152 -34.15272 1.00000 -34.15272 1.00000
+ 153 -34.15117 1.00000 -34.15117 1.00000
+ 154 -34.14919 1.00000 -34.14919 1.00000
+ 155 -34.14886 1.00000 -34.14886 1.00000
+ 156 -34.14670 1.00000 -34.14670 1.00000
+ 157 -34.14608 1.00000 -34.14608 1.00000
+ 158 -34.14510 1.00000 -34.14510 1.00000
+ 159 -34.14451 1.00000 -34.14451 1.00000
+ 160 -34.14419 1.00000 -34.14419 1.00000
+ 161 -34.14392 1.00000 -34.14392 1.00000
+ 162 -34.14357 1.00000 -34.14357 1.00000
+ 163 -34.14240 1.00000 -34.14240 1.00000
+ 164 -34.13733 1.00000 -34.13733 1.00000
+ 165 -34.13639 1.00000 -34.13639 1.00000
+ 166 -34.13627 1.00000 -34.13627 1.00000
+ 167 -34.13530 1.00000 -34.13530 1.00000
+ 168 -34.13430 1.00000 -34.13430 1.00000
+ 169 -34.13342 1.00000 -34.13342 1.00000
+ 170 -34.07092 1.00000 -34.07092 1.00000
+ 171 -34.06939 1.00000 -34.06939 1.00000
+ 172 -34.06927 1.00000 -34.06927 1.00000
+ 173 -34.06857 1.00000 -34.06857 1.00000
+ 174 -34.06841 1.00000 -34.06841 1.00000
+ 175 -34.06808 1.00000 -34.06808 1.00000
+ 176 -34.06788 1.00000 -34.06788 1.00000
+ 177 -34.06757 1.00000 -34.06757 1.00000
+ 178 -34.05703 1.00000 -34.05703 1.00000
+ 179 -34.05562 1.00000 -34.05562 1.00000
+ 180 -34.05483 1.00000 -34.05483 1.00000
+ 181 -34.05387 1.00000 -34.05387 1.00000
+ 182 -34.05034 1.00000 -34.05034 1.00000
+ 183 -34.04871 1.00000 -34.04871 1.00000
+ 184 -34.04846 1.00000 -34.04846 1.00000
+ 185 -34.04754 1.00000 -34.04754 1.00000
+ 186 -34.03474 1.00000 -34.03474 1.00000
+ 187 -34.03466 1.00000 -34.03466 1.00000
+ 188 -12.72189 1.00000 -12.72189 1.00000
+ 189 -12.14133 1.00000 -12.14133 1.00000
+ 190 -12.12658 1.00000 -12.12658 1.00000
+ 191 -12.06263 1.00000 -12.06263 1.00000
+ 192 -12.04757 1.00000 -12.04757 1.00000
+ 193 -12.02430 1.00000 -12.02430 1.00000
+ 194 -12.01007 1.00000 -12.01007 1.00000
+ 195 -11.97492 1.00000 -11.97492 1.00000
+ 196 -11.93776 1.00000 -11.93776 1.00000
+ 197 -11.88456 1.00000 -11.88456 1.00000
+ 198 -11.85936 1.00000 -11.85936 1.00000
+ 199 -11.83779 1.00000 -11.83779 1.00000
+ 200 -11.76258 1.00000 -11.76258 1.00000
+ 201 -11.65606 1.00000 -11.65606 1.00000
+ 202 -11.65214 1.00000 -11.65214 1.00000
+ 203 -11.63772 1.00000 -11.63772 1.00000
+ 204 -11.58254 1.00000 -11.58254 1.00000
+ 205 -11.49286 1.00000 -11.49286 1.00000
+ 206 -11.48019 1.00000 -11.48019 1.00000
+ 207 -11.46728 1.00000 -11.46728 1.00000
+ 208 -11.44255 1.00000 -11.44255 1.00000
+ 209 -11.42787 1.00000 -11.42787 1.00000
+ 210 -11.42746 1.00000 -11.42746 1.00000
+ 211 -11.41812 1.00000 -11.41812 1.00000
+ 212 -11.39460 1.00000 -11.39460 1.00000
+ 213 -11.36443 1.00000 -11.36443 1.00000
+ 214 -11.34281 1.00000 -11.34281 1.00000
+ 215 -11.34219 1.00000 -11.34219 1.00000
+ 216 -11.33126 1.00000 -11.33126 1.00000
+ 217 -11.32544 1.00000 -11.32544 1.00000
+ 218 -11.30790 1.00000 -11.30790 1.00000
+ 219 -11.30050 1.00000 -11.30050 1.00000
+ 220 -11.28676 1.00000 -11.28676 1.00000
+ 221 -11.27755 1.00000 -11.27755 1.00000
+ 222 -11.27703 1.00000 -11.27703 1.00000
+ 223 -11.26587 1.00000 -11.26587 1.00000
+ 224 -11.26338 1.00000 -11.26338 1.00000
+ 225 -11.25769 1.00000 -11.25769 1.00000
+ 226 -11.23998 1.00000 -11.23998 1.00000
+ 227 -11.23419 1.00000 -11.23419 1.00000
+ 228 -11.22468 1.00000 -11.22468 1.00000
+ 229 -11.21311 1.00000 -11.21311 1.00000
+ 230 -11.16960 1.00000 -11.16960 1.00000
+ 231 -11.07006 1.00000 -11.07006 1.00000
+ 232 -11.04937 1.00000 -11.04937 1.00000
+ 233 -11.02705 1.00000 -11.02705 1.00000
+ 234 -11.00733 1.00000 -11.00733 1.00000
+ 235 -10.99925 1.00000 -10.99925 1.00000
+ 236 0.17020 1.00000 0.17020 1.00000
+ 237 0.17078 1.00000 0.17078 1.00000
+ 238 0.17165 1.00000 0.17165 1.00000
+ 239 0.26346 1.00000 0.26346 1.00000
+ 240 0.71795 1.00000 0.71795 1.00000
+ 241 0.72073 1.00000 0.72073 1.00000
+ 242 0.72136 1.00000 0.72136 1.00000
+ 243 0.99260 1.00000 0.99260 1.00000
+ 244 0.99331 1.00000 0.99331 1.00000
+ 245 1.00585 1.00000 1.00585 1.00000
+ 246 1.00605 1.00000 1.00605 1.00000
+ 247 1.04498 1.00000 1.04498 1.00000
+ 248 1.07939 1.00000 1.07939 1.00000
+ 249 1.18168 1.00000 1.18168 1.00000
+ 250 1.19388 1.00000 1.19388 1.00000
+ 251 1.20457 1.00000 1.20457 1.00000
+ 252 1.22475 1.00000 1.22475 1.00000
+ 253 1.25049 1.00000 1.25049 1.00000
+ 254 1.25844 1.00000 1.25844 1.00000
+ 255 1.27053 1.00000 1.27053 1.00000
+ 256 1.27630 1.00000 1.27630 1.00000
+ 257 1.29615 1.00000 1.29615 1.00000
+ 258 1.30824 1.00000 1.30824 1.00000
+ 259 1.31693 1.00000 1.31693 1.00000
+ 260 1.35619 1.00000 1.35619 1.00000
+ 261 1.36676 1.00000 1.36676 1.00000
+ 262 1.37361 1.00000 1.37361 1.00000
+ 263 1.37489 1.00000 1.37489 1.00000
+ 264 1.39996 1.00000 1.39996 1.00000
+ 265 1.48150 1.00000 1.48150 1.00000
+ 266 1.50612 1.00000 1.50612 1.00000
+ 267 1.52728 1.00000 1.52728 1.00000
+ 268 1.53949 1.00000 1.53949 1.00000
+ 269 1.57912 1.00000 1.57912 1.00000
+ 270 1.68052 1.00000 1.68052 1.00000
+ 271 1.73238 1.00000 1.73238 1.00000
+ 272 1.76733 1.00000 1.76733 1.00000
+ 273 1.76872 1.00000 1.76872 1.00000
+ 274 1.79364 1.00000 1.79364 1.00000
+ 275 1.86835 1.00000 1.86835 1.00000
+ 276 1.91078 1.00000 1.91078 1.00000
+ 277 2.03580 1.00000 2.03580 1.00000
+ 278 2.03941 1.00000 2.03941 1.00000
+ 279 2.08383 1.00000 2.08383 1.00000
+ 280 2.08390 1.00000 2.08390 1.00000
+ 281 2.12381 1.00000 2.12381 1.00000
+ 282 2.14710 1.00000 2.14710 1.00000
+ 283 2.18845 1.00000 2.18845 1.00000
+ 284 2.20009 1.00000 2.20009 1.00000
+ 285 2.20165 1.00000 2.20165 1.00000
+ 286 2.23216 1.00000 2.23216 1.00000
+ 287 2.24730 1.00000 2.24730 1.00000
+ 288 2.34554 1.00000 2.34554 1.00000
+ 289 2.37748 1.00000 2.37748 1.00000
+ 290 2.41311 1.00000 2.41311 1.00000
+ 291 2.48538 1.00000 2.48538 1.00000
+ 292 2.55558 1.00000 2.55558 1.00000
+ 293 2.55637 1.00000 2.55637 1.00000
+ 294 2.59899 1.00000 2.59899 1.00000
+ 295 2.60686 1.00000 2.60686 1.00000
+ 296 2.73269 1.00000 2.73269 1.00000
+ 297 2.87602 1.00000 2.87602 1.00000
+ 298 2.95191 1.00000 2.95191 1.00000
+ 299 2.95368 1.00000 2.95368 1.00000
+ 300 2.97621 1.00000 2.97621 1.00000
+ 301 2.97959 1.00000 2.97959 1.00000
+ 302 2.98041 1.00000 2.98041 1.00000
+ 303 2.98539 1.00000 2.98539 1.00000
+ 304 3.01451 1.00000 3.01451 1.00000
+ 305 3.11873 1.00000 3.11873 1.00000
+ 306 3.13207 1.00000 3.13207 1.00000
+ 307 3.47691 1.00000 3.47691 1.00000
+ 308 3.47934 1.00000 3.47934 1.00000
+ 309 3.50769 1.00000 3.50769 1.00000
+ 310 3.50894 1.00000 3.50894 1.00000
+ 311 3.52115 1.00000 3.52115 1.00000
+ 312 3.52548 1.00000 3.52548 1.00000
+ 313 3.53727 1.00000 3.53727 1.00000
+ 314 3.55563 1.00000 3.55563 1.00000
+ 315 3.56061 1.00000 3.56061 1.00000
+ 316 3.56131 1.00000 3.56131 1.00000
+ 317 3.58513 1.00000 3.58513 1.00000
+ 318 3.63508 1.00000 3.63508 1.00000
+ 319 3.64743 1.00000 3.64743 1.00000
+ 320 3.65246 1.00000 3.65246 1.00000
+ 321 3.65584 1.00000 3.65584 1.00000
+ 322 3.67914 1.00000 3.67914 1.00000
+ 323 3.68149 1.00000 3.68149 1.00000
+ 324 3.70453 1.00000 3.70453 1.00000
+ 325 3.72950 0.99999 3.72950 0.99999
+ 326 3.75640 0.99999 3.75640 0.99999
+ 327 3.75894 0.99999 3.75894 0.99999
+ 328 3.76613 0.99999 3.76613 0.99999
+ 329 3.81279 0.99999 3.81279 0.99999
+ 330 3.82158 0.99999 3.82158 0.99999
+ 331 3.83692 0.99999 3.83692 0.99999
+ 332 3.83748 0.99999 3.83748 0.99999
+ 333 3.83950 0.99998 3.83950 0.99998
+ 334 3.83953 0.99998 3.83953 0.99998
+ 335 3.85683 0.99998 3.85683 0.99998
+ 336 3.86197 0.99998 3.86197 0.99998
+ 337 3.88436 0.99998 3.88436 0.99998
+ 338 3.89024 0.99997 3.89024 0.99997
+ 339 3.92688 0.99996 3.92688 0.99996
+ 340 3.92713 0.99996 3.92713 0.99996
+ 341 3.95157 0.99995 3.95157 0.99995
+ 342 3.95857 0.99995 3.95857 0.99995
+ 343 3.98056 0.99994 3.98056 0.99994
+ 344 3.98212 0.99994 3.98212 0.99994
+ 345 4.00893 0.99992 4.00893 0.99992
+ 346 4.02087 0.99991 4.02087 0.99991
+ 347 4.02118 0.99991 4.02118 0.99991
+ 348 4.04239 0.99988 4.04239 0.99988
+ 349 4.07560 0.99984 4.07560 0.99984
+ 350 4.08272 0.99983 4.08272 0.99983
+ 351 4.08446 0.99982 4.08446 0.99982
+ 352 4.11020 0.99977 4.11020 0.99977
+ 353 4.12765 0.99973 4.12765 0.99973
+ 354 4.13201 0.99972 4.13201 0.99972
+ 355 4.13409 0.99971 4.13409 0.99971
+ 356 4.15632 0.99964 4.15632 0.99964
+ 357 4.15752 0.99964 4.15752 0.99964
+ 358 4.18024 0.99954 4.18024 0.99954
+ 359 4.19033 0.99949 4.19033 0.99949
+ 360 4.20337 0.99942 4.20337 0.99942
+ 361 4.20372 0.99942 4.20372 0.99942
+ 362 4.21010 0.99938 4.21010 0.99938
+ 363 4.22401 0.99929 4.22401 0.99929
+ 364 4.30054 0.99848 4.30054 0.99848
+ 365 4.31476 0.99825 4.31476 0.99825
+ 366 4.36242 0.99718 4.36242 0.99718
+ 367 4.40135 0.99584 4.40135 0.99584
+ 368 4.41708 0.99513 4.41708 0.99513
+ 369 4.45902 0.99262 4.45902 0.99262
+ 370 4.49160 0.98980 4.49160 0.98980
+ 371 4.53464 0.98441 4.53464 0.98441
+ 372 4.54113 0.98338 4.54113 0.98338
+ 373 4.54487 0.98275 4.54487 0.98275
+ 374 4.57283 0.97732 4.57283 0.97732
+ 375 4.74023 0.88985 4.74023 0.88985
+ 376 4.79146 0.82877 4.79146 0.82877
+ 377 4.89362 0.63537 4.89362 0.63537
+ 378 4.89381 0.63492 4.89381 0.63492
+ 379 4.89910 0.62258 4.89910 0.62258
+ 380 9.70834 0.00000 9.70834 0.00000
+ 381 12.11067 0.00000 12.11067 0.00000
+ 382 12.13149 0.00000 12.13149 0.00000
+ 383 12.71371 0.00000 12.71371 0.00000
+ 384 12.71867 0.00000 12.71867 0.00000
+ 385 12.83131 0.00000 12.83131 0.00000
+ 386 12.83742 0.00000 12.83742 0.00000
+ 387 12.84175 0.00000 12.84175 0.00000
+ 388 12.86140 0.00000 12.86140 0.00000
+ 389 12.94644 0.00000 12.94644 0.00000
+ 390 12.94701 0.00000 12.94701 0.00000
+ 391 12.97350 0.00000 12.97350 0.00000
+ 392 13.02719 0.00000 13.02719 0.00000
+ 393 13.29398 0.00000 13.29398 0.00000
+ 394 13.36097 0.00000 13.36097 0.00000
+ 395 13.36580 0.00000 13.36580 0.00000
+ 396 13.47579 0.00000 13.47579 0.00000
+ 397 14.12139 0.00000 14.12139 0.00000
+ 398 14.13720 0.00000 14.13720 0.00000
+ 399 14.15656 0.00000 14.15656 0.00000
+ 400 14.16829 0.00000 14.16829 0.00000
+ 401 14.18826 0.00000 14.18826 0.00000
+ 402 14.19713 0.00000 14.19713 0.00000
+ 403 14.24672 0.00000 14.24672 0.00000
+ 404 14.74392 0.00000 14.74392 0.00000
+ 405 14.76170 0.00000 14.76170 0.00000
+ 406 14.77132 0.00000 14.77132 0.00000
+ 407 14.79278 0.00000 14.79278 0.00000
+ 408 14.79648 0.00000 14.79648 0.00000
+ 409 14.80051 0.00000 14.80051 0.00000
+ 410 15.01713 0.00000 15.01713 0.00000
+ 411 15.02388 0.00000 15.02388 0.00000
+ 412 15.07015 0.00000 15.07015 0.00000
+ 413 15.08586 0.00000 15.08586 0.00000
+ 414 15.12671 0.00000 15.12671 0.00000
+ 415 15.15892 0.00000 15.15892 0.00000
+ 416 15.19937 0.00000 15.19937 0.00000
+ 417 15.38359 0.00000 15.38359 0.00000
+ 418 15.40577 0.00000 15.40577 0.00000
+ 419 15.48442 0.00000 15.48442 0.00000
+ 420 15.49090 0.00000 15.49090 0.00000
+ 421 15.51166 0.00000 15.51166 0.00000
+ 422 15.53718 0.00000 15.53718 0.00000
+ 423 15.53983 0.00000 15.53983 0.00000
+ 424 15.59912 0.00000 15.59912 0.00000
+ 425 15.61072 0.00000 15.61072 0.00000
+ 426 15.64707 0.00000 15.64707 0.00000
+ 427 15.66929 0.00000 15.66929 0.00000
+ 428 15.70699 0.00000 15.70699 0.00000
+ 429 15.72123 0.00000 15.72123 0.00000
+ 430 15.74999 0.00000 15.74999 0.00000
+ 431 16.12104 0.00000 16.12104 0.00000
+ 432 16.12967 0.00000 16.12967 0.00000
+ 433 16.20138 0.00000 16.20138 0.00000
+ 434 16.20985 0.00000 16.20985 0.00000
+ 435 16.23229 0.00000 16.23229 0.00000
+ 436 16.28847 0.00000 16.28847 0.00000
+ 437 16.29587 0.00000 16.29587 0.00000
+ 438 16.33724 0.00000 16.33724 0.00000
+ 439 16.55085 0.00000 16.55085 0.00000
+ 440 16.57731 0.00000 16.57731 0.00000
+ 441 16.58179 0.00000 16.58179 0.00000
+ 442 16.62303 0.00000 16.62303 0.00000
+ 443 16.63776 0.00000 16.63776 0.00000
+ 444 16.64008 0.00000 16.64008 0.00000
+ 445 16.67402 0.00000 16.67402 0.00000
+ 446 16.68680 0.00000 16.68680 0.00000
+ 447 16.69305 0.00000 16.69305 0.00000
+ 448 16.69585 0.00000 16.69585 0.00000
+ 449 16.72415 0.00000 16.72415 0.00000
+ 450 16.74106 0.00000 16.74106 0.00000
+ 451 16.79389 0.00000 16.79389 0.00000
+ 452 16.85667 0.00000 16.85667 0.00000
+ 453 17.03550 0.00000 17.03550 0.00000
+ 454 17.03715 0.00000 17.03715 0.00000
+ 455 17.04308 0.00000 17.04308 0.00000
+ 456 17.09452 0.00000 17.09452 0.00000
+ 457 17.13716 0.00000 17.13716 0.00000
+ 458 17.22753 0.00000 17.22753 0.00000
+
+Fermi level: 4.94915
+
+Gap: 4.809 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00190 0.04878 -0.00985
+ 1 Mg 0.05619 0.00950 -0.03102
+ 2 Mg 0.02148 -0.04483 -0.00305
+ 3 Mg -0.11195 -0.01892 0.06180
+ 4 Mg 0.06077 -0.03239 -0.04656
+ 5 Mg -0.00073 -0.06764 0.04125
+ 6 Mg -0.05130 0.01261 -0.04166
+ 7 Mg 0.00608 0.00103 -0.00335
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.18307 -0.10878 -0.04179
+ 10 Mg -0.05167 0.05878 -0.01232
+ 11 Mg 0.00089 0.05945 0.02026
+ 12 Mg 0.04081 0.00690 -0.02253
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.10189 0.17607 -0.13066
+ 15 Mg -0.03779 -0.02815 -0.05093
+ 16 Mg -0.08451 0.06355 0.18950
+ 17 Mg -0.01205 0.01924 -0.06333
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.01205 -0.01924 0.06333
+ 20 Mg -0.01704 -0.02546 -0.03865
+ 21 Mg 0.01614 0.02449 0.06288
+ 22 Mg 0.06072 0.05292 -0.02051
+ 23 Mg 0.00126 0.05951 0.02006
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.00126 -0.05951 -0.02006
+ 26 Mg -0.06072 -0.05292 0.02051
+ 27 Mg -0.01614 -0.02449 -0.06288
+ 28 Mg 0.01704 0.02546 0.03865
+ 29 Mg -0.00608 -0.00103 0.00335
+ 30 Mg 0.05130 -0.01261 0.04166
+ 31 Mg 0.08451 -0.06355 -0.18950
+ 32 Mg 0.03779 0.02815 0.05093
+ 33 Mg 0.10189 -0.17607 0.13066
+ 34 Mg -0.04081 -0.00690 0.02253
+ 35 Mg -0.00089 -0.05945 -0.02026
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.05167 -0.05878 0.01232
+ 38 Mg 0.18307 0.10878 0.04179
+ 39 Mg -0.05619 -0.00950 0.03102
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00073 0.06764 -0.04125
+ 42 Mg -0.06077 0.03239 0.04656
+ 43 Mg 0.11195 0.01892 -0.06180
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.02148 0.04483 0.00305
+ 46 Mg -0.00190 -0.04878 0.00985
+ 47 O 0.01687 0.00775 -0.01289
+ 48 O 0.00891 0.00410 -0.02301
+ 49 O -0.01813 -0.03224 -0.01840
+ 50 O 0.01577 0.02450 -0.00564
+ 51 O -0.00891 -0.00410 0.02301
+ 52 O -0.02236 0.00323 0.00993
+ 53 O -0.01687 -0.00775 0.01289
+ 54 O 0.06441 0.07968 -0.10865
+ 55 O -0.01858 -0.01015 0.01267
+ 56 O -0.01577 -0.02450 0.00564
+ 57 O -0.00025 -0.02134 -0.01594
+ 58 O 0.01813 0.03224 0.01840
+ 59 O -0.04381 0.03880 -0.00133
+ 60 O 0.00767 0.02259 0.01185
+ 61 O -0.09003 -0.00688 -0.16520
+ 62 O -0.10756 0.04574 0.15058
+ 63 O 0.14238 -0.04473 -0.00551
+ 64 O 0.02107 -0.00134 -0.00806
+ 65 O 0.07241 -0.13719 0.08917
+ 66 O -0.16687 -0.09212 0.00092
+ 67 O -0.00075 -0.00945 -0.00425
+ 68 O -0.04279 -0.02886 0.00747
+ 69 O -0.01096 -0.04806 0.03157
+ 70 O -0.00201 0.02883 0.02951
+ 71 O -0.00512 -0.15919 -0.05802
+ 72 O -0.03490 0.01573 0.03541
+ 73 O 0.02455 0.00155 0.00454
+ 74 O 0.16687 0.09212 -0.00092
+ 75 O -0.07241 0.13719 -0.08917
+ 76 O -0.14238 0.04473 0.00551
+ 77 O 0.10756 -0.04574 -0.15058
+ 78 O 0.09003 0.00688 0.16520
+ 79 O 0.01877 -0.01866 -0.01343
+ 80 O 0.03490 -0.01573 -0.03541
+ 81 O 0.00512 0.15919 0.05802
+ 82 O 0.01096 0.04806 -0.03157
+ 83 O 0.04279 0.02886 -0.00747
+ 84 O 0.00075 0.00945 0.00425
+ 85 O 0.01858 0.01015 -0.01267
+ 86 O -0.06441 -0.07968 0.10865
+ 87 O -0.02455 -0.00155 -0.00454
+ 88 O 0.02236 -0.00323 -0.00993
+ 89 O -0.00767 -0.02259 -0.01185
+ 90 O 0.04381 -0.03880 0.00133
+ 91 O -0.01877 0.01866 0.01343
+ 92 O 0.00025 0.02134 0.01594
+ 93 O -0.02107 0.00134 0.00806
+ 94 O 0.00201 -0.02883 -0.02951
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301969 0.078268 7.815472 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.630665 -2.181144 7.123588 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178579 5.265151 7.815713 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.426445 2.893787 7.090290 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859724 0.144529 7.799950 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715675 0.578149 6.382678 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.631859 -2.180580 7.124357 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000447 -1.736557 5.671570 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.007740 5.203704 7.797436 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.572223 5.642988 6.381892 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713695 2.897827 7.089881 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859290 3.327715 5.673086 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.421340 0.586990 6.377218 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.855731 1.013922 4.958967 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.716994 1.450687 3.552134 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136476 -1.757222 5.741676 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000104 -0.847499 2.765308 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.589849 5.690264 6.433590 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.002913 6.077139 4.964442 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568079 6.512630 3.540577 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279399 3.331510 5.673478 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855012 4.193241 2.833507 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992466 1.012120 4.966408 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421473 1.447612 3.542542 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.834537 1.834487 2.073394 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.137027 -0.868165 2.835415 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.504721 -0.424142 1.382628 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.141380 6.074064 4.954851 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568656 6.510828 3.548018 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.003047 6.937761 2.129766 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.283677 4.197036 2.833898 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.710692 4.626924 1.417104 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.996610 1.881763 2.125092 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.432127 2.321047 0.709549 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.767245 -0.423577 1.383397 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140062 6.946602 2.124307 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.564662 7.380222 0.707035 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.850832 4.630964 1.416695 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.602965 2.259600 0.691271 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.726355 7.446483 0.691513 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281823 -0.142692 4.603190 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279149 7.670326 3.894303 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.422915 4.916689 4.603405 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136159 2.604870 3.898664 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.854762 -0.145576 4.612682 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.843439 0.289244 3.191604 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857437 7.667443 3.903795 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.842110 8.096538 2.490511 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.276544 8.536300 1.067008 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.711772 4.919881 4.608321 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992376 5.352595 3.189959 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.001471 2.608061 3.903580 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.702396 3.043193 2.483104 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136168 3.474396 1.063927 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.718213 0.290241 3.201277 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.898848 0.759257 1.860357 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.835949 1.161400 0.355908 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.717316 8.102655 2.482396 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.813056 8.457453 1.116767 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.626947 6.309738 8.135120 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856772 5.352978 3.190984 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.713927 5.783550 1.774625 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.990969 6.217333 0.354866 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570472 3.042302 2.485357 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000271 3.484444 1.067380 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.564291 1.306111 8.153355 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.283955 0.723026 1.775841 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.797439 1.215013 0.371865 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.237443 -0.932703 7.390217 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.411563 6.363351 8.151077 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.323235 6.765494 6.646628 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.706173 7.234510 5.305707 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424521 5.788073 1.772818 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.860095 6.218639 0.353630 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424116 4.040306 7.439605 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.566583 1.307418 8.152119 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.138314 1.741201 6.732360 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567615 2.171773 5.316001 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.852157 -1.011549 7.439976 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.417723 -0.571787 6.016473 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859568 6.801725 6.731144 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.419052 7.235507 5.315381 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711781 4.050355 7.443058 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.278009 4.481558 6.023881 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000134 1.736678 6.734167 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567989 2.172156 5.317026 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.707070 -0.577904 6.024588 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853915 4.482449 6.021628 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:23:02 -488.971052 -3.98 -0.0000
+iter: 2 23:23:12 -488.970656 -4.93 -3.71 -0.0000
+iter: 3 23:23:21 -488.970390c -5.66 -3.76 -0.0000
+iter: 4 23:23:31 -488.969983c -5.37 -3.82 +0.0000
+iter: 5 23:23:40 -488.969968c -5.57 -4.20c +0.0000
+iter: 6 23:23:49 -488.969919c -6.66 -4.36c +0.0000
+iter: 7 23:23:58 -488.969903c -7.26 -4.54c +0.0000
+iter: 8 23:24:07 -488.969901c -7.59c -4.72c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +185.447341
+Potential: -25.372478
+External: +0.000000
+XC: -641.410746
+Entropy (-ST): -0.680644
+Local: -7.293695
+SIC: +0.000000
+--------------------------
+Free energy: -489.310223
+Extrapolated: -488.969901
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.51042 1.00000 -67.51042 1.00000
+ 1 -67.50979 1.00000 -67.50979 1.00000
+ 2 -67.50588 1.00000 -67.50588 1.00000
+ 3 -67.50535 1.00000 -67.50535 1.00000
+ 4 -67.47737 1.00000 -67.47737 1.00000
+ 5 -67.47730 1.00000 -67.47730 1.00000
+ 6 -67.47700 1.00000 -67.47700 1.00000
+ 7 -67.47698 1.00000 -67.47698 1.00000
+ 8 -67.47026 1.00000 -67.47026 1.00000
+ 9 -67.47004 1.00000 -67.47004 1.00000
+ 10 -67.46976 1.00000 -67.46976 1.00000
+ 11 -67.46970 1.00000 -67.46970 1.00000
+ 12 -67.46844 1.00000 -67.46844 1.00000
+ 13 -67.46834 1.00000 -67.46834 1.00000
+ 14 -67.46744 1.00000 -67.46744 1.00000
+ 15 -67.46741 1.00000 -67.46741 1.00000
+ 16 -67.46542 1.00000 -67.46542 1.00000
+ 17 -67.46522 1.00000 -67.46522 1.00000
+ 18 -67.46371 1.00000 -67.46371 1.00000
+ 19 -67.46366 1.00000 -67.46366 1.00000
+ 20 -67.44719 1.00000 -67.44719 1.00000
+ 21 -67.44702 1.00000 -67.44702 1.00000
+ 22 -67.44672 1.00000 -67.44672 1.00000
+ 23 -67.44667 1.00000 -67.44667 1.00000
+ 24 -67.44277 1.00000 -67.44277 1.00000
+ 25 -67.44245 1.00000 -67.44245 1.00000
+ 26 -67.43887 1.00000 -67.43887 1.00000
+ 27 -67.39167 1.00000 -67.39167 1.00000
+ 28 -67.39163 1.00000 -67.39163 1.00000
+ 29 -67.39067 1.00000 -67.39067 1.00000
+ 30 -67.39036 1.00000 -67.39036 1.00000
+ 31 -67.38693 1.00000 -67.38693 1.00000
+ 32 -67.38657 1.00000 -67.38657 1.00000
+ 33 -67.38634 1.00000 -67.38634 1.00000
+ 34 -67.38455 1.00000 -67.38455 1.00000
+ 35 -67.38403 1.00000 -67.38403 1.00000
+ 36 -67.38306 1.00000 -67.38306 1.00000
+ 37 -67.38125 1.00000 -67.38125 1.00000
+ 38 -67.38101 1.00000 -67.38101 1.00000
+ 39 -67.37956 1.00000 -67.37956 1.00000
+ 40 -67.37921 1.00000 -67.37921 1.00000
+ 41 -67.28144 1.00000 -67.28144 1.00000
+ 42 -67.28143 1.00000 -67.28143 1.00000
+ 43 -67.28142 1.00000 -67.28142 1.00000
+ 44 -67.28140 1.00000 -67.28140 1.00000
+ 45 -67.26206 1.00000 -67.26206 1.00000
+ 46 -67.26205 1.00000 -67.26205 1.00000
+ 47 -34.31665 1.00000 -34.31665 1.00000
+ 48 -34.30857 1.00000 -34.30857 1.00000
+ 49 -34.30487 1.00000 -34.30487 1.00000
+ 50 -34.30175 1.00000 -34.30175 1.00000
+ 51 -34.29992 1.00000 -34.29992 1.00000
+ 52 -34.29564 1.00000 -34.29564 1.00000
+ 53 -34.29366 1.00000 -34.29366 1.00000
+ 54 -34.29302 1.00000 -34.29302 1.00000
+ 55 -34.29097 1.00000 -34.29097 1.00000
+ 56 -34.28907 1.00000 -34.28907 1.00000
+ 57 -34.28393 1.00000 -34.28393 1.00000
+ 58 -34.28247 1.00000 -34.28247 1.00000
+ 59 -34.27889 1.00000 -34.27889 1.00000
+ 60 -34.27407 1.00000 -34.27407 1.00000
+ 61 -34.27245 1.00000 -34.27245 1.00000
+ 62 -34.27071 1.00000 -34.27071 1.00000
+ 63 -34.26892 1.00000 -34.26892 1.00000
+ 64 -34.26580 1.00000 -34.26580 1.00000
+ 65 -34.26569 1.00000 -34.26569 1.00000
+ 66 -34.26396 1.00000 -34.26396 1.00000
+ 67 -34.26384 1.00000 -34.26384 1.00000
+ 68 -34.26364 1.00000 -34.26364 1.00000
+ 69 -34.26120 1.00000 -34.26120 1.00000
+ 70 -34.26076 1.00000 -34.26076 1.00000
+ 71 -34.25970 1.00000 -34.25970 1.00000
+ 72 -34.25969 1.00000 -34.25969 1.00000
+ 73 -34.25841 1.00000 -34.25841 1.00000
+ 74 -34.25796 1.00000 -34.25796 1.00000
+ 75 -34.25724 1.00000 -34.25724 1.00000
+ 76 -34.25658 1.00000 -34.25658 1.00000
+ 77 -34.25649 1.00000 -34.25649 1.00000
+ 78 -34.25527 1.00000 -34.25527 1.00000
+ 79 -34.25509 1.00000 -34.25509 1.00000
+ 80 -34.25370 1.00000 -34.25370 1.00000
+ 81 -34.25339 1.00000 -34.25339 1.00000
+ 82 -34.25245 1.00000 -34.25245 1.00000
+ 83 -34.25106 1.00000 -34.25106 1.00000
+ 84 -34.25089 1.00000 -34.25089 1.00000
+ 85 -34.24945 1.00000 -34.24945 1.00000
+ 86 -34.24821 1.00000 -34.24821 1.00000
+ 87 -34.24598 1.00000 -34.24598 1.00000
+ 88 -34.24583 1.00000 -34.24583 1.00000
+ 89 -34.24507 1.00000 -34.24507 1.00000
+ 90 -34.24477 1.00000 -34.24477 1.00000
+ 91 -34.24454 1.00000 -34.24454 1.00000
+ 92 -34.24183 1.00000 -34.24183 1.00000
+ 93 -34.24037 1.00000 -34.24037 1.00000
+ 94 -34.23881 1.00000 -34.23881 1.00000
+ 95 -34.23871 1.00000 -34.23871 1.00000
+ 96 -34.23758 1.00000 -34.23758 1.00000
+ 97 -34.23690 1.00000 -34.23690 1.00000
+ 98 -34.23547 1.00000 -34.23547 1.00000
+ 99 -34.23412 1.00000 -34.23412 1.00000
+ 100 -34.23395 1.00000 -34.23395 1.00000
+ 101 -34.23338 1.00000 -34.23338 1.00000
+ 102 -34.23306 1.00000 -34.23306 1.00000
+ 103 -34.23190 1.00000 -34.23190 1.00000
+ 104 -34.23105 1.00000 -34.23105 1.00000
+ 105 -34.22943 1.00000 -34.22943 1.00000
+ 106 -34.22836 1.00000 -34.22836 1.00000
+ 107 -34.22701 1.00000 -34.22701 1.00000
+ 108 -34.22575 1.00000 -34.22575 1.00000
+ 109 -34.22487 1.00000 -34.22487 1.00000
+ 110 -34.22452 1.00000 -34.22452 1.00000
+ 111 -34.22334 1.00000 -34.22334 1.00000
+ 112 -34.22318 1.00000 -34.22318 1.00000
+ 113 -34.22079 1.00000 -34.22079 1.00000
+ 114 -34.22054 1.00000 -34.22054 1.00000
+ 115 -34.21846 1.00000 -34.21846 1.00000
+ 116 -34.21698 1.00000 -34.21698 1.00000
+ 117 -34.21643 1.00000 -34.21643 1.00000
+ 118 -34.21485 1.00000 -34.21485 1.00000
+ 119 -34.21475 1.00000 -34.21475 1.00000
+ 120 -34.21454 1.00000 -34.21454 1.00000
+ 121 -34.21395 1.00000 -34.21395 1.00000
+ 122 -34.21181 1.00000 -34.21181 1.00000
+ 123 -34.21161 1.00000 -34.21161 1.00000
+ 124 -34.20846 1.00000 -34.20846 1.00000
+ 125 -34.20658 1.00000 -34.20658 1.00000
+ 126 -34.20412 1.00000 -34.20412 1.00000
+ 127 -34.20128 1.00000 -34.20128 1.00000
+ 128 -34.19572 1.00000 -34.19572 1.00000
+ 129 -34.19225 1.00000 -34.19225 1.00000
+ 130 -34.19112 1.00000 -34.19112 1.00000
+ 131 -34.19024 1.00000 -34.19024 1.00000
+ 132 -34.18137 1.00000 -34.18137 1.00000
+ 133 -34.18108 1.00000 -34.18108 1.00000
+ 134 -34.17730 1.00000 -34.17730 1.00000
+ 135 -34.17688 1.00000 -34.17688 1.00000
+ 136 -34.17588 1.00000 -34.17588 1.00000
+ 137 -34.17481 1.00000 -34.17481 1.00000
+ 138 -34.17323 1.00000 -34.17323 1.00000
+ 139 -34.17253 1.00000 -34.17253 1.00000
+ 140 -34.17029 1.00000 -34.17029 1.00000
+ 141 -34.16986 1.00000 -34.16986 1.00000
+ 142 -34.16968 1.00000 -34.16968 1.00000
+ 143 -34.16922 1.00000 -34.16922 1.00000
+ 144 -34.16859 1.00000 -34.16859 1.00000
+ 145 -34.16721 1.00000 -34.16721 1.00000
+ 146 -34.16527 1.00000 -34.16527 1.00000
+ 147 -34.16476 1.00000 -34.16476 1.00000
+ 148 -34.16201 1.00000 -34.16201 1.00000
+ 149 -34.16195 1.00000 -34.16195 1.00000
+ 150 -34.15694 1.00000 -34.15694 1.00000
+ 151 -34.15476 1.00000 -34.15476 1.00000
+ 152 -34.15291 1.00000 -34.15291 1.00000
+ 153 -34.15125 1.00000 -34.15125 1.00000
+ 154 -34.15010 1.00000 -34.15010 1.00000
+ 155 -34.14931 1.00000 -34.14931 1.00000
+ 156 -34.14718 1.00000 -34.14718 1.00000
+ 157 -34.14646 1.00000 -34.14646 1.00000
+ 158 -34.14537 1.00000 -34.14537 1.00000
+ 159 -34.14491 1.00000 -34.14491 1.00000
+ 160 -34.14455 1.00000 -34.14455 1.00000
+ 161 -34.14428 1.00000 -34.14428 1.00000
+ 162 -34.14382 1.00000 -34.14382 1.00000
+ 163 -34.14295 1.00000 -34.14295 1.00000
+ 164 -34.13758 1.00000 -34.13758 1.00000
+ 165 -34.13654 1.00000 -34.13654 1.00000
+ 166 -34.13608 1.00000 -34.13608 1.00000
+ 167 -34.13593 1.00000 -34.13593 1.00000
+ 168 -34.13500 1.00000 -34.13500 1.00000
+ 169 -34.13408 1.00000 -34.13408 1.00000
+ 170 -34.06369 1.00000 -34.06369 1.00000
+ 171 -34.06225 1.00000 -34.06225 1.00000
+ 172 -34.06215 1.00000 -34.06215 1.00000
+ 173 -34.06146 1.00000 -34.06146 1.00000
+ 174 -34.06128 1.00000 -34.06128 1.00000
+ 175 -34.06103 1.00000 -34.06103 1.00000
+ 176 -34.06075 1.00000 -34.06075 1.00000
+ 177 -34.06055 1.00000 -34.06055 1.00000
+ 178 -34.04900 1.00000 -34.04900 1.00000
+ 179 -34.04778 1.00000 -34.04778 1.00000
+ 180 -34.04690 1.00000 -34.04690 1.00000
+ 181 -34.04603 1.00000 -34.04603 1.00000
+ 182 -34.04411 1.00000 -34.04411 1.00000
+ 183 -34.04246 1.00000 -34.04246 1.00000
+ 184 -34.04218 1.00000 -34.04218 1.00000
+ 185 -34.04147 1.00000 -34.04147 1.00000
+ 186 -34.02768 1.00000 -34.02768 1.00000
+ 187 -34.02761 1.00000 -34.02761 1.00000
+ 188 -12.72220 1.00000 -12.72220 1.00000
+ 189 -12.14172 1.00000 -12.14172 1.00000
+ 190 -12.12669 1.00000 -12.12669 1.00000
+ 191 -12.06394 1.00000 -12.06394 1.00000
+ 192 -12.04680 1.00000 -12.04680 1.00000
+ 193 -12.02379 1.00000 -12.02379 1.00000
+ 194 -12.01043 1.00000 -12.01043 1.00000
+ 195 -11.97649 1.00000 -11.97649 1.00000
+ 196 -11.93815 1.00000 -11.93815 1.00000
+ 197 -11.88386 1.00000 -11.88386 1.00000
+ 198 -11.85917 1.00000 -11.85917 1.00000
+ 199 -11.84108 1.00000 -11.84108 1.00000
+ 200 -11.76312 1.00000 -11.76312 1.00000
+ 201 -11.65750 1.00000 -11.65750 1.00000
+ 202 -11.65168 1.00000 -11.65168 1.00000
+ 203 -11.63778 1.00000 -11.63778 1.00000
+ 204 -11.58529 1.00000 -11.58529 1.00000
+ 205 -11.49511 1.00000 -11.49511 1.00000
+ 206 -11.47956 1.00000 -11.47956 1.00000
+ 207 -11.46710 1.00000 -11.46710 1.00000
+ 208 -11.44183 1.00000 -11.44183 1.00000
+ 209 -11.42734 1.00000 -11.42734 1.00000
+ 210 -11.42714 1.00000 -11.42714 1.00000
+ 211 -11.42082 1.00000 -11.42082 1.00000
+ 212 -11.39492 1.00000 -11.39492 1.00000
+ 213 -11.36435 1.00000 -11.36435 1.00000
+ 214 -11.34160 1.00000 -11.34160 1.00000
+ 215 -11.34113 1.00000 -11.34113 1.00000
+ 216 -11.33019 1.00000 -11.33019 1.00000
+ 217 -11.32474 1.00000 -11.32474 1.00000
+ 218 -11.30929 1.00000 -11.30929 1.00000
+ 219 -11.29976 1.00000 -11.29976 1.00000
+ 220 -11.28843 1.00000 -11.28843 1.00000
+ 221 -11.27854 1.00000 -11.27854 1.00000
+ 222 -11.27602 1.00000 -11.27602 1.00000
+ 223 -11.26672 1.00000 -11.26672 1.00000
+ 224 -11.26264 1.00000 -11.26264 1.00000
+ 225 -11.25631 1.00000 -11.25631 1.00000
+ 226 -11.23753 1.00000 -11.23753 1.00000
+ 227 -11.23294 1.00000 -11.23294 1.00000
+ 228 -11.22346 1.00000 -11.22346 1.00000
+ 229 -11.21161 1.00000 -11.21161 1.00000
+ 230 -11.17085 1.00000 -11.17085 1.00000
+ 231 -11.07197 1.00000 -11.07197 1.00000
+ 232 -11.05122 1.00000 -11.05122 1.00000
+ 233 -11.02865 1.00000 -11.02865 1.00000
+ 234 -11.01124 1.00000 -11.01124 1.00000
+ 235 -11.00311 1.00000 -11.00311 1.00000
+ 236 0.17011 1.00000 0.17011 1.00000
+ 237 0.17066 1.00000 0.17066 1.00000
+ 238 0.17157 1.00000 0.17157 1.00000
+ 239 0.26519 1.00000 0.26519 1.00000
+ 240 0.71823 1.00000 0.71823 1.00000
+ 241 0.72129 1.00000 0.72129 1.00000
+ 242 0.72182 1.00000 0.72182 1.00000
+ 243 0.99202 1.00000 0.99202 1.00000
+ 244 0.99270 1.00000 0.99270 1.00000
+ 245 1.00539 1.00000 1.00539 1.00000
+ 246 1.00566 1.00000 1.00566 1.00000
+ 247 1.04548 1.00000 1.04548 1.00000
+ 248 1.08100 1.00000 1.08100 1.00000
+ 249 1.18153 1.00000 1.18153 1.00000
+ 250 1.19523 1.00000 1.19523 1.00000
+ 251 1.20363 1.00000 1.20363 1.00000
+ 252 1.22511 1.00000 1.22511 1.00000
+ 253 1.24980 1.00000 1.24980 1.00000
+ 254 1.25853 1.00000 1.25853 1.00000
+ 255 1.26851 1.00000 1.26851 1.00000
+ 256 1.27787 1.00000 1.27787 1.00000
+ 257 1.29329 1.00000 1.29329 1.00000
+ 258 1.30624 1.00000 1.30624 1.00000
+ 259 1.31719 1.00000 1.31719 1.00000
+ 260 1.35598 1.00000 1.35598 1.00000
+ 261 1.36773 1.00000 1.36773 1.00000
+ 262 1.37356 1.00000 1.37356 1.00000
+ 263 1.37617 1.00000 1.37617 1.00000
+ 264 1.40056 1.00000 1.40056 1.00000
+ 265 1.48110 1.00000 1.48110 1.00000
+ 266 1.50652 1.00000 1.50652 1.00000
+ 267 1.52690 1.00000 1.52690 1.00000
+ 268 1.53958 1.00000 1.53958 1.00000
+ 269 1.57706 1.00000 1.57706 1.00000
+ 270 1.68316 1.00000 1.68316 1.00000
+ 271 1.73249 1.00000 1.73249 1.00000
+ 272 1.76786 1.00000 1.76786 1.00000
+ 273 1.77048 1.00000 1.77048 1.00000
+ 274 1.79252 1.00000 1.79252 1.00000
+ 275 1.86753 1.00000 1.86753 1.00000
+ 276 1.91222 1.00000 1.91222 1.00000
+ 277 2.03593 1.00000 2.03593 1.00000
+ 278 2.04099 1.00000 2.04099 1.00000
+ 279 2.08206 1.00000 2.08206 1.00000
+ 280 2.08372 1.00000 2.08372 1.00000
+ 281 2.12274 1.00000 2.12274 1.00000
+ 282 2.14542 1.00000 2.14542 1.00000
+ 283 2.18771 1.00000 2.18771 1.00000
+ 284 2.20071 1.00000 2.20071 1.00000
+ 285 2.20147 1.00000 2.20147 1.00000
+ 286 2.23210 1.00000 2.23210 1.00000
+ 287 2.24763 1.00000 2.24763 1.00000
+ 288 2.34613 1.00000 2.34613 1.00000
+ 289 2.37755 1.00000 2.37755 1.00000
+ 290 2.41122 1.00000 2.41122 1.00000
+ 291 2.48489 1.00000 2.48489 1.00000
+ 292 2.54789 1.00000 2.54789 1.00000
+ 293 2.55512 1.00000 2.55512 1.00000
+ 294 2.59810 1.00000 2.59810 1.00000
+ 295 2.60748 1.00000 2.60748 1.00000
+ 296 2.73359 1.00000 2.73359 1.00000
+ 297 2.87354 1.00000 2.87354 1.00000
+ 298 2.95261 1.00000 2.95261 1.00000
+ 299 2.95314 1.00000 2.95314 1.00000
+ 300 2.97612 1.00000 2.97612 1.00000
+ 301 2.97916 1.00000 2.97916 1.00000
+ 302 2.97935 1.00000 2.97935 1.00000
+ 303 2.98617 1.00000 2.98617 1.00000
+ 304 3.01583 1.00000 3.01583 1.00000
+ 305 3.11953 1.00000 3.11953 1.00000
+ 306 3.13130 1.00000 3.13130 1.00000
+ 307 3.47622 1.00000 3.47622 1.00000
+ 308 3.47938 1.00000 3.47938 1.00000
+ 309 3.50704 1.00000 3.50704 1.00000
+ 310 3.50799 1.00000 3.50799 1.00000
+ 311 3.52218 1.00000 3.52218 1.00000
+ 312 3.52512 1.00000 3.52512 1.00000
+ 313 3.53717 1.00000 3.53717 1.00000
+ 314 3.55620 1.00000 3.55620 1.00000
+ 315 3.56020 1.00000 3.56020 1.00000
+ 316 3.56063 1.00000 3.56063 1.00000
+ 317 3.58442 1.00000 3.58442 1.00000
+ 318 3.63638 1.00000 3.63638 1.00000
+ 319 3.64822 1.00000 3.64822 1.00000
+ 320 3.65149 1.00000 3.65149 1.00000
+ 321 3.65506 1.00000 3.65506 1.00000
+ 322 3.68010 1.00000 3.68010 1.00000
+ 323 3.68176 1.00000 3.68176 1.00000
+ 324 3.70448 1.00000 3.70448 1.00000
+ 325 3.73003 0.99999 3.73003 0.99999
+ 326 3.75640 0.99999 3.75640 0.99999
+ 327 3.75884 0.99999 3.75884 0.99999
+ 328 3.76470 0.99999 3.76470 0.99999
+ 329 3.81305 0.99999 3.81305 0.99999
+ 330 3.82049 0.99999 3.82049 0.99999
+ 331 3.83685 0.99998 3.83685 0.99998
+ 332 3.83840 0.99998 3.83840 0.99998
+ 333 3.83849 0.99998 3.83849 0.99998
+ 334 3.83955 0.99998 3.83955 0.99998
+ 335 3.85645 0.99998 3.85645 0.99998
+ 336 3.86148 0.99998 3.86148 0.99998
+ 337 3.88555 0.99998 3.88555 0.99998
+ 338 3.89064 0.99997 3.89064 0.99997
+ 339 3.92503 0.99996 3.92503 0.99996
+ 340 3.92739 0.99996 3.92739 0.99996
+ 341 3.95125 0.99995 3.95125 0.99995
+ 342 3.95732 0.99995 3.95732 0.99995
+ 343 3.97914 0.99994 3.97914 0.99994
+ 344 3.98097 0.99994 3.98097 0.99994
+ 345 4.00822 0.99992 4.00822 0.99992
+ 346 4.02002 0.99991 4.02002 0.99991
+ 347 4.02166 0.99990 4.02166 0.99990
+ 348 4.04167 0.99988 4.04167 0.99988
+ 349 4.07654 0.99983 4.07654 0.99983
+ 350 4.08505 0.99982 4.08505 0.99982
+ 351 4.08587 0.99982 4.08587 0.99982
+ 352 4.11374 0.99976 4.11374 0.99976
+ 353 4.12845 0.99972 4.12845 0.99972
+ 354 4.13229 0.99971 4.13229 0.99971
+ 355 4.13613 0.99970 4.13613 0.99970
+ 356 4.15617 0.99963 4.15617 0.99963
+ 357 4.15654 0.99963 4.15654 0.99963
+ 358 4.17940 0.99954 4.17940 0.99954
+ 359 4.18998 0.99948 4.18998 0.99948
+ 360 4.20279 0.99941 4.20279 0.99941
+ 361 4.20412 0.99940 4.20412 0.99940
+ 362 4.21073 0.99936 4.21073 0.99936
+ 363 4.22016 0.99930 4.22016 0.99930
+ 364 4.29887 0.99847 4.29887 0.99847
+ 365 4.31437 0.99821 4.31437 0.99821
+ 366 4.36019 0.99717 4.36019 0.99717
+ 367 4.40304 0.99567 4.40304 0.99567
+ 368 4.41707 0.99502 4.41707 0.99502
+ 369 4.45717 0.99258 4.45717 0.99258
+ 370 4.49132 0.98959 4.49132 0.98959
+ 371 4.53316 0.98426 4.53316 0.98426
+ 372 4.53897 0.98334 4.53897 0.98334
+ 373 4.54532 0.98226 4.54532 0.98226
+ 374 4.57098 0.97719 4.57098 0.97719
+ 375 4.73536 0.89223 4.73536 0.89223
+ 376 4.78765 0.83073 4.78765 0.83073
+ 377 4.89169 0.63424 4.89169 0.63424
+ 378 4.89181 0.63397 4.89181 0.63397
+ 379 4.89698 0.62189 4.89698 0.62189
+ 380 9.70937 0.00000 9.70937 0.00000
+ 381 12.11172 0.00000 12.11172 0.00000
+ 382 12.13244 0.00000 12.13244 0.00000
+ 383 12.71597 0.00000 12.71597 0.00000
+ 384 12.71842 0.00000 12.71842 0.00000
+ 385 12.83587 0.00000 12.83587 0.00000
+ 386 12.83823 0.00000 12.83823 0.00000
+ 387 12.84504 0.00000 12.84504 0.00000
+ 388 12.86049 0.00000 12.86049 0.00000
+ 389 12.94253 0.00000 12.94253 0.00000
+ 390 12.94854 0.00000 12.94854 0.00000
+ 391 12.97651 0.00000 12.97651 0.00000
+ 392 13.02871 0.00000 13.02871 0.00000
+ 393 13.29670 0.00000 13.29670 0.00000
+ 394 13.35613 0.00000 13.35613 0.00000
+ 395 13.36899 0.00000 13.36899 0.00000
+ 396 13.47302 0.00000 13.47302 0.00000
+ 397 14.12211 0.00000 14.12211 0.00000
+ 398 14.13798 0.00000 14.13798 0.00000
+ 399 14.15270 0.00000 14.15270 0.00000
+ 400 14.16732 0.00000 14.16732 0.00000
+ 401 14.19190 0.00000 14.19190 0.00000
+ 402 14.19759 0.00000 14.19759 0.00000
+ 403 14.25498 0.00000 14.25498 0.00000
+ 404 14.74402 0.00000 14.74402 0.00000
+ 405 14.76068 0.00000 14.76068 0.00000
+ 406 14.76915 0.00000 14.76915 0.00000
+ 407 14.79514 0.00000 14.79514 0.00000
+ 408 14.79874 0.00000 14.79874 0.00000
+ 409 14.80545 0.00000 14.80545 0.00000
+ 410 15.01584 0.00000 15.01584 0.00000
+ 411 15.02326 0.00000 15.02326 0.00000
+ 412 15.07334 0.00000 15.07334 0.00000
+ 413 15.09005 0.00000 15.09005 0.00000
+ 414 15.12725 0.00000 15.12725 0.00000
+ 415 15.15644 0.00000 15.15644 0.00000
+ 416 15.18834 0.00000 15.18834 0.00000
+ 417 15.38620 0.00000 15.38620 0.00000
+ 418 15.41231 0.00000 15.41231 0.00000
+ 419 15.48360 0.00000 15.48360 0.00000
+ 420 15.49421 0.00000 15.49421 0.00000
+ 421 15.51120 0.00000 15.51120 0.00000
+ 422 15.54169 0.00000 15.54169 0.00000
+ 423 15.54221 0.00000 15.54221 0.00000
+ 424 15.60116 0.00000 15.60116 0.00000
+ 425 15.61013 0.00000 15.61013 0.00000
+ 426 15.65243 0.00000 15.65243 0.00000
+ 427 15.67315 0.00000 15.67315 0.00000
+ 428 15.71800 0.00000 15.71800 0.00000
+ 429 15.71842 0.00000 15.71842 0.00000
+ 430 15.73747 0.00000 15.73747 0.00000
+ 431 16.12335 0.00000 16.12335 0.00000
+ 432 16.13579 0.00000 16.13579 0.00000
+ 433 16.19923 0.00000 16.19923 0.00000
+ 434 16.21096 0.00000 16.21096 0.00000
+ 435 16.23830 0.00000 16.23830 0.00000
+ 436 16.28791 0.00000 16.28791 0.00000
+ 437 16.29234 0.00000 16.29234 0.00000
+ 438 16.33370 0.00000 16.33370 0.00000
+ 439 16.55233 0.00000 16.55233 0.00000
+ 440 16.58095 0.00000 16.58095 0.00000
+ 441 16.58304 0.00000 16.58304 0.00000
+ 442 16.61926 0.00000 16.61926 0.00000
+ 443 16.63692 0.00000 16.63692 0.00000
+ 444 16.63929 0.00000 16.63929 0.00000
+ 445 16.67398 0.00000 16.67398 0.00000
+ 446 16.68675 0.00000 16.68675 0.00000
+ 447 16.69447 0.00000 16.69447 0.00000
+ 448 16.69799 0.00000 16.69799 0.00000
+ 449 16.73172 0.00000 16.73172 0.00000
+ 450 16.74566 0.00000 16.74566 0.00000
+ 451 16.80307 0.00000 16.80307 0.00000
+ 452 16.84555 0.00000 16.84555 0.00000
+ 453 17.03634 0.00000 17.03634 0.00000
+ 454 17.04559 0.00000 17.04559 0.00000
+ 455 17.04745 0.00000 17.04745 0.00000
+ 456 17.09158 0.00000 17.09158 0.00000
+ 457 17.13549 0.00000 17.13549 0.00000
+ 458 17.24047 0.00000 17.24047 0.00000
+
+Fermi level: 4.94673
+
+Gap: 4.812 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01251 0.07312 -0.01826
+ 1 Mg 0.08016 0.01355 -0.04425
+ 2 Mg 0.03991 -0.06426 -0.01068
+ 3 Mg -0.09304 -0.01573 0.05136
+ 4 Mg 0.05680 -0.02654 -0.04215
+ 5 Mg -0.00181 -0.05848 0.04170
+ 6 Mg -0.07506 0.01645 -0.05061
+ 7 Mg 0.00481 0.00081 -0.00265
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.16984 -0.10122 -0.03744
+ 10 Mg -0.05026 0.04968 -0.01295
+ 11 Mg -0.00417 0.05622 0.02046
+ 12 Mg 0.03332 0.00563 -0.01840
+ 13 Mg 0.00000 0.00000 -0.00000
+ 14 Mg -0.09243 0.16140 -0.11801
+ 15 Mg -0.03958 -0.02367 -0.04614
+ 16 Mg -0.07958 0.05906 0.17513
+ 17 Mg -0.00856 0.02770 -0.08733
+ 18 Mg 0.00000 -0.00000 -0.00000
+ 19 Mg 0.00856 -0.02770 0.08733
+ 20 Mg -0.02388 -0.04283 -0.05637
+ 21 Mg 0.01242 0.01908 0.06114
+ 22 Mg 0.05658 0.04571 -0.02044
+ 23 Mg 0.00478 0.05773 0.01552
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.00478 -0.05773 -0.01552
+ 26 Mg -0.05658 -0.04571 0.02044
+ 27 Mg -0.01242 -0.01908 -0.06114
+ 28 Mg 0.02388 0.04283 0.05637
+ 29 Mg -0.00481 -0.00081 0.00265
+ 30 Mg 0.07506 -0.01645 0.05061
+ 31 Mg 0.07958 -0.05906 -0.17513
+ 32 Mg 0.03958 0.02367 0.04614
+ 33 Mg 0.09243 -0.16140 0.11801
+ 34 Mg -0.03332 -0.00563 0.01840
+ 35 Mg 0.00417 -0.05622 -0.02046
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.05026 -0.04968 0.01295
+ 38 Mg 0.16984 0.10122 0.03744
+ 39 Mg -0.08016 -0.01355 0.04425
+ 40 Mg 0.00000 0.00000 -0.00000
+ 41 Mg 0.00181 0.05848 -0.04170
+ 42 Mg -0.05680 0.02654 0.04215
+ 43 Mg 0.09304 0.01573 -0.05136
+ 44 Mg 0.00000 0.00000 -0.00000
+ 45 Mg -0.03991 0.06426 0.01068
+ 46 Mg -0.01251 -0.07312 0.01826
+ 47 O 0.00419 0.01278 -0.02331
+ 48 O 0.01445 0.00504 -0.03362
+ 49 O -0.01675 -0.03207 -0.02235
+ 50 O 0.01118 0.01926 -0.00400
+ 51 O -0.01445 -0.00504 0.03362
+ 52 O -0.02788 0.00044 0.02376
+ 53 O -0.00419 -0.01278 0.02331
+ 54 O 0.06449 0.07838 -0.10426
+ 55 O -0.03350 -0.01082 0.01013
+ 56 O -0.01118 -0.01926 0.00400
+ 57 O 0.00319 -0.01229 -0.01863
+ 58 O 0.01675 0.03207 0.02235
+ 59 O -0.04255 0.03850 0.00506
+ 60 O 0.01391 0.01518 0.00919
+ 61 O -0.08562 -0.00704 -0.15724
+ 62 O -0.07675 0.02721 0.09668
+ 63 O 0.13845 -0.04408 -0.00778
+ 64 O 0.02464 -0.00791 0.00739
+ 65 O 0.04737 -0.09105 0.05794
+ 66 O -0.11153 -0.05904 0.00727
+ 67 O 0.00109 -0.00997 -0.00107
+ 68 O -0.02925 -0.03837 0.00936
+ 69 O -0.01571 -0.04835 0.02710
+ 70 O 0.00200 0.02957 0.03050
+ 71 O -0.00472 -0.15285 -0.05535
+ 72 O -0.03211 0.02800 0.02451
+ 73 O 0.03635 0.00354 0.00558
+ 74 O 0.11153 0.05904 -0.00727
+ 75 O -0.04737 0.09105 -0.05794
+ 76 O -0.13845 0.04408 0.00778
+ 77 O 0.07675 -0.02721 -0.09668
+ 78 O 0.08562 0.00704 0.15724
+ 79 O 0.01379 -0.01504 -0.00979
+ 80 O 0.03211 -0.02800 -0.02451
+ 81 O 0.00472 0.15285 0.05535
+ 82 O 0.01571 0.04835 -0.02710
+ 83 O 0.02925 0.03837 -0.00936
+ 84 O -0.00109 0.00997 0.00107
+ 85 O 0.03350 0.01082 -0.01013
+ 86 O -0.06449 -0.07838 0.10426
+ 87 O -0.03635 -0.00354 -0.00558
+ 88 O 0.02788 -0.00044 -0.02376
+ 89 O -0.01391 -0.01518 -0.00919
+ 90 O 0.04255 -0.03850 -0.00506
+ 91 O -0.01379 0.01504 0.00979
+ 92 O -0.00319 0.01229 0.01863
+ 93 O -0.02464 0.00791 -0.00739
+ 94 O -0.00200 -0.02957 -0.03050
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.303535 0.076353 7.816091 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.631575 -2.181298 7.124090 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.180360 5.266500 7.816942 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434503 2.892425 7.094738 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.864730 0.142260 7.796701 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716176 0.573209 6.386253 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.633299 -2.180438 7.124340 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000086 -1.736495 5.671370 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.022421 5.194834 7.794283 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.576686 5.647088 6.381058 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713641 2.902781 7.091589 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856810 3.328135 5.671717 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.413425 0.601081 6.367195 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.852579 1.012041 4.954808 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.723973 1.455895 3.567244 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.135707 -1.757454 5.742880 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000873 -0.847268 2.764105 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.590435 5.692296 6.435274 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004305 6.078723 4.969573 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.563461 6.516526 3.538513 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279584 3.336504 5.675054 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855197 4.188247 2.831931 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.987848 1.008225 4.968472 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420082 1.446028 3.537411 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.833951 1.832455 2.071711 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136666 -0.868226 2.835614 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.503281 -0.424284 1.382645 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.148359 6.068855 4.939741 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.571808 6.512710 3.552177 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.010962 6.923670 2.139789 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.281196 4.196616 2.835268 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.710746 4.621970 1.415395 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.001073 1.877662 2.125927 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.446808 2.329917 0.712702 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.768155 -0.423423 1.382894 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140562 6.951541 2.120732 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.559657 7.382491 0.710283 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.858889 4.632326 1.412246 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.604747 2.258251 0.690043 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.727921 7.448398 0.690893 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.282586 -0.141557 4.601034 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280032 7.670800 3.891331 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.421393 4.913757 4.601200 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.137108 2.606539 3.898268 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855645 -0.146049 4.615654 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.840751 0.289329 3.193357 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.858200 7.666308 3.905951 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.846518 8.102038 2.483126 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.273770 8.535292 1.068271 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712721 4.918211 4.608716 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992521 5.351239 3.188516 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.002993 2.610994 3.905784 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.698700 3.046751 2.483582 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.137091 3.475933 1.064780 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.711956 0.289775 3.189801 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.910290 0.765717 1.878823 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.845664 1.158287 0.355498 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.719771 8.102064 2.482776 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.804052 8.440461 1.127875 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.607573 6.298069 8.133666 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856892 5.352067 3.190922 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716751 5.780180 1.775591 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.989628 6.212923 0.357169 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570792 3.045031 2.488225 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000083 3.473384 1.063352 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.561225 1.308486 8.155641 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.286977 0.723213 1.776656 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.816814 1.226682 0.373319 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.228439 -0.915710 7.379110 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.421277 6.366464 8.151487 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.334677 6.759034 6.628161 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.712430 7.234976 5.317184 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425746 5.786771 1.772013 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863161 6.216265 0.351343 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424470 4.051367 7.443633 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.565241 1.311828 8.149816 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141138 1.744571 6.731394 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567495 2.172684 5.316062 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.849383 -1.010541 7.438714 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422131 -0.577287 6.023859 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.862591 6.801538 6.730328 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.416364 7.235422 5.313628 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712705 4.048818 7.442205 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.274313 4.478000 6.023402 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001359 1.737980 6.734972 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568134 2.173512 5.318468 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.704616 -0.577313 6.024209 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853595 4.479720 6.018760 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:24:24 -489.014332 -2.84 +0.0000
+iter: 2 23:24:33 -489.013103 -3.79 -3.17 +0.0000
+iter: 3 23:24:42 -489.010546c -4.46 -3.22 +0.0000
+iter: 4 23:24:52 -489.008757c -4.64 -3.35 +0.0000
+iter: 5 23:25:01 -489.008476c -4.63 -3.57 +0.0000
+iter: 6 23:25:10 -489.008109c -5.39 -3.81 +0.0000
+iter: 7 23:25:20 -489.007973c -6.04 -4.01c +0.0000
+iter: 8 23:25:29 -489.007959c -6.70 -4.13c +0.0000
+iter: 9 23:25:41 -489.007949c -7.02 -4.22c +0.0000
+iter: 10 23:25:50 -489.007937c -6.53 -4.30c +0.0000
+iter: 11 23:26:00 -489.007943c -7.00 -4.64c +0.0000
+iter: 12 23:26:09 -489.007942c -8.09c -4.71c +0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +187.095873
+Potential: -26.692335
+External: +0.000000
+XC: -641.772193
+Entropy (-ST): -0.681932
+Local: -7.298321
+SIC: +0.000000
+--------------------------
+Free energy: -489.348908
+Extrapolated: -489.007942
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.48798 1.00000 -67.48798 1.00000
+ 1 -67.48621 1.00000 -67.48621 1.00000
+ 2 -67.48595 1.00000 -67.48595 1.00000
+ 3 -67.48577 1.00000 -67.48577 1.00000
+ 4 -67.48438 1.00000 -67.48438 1.00000
+ 5 -67.48363 1.00000 -67.48363 1.00000
+ 6 -67.48337 1.00000 -67.48337 1.00000
+ 7 -67.48323 1.00000 -67.48323 1.00000
+ 8 -67.48258 1.00000 -67.48258 1.00000
+ 9 -67.48196 1.00000 -67.48196 1.00000
+ 10 -67.48149 1.00000 -67.48149 1.00000
+ 11 -67.48030 1.00000 -67.48030 1.00000
+ 12 -67.48006 1.00000 -67.48006 1.00000
+ 13 -67.47635 1.00000 -67.47635 1.00000
+ 14 -67.47632 1.00000 -67.47632 1.00000
+ 15 -67.47545 1.00000 -67.47545 1.00000
+ 16 -67.47524 1.00000 -67.47524 1.00000
+ 17 -67.47517 1.00000 -67.47517 1.00000
+ 18 -67.47426 1.00000 -67.47426 1.00000
+ 19 -67.47423 1.00000 -67.47423 1.00000
+ 20 -67.47327 1.00000 -67.47327 1.00000
+ 21 -67.47326 1.00000 -67.47326 1.00000
+ 22 -67.46846 1.00000 -67.46846 1.00000
+ 23 -67.46838 1.00000 -67.46838 1.00000
+ 24 -67.42725 1.00000 -67.42725 1.00000
+ 25 -67.41055 1.00000 -67.41055 1.00000
+ 26 -67.41054 1.00000 -67.41054 1.00000
+ 27 -67.39175 1.00000 -67.39175 1.00000
+ 28 -67.39172 1.00000 -67.39172 1.00000
+ 29 -67.38152 1.00000 -67.38152 1.00000
+ 30 -67.38144 1.00000 -67.38144 1.00000
+ 31 -67.37873 1.00000 -67.37873 1.00000
+ 32 -67.37871 1.00000 -67.37871 1.00000
+ 33 -67.37704 1.00000 -67.37704 1.00000
+ 34 -67.37655 1.00000 -67.37655 1.00000
+ 35 -67.37622 1.00000 -67.37622 1.00000
+ 36 -67.37603 1.00000 -67.37603 1.00000
+ 37 -67.37422 1.00000 -67.37422 1.00000
+ 38 -67.37413 1.00000 -67.37413 1.00000
+ 39 -67.36797 1.00000 -67.36797 1.00000
+ 40 -67.36785 1.00000 -67.36785 1.00000
+ 41 -67.26257 1.00000 -67.26257 1.00000
+ 42 -67.26256 1.00000 -67.26256 1.00000
+ 43 -67.26256 1.00000 -67.26256 1.00000
+ 44 -67.26253 1.00000 -67.26253 1.00000
+ 45 -67.25222 1.00000 -67.25222 1.00000
+ 46 -67.25222 1.00000 -67.25222 1.00000
+ 47 -34.30680 1.00000 -34.30680 1.00000
+ 48 -34.29522 1.00000 -34.29522 1.00000
+ 49 -34.29254 1.00000 -34.29254 1.00000
+ 50 -34.29153 1.00000 -34.29153 1.00000
+ 51 -34.28838 1.00000 -34.28838 1.00000
+ 52 -34.28777 1.00000 -34.28777 1.00000
+ 53 -34.28763 1.00000 -34.28763 1.00000
+ 54 -34.28566 1.00000 -34.28566 1.00000
+ 55 -34.28467 1.00000 -34.28467 1.00000
+ 56 -34.28256 1.00000 -34.28256 1.00000
+ 57 -34.27919 1.00000 -34.27919 1.00000
+ 58 -34.27846 1.00000 -34.27846 1.00000
+ 59 -34.27764 1.00000 -34.27764 1.00000
+ 60 -34.27717 1.00000 -34.27717 1.00000
+ 61 -34.27601 1.00000 -34.27601 1.00000
+ 62 -34.27482 1.00000 -34.27482 1.00000
+ 63 -34.27449 1.00000 -34.27449 1.00000
+ 64 -34.27391 1.00000 -34.27391 1.00000
+ 65 -34.27367 1.00000 -34.27367 1.00000
+ 66 -34.27282 1.00000 -34.27282 1.00000
+ 67 -34.27178 1.00000 -34.27178 1.00000
+ 68 -34.26999 1.00000 -34.26999 1.00000
+ 69 -34.26841 1.00000 -34.26841 1.00000
+ 70 -34.26681 1.00000 -34.26681 1.00000
+ 71 -34.26624 1.00000 -34.26624 1.00000
+ 72 -34.26520 1.00000 -34.26520 1.00000
+ 73 -34.26514 1.00000 -34.26514 1.00000
+ 74 -34.26453 1.00000 -34.26453 1.00000
+ 75 -34.26336 1.00000 -34.26336 1.00000
+ 76 -34.26310 1.00000 -34.26310 1.00000
+ 77 -34.26232 1.00000 -34.26232 1.00000
+ 78 -34.26164 1.00000 -34.26164 1.00000
+ 79 -34.26079 1.00000 -34.26079 1.00000
+ 80 -34.25984 1.00000 -34.25984 1.00000
+ 81 -34.25866 1.00000 -34.25866 1.00000
+ 82 -34.25823 1.00000 -34.25823 1.00000
+ 83 -34.25645 1.00000 -34.25645 1.00000
+ 84 -34.25533 1.00000 -34.25533 1.00000
+ 85 -34.25490 1.00000 -34.25490 1.00000
+ 86 -34.25453 1.00000 -34.25453 1.00000
+ 87 -34.25273 1.00000 -34.25273 1.00000
+ 88 -34.25198 1.00000 -34.25198 1.00000
+ 89 -34.25158 1.00000 -34.25158 1.00000
+ 90 -34.25098 1.00000 -34.25098 1.00000
+ 91 -34.25093 1.00000 -34.25093 1.00000
+ 92 -34.25037 1.00000 -34.25037 1.00000
+ 93 -34.24931 1.00000 -34.24931 1.00000
+ 94 -34.24889 1.00000 -34.24889 1.00000
+ 95 -34.24830 1.00000 -34.24830 1.00000
+ 96 -34.24824 1.00000 -34.24824 1.00000
+ 97 -34.24803 1.00000 -34.24803 1.00000
+ 98 -34.24597 1.00000 -34.24597 1.00000
+ 99 -34.24442 1.00000 -34.24442 1.00000
+ 100 -34.24436 1.00000 -34.24436 1.00000
+ 101 -34.24423 1.00000 -34.24423 1.00000
+ 102 -34.24364 1.00000 -34.24364 1.00000
+ 103 -34.24270 1.00000 -34.24270 1.00000
+ 104 -34.24266 1.00000 -34.24266 1.00000
+ 105 -34.24238 1.00000 -34.24238 1.00000
+ 106 -34.24073 1.00000 -34.24073 1.00000
+ 107 -34.23962 1.00000 -34.23962 1.00000
+ 108 -34.23874 1.00000 -34.23874 1.00000
+ 109 -34.23780 1.00000 -34.23780 1.00000
+ 110 -34.23676 1.00000 -34.23676 1.00000
+ 111 -34.23654 1.00000 -34.23654 1.00000
+ 112 -34.23609 1.00000 -34.23609 1.00000
+ 113 -34.23366 1.00000 -34.23366 1.00000
+ 114 -34.23268 1.00000 -34.23268 1.00000
+ 115 -34.23189 1.00000 -34.23189 1.00000
+ 116 -34.23120 1.00000 -34.23120 1.00000
+ 117 -34.22959 1.00000 -34.22959 1.00000
+ 118 -34.22918 1.00000 -34.22918 1.00000
+ 119 -34.20120 1.00000 -34.20120 1.00000
+ 120 -34.20043 1.00000 -34.20043 1.00000
+ 121 -34.19738 1.00000 -34.19738 1.00000
+ 122 -34.19562 1.00000 -34.19562 1.00000
+ 123 -34.19092 1.00000 -34.19092 1.00000
+ 124 -34.18666 1.00000 -34.18666 1.00000
+ 125 -34.18615 1.00000 -34.18615 1.00000
+ 126 -34.18570 1.00000 -34.18570 1.00000
+ 127 -34.18513 1.00000 -34.18513 1.00000
+ 128 -34.18400 1.00000 -34.18400 1.00000
+ 129 -34.18150 1.00000 -34.18150 1.00000
+ 130 -34.18034 1.00000 -34.18034 1.00000
+ 131 -34.17980 1.00000 -34.17980 1.00000
+ 132 -34.17686 1.00000 -34.17686 1.00000
+ 133 -34.17588 1.00000 -34.17588 1.00000
+ 134 -34.17342 1.00000 -34.17342 1.00000
+ 135 -34.17241 1.00000 -34.17241 1.00000
+ 136 -34.17064 1.00000 -34.17064 1.00000
+ 137 -34.16973 1.00000 -34.16973 1.00000
+ 138 -34.16689 1.00000 -34.16689 1.00000
+ 139 -34.16642 1.00000 -34.16642 1.00000
+ 140 -34.16426 1.00000 -34.16426 1.00000
+ 141 -34.16284 1.00000 -34.16284 1.00000
+ 142 -34.16130 1.00000 -34.16130 1.00000
+ 143 -34.16059 1.00000 -34.16059 1.00000
+ 144 -34.15776 1.00000 -34.15776 1.00000
+ 145 -34.15740 1.00000 -34.15740 1.00000
+ 146 -34.15561 1.00000 -34.15561 1.00000
+ 147 -34.15546 1.00000 -34.15546 1.00000
+ 148 -34.15502 1.00000 -34.15502 1.00000
+ 149 -34.15497 1.00000 -34.15497 1.00000
+ 150 -34.14912 1.00000 -34.14912 1.00000
+ 151 -34.14781 1.00000 -34.14781 1.00000
+ 152 -34.14734 1.00000 -34.14734 1.00000
+ 153 -34.14523 1.00000 -34.14523 1.00000
+ 154 -34.14414 1.00000 -34.14414 1.00000
+ 155 -34.14265 1.00000 -34.14265 1.00000
+ 156 -34.14255 1.00000 -34.14255 1.00000
+ 157 -34.13931 1.00000 -34.13931 1.00000
+ 158 -34.13853 1.00000 -34.13853 1.00000
+ 159 -34.13834 1.00000 -34.13834 1.00000
+ 160 -34.13818 1.00000 -34.13818 1.00000
+ 161 -34.13811 1.00000 -34.13811 1.00000
+ 162 -34.13500 1.00000 -34.13500 1.00000
+ 163 -34.13350 1.00000 -34.13350 1.00000
+ 164 -34.13008 1.00000 -34.13008 1.00000
+ 165 -34.12897 1.00000 -34.12897 1.00000
+ 166 -34.12740 1.00000 -34.12740 1.00000
+ 167 -34.12727 1.00000 -34.12727 1.00000
+ 168 -34.12713 1.00000 -34.12713 1.00000
+ 169 -34.12485 1.00000 -34.12485 1.00000
+ 170 -34.04627 1.00000 -34.04627 1.00000
+ 171 -34.04500 1.00000 -34.04500 1.00000
+ 172 -34.04491 1.00000 -34.04491 1.00000
+ 173 -34.04422 1.00000 -34.04422 1.00000
+ 174 -34.04414 1.00000 -34.04414 1.00000
+ 175 -34.04384 1.00000 -34.04384 1.00000
+ 176 -34.04347 1.00000 -34.04347 1.00000
+ 177 -34.04343 1.00000 -34.04343 1.00000
+ 178 -34.03555 1.00000 -34.03555 1.00000
+ 179 -34.03436 1.00000 -34.03436 1.00000
+ 180 -34.03417 1.00000 -34.03417 1.00000
+ 181 -34.03372 1.00000 -34.03372 1.00000
+ 182 -34.02830 1.00000 -34.02830 1.00000
+ 183 -34.02660 1.00000 -34.02660 1.00000
+ 184 -34.02594 1.00000 -34.02594 1.00000
+ 185 -34.02537 1.00000 -34.02537 1.00000
+ 186 -34.01592 1.00000 -34.01592 1.00000
+ 187 -34.01580 1.00000 -34.01580 1.00000
+ 188 -12.72437 1.00000 -12.72437 1.00000
+ 189 -12.14304 1.00000 -12.14304 1.00000
+ 190 -12.13245 1.00000 -12.13245 1.00000
+ 191 -12.06896 1.00000 -12.06896 1.00000
+ 192 -12.04592 1.00000 -12.04592 1.00000
+ 193 -12.02036 1.00000 -12.02036 1.00000
+ 194 -12.01166 1.00000 -12.01166 1.00000
+ 195 -11.98424 1.00000 -11.98424 1.00000
+ 196 -11.94316 1.00000 -11.94316 1.00000
+ 197 -11.88046 1.00000 -11.88046 1.00000
+ 198 -11.86068 1.00000 -11.86068 1.00000
+ 199 -11.85230 1.00000 -11.85230 1.00000
+ 200 -11.76740 1.00000 -11.76740 1.00000
+ 201 -11.66291 1.00000 -11.66291 1.00000
+ 202 -11.65214 1.00000 -11.65214 1.00000
+ 203 -11.64192 1.00000 -11.64192 1.00000
+ 204 -11.59517 1.00000 -11.59517 1.00000
+ 205 -11.49852 1.00000 -11.49852 1.00000
+ 206 -11.47654 1.00000 -11.47654 1.00000
+ 207 -11.46422 1.00000 -11.46422 1.00000
+ 208 -11.44415 1.00000 -11.44415 1.00000
+ 209 -11.43234 1.00000 -11.43234 1.00000
+ 210 -11.43188 1.00000 -11.43188 1.00000
+ 211 -11.42939 1.00000 -11.42939 1.00000
+ 212 -11.40122 1.00000 -11.40122 1.00000
+ 213 -11.36382 1.00000 -11.36382 1.00000
+ 214 -11.34133 1.00000 -11.34133 1.00000
+ 215 -11.33495 1.00000 -11.33495 1.00000
+ 216 -11.32878 1.00000 -11.32878 1.00000
+ 217 -11.32563 1.00000 -11.32563 1.00000
+ 218 -11.31893 1.00000 -11.31893 1.00000
+ 219 -11.30348 1.00000 -11.30348 1.00000
+ 220 -11.29487 1.00000 -11.29487 1.00000
+ 221 -11.28294 1.00000 -11.28294 1.00000
+ 222 -11.28054 1.00000 -11.28054 1.00000
+ 223 -11.27267 1.00000 -11.27267 1.00000
+ 224 -11.26521 1.00000 -11.26521 1.00000
+ 225 -11.25279 1.00000 -11.25279 1.00000
+ 226 -11.23626 1.00000 -11.23626 1.00000
+ 227 -11.23577 1.00000 -11.23577 1.00000
+ 228 -11.22725 1.00000 -11.22725 1.00000
+ 229 -11.21824 1.00000 -11.21824 1.00000
+ 230 -11.15981 1.00000 -11.15981 1.00000
+ 231 -11.06114 1.00000 -11.06114 1.00000
+ 232 -11.04067 1.00000 -11.04067 1.00000
+ 233 -11.01821 1.00000 -11.01821 1.00000
+ 234 -11.00502 1.00000 -11.00502 1.00000
+ 235 -10.99720 1.00000 -10.99720 1.00000
+ 236 0.16919 1.00000 0.16919 1.00000
+ 237 0.16988 1.00000 0.16988 1.00000
+ 238 0.17085 1.00000 0.17085 1.00000
+ 239 0.26584 1.00000 0.26584 1.00000
+ 240 0.71717 1.00000 0.71717 1.00000
+ 241 0.72144 1.00000 0.72144 1.00000
+ 242 0.72163 1.00000 0.72163 1.00000
+ 243 0.98961 1.00000 0.98961 1.00000
+ 244 0.99012 1.00000 0.99012 1.00000
+ 245 1.00199 1.00000 1.00199 1.00000
+ 246 1.00260 1.00000 1.00260 1.00000
+ 247 1.04051 1.00000 1.04051 1.00000
+ 248 1.08183 1.00000 1.08183 1.00000
+ 249 1.18005 1.00000 1.18005 1.00000
+ 250 1.19743 1.00000 1.19743 1.00000
+ 251 1.20066 1.00000 1.20066 1.00000
+ 252 1.22480 1.00000 1.22480 1.00000
+ 253 1.24614 1.00000 1.24614 1.00000
+ 254 1.25134 1.00000 1.25134 1.00000
+ 255 1.25804 1.00000 1.25804 1.00000
+ 256 1.28194 1.00000 1.28194 1.00000
+ 257 1.28443 1.00000 1.28443 1.00000
+ 258 1.29885 1.00000 1.29885 1.00000
+ 259 1.31592 1.00000 1.31592 1.00000
+ 260 1.35441 1.00000 1.35441 1.00000
+ 261 1.37100 1.00000 1.37100 1.00000
+ 262 1.37480 1.00000 1.37480 1.00000
+ 263 1.38164 1.00000 1.38164 1.00000
+ 264 1.40408 1.00000 1.40408 1.00000
+ 265 1.48130 1.00000 1.48130 1.00000
+ 266 1.50516 1.00000 1.50516 1.00000
+ 267 1.52575 1.00000 1.52575 1.00000
+ 268 1.53658 1.00000 1.53658 1.00000
+ 269 1.57188 1.00000 1.57188 1.00000
+ 270 1.69182 1.00000 1.69182 1.00000
+ 271 1.72825 1.00000 1.72825 1.00000
+ 272 1.76453 1.00000 1.76453 1.00000
+ 273 1.77383 1.00000 1.77383 1.00000
+ 274 1.79307 1.00000 1.79307 1.00000
+ 275 1.86979 1.00000 1.86979 1.00000
+ 276 1.91697 1.00000 1.91697 1.00000
+ 277 2.03575 1.00000 2.03575 1.00000
+ 278 2.04397 1.00000 2.04397 1.00000
+ 279 2.07073 1.00000 2.07073 1.00000
+ 280 2.08302 1.00000 2.08302 1.00000
+ 281 2.11772 1.00000 2.11772 1.00000
+ 282 2.14226 1.00000 2.14226 1.00000
+ 283 2.18316 1.00000 2.18316 1.00000
+ 284 2.20101 1.00000 2.20101 1.00000
+ 285 2.20172 1.00000 2.20172 1.00000
+ 286 2.23392 1.00000 2.23392 1.00000
+ 287 2.24814 1.00000 2.24814 1.00000
+ 288 2.34874 1.00000 2.34874 1.00000
+ 289 2.37652 1.00000 2.37652 1.00000
+ 290 2.40727 1.00000 2.40727 1.00000
+ 291 2.48066 1.00000 2.48066 1.00000
+ 292 2.53553 1.00000 2.53553 1.00000
+ 293 2.55150 1.00000 2.55150 1.00000
+ 294 2.59618 1.00000 2.59618 1.00000
+ 295 2.60914 1.00000 2.60914 1.00000
+ 296 2.73548 1.00000 2.73548 1.00000
+ 297 2.86809 1.00000 2.86809 1.00000
+ 298 2.95187 1.00000 2.95187 1.00000
+ 299 2.95508 1.00000 2.95508 1.00000
+ 300 2.97154 1.00000 2.97154 1.00000
+ 301 2.97860 1.00000 2.97860 1.00000
+ 302 2.97984 1.00000 2.97984 1.00000
+ 303 2.98828 1.00000 2.98828 1.00000
+ 304 3.01384 1.00000 3.01384 1.00000
+ 305 3.11904 1.00000 3.11904 1.00000
+ 306 3.12956 1.00000 3.12956 1.00000
+ 307 3.47344 1.00000 3.47344 1.00000
+ 308 3.47770 1.00000 3.47770 1.00000
+ 309 3.50027 1.00000 3.50027 1.00000
+ 310 3.50592 1.00000 3.50592 1.00000
+ 311 3.52038 1.00000 3.52038 1.00000
+ 312 3.52216 1.00000 3.52216 1.00000
+ 313 3.53764 1.00000 3.53764 1.00000
+ 314 3.55392 1.00000 3.55392 1.00000
+ 315 3.55586 1.00000 3.55586 1.00000
+ 316 3.55964 1.00000 3.55964 1.00000
+ 317 3.58042 1.00000 3.58042 1.00000
+ 318 3.64228 1.00000 3.64228 1.00000
+ 319 3.64725 1.00000 3.64725 1.00000
+ 320 3.64812 1.00000 3.64812 1.00000
+ 321 3.65441 1.00000 3.65441 1.00000
+ 322 3.68003 1.00000 3.68003 1.00000
+ 323 3.68356 1.00000 3.68356 1.00000
+ 324 3.70096 1.00000 3.70096 1.00000
+ 325 3.72797 0.99999 3.72797 0.99999
+ 326 3.75758 0.99999 3.75758 0.99999
+ 327 3.75802 0.99999 3.75802 0.99999
+ 328 3.76254 0.99999 3.76254 0.99999
+ 329 3.81098 0.99999 3.81098 0.99999
+ 330 3.81448 0.99999 3.81448 0.99999
+ 331 3.83383 0.99998 3.83383 0.99998
+ 332 3.83402 0.99998 3.83402 0.99998
+ 333 3.83445 0.99998 3.83445 0.99998
+ 334 3.83962 0.99998 3.83962 0.99998
+ 335 3.85577 0.99998 3.85577 0.99998
+ 336 3.86305 0.99998 3.86305 0.99998
+ 337 3.89164 0.99997 3.89164 0.99997
+ 338 3.89292 0.99997 3.89292 0.99997
+ 339 3.90993 0.99997 3.90993 0.99997
+ 340 3.93026 0.99996 3.93026 0.99996
+ 341 3.95221 0.99995 3.95221 0.99995
+ 342 3.95590 0.99995 3.95590 0.99995
+ 343 3.97505 0.99994 3.97505 0.99994
+ 344 3.97556 0.99994 3.97556 0.99994
+ 345 4.00671 0.99991 4.00671 0.99991
+ 346 4.01416 0.99991 4.01416 0.99991
+ 347 4.02247 0.99990 4.02247 0.99990
+ 348 4.03553 0.99989 4.03553 0.99989
+ 349 4.08061 0.99982 4.08061 0.99982
+ 350 4.08487 0.99981 4.08487 0.99981
+ 351 4.09015 0.99980 4.09015 0.99980
+ 352 4.12991 0.99971 4.12991 0.99971
+ 353 4.13000 0.99971 4.13000 0.99971
+ 354 4.13415 0.99969 4.13415 0.99969
+ 355 4.14197 0.99967 4.14197 0.99967
+ 356 4.15738 0.99962 4.15738 0.99962
+ 357 4.16534 0.99958 4.16534 0.99958
+ 358 4.17998 0.99952 4.17998 0.99952
+ 359 4.19183 0.99946 4.19183 0.99946
+ 360 4.20576 0.99938 4.20576 0.99938
+ 361 4.20673 0.99937 4.20673 0.99937
+ 362 4.21343 0.99933 4.21343 0.99933
+ 363 4.21374 0.99932 4.21374 0.99932
+ 364 4.29348 0.99850 4.29348 0.99850
+ 365 4.31202 0.99820 4.31202 0.99820
+ 366 4.35505 0.99723 4.35505 0.99723
+ 367 4.41005 0.99521 4.41005 0.99521
+ 368 4.41742 0.99484 4.41742 0.99484
+ 369 4.44895 0.99294 4.44895 0.99294
+ 370 4.49484 0.98888 4.49484 0.98888
+ 371 4.53007 0.98425 4.53007 0.98425
+ 372 4.53390 0.98365 4.53390 0.98365
+ 373 4.54882 0.98107 4.54882 0.98107
+ 374 4.56842 0.97707 4.56842 0.97707
+ 375 4.72982 0.89453 4.72982 0.89453
+ 376 4.78473 0.83044 4.78473 0.83044
+ 377 4.88837 0.63470 4.88837 0.63470
+ 378 4.88897 0.63329 4.88897 0.63329
+ 379 4.89366 0.62235 4.89366 0.62235
+ 380 9.71155 0.00000 9.71155 0.00000
+ 381 12.11269 0.00000 12.11269 0.00000
+ 382 12.13244 0.00000 12.13244 0.00000
+ 383 12.71188 0.00000 12.71188 0.00000
+ 384 12.71918 0.00000 12.71918 0.00000
+ 385 12.83386 0.00000 12.83386 0.00000
+ 386 12.85254 0.00000 12.85254 0.00000
+ 387 12.85291 0.00000 12.85291 0.00000
+ 388 12.85455 0.00000 12.85455 0.00000
+ 389 12.92703 0.00000 12.92703 0.00000
+ 390 12.95539 0.00000 12.95539 0.00000
+ 391 12.98254 0.00000 12.98254 0.00000
+ 392 13.03731 0.00000 13.03731 0.00000
+ 393 13.30569 0.00000 13.30569 0.00000
+ 394 13.34080 0.00000 13.34080 0.00000
+ 395 13.37868 0.00000 13.37868 0.00000
+ 396 13.46330 0.00000 13.46330 0.00000
+ 397 14.12215 0.00000 14.12215 0.00000
+ 398 14.14108 0.00000 14.14108 0.00000
+ 399 14.14422 0.00000 14.14422 0.00000
+ 400 14.16021 0.00000 14.16021 0.00000
+ 401 14.19906 0.00000 14.19906 0.00000
+ 402 14.20084 0.00000 14.20084 0.00000
+ 403 14.27780 0.00000 14.27780 0.00000
+ 404 14.74904 0.00000 14.74904 0.00000
+ 405 14.75581 0.00000 14.75581 0.00000
+ 406 14.76594 0.00000 14.76594 0.00000
+ 407 14.79577 0.00000 14.79577 0.00000
+ 408 14.79863 0.00000 14.79863 0.00000
+ 409 14.82126 0.00000 14.82126 0.00000
+ 410 15.01231 0.00000 15.01231 0.00000
+ 411 15.02269 0.00000 15.02269 0.00000
+ 412 15.08448 0.00000 15.08448 0.00000
+ 413 15.10244 0.00000 15.10244 0.00000
+ 414 15.11169 0.00000 15.11169 0.00000
+ 415 15.14770 0.00000 15.14770 0.00000
+ 416 15.17774 0.00000 15.17774 0.00000
+ 417 15.38809 0.00000 15.38809 0.00000
+ 418 15.42854 0.00000 15.42854 0.00000
+ 419 15.48119 0.00000 15.48119 0.00000
+ 420 15.50710 0.00000 15.50710 0.00000
+ 421 15.50860 0.00000 15.50860 0.00000
+ 422 15.54295 0.00000 15.54295 0.00000
+ 423 15.56048 0.00000 15.56048 0.00000
+ 424 15.59495 0.00000 15.59495 0.00000
+ 425 15.60351 0.00000 15.60351 0.00000
+ 426 15.66447 0.00000 15.66447 0.00000
+ 427 15.68330 0.00000 15.68330 0.00000
+ 428 15.70156 0.00000 15.70156 0.00000
+ 429 15.70711 0.00000 15.70711 0.00000
+ 430 15.74897 0.00000 15.74897 0.00000
+ 431 16.12511 0.00000 16.12511 0.00000
+ 432 16.15514 0.00000 16.15514 0.00000
+ 433 16.19754 0.00000 16.19754 0.00000
+ 434 16.20862 0.00000 16.20862 0.00000
+ 435 16.25812 0.00000 16.25812 0.00000
+ 436 16.26191 0.00000 16.26191 0.00000
+ 437 16.30542 0.00000 16.30542 0.00000
+ 438 16.32124 0.00000 16.32124 0.00000
+ 439 16.55974 0.00000 16.55974 0.00000
+ 440 16.57103 0.00000 16.57103 0.00000
+ 441 16.60047 0.00000 16.60047 0.00000
+ 442 16.61724 0.00000 16.61724 0.00000
+ 443 16.62192 0.00000 16.62192 0.00000
+ 444 16.63332 0.00000 16.63332 0.00000
+ 445 16.67474 0.00000 16.67474 0.00000
+ 446 16.69271 0.00000 16.69271 0.00000
+ 447 16.69514 0.00000 16.69514 0.00000
+ 448 16.71050 0.00000 16.71050 0.00000
+ 449 16.75306 0.00000 16.75306 0.00000
+ 450 16.75410 0.00000 16.75410 0.00000
+ 451 16.81573 0.00000 16.81573 0.00000
+ 452 16.83088 0.00000 16.83088 0.00000
+ 453 17.03565 0.00000 17.03565 0.00000
+ 454 17.04623 0.00000 17.04623 0.00000
+ 455 17.08185 0.00000 17.08185 0.00000
+ 456 17.08588 0.00000 17.08588 0.00000
+ 457 17.13004 0.00000 17.13004 0.00000
+ 458 17.27562 0.00000 17.27562 0.00000
+
+Fermi level: 4.94361
+
+Gap: 4.818 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03087 0.08076 -0.03136
+ 1 Mg 0.09269 0.01567 -0.05117
+ 2 Mg 0.06188 -0.06508 -0.01984
+ 3 Mg 0.01838 0.00311 -0.01015
+ 4 Mg 0.03153 0.00848 -0.01362
+ 5 Mg -0.00758 -0.00341 0.04129
+ 6 Mg -0.08527 0.01708 -0.03532
+ 7 Mg -0.00249 -0.00042 0.00137
+ 8 Mg 0.00000 0.00000 -0.00000
+ 9 Mg -0.07225 -0.04188 -0.00772
+ 10 Mg -0.03885 -0.00443 -0.01566
+ 11 Mg -0.03039 0.03510 0.01453
+ 12 Mg -0.01462 -0.00247 0.00807
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.02800 0.05719 -0.03321
+ 15 Mg -0.04341 0.00559 -0.01853
+ 16 Mg -0.04035 0.02285 0.06988
+ 17 Mg 0.00905 0.03302 -0.08739
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00905 -0.03302 0.08739
+ 20 Mg -0.02244 -0.05064 -0.05616
+ 21 Mg -0.00495 -0.01376 0.04522
+ 22 Mg 0.02919 0.00178 -0.01990
+ 23 Mg 0.01833 0.04333 -0.01236
+ 24 Mg 0.00000 -0.00000 -0.00000
+ 25 Mg -0.01833 -0.04333 0.01236
+ 26 Mg -0.02919 -0.00178 0.01990
+ 27 Mg 0.00495 0.01376 -0.04522
+ 28 Mg 0.02244 0.05064 0.05616
+ 29 Mg 0.00249 0.00042 -0.00137
+ 30 Mg 0.08527 -0.01708 0.03532
+ 31 Mg 0.04035 -0.02285 -0.06988
+ 32 Mg 0.04341 -0.00559 0.01853
+ 33 Mg 0.02800 -0.05719 0.03321
+ 34 Mg 0.01462 0.00247 -0.00807
+ 35 Mg 0.03039 -0.03510 -0.01453
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.03885 0.00443 0.01566
+ 38 Mg 0.07225 0.04188 0.00772
+ 39 Mg -0.09269 -0.01567 0.05117
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00758 0.00341 -0.04129
+ 42 Mg -0.03153 -0.00848 0.01362
+ 43 Mg -0.01838 -0.00311 0.01015
+ 44 Mg -0.00000 0.00000 0.00000
+ 45 Mg -0.06188 0.06508 0.01984
+ 46 Mg -0.03087 -0.08076 0.03136
+ 47 O -0.04085 0.01394 -0.03917
+ 48 O 0.03049 0.01000 -0.04152
+ 49 O -0.00227 -0.00438 -0.00842
+ 50 O -0.00849 -0.00673 0.00244
+ 51 O -0.03049 -0.01000 0.04152
+ 52 O -0.02341 -0.01584 0.05416
+ 53 O 0.04085 -0.01394 0.03917
+ 54 O 0.02738 0.02926 -0.03080
+ 55 O -0.06057 0.00164 -0.00780
+ 56 O 0.00849 0.00673 -0.00244
+ 57 O 0.02247 0.02561 -0.03441
+ 58 O 0.00227 0.00438 0.00842
+ 59 O -0.00918 0.00476 0.01422
+ 60 O 0.04623 -0.01400 -0.00351
+ 61 O -0.02569 -0.00214 -0.04719
+ 62 O 0.01330 -0.00934 -0.03237
+ 63 O 0.04662 -0.01675 -0.01005
+ 64 O 0.01555 -0.01822 0.05314
+ 65 O -0.01046 0.01717 -0.01369
+ 66 O 0.03109 0.01684 0.00787
+ 67 O 0.01336 -0.02045 0.01793
+ 68 O 0.03433 -0.04099 0.00374
+ 69 O -0.01516 -0.00888 -0.00079
+ 70 O 0.00473 0.00479 0.00707
+ 71 O -0.00241 -0.04396 -0.01783
+ 72 O 0.00367 0.04742 -0.02472
+ 73 O 0.05216 0.00397 -0.00411
+ 74 O -0.03109 -0.01684 -0.00787
+ 75 O 0.01046 -0.01717 0.01369
+ 76 O -0.04662 0.01675 0.01005
+ 77 O -0.01330 0.00934 0.03237
+ 78 O 0.02569 0.00214 0.04719
+ 79 O -0.00797 0.00394 0.00665
+ 80 O -0.00367 -0.04742 0.02472
+ 81 O 0.00241 0.04396 0.01783
+ 82 O 0.01516 0.00888 0.00079
+ 83 O -0.03433 0.04099 -0.00374
+ 84 O -0.01336 0.02045 -0.01793
+ 85 O 0.06057 -0.00164 0.00780
+ 86 O -0.02738 -0.02926 0.03080
+ 87 O -0.05216 -0.00397 0.00411
+ 88 O 0.02341 0.01584 -0.05416
+ 89 O -0.04623 0.01400 0.00351
+ 90 O 0.00918 -0.00476 -0.01422
+ 91 O 0.00797 -0.00394 -0.00665
+ 92 O -0.02247 -0.02561 0.03441
+ 93 O -0.01555 0.01822 -0.05314
+ 94 O -0.00473 -0.00479 -0.00707
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.302734 0.079411 7.815165 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.628198 -2.180727 7.122226 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178418 5.263906 7.816353 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436367 2.892110 7.095768 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.866466 0.141771 7.795522 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716299 0.571816 6.387789 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.630140 -2.179786 7.122545 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000007 -1.736482 5.671327 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.027288 5.191965 7.793320 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578373 5.648176 6.380521 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713100 2.904556 7.092250 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856234 3.328232 5.671399 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.410925 0.605538 6.364032 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.851054 1.011574 4.953497 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.726336 1.457542 3.572199 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.135634 -1.756280 5.739381 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000946 -0.848442 2.767603 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.589488 5.690430 6.432987 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004510 6.078966 4.971613 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.561741 6.517599 3.537784 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279952 3.338433 5.675214 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855565 4.186318 2.831771 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.986127 1.007152 4.969201 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.419877 1.445785 3.535372 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.834899 1.834321 2.073997 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136587 -0.868239 2.835658 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.506440 -0.424936 1.384439 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.150722 6.067209 4.934786 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.573333 6.513177 3.553488 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.013462 6.919213 2.142953 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280620 4.196519 2.835586 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.711286 4.620195 1.414734 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.002759 1.876574 2.126464 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.451675 2.332786 0.713665 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.764778 -0.423994 1.384759 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140686 6.952935 2.119196 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.557921 7.382979 0.711462 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.860754 4.632641 1.411217 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.602804 2.260845 0.690632 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.727120 7.445340 0.691819 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.282158 -0.141148 4.600081 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280776 7.671052 3.890129 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.421004 4.913047 4.600692 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.137267 2.606900 3.898205 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856390 -0.146302 4.616856 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839906 0.289113 3.194547 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857772 7.665898 3.906903 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848357 8.104215 2.480325 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.272307 8.535118 1.068355 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712880 4.917851 4.608779 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992922 5.351295 3.187585 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003382 2.611704 3.906293 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.697670 3.047592 2.483819 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.138078 3.476111 1.064945 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.709651 0.289591 3.185569 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.911764 0.766112 1.880368 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.849454 1.157061 0.355191 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.720449 8.101697 2.483590 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.803224 8.438830 1.128876 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.605657 6.297101 8.133992 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.857111 5.351526 3.191153 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716959 5.778875 1.775800 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.989130 6.211823 0.357776 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570839 3.045683 2.488922 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000229 3.469319 1.061843 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560617 1.309654 8.155882 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.288409 0.723328 1.776657 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.818730 1.227649 0.372993 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.227611 -0.914079 7.378109 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.425068 6.367690 8.151794 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.336150 6.758639 6.626616 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.714735 7.235160 5.321416 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425969 5.786475 1.771865 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863769 6.215097 0.351103 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424616 4.055432 7.445142 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564744 1.312927 8.149209 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141345 1.745876 6.731184 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567276 2.173225 5.315832 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.847921 -1.010367 7.438630 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.423970 -0.579464 6.026660 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.864022 6.801423 6.730328 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.415519 7.235638 5.312438 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.713691 4.048640 7.442040 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.273284 4.477159 6.023166 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001582 1.738275 6.735120 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568536 2.173456 5.319400 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703938 -0.576946 6.023395 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853548 4.479067 6.018062 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:26:26 -489.020180 -3.74 +0.0000
+iter: 2 23:26:36 -489.016310 -4.72 -3.34 +0.0000
+iter: 3 23:26:46 -489.015215c -4.93 -3.56 -0.0000
+iter: 4 23:26:55 -489.015042c -5.34 -3.79 -0.0000
+iter: 5 23:27:05 -489.015036c -5.57 -4.01c -0.0000
+iter: 6 23:27:16 -489.014970c -6.03 -4.20c -0.0000
+iter: 7 23:27:26 -489.014980c -6.36 -4.43c -0.0000
+iter: 8 23:27:35 -489.014967c -6.97 -4.45c -0.0000
+iter: 9 23:27:46 -489.014968c -7.97c -4.63c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +187.163980
+Potential: -26.737489
+External: +0.000000
+XC: -641.798234
+Entropy (-ST): -0.682450
+Local: -7.301999
+SIC: +0.000000
+--------------------------
+Free energy: -489.356193
+Extrapolated: -489.014968
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.49639 1.00000 -67.49639 1.00000
+ 1 -67.49201 1.00000 -67.49201 1.00000
+ 2 -67.49181 1.00000 -67.49181 1.00000
+ 3 -67.49072 1.00000 -67.49072 1.00000
+ 4 -67.49051 1.00000 -67.49051 1.00000
+ 5 -67.48754 1.00000 -67.48754 1.00000
+ 6 -67.48630 1.00000 -67.48630 1.00000
+ 7 -67.48518 1.00000 -67.48518 1.00000
+ 8 -67.48503 1.00000 -67.48503 1.00000
+ 9 -67.48408 1.00000 -67.48408 1.00000
+ 10 -67.48303 1.00000 -67.48303 1.00000
+ 11 -67.48296 1.00000 -67.48296 1.00000
+ 12 -67.48027 1.00000 -67.48027 1.00000
+ 13 -67.47992 1.00000 -67.47992 1.00000
+ 14 -67.47889 1.00000 -67.47889 1.00000
+ 15 -67.47833 1.00000 -67.47833 1.00000
+ 16 -67.47799 1.00000 -67.47799 1.00000
+ 17 -67.47760 1.00000 -67.47760 1.00000
+ 18 -67.47710 1.00000 -67.47710 1.00000
+ 19 -67.47658 1.00000 -67.47658 1.00000
+ 20 -67.47596 1.00000 -67.47596 1.00000
+ 21 -67.47593 1.00000 -67.47593 1.00000
+ 22 -67.47486 1.00000 -67.47486 1.00000
+ 23 -67.47468 1.00000 -67.47468 1.00000
+ 24 -67.42494 1.00000 -67.42494 1.00000
+ 25 -67.40425 1.00000 -67.40425 1.00000
+ 26 -67.40425 1.00000 -67.40425 1.00000
+ 27 -67.38508 1.00000 -67.38508 1.00000
+ 28 -67.38505 1.00000 -67.38505 1.00000
+ 29 -67.38253 1.00000 -67.38253 1.00000
+ 30 -67.38251 1.00000 -67.38251 1.00000
+ 31 -67.37106 1.00000 -67.37106 1.00000
+ 32 -67.37103 1.00000 -67.37103 1.00000
+ 33 -67.36933 1.00000 -67.36933 1.00000
+ 34 -67.36889 1.00000 -67.36889 1.00000
+ 35 -67.36879 1.00000 -67.36879 1.00000
+ 36 -67.36856 1.00000 -67.36856 1.00000
+ 37 -67.36677 1.00000 -67.36677 1.00000
+ 38 -67.36668 1.00000 -67.36668 1.00000
+ 39 -67.35912 1.00000 -67.35912 1.00000
+ 40 -67.35902 1.00000 -67.35902 1.00000
+ 41 -67.26821 1.00000 -67.26821 1.00000
+ 42 -67.26820 1.00000 -67.26820 1.00000
+ 43 -67.26820 1.00000 -67.26820 1.00000
+ 44 -67.26817 1.00000 -67.26817 1.00000
+ 45 -67.25649 1.00000 -67.25649 1.00000
+ 46 -67.25649 1.00000 -67.25649 1.00000
+ 47 -34.30971 1.00000 -34.30971 1.00000
+ 48 -34.29993 1.00000 -34.29993 1.00000
+ 49 -34.29469 1.00000 -34.29469 1.00000
+ 50 -34.29450 1.00000 -34.29450 1.00000
+ 51 -34.29227 1.00000 -34.29227 1.00000
+ 52 -34.29226 1.00000 -34.29226 1.00000
+ 53 -34.29015 1.00000 -34.29015 1.00000
+ 54 -34.28777 1.00000 -34.28777 1.00000
+ 55 -34.28722 1.00000 -34.28722 1.00000
+ 56 -34.28452 1.00000 -34.28452 1.00000
+ 57 -34.28435 1.00000 -34.28435 1.00000
+ 58 -34.28141 1.00000 -34.28141 1.00000
+ 59 -34.28134 1.00000 -34.28134 1.00000
+ 60 -34.28061 1.00000 -34.28061 1.00000
+ 61 -34.28059 1.00000 -34.28059 1.00000
+ 62 -34.27808 1.00000 -34.27808 1.00000
+ 63 -34.27789 1.00000 -34.27789 1.00000
+ 64 -34.27726 1.00000 -34.27726 1.00000
+ 65 -34.27685 1.00000 -34.27685 1.00000
+ 66 -34.27551 1.00000 -34.27551 1.00000
+ 67 -34.27542 1.00000 -34.27542 1.00000
+ 68 -34.27482 1.00000 -34.27482 1.00000
+ 69 -34.27296 1.00000 -34.27296 1.00000
+ 70 -34.27272 1.00000 -34.27272 1.00000
+ 71 -34.26967 1.00000 -34.26967 1.00000
+ 72 -34.26899 1.00000 -34.26899 1.00000
+ 73 -34.26897 1.00000 -34.26897 1.00000
+ 74 -34.26742 1.00000 -34.26742 1.00000
+ 75 -34.26727 1.00000 -34.26727 1.00000
+ 76 -34.26634 1.00000 -34.26634 1.00000
+ 77 -34.26627 1.00000 -34.26627 1.00000
+ 78 -34.26504 1.00000 -34.26504 1.00000
+ 79 -34.26457 1.00000 -34.26457 1.00000
+ 80 -34.26419 1.00000 -34.26419 1.00000
+ 81 -34.26379 1.00000 -34.26379 1.00000
+ 82 -34.26131 1.00000 -34.26131 1.00000
+ 83 -34.26010 1.00000 -34.26010 1.00000
+ 84 -34.25994 1.00000 -34.25994 1.00000
+ 85 -34.25899 1.00000 -34.25899 1.00000
+ 86 -34.25876 1.00000 -34.25876 1.00000
+ 87 -34.25707 1.00000 -34.25707 1.00000
+ 88 -34.25607 1.00000 -34.25607 1.00000
+ 89 -34.25518 1.00000 -34.25518 1.00000
+ 90 -34.25484 1.00000 -34.25484 1.00000
+ 91 -34.25449 1.00000 -34.25449 1.00000
+ 92 -34.25368 1.00000 -34.25368 1.00000
+ 93 -34.25327 1.00000 -34.25327 1.00000
+ 94 -34.25280 1.00000 -34.25280 1.00000
+ 95 -34.25217 1.00000 -34.25217 1.00000
+ 96 -34.25131 1.00000 -34.25131 1.00000
+ 97 -34.25118 1.00000 -34.25118 1.00000
+ 98 -34.25050 1.00000 -34.25050 1.00000
+ 99 -34.24882 1.00000 -34.24882 1.00000
+ 100 -34.24736 1.00000 -34.24736 1.00000
+ 101 -34.24686 1.00000 -34.24686 1.00000
+ 102 -34.24612 1.00000 -34.24612 1.00000
+ 103 -34.24589 1.00000 -34.24589 1.00000
+ 104 -34.24495 1.00000 -34.24495 1.00000
+ 105 -34.24470 1.00000 -34.24470 1.00000
+ 106 -34.24264 1.00000 -34.24264 1.00000
+ 107 -34.24221 1.00000 -34.24221 1.00000
+ 108 -34.24217 1.00000 -34.24217 1.00000
+ 109 -34.24052 1.00000 -34.24052 1.00000
+ 110 -34.23925 1.00000 -34.23925 1.00000
+ 111 -34.23854 1.00000 -34.23854 1.00000
+ 112 -34.23776 1.00000 -34.23776 1.00000
+ 113 -34.23605 1.00000 -34.23605 1.00000
+ 114 -34.23538 1.00000 -34.23538 1.00000
+ 115 -34.23520 1.00000 -34.23520 1.00000
+ 116 -34.23499 1.00000 -34.23499 1.00000
+ 117 -34.23214 1.00000 -34.23214 1.00000
+ 118 -34.23205 1.00000 -34.23205 1.00000
+ 119 -34.19950 1.00000 -34.19950 1.00000
+ 120 -34.19854 1.00000 -34.19854 1.00000
+ 121 -34.19531 1.00000 -34.19531 1.00000
+ 122 -34.18882 1.00000 -34.18882 1.00000
+ 123 -34.18401 1.00000 -34.18401 1.00000
+ 124 -34.18069 1.00000 -34.18069 1.00000
+ 125 -34.18062 1.00000 -34.18062 1.00000
+ 126 -34.17998 1.00000 -34.17998 1.00000
+ 127 -34.17820 1.00000 -34.17820 1.00000
+ 128 -34.17752 1.00000 -34.17752 1.00000
+ 129 -34.17622 1.00000 -34.17622 1.00000
+ 130 -34.17461 1.00000 -34.17461 1.00000
+ 131 -34.17202 1.00000 -34.17202 1.00000
+ 132 -34.16983 1.00000 -34.16983 1.00000
+ 133 -34.16899 1.00000 -34.16899 1.00000
+ 134 -34.16657 1.00000 -34.16657 1.00000
+ 135 -34.16606 1.00000 -34.16606 1.00000
+ 136 -34.16419 1.00000 -34.16419 1.00000
+ 137 -34.16358 1.00000 -34.16358 1.00000
+ 138 -34.16261 1.00000 -34.16261 1.00000
+ 139 -34.16072 1.00000 -34.16072 1.00000
+ 140 -34.16072 1.00000 -34.16072 1.00000
+ 141 -34.15814 1.00000 -34.15814 1.00000
+ 142 -34.15780 1.00000 -34.15780 1.00000
+ 143 -34.15647 1.00000 -34.15647 1.00000
+ 144 -34.15601 1.00000 -34.15601 1.00000
+ 145 -34.15509 1.00000 -34.15509 1.00000
+ 146 -34.15418 1.00000 -34.15418 1.00000
+ 147 -34.15254 1.00000 -34.15254 1.00000
+ 148 -34.14991 1.00000 -34.14991 1.00000
+ 149 -34.14900 1.00000 -34.14900 1.00000
+ 150 -34.14144 1.00000 -34.14144 1.00000
+ 151 -34.14063 1.00000 -34.14063 1.00000
+ 152 -34.14010 1.00000 -34.14010 1.00000
+ 153 -34.13792 1.00000 -34.13792 1.00000
+ 154 -34.13772 1.00000 -34.13772 1.00000
+ 155 -34.13594 1.00000 -34.13594 1.00000
+ 156 -34.13563 1.00000 -34.13563 1.00000
+ 157 -34.13217 1.00000 -34.13217 1.00000
+ 158 -34.13162 1.00000 -34.13162 1.00000
+ 159 -34.13160 1.00000 -34.13160 1.00000
+ 160 -34.13141 1.00000 -34.13141 1.00000
+ 161 -34.13096 1.00000 -34.13096 1.00000
+ 162 -34.12769 1.00000 -34.12769 1.00000
+ 163 -34.12548 1.00000 -34.12548 1.00000
+ 164 -34.12312 1.00000 -34.12312 1.00000
+ 165 -34.12243 1.00000 -34.12243 1.00000
+ 166 -34.12011 1.00000 -34.12011 1.00000
+ 167 -34.12002 1.00000 -34.12002 1.00000
+ 168 -34.11951 1.00000 -34.11951 1.00000
+ 169 -34.11696 1.00000 -34.11696 1.00000
+ 170 -34.05211 1.00000 -34.05211 1.00000
+ 171 -34.05083 1.00000 -34.05083 1.00000
+ 172 -34.05063 1.00000 -34.05063 1.00000
+ 173 -34.04993 1.00000 -34.04993 1.00000
+ 174 -34.04991 1.00000 -34.04991 1.00000
+ 175 -34.04948 1.00000 -34.04948 1.00000
+ 176 -34.04922 1.00000 -34.04922 1.00000
+ 177 -34.04905 1.00000 -34.04905 1.00000
+ 178 -34.03985 1.00000 -34.03985 1.00000
+ 179 -34.03893 1.00000 -34.03893 1.00000
+ 180 -34.03868 1.00000 -34.03868 1.00000
+ 181 -34.03809 1.00000 -34.03809 1.00000
+ 182 -34.03323 1.00000 -34.03323 1.00000
+ 183 -34.03139 1.00000 -34.03139 1.00000
+ 184 -34.03066 1.00000 -34.03066 1.00000
+ 185 -34.03009 1.00000 -34.03009 1.00000
+ 186 -34.01946 1.00000 -34.01946 1.00000
+ 187 -34.01934 1.00000 -34.01934 1.00000
+ 188 -12.72559 1.00000 -12.72559 1.00000
+ 189 -12.14348 1.00000 -12.14348 1.00000
+ 190 -12.13574 1.00000 -12.13574 1.00000
+ 191 -12.07065 1.00000 -12.07065 1.00000
+ 192 -12.04788 1.00000 -12.04788 1.00000
+ 193 -12.02031 1.00000 -12.02031 1.00000
+ 194 -12.01256 1.00000 -12.01256 1.00000
+ 195 -11.98552 1.00000 -11.98552 1.00000
+ 196 -11.94459 1.00000 -11.94459 1.00000
+ 197 -11.88049 1.00000 -11.88049 1.00000
+ 198 -11.86283 1.00000 -11.86283 1.00000
+ 199 -11.85301 1.00000 -11.85301 1.00000
+ 200 -11.76920 1.00000 -11.76920 1.00000
+ 201 -11.66375 1.00000 -11.66375 1.00000
+ 202 -11.65359 1.00000 -11.65359 1.00000
+ 203 -11.64460 1.00000 -11.64460 1.00000
+ 204 -11.59607 1.00000 -11.59607 1.00000
+ 205 -11.49702 1.00000 -11.49702 1.00000
+ 206 -11.47660 1.00000 -11.47660 1.00000
+ 207 -11.46474 1.00000 -11.46474 1.00000
+ 208 -11.44760 1.00000 -11.44760 1.00000
+ 209 -11.43466 1.00000 -11.43466 1.00000
+ 210 -11.43403 1.00000 -11.43403 1.00000
+ 211 -11.43251 1.00000 -11.43251 1.00000
+ 212 -11.40502 1.00000 -11.40502 1.00000
+ 213 -11.36378 1.00000 -11.36378 1.00000
+ 214 -11.34415 1.00000 -11.34415 1.00000
+ 215 -11.33608 1.00000 -11.33608 1.00000
+ 216 -11.33074 1.00000 -11.33074 1.00000
+ 217 -11.32698 1.00000 -11.32698 1.00000
+ 218 -11.32292 1.00000 -11.32292 1.00000
+ 219 -11.30695 1.00000 -11.30695 1.00000
+ 220 -11.29486 1.00000 -11.29486 1.00000
+ 221 -11.28536 1.00000 -11.28536 1.00000
+ 222 -11.28374 1.00000 -11.28374 1.00000
+ 223 -11.27507 1.00000 -11.27507 1.00000
+ 224 -11.26895 1.00000 -11.26895 1.00000
+ 225 -11.25403 1.00000 -11.25403 1.00000
+ 226 -11.24071 1.00000 -11.24071 1.00000
+ 227 -11.23875 1.00000 -11.23875 1.00000
+ 228 -11.23180 1.00000 -11.23180 1.00000
+ 229 -11.22375 1.00000 -11.22375 1.00000
+ 230 -11.14809 1.00000 -11.14809 1.00000
+ 231 -11.04865 1.00000 -11.04865 1.00000
+ 232 -11.02860 1.00000 -11.02860 1.00000
+ 233 -11.00592 1.00000 -11.00592 1.00000
+ 234 -10.99252 1.00000 -10.99252 1.00000
+ 235 -10.98439 1.00000 -10.98439 1.00000
+ 236 0.16843 1.00000 0.16843 1.00000
+ 237 0.16929 1.00000 0.16929 1.00000
+ 238 0.17030 1.00000 0.17030 1.00000
+ 239 0.26260 1.00000 0.26260 1.00000
+ 240 0.71536 1.00000 0.71536 1.00000
+ 241 0.71989 1.00000 0.71989 1.00000
+ 242 0.72038 1.00000 0.72038 1.00000
+ 243 0.98903 1.00000 0.98903 1.00000
+ 244 0.98948 1.00000 0.98948 1.00000
+ 245 1.00045 1.00000 1.00045 1.00000
+ 246 1.00122 1.00000 1.00122 1.00000
+ 247 1.03637 1.00000 1.03637 1.00000
+ 248 1.07970 1.00000 1.07970 1.00000
+ 249 1.17784 1.00000 1.17784 1.00000
+ 250 1.19460 1.00000 1.19460 1.00000
+ 251 1.20045 1.00000 1.20045 1.00000
+ 252 1.22355 1.00000 1.22355 1.00000
+ 253 1.24450 1.00000 1.24450 1.00000
+ 254 1.24682 1.00000 1.24682 1.00000
+ 255 1.25570 1.00000 1.25570 1.00000
+ 256 1.28046 1.00000 1.28046 1.00000
+ 257 1.28466 1.00000 1.28466 1.00000
+ 258 1.29711 1.00000 1.29711 1.00000
+ 259 1.31616 1.00000 1.31616 1.00000
+ 260 1.35367 1.00000 1.35367 1.00000
+ 261 1.37158 1.00000 1.37158 1.00000
+ 262 1.37445 1.00000 1.37445 1.00000
+ 263 1.38186 1.00000 1.38186 1.00000
+ 264 1.40490 1.00000 1.40490 1.00000
+ 265 1.48219 1.00000 1.48219 1.00000
+ 266 1.50332 1.00000 1.50332 1.00000
+ 267 1.52632 1.00000 1.52632 1.00000
+ 268 1.53476 1.00000 1.53476 1.00000
+ 269 1.57236 1.00000 1.57236 1.00000
+ 270 1.69339 1.00000 1.69339 1.00000
+ 271 1.72523 1.00000 1.72523 1.00000
+ 272 1.76201 1.00000 1.76201 1.00000
+ 273 1.77209 1.00000 1.77209 1.00000
+ 274 1.79532 1.00000 1.79532 1.00000
+ 275 1.87297 1.00000 1.87297 1.00000
+ 276 1.91771 1.00000 1.91771 1.00000
+ 277 2.03454 1.00000 2.03454 1.00000
+ 278 2.04202 1.00000 2.04202 1.00000
+ 279 2.06682 1.00000 2.06682 1.00000
+ 280 2.08381 1.00000 2.08381 1.00000
+ 281 2.11642 1.00000 2.11642 1.00000
+ 282 2.14376 1.00000 2.14376 1.00000
+ 283 2.18157 1.00000 2.18157 1.00000
+ 284 2.20075 1.00000 2.20075 1.00000
+ 285 2.20128 1.00000 2.20128 1.00000
+ 286 2.23562 1.00000 2.23562 1.00000
+ 287 2.24848 1.00000 2.24848 1.00000
+ 288 2.34849 1.00000 2.34849 1.00000
+ 289 2.37494 1.00000 2.37494 1.00000
+ 290 2.40856 1.00000 2.40856 1.00000
+ 291 2.47914 1.00000 2.47914 1.00000
+ 292 2.54254 1.00000 2.54254 1.00000
+ 293 2.55149 1.00000 2.55149 1.00000
+ 294 2.59717 1.00000 2.59717 1.00000
+ 295 2.60874 1.00000 2.60874 1.00000
+ 296 2.73598 1.00000 2.73598 1.00000
+ 297 2.86910 1.00000 2.86910 1.00000
+ 298 2.95216 1.00000 2.95216 1.00000
+ 299 2.95447 1.00000 2.95447 1.00000
+ 300 2.96903 1.00000 2.96903 1.00000
+ 301 2.97942 1.00000 2.97942 1.00000
+ 302 2.98023 1.00000 2.98023 1.00000
+ 303 2.98780 1.00000 2.98780 1.00000
+ 304 3.01052 1.00000 3.01052 1.00000
+ 305 3.11829 1.00000 3.11829 1.00000
+ 306 3.12999 1.00000 3.12999 1.00000
+ 307 3.47224 1.00000 3.47224 1.00000
+ 308 3.47568 1.00000 3.47568 1.00000
+ 309 3.49889 1.00000 3.49889 1.00000
+ 310 3.50383 1.00000 3.50383 1.00000
+ 311 3.51718 1.00000 3.51718 1.00000
+ 312 3.52098 1.00000 3.52098 1.00000
+ 313 3.53794 1.00000 3.53794 1.00000
+ 314 3.54941 1.00000 3.54941 1.00000
+ 315 3.55431 1.00000 3.55431 1.00000
+ 316 3.56032 1.00000 3.56032 1.00000
+ 317 3.57885 1.00000 3.57885 1.00000
+ 318 3.64294 1.00000 3.64294 1.00000
+ 319 3.64605 1.00000 3.64605 1.00000
+ 320 3.64607 1.00000 3.64607 1.00000
+ 321 3.65581 1.00000 3.65581 1.00000
+ 322 3.67892 1.00000 3.67892 1.00000
+ 323 3.68323 1.00000 3.68323 1.00000
+ 324 3.69866 1.00000 3.69866 1.00000
+ 325 3.72552 1.00000 3.72552 1.00000
+ 326 3.75708 0.99999 3.75708 0.99999
+ 327 3.75840 0.99999 3.75840 0.99999
+ 328 3.76442 0.99999 3.76442 0.99999
+ 329 3.80858 0.99999 3.80858 0.99999
+ 330 3.81295 0.99999 3.81295 0.99999
+ 331 3.83088 0.99999 3.83088 0.99999
+ 332 3.83250 0.99999 3.83250 0.99999
+ 333 3.83324 0.99999 3.83324 0.99999
+ 334 3.83826 0.99998 3.83826 0.99998
+ 335 3.85634 0.99998 3.85634 0.99998
+ 336 3.86537 0.99998 3.86537 0.99998
+ 337 3.89185 0.99997 3.89185 0.99997
+ 338 3.89485 0.99997 3.89485 0.99997
+ 339 3.90542 0.99997 3.90542 0.99997
+ 340 3.93005 0.99996 3.93005 0.99996
+ 341 3.95252 0.99995 3.95252 0.99995
+ 342 3.95720 0.99995 3.95720 0.99995
+ 343 3.97413 0.99994 3.97413 0.99994
+ 344 3.97435 0.99994 3.97435 0.99994
+ 345 4.00973 0.99991 4.00973 0.99991
+ 346 4.01215 0.99991 4.01215 0.99991
+ 347 4.02177 0.99990 4.02177 0.99990
+ 348 4.03279 0.99989 4.03279 0.99989
+ 349 4.08170 0.99982 4.08170 0.99982
+ 350 4.08255 0.99982 4.08255 0.99982
+ 351 4.08941 0.99981 4.08941 0.99981
+ 352 4.12782 0.99972 4.12782 0.99972
+ 353 4.13418 0.99970 4.13418 0.99970
+ 354 4.13513 0.99970 4.13513 0.99970
+ 355 4.14130 0.99968 4.14130 0.99968
+ 356 4.16080 0.99961 4.16080 0.99961
+ 357 4.17107 0.99957 4.17107 0.99957
+ 358 4.18051 0.99953 4.18051 0.99953
+ 359 4.19514 0.99945 4.19514 0.99945
+ 360 4.20766 0.99938 4.20766 0.99938
+ 361 4.21125 0.99936 4.21125 0.99936
+ 362 4.21479 0.99933 4.21479 0.99933
+ 363 4.21737 0.99932 4.21737 0.99932
+ 364 4.29397 0.99853 4.29397 0.99853
+ 365 4.31188 0.99825 4.31188 0.99825
+ 366 4.35771 0.99723 4.35771 0.99723
+ 367 4.41113 0.99528 4.41113 0.99528
+ 368 4.41749 0.99497 4.41749 0.99497
+ 369 4.44739 0.99323 4.44739 0.99323
+ 370 4.49794 0.98883 4.49794 0.98883
+ 371 4.53053 0.98459 4.53053 0.98459
+ 372 4.53410 0.98404 4.53410 0.98404
+ 373 4.55061 0.98123 4.55061 0.98123
+ 374 4.57011 0.97728 4.57011 0.97728
+ 375 4.73606 0.89108 4.73606 0.89108
+ 376 4.79009 0.82659 4.79009 0.82659
+ 377 4.88993 0.63720 4.88993 0.63720
+ 378 4.89090 0.63493 4.89090 0.63493
+ 379 4.89567 0.62383 4.89567 0.62383
+ 380 9.71146 0.00000 9.71146 0.00000
+ 381 12.11154 0.00000 12.11154 0.00000
+ 382 12.13154 0.00000 12.13154 0.00000
+ 383 12.70890 0.00000 12.70890 0.00000
+ 384 12.71670 0.00000 12.71670 0.00000
+ 385 12.82900 0.00000 12.82900 0.00000
+ 386 12.85132 0.00000 12.85132 0.00000
+ 387 12.85332 0.00000 12.85332 0.00000
+ 388 12.85445 0.00000 12.85445 0.00000
+ 389 12.92874 0.00000 12.92874 0.00000
+ 390 12.95631 0.00000 12.95631 0.00000
+ 391 12.98227 0.00000 12.98227 0.00000
+ 392 13.04163 0.00000 13.04163 0.00000
+ 393 13.30585 0.00000 13.30585 0.00000
+ 394 13.34104 0.00000 13.34104 0.00000
+ 395 13.37924 0.00000 13.37924 0.00000
+ 396 13.46465 0.00000 13.46465 0.00000
+ 397 14.12028 0.00000 14.12028 0.00000
+ 398 14.14285 0.00000 14.14285 0.00000
+ 399 14.14709 0.00000 14.14709 0.00000
+ 400 14.15821 0.00000 14.15821 0.00000
+ 401 14.19676 0.00000 14.19676 0.00000
+ 402 14.20062 0.00000 14.20062 0.00000
+ 403 14.27756 0.00000 14.27756 0.00000
+ 404 14.75311 0.00000 14.75311 0.00000
+ 405 14.75538 0.00000 14.75538 0.00000
+ 406 14.76875 0.00000 14.76875 0.00000
+ 407 14.79248 0.00000 14.79248 0.00000
+ 408 14.79519 0.00000 14.79519 0.00000
+ 409 14.82204 0.00000 14.82204 0.00000
+ 410 15.01247 0.00000 15.01247 0.00000
+ 411 15.02329 0.00000 15.02329 0.00000
+ 412 15.08479 0.00000 15.08479 0.00000
+ 413 15.10213 0.00000 15.10213 0.00000
+ 414 15.11251 0.00000 15.11251 0.00000
+ 415 15.15040 0.00000 15.15040 0.00000
+ 416 15.18178 0.00000 15.18178 0.00000
+ 417 15.38508 0.00000 15.38508 0.00000
+ 418 15.42776 0.00000 15.42776 0.00000
+ 419 15.48189 0.00000 15.48189 0.00000
+ 420 15.50624 0.00000 15.50624 0.00000
+ 421 15.51285 0.00000 15.51285 0.00000
+ 422 15.54030 0.00000 15.54030 0.00000
+ 423 15.56207 0.00000 15.56207 0.00000
+ 424 15.58926 0.00000 15.58926 0.00000
+ 425 15.60070 0.00000 15.60070 0.00000
+ 426 15.66410 0.00000 15.66410 0.00000
+ 427 15.68238 0.00000 15.68238 0.00000
+ 428 15.70352 0.00000 15.70352 0.00000
+ 429 15.70496 0.00000 15.70496 0.00000
+ 430 15.74885 0.00000 15.74885 0.00000
+ 431 16.12095 0.00000 16.12095 0.00000
+ 432 16.15526 0.00000 16.15526 0.00000
+ 433 16.19917 0.00000 16.19917 0.00000
+ 434 16.20784 0.00000 16.20784 0.00000
+ 435 16.25996 0.00000 16.25996 0.00000
+ 436 16.26057 0.00000 16.26057 0.00000
+ 437 16.30757 0.00000 16.30757 0.00000
+ 438 16.32140 0.00000 16.32140 0.00000
+ 439 16.55811 0.00000 16.55811 0.00000
+ 440 16.56480 0.00000 16.56480 0.00000
+ 441 16.60048 0.00000 16.60048 0.00000
+ 442 16.61980 0.00000 16.61980 0.00000
+ 443 16.62475 0.00000 16.62475 0.00000
+ 444 16.62765 0.00000 16.62765 0.00000
+ 445 16.67345 0.00000 16.67345 0.00000
+ 446 16.69317 0.00000 16.69317 0.00000
+ 447 16.69766 0.00000 16.69766 0.00000
+ 448 16.71541 0.00000 16.71541 0.00000
+ 449 16.75012 0.00000 16.75012 0.00000
+ 450 16.75403 0.00000 16.75403 0.00000
+ 451 16.81743 0.00000 16.81743 0.00000
+ 452 16.83316 0.00000 16.83316 0.00000
+ 453 17.03313 0.00000 17.03313 0.00000
+ 454 17.04055 0.00000 17.04055 0.00000
+ 455 17.07972 0.00000 17.07972 0.00000
+ 456 17.09264 0.00000 17.09264 0.00000
+ 457 17.12562 0.00000 17.12562 0.00000
+ 458 17.27516 0.00000 17.27516 0.00000
+
+Fermi level: 4.94625
+
+Gap: 4.816 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01807 0.03623 -0.02023
+ 1 Mg 0.05007 0.00846 -0.02764
+ 2 Mg 0.03497 -0.02726 -0.00905
+ 3 Mg 0.04778 0.00808 -0.02638
+ 4 Mg 0.02118 0.01905 -0.00371
+ 5 Mg -0.00850 0.01259 0.03427
+ 6 Mg -0.04201 0.00943 -0.00790
+ 7 Mg -0.00369 -0.00062 0.00204
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.02359 -0.00663 0.00586
+ 10 Mg -0.02943 -0.01900 -0.01333
+ 11 Mg -0.02941 0.02239 0.00759
+ 12 Mg -0.02935 -0.00496 0.01620
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.00091 0.01108 0.00174
+ 15 Mg -0.03484 0.01449 -0.00733
+ 16 Mg -0.01833 -0.00045 0.01728
+ 17 Mg 0.01207 0.01857 -0.03775
+ 18 Mg -0.00000 -0.00000 0.00000
+ 19 Mg -0.01207 -0.01857 0.03775
+ 20 Mg -0.00668 -0.02059 -0.01840
+ 21 Mg -0.00768 -0.02168 0.03080
+ 22 Mg 0.01849 -0.01234 -0.01820
+ 23 Mg 0.01531 0.02995 -0.01710
+ 24 Mg 0.00000 -0.00000 0.00000
+ 25 Mg -0.01531 -0.02995 0.01710
+ 26 Mg -0.01849 0.01234 0.01820
+ 27 Mg 0.00768 0.02168 -0.03080
+ 28 Mg 0.00668 0.02059 0.01840
+ 29 Mg 0.00369 0.00062 -0.00204
+ 30 Mg 0.04201 -0.00943 0.00790
+ 31 Mg 0.01833 0.00045 -0.01728
+ 32 Mg 0.03484 -0.01449 0.00733
+ 33 Mg 0.00091 -0.01108 -0.00174
+ 34 Mg 0.02935 0.00496 -0.01620
+ 35 Mg 0.02941 -0.02239 -0.00759
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02943 0.01900 0.01333
+ 38 Mg 0.02359 0.00663 -0.00586
+ 39 Mg -0.05007 -0.00846 0.02764
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00850 -0.01259 -0.03427
+ 42 Mg -0.02118 -0.01905 0.00371
+ 43 Mg -0.04778 -0.00808 0.02638
+ 44 Mg -0.00000 0.00000 0.00000
+ 45 Mg -0.03497 0.02726 0.00905
+ 46 Mg -0.01807 -0.03623 0.02023
+ 47 O -0.05225 0.01510 -0.04324
+ 48 O 0.03190 0.01054 -0.04314
+ 49 O 0.00196 0.00326 -0.00639
+ 50 O -0.01453 -0.01361 0.00388
+ 51 O -0.03190 -0.01054 0.04314
+ 52 O -0.02322 -0.01948 0.06069
+ 53 O 0.05225 -0.01510 0.04324
+ 54 O 0.00612 0.00312 0.00559
+ 55 O -0.06680 0.00426 -0.01100
+ 56 O 0.01453 0.01361 -0.00388
+ 57 O 0.02545 0.03587 -0.03395
+ 58 O -0.00196 -0.00326 0.00639
+ 59 O 0.00174 -0.00406 0.01662
+ 60 O 0.04993 -0.02313 -0.00766
+ 61 O 0.00198 0.00059 0.00376
+ 62 O 0.01229 0.00022 -0.01457
+ 63 O -0.00078 -0.00222 -0.00854
+ 64 O 0.01351 -0.02165 0.06463
+ 65 O -0.00125 0.00201 -0.00165
+ 66 O 0.01826 0.00494 -0.00230
+ 67 O 0.01575 -0.02114 0.02205
+ 68 O 0.05050 -0.04219 0.00294
+ 69 O -0.01393 0.00200 -0.00989
+ 70 O 0.00710 -0.00173 0.00139
+ 71 O -0.00110 0.00688 0.00012
+ 72 O 0.01212 0.05277 -0.03751
+ 73 O 0.05435 0.00404 -0.00447
+ 74 O -0.01826 -0.00494 0.00230
+ 75 O 0.00125 -0.00201 0.00165
+ 76 O 0.00078 0.00222 0.00854
+ 77 O -0.01229 -0.00022 0.01457
+ 78 O -0.00198 -0.00059 -0.00376
+ 79 O -0.01393 0.00880 0.01183
+ 80 O -0.01212 -0.05277 0.03751
+ 81 O 0.00110 -0.00688 -0.00012
+ 82 O 0.01393 -0.00200 0.00989
+ 83 O -0.05050 0.04219 -0.00294
+ 84 O -0.01575 0.02114 -0.02205
+ 85 O 0.06680 -0.00426 0.01100
+ 86 O -0.00612 -0.00312 -0.00559
+ 87 O -0.05435 -0.00404 0.00447
+ 88 O 0.02322 0.01948 -0.06069
+ 89 O -0.04993 0.02313 0.00766
+ 90 O -0.00174 0.00406 -0.01662
+ 91 O 0.01393 -0.00880 -0.01183
+ 92 O -0.02545 -0.03587 0.03395
+ 93 O -0.01351 0.02165 -0.06463
+ 94 O -0.00710 0.00173 -0.00139
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301884 0.082014 7.814228 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.625198 -2.180220 7.120570 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.176557 5.261761 7.815794 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436446 2.892097 7.095811 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.867727 0.141875 7.794826 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716488 0.571326 6.389183 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.627396 -2.179223 7.121276 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000027 -1.736486 5.671338 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030119 5.190470 7.792952 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.579746 5.648401 6.379989 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712291 2.905845 7.092707 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856457 3.328194 5.671522 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.409662 0.607936 6.362479 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.849649 1.011595 4.952715 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.727826 1.458307 3.574952 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.135813 -1.755223 5.736498 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000767 -0.849498 2.770486 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.588761 5.688837 6.431183 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004460 6.078700 4.973198 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.560507 6.517917 3.537103 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280408 3.339936 5.674972 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856021 4.184815 2.832013 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.984894 1.006834 4.969881 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.419927 1.446051 3.533787 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.835625 1.835914 2.075802 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136607 -0.868236 2.835646 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.509184 -0.425498 1.385709 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.152213 6.066444 4.932033 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.574738 6.513156 3.554270 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.014724 6.916815 2.144505 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280844 4.196557 2.835462 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712096 4.618906 1.414278 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.004133 1.876349 2.126996 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.454506 2.334281 0.714033 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.761778 -0.424501 1.386415 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140875 6.953425 2.117801 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.556660 7.382876 0.712159 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.860832 4.632654 1.411174 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.600944 2.262990 0.691191 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.726271 7.442737 0.692756 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280968 -0.140681 4.598844 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.281753 7.671370 3.888768 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420854 4.912779 4.600359 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.137085 2.606838 3.898245 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.857366 -0.146619 4.618217 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839093 0.288641 3.196254 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856582 7.665432 3.908141 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.849430 8.105405 2.478967 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.270367 8.535124 1.068167 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712699 4.917913 4.608740 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.993601 5.351998 3.186484 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003533 2.611972 3.906626 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.697204 3.047904 2.484219 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.139507 3.475765 1.064883 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.708488 0.289507 3.183435 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.912091 0.766130 1.880459 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.851417 1.156384 0.354872 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.720997 8.101123 2.485182 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.803037 8.438439 1.129095 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.605423 6.296989 8.134211 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.857510 5.350863 3.191673 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716126 5.777472 1.775938 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.988645 6.211350 0.357900 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570972 3.045948 2.489265 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000326 3.467334 1.061060 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560564 1.311188 8.155313 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.290105 0.723462 1.776543 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.818964 1.227762 0.372774 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.227424 -0.913689 7.377890 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.427031 6.368366 8.152112 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.336477 6.758621 6.626526 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.715899 7.235244 5.323549 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425830 5.786483 1.772003 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863823 6.213563 0.351671 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424712 4.057417 7.445925 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564258 1.313400 8.149085 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.140512 1.747279 6.731046 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.566877 2.173888 5.315311 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.845980 -1.010373 7.438817 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.425043 -0.580654 6.028018 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.865718 6.801289 6.730442 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.414706 7.236109 5.310730 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.715120 4.048986 7.442102 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.272818 4.476847 6.022766 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001444 1.738268 6.734982 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.569214 2.172753 5.320501 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703389 -0.576372 6.021803 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853415 4.478802 6.017720 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:28:03 -489.020998 -4.04 -0.0000
+iter: 2 23:28:12 -489.018896 -5.04 -3.49 -0.0000
+iter: 3 23:28:20 -489.018312c -5.21 -3.72 -0.0000
+iter: 4 23:28:30 -489.018208c -5.74 -3.96 +0.0000
+iter: 5 23:28:38 -489.018200c -5.83 -4.17c -0.0000
+iter: 6 23:28:47 -489.018187c -6.49 -4.42c -0.0000
+iter: 7 23:28:57 -489.018187c -6.99 -4.58c -0.0000
+iter: 8 23:29:05 -489.018203c -7.57c -4.64c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +187.115846
+Potential: -26.695368
+External: +0.000000
+XC: -641.797435
+Entropy (-ST): -0.682606
+Local: -7.299944
+SIC: +0.000000
+--------------------------
+Free energy: -489.359506
+Extrapolated: -489.018203
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.49717 1.00000 -67.49717 1.00000
+ 1 -67.49321 1.00000 -67.49321 1.00000
+ 2 -67.49297 1.00000 -67.49297 1.00000
+ 3 -67.49197 1.00000 -67.49197 1.00000
+ 4 -67.49173 1.00000 -67.49173 1.00000
+ 5 -67.48845 1.00000 -67.48845 1.00000
+ 6 -67.48699 1.00000 -67.48699 1.00000
+ 7 -67.48636 1.00000 -67.48636 1.00000
+ 8 -67.48584 1.00000 -67.48584 1.00000
+ 9 -67.48571 1.00000 -67.48571 1.00000
+ 10 -67.48465 1.00000 -67.48465 1.00000
+ 11 -67.48367 1.00000 -67.48367 1.00000
+ 12 -67.48232 1.00000 -67.48232 1.00000
+ 13 -67.48195 1.00000 -67.48195 1.00000
+ 14 -67.48097 1.00000 -67.48097 1.00000
+ 15 -67.48031 1.00000 -67.48031 1.00000
+ 16 -67.48006 1.00000 -67.48006 1.00000
+ 17 -67.47980 1.00000 -67.47980 1.00000
+ 18 -67.47901 1.00000 -67.47901 1.00000
+ 19 -67.47863 1.00000 -67.47863 1.00000
+ 20 -67.47800 1.00000 -67.47800 1.00000
+ 21 -67.47798 1.00000 -67.47798 1.00000
+ 22 -67.47649 1.00000 -67.47649 1.00000
+ 23 -67.47634 1.00000 -67.47634 1.00000
+ 24 -67.42173 1.00000 -67.42173 1.00000
+ 25 -67.40349 1.00000 -67.40349 1.00000
+ 26 -67.40349 1.00000 -67.40349 1.00000
+ 27 -67.38212 1.00000 -67.38212 1.00000
+ 28 -67.38210 1.00000 -67.38210 1.00000
+ 29 -67.37944 1.00000 -67.37944 1.00000
+ 30 -67.37941 1.00000 -67.37941 1.00000
+ 31 -67.36766 1.00000 -67.36766 1.00000
+ 32 -67.36763 1.00000 -67.36763 1.00000
+ 33 -67.36598 1.00000 -67.36598 1.00000
+ 34 -67.36557 1.00000 -67.36557 1.00000
+ 35 -67.36499 1.00000 -67.36499 1.00000
+ 36 -67.36472 1.00000 -67.36472 1.00000
+ 37 -67.36296 1.00000 -67.36296 1.00000
+ 38 -67.36294 1.00000 -67.36294 1.00000
+ 39 -67.35646 1.00000 -67.35646 1.00000
+ 40 -67.35635 1.00000 -67.35635 1.00000
+ 41 -67.27459 1.00000 -67.27459 1.00000
+ 42 -67.27458 1.00000 -67.27458 1.00000
+ 43 -67.27457 1.00000 -67.27457 1.00000
+ 44 -67.27455 1.00000 -67.27455 1.00000
+ 45 -67.25906 1.00000 -67.25906 1.00000
+ 46 -67.25906 1.00000 -67.25906 1.00000
+ 47 -34.31096 1.00000 -34.31096 1.00000
+ 48 -34.30117 1.00000 -34.30117 1.00000
+ 49 -34.29582 1.00000 -34.29582 1.00000
+ 50 -34.29551 1.00000 -34.29551 1.00000
+ 51 -34.29362 1.00000 -34.29362 1.00000
+ 52 -34.29361 1.00000 -34.29361 1.00000
+ 53 -34.29144 1.00000 -34.29144 1.00000
+ 54 -34.28928 1.00000 -34.28928 1.00000
+ 55 -34.28890 1.00000 -34.28890 1.00000
+ 56 -34.28623 1.00000 -34.28623 1.00000
+ 57 -34.28555 1.00000 -34.28555 1.00000
+ 58 -34.28271 1.00000 -34.28271 1.00000
+ 59 -34.28234 1.00000 -34.28234 1.00000
+ 60 -34.28218 1.00000 -34.28218 1.00000
+ 61 -34.28187 1.00000 -34.28187 1.00000
+ 62 -34.27948 1.00000 -34.27948 1.00000
+ 63 -34.27897 1.00000 -34.27897 1.00000
+ 64 -34.27875 1.00000 -34.27875 1.00000
+ 65 -34.27831 1.00000 -34.27831 1.00000
+ 66 -34.27704 1.00000 -34.27704 1.00000
+ 67 -34.27701 1.00000 -34.27701 1.00000
+ 68 -34.27574 1.00000 -34.27574 1.00000
+ 69 -34.27446 1.00000 -34.27446 1.00000
+ 70 -34.27411 1.00000 -34.27411 1.00000
+ 71 -34.27119 1.00000 -34.27119 1.00000
+ 72 -34.27074 1.00000 -34.27074 1.00000
+ 73 -34.27048 1.00000 -34.27048 1.00000
+ 74 -34.26896 1.00000 -34.26896 1.00000
+ 75 -34.26883 1.00000 -34.26883 1.00000
+ 76 -34.26794 1.00000 -34.26794 1.00000
+ 77 -34.26784 1.00000 -34.26784 1.00000
+ 78 -34.26613 1.00000 -34.26613 1.00000
+ 79 -34.26546 1.00000 -34.26546 1.00000
+ 80 -34.26544 1.00000 -34.26544 1.00000
+ 81 -34.26542 1.00000 -34.26542 1.00000
+ 82 -34.26274 1.00000 -34.26274 1.00000
+ 83 -34.26136 1.00000 -34.26136 1.00000
+ 84 -34.26111 1.00000 -34.26111 1.00000
+ 85 -34.26021 1.00000 -34.26021 1.00000
+ 86 -34.25999 1.00000 -34.25999 1.00000
+ 87 -34.25827 1.00000 -34.25827 1.00000
+ 88 -34.25773 1.00000 -34.25773 1.00000
+ 89 -34.25678 1.00000 -34.25678 1.00000
+ 90 -34.25660 1.00000 -34.25660 1.00000
+ 91 -34.25597 1.00000 -34.25597 1.00000
+ 92 -34.25506 1.00000 -34.25506 1.00000
+ 93 -34.25489 1.00000 -34.25489 1.00000
+ 94 -34.25448 1.00000 -34.25448 1.00000
+ 95 -34.25393 1.00000 -34.25393 1.00000
+ 96 -34.25297 1.00000 -34.25297 1.00000
+ 97 -34.25276 1.00000 -34.25276 1.00000
+ 98 -34.25226 1.00000 -34.25226 1.00000
+ 99 -34.25012 1.00000 -34.25012 1.00000
+ 100 -34.24886 1.00000 -34.24886 1.00000
+ 101 -34.24849 1.00000 -34.24849 1.00000
+ 102 -34.24778 1.00000 -34.24778 1.00000
+ 103 -34.24741 1.00000 -34.24741 1.00000
+ 104 -34.24698 1.00000 -34.24698 1.00000
+ 105 -34.24648 1.00000 -34.24648 1.00000
+ 106 -34.24386 1.00000 -34.24386 1.00000
+ 107 -34.24381 1.00000 -34.24381 1.00000
+ 108 -34.24378 1.00000 -34.24378 1.00000
+ 109 -34.24222 1.00000 -34.24222 1.00000
+ 110 -34.24113 1.00000 -34.24113 1.00000
+ 111 -34.24029 1.00000 -34.24029 1.00000
+ 112 -34.23907 1.00000 -34.23907 1.00000
+ 113 -34.23783 1.00000 -34.23783 1.00000
+ 114 -34.23740 1.00000 -34.23740 1.00000
+ 115 -34.23720 1.00000 -34.23720 1.00000
+ 116 -34.23683 1.00000 -34.23683 1.00000
+ 117 -34.23398 1.00000 -34.23398 1.00000
+ 118 -34.23387 1.00000 -34.23387 1.00000
+ 119 -34.19657 1.00000 -34.19657 1.00000
+ 120 -34.19564 1.00000 -34.19564 1.00000
+ 121 -34.19262 1.00000 -34.19262 1.00000
+ 122 -34.18432 1.00000 -34.18432 1.00000
+ 123 -34.18035 1.00000 -34.18035 1.00000
+ 124 -34.17973 1.00000 -34.17973 1.00000
+ 125 -34.17922 1.00000 -34.17922 1.00000
+ 126 -34.17839 1.00000 -34.17839 1.00000
+ 127 -34.17743 1.00000 -34.17743 1.00000
+ 128 -34.17548 1.00000 -34.17548 1.00000
+ 129 -34.17389 1.00000 -34.17389 1.00000
+ 130 -34.17334 1.00000 -34.17334 1.00000
+ 131 -34.16881 1.00000 -34.16881 1.00000
+ 132 -34.16555 1.00000 -34.16555 1.00000
+ 133 -34.16535 1.00000 -34.16535 1.00000
+ 134 -34.16257 1.00000 -34.16257 1.00000
+ 135 -34.16255 1.00000 -34.16255 1.00000
+ 136 -34.16199 1.00000 -34.16199 1.00000
+ 137 -34.16179 1.00000 -34.16179 1.00000
+ 138 -34.15924 1.00000 -34.15924 1.00000
+ 139 -34.15889 1.00000 -34.15889 1.00000
+ 140 -34.15845 1.00000 -34.15845 1.00000
+ 141 -34.15621 1.00000 -34.15621 1.00000
+ 142 -34.15593 1.00000 -34.15593 1.00000
+ 143 -34.15477 1.00000 -34.15477 1.00000
+ 144 -34.15376 1.00000 -34.15376 1.00000
+ 145 -34.15192 1.00000 -34.15192 1.00000
+ 146 -34.15080 1.00000 -34.15080 1.00000
+ 147 -34.15012 1.00000 -34.15012 1.00000
+ 148 -34.14657 1.00000 -34.14657 1.00000
+ 149 -34.14578 1.00000 -34.14578 1.00000
+ 150 -34.13765 1.00000 -34.13765 1.00000
+ 151 -34.13675 1.00000 -34.13675 1.00000
+ 152 -34.13634 1.00000 -34.13634 1.00000
+ 153 -34.13436 1.00000 -34.13436 1.00000
+ 154 -34.13411 1.00000 -34.13411 1.00000
+ 155 -34.13271 1.00000 -34.13271 1.00000
+ 156 -34.13211 1.00000 -34.13211 1.00000
+ 157 -34.12908 1.00000 -34.12908 1.00000
+ 158 -34.12822 1.00000 -34.12822 1.00000
+ 159 -34.12795 1.00000 -34.12795 1.00000
+ 160 -34.12777 1.00000 -34.12777 1.00000
+ 161 -34.12739 1.00000 -34.12739 1.00000
+ 162 -34.12462 1.00000 -34.12462 1.00000
+ 163 -34.12234 1.00000 -34.12234 1.00000
+ 164 -34.12000 1.00000 -34.12000 1.00000
+ 165 -34.11941 1.00000 -34.11941 1.00000
+ 166 -34.11753 1.00000 -34.11753 1.00000
+ 167 -34.11738 1.00000 -34.11738 1.00000
+ 168 -34.11689 1.00000 -34.11689 1.00000
+ 169 -34.11406 1.00000 -34.11406 1.00000
+ 170 -34.05848 1.00000 -34.05848 1.00000
+ 171 -34.05719 1.00000 -34.05719 1.00000
+ 172 -34.05692 1.00000 -34.05692 1.00000
+ 173 -34.05624 1.00000 -34.05624 1.00000
+ 174 -34.05616 1.00000 -34.05616 1.00000
+ 175 -34.05566 1.00000 -34.05566 1.00000
+ 176 -34.05552 1.00000 -34.05552 1.00000
+ 177 -34.05520 1.00000 -34.05520 1.00000
+ 178 -34.04231 1.00000 -34.04231 1.00000
+ 179 -34.04193 1.00000 -34.04193 1.00000
+ 180 -34.04149 1.00000 -34.04149 1.00000
+ 181 -34.04057 1.00000 -34.04057 1.00000
+ 182 -34.03917 1.00000 -34.03917 1.00000
+ 183 -34.03704 1.00000 -34.03704 1.00000
+ 184 -34.03644 1.00000 -34.03644 1.00000
+ 185 -34.03586 1.00000 -34.03586 1.00000
+ 186 -34.02168 1.00000 -34.02168 1.00000
+ 187 -34.02158 1.00000 -34.02158 1.00000
+ 188 -12.72659 1.00000 -12.72659 1.00000
+ 189 -12.14385 1.00000 -12.14385 1.00000
+ 190 -12.13777 1.00000 -12.13777 1.00000
+ 191 -12.07130 1.00000 -12.07130 1.00000
+ 192 -12.04939 1.00000 -12.04939 1.00000
+ 193 -12.02173 1.00000 -12.02173 1.00000
+ 194 -12.01469 1.00000 -12.01469 1.00000
+ 195 -11.98490 1.00000 -11.98490 1.00000
+ 196 -11.94513 1.00000 -11.94513 1.00000
+ 197 -11.88206 1.00000 -11.88206 1.00000
+ 198 -11.86505 1.00000 -11.86505 1.00000
+ 199 -11.85162 1.00000 -11.85162 1.00000
+ 200 -11.76998 1.00000 -11.76998 1.00000
+ 201 -11.66378 1.00000 -11.66378 1.00000
+ 202 -11.65487 1.00000 -11.65487 1.00000
+ 203 -11.64642 1.00000 -11.64642 1.00000
+ 204 -11.59458 1.00000 -11.59458 1.00000
+ 205 -11.49580 1.00000 -11.49580 1.00000
+ 206 -11.47810 1.00000 -11.47810 1.00000
+ 207 -11.46673 1.00000 -11.46673 1.00000
+ 208 -11.45015 1.00000 -11.45015 1.00000
+ 209 -11.43630 1.00000 -11.43630 1.00000
+ 210 -11.43499 1.00000 -11.43499 1.00000
+ 211 -11.43450 1.00000 -11.43450 1.00000
+ 212 -11.40684 1.00000 -11.40684 1.00000
+ 213 -11.36405 1.00000 -11.36405 1.00000
+ 214 -11.34712 1.00000 -11.34712 1.00000
+ 215 -11.33811 1.00000 -11.33811 1.00000
+ 216 -11.33324 1.00000 -11.33324 1.00000
+ 217 -11.32687 1.00000 -11.32687 1.00000
+ 218 -11.32461 1.00000 -11.32461 1.00000
+ 219 -11.30906 1.00000 -11.30906 1.00000
+ 220 -11.29453 1.00000 -11.29453 1.00000
+ 221 -11.28794 1.00000 -11.28794 1.00000
+ 222 -11.28430 1.00000 -11.28430 1.00000
+ 223 -11.27634 1.00000 -11.27634 1.00000
+ 224 -11.27204 1.00000 -11.27204 1.00000
+ 225 -11.25599 1.00000 -11.25599 1.00000
+ 226 -11.24409 1.00000 -11.24409 1.00000
+ 227 -11.24188 1.00000 -11.24188 1.00000
+ 228 -11.23490 1.00000 -11.23490 1.00000
+ 229 -11.22635 1.00000 -11.22635 1.00000
+ 230 -11.14029 1.00000 -11.14029 1.00000
+ 231 -11.04019 1.00000 -11.04019 1.00000
+ 232 -11.02052 1.00000 -11.02052 1.00000
+ 233 -10.99814 1.00000 -10.99814 1.00000
+ 234 -10.98397 1.00000 -10.98397 1.00000
+ 235 -10.97616 1.00000 -10.97616 1.00000
+ 236 0.16774 1.00000 0.16774 1.00000
+ 237 0.16871 1.00000 0.16871 1.00000
+ 238 0.16983 1.00000 0.16983 1.00000
+ 239 0.25988 1.00000 0.25988 1.00000
+ 240 0.71378 1.00000 0.71378 1.00000
+ 241 0.71874 1.00000 0.71874 1.00000
+ 242 0.71923 1.00000 0.71923 1.00000
+ 243 0.98876 1.00000 0.98876 1.00000
+ 244 0.98915 1.00000 0.98915 1.00000
+ 245 0.99948 1.00000 0.99948 1.00000
+ 246 1.00029 1.00000 1.00029 1.00000
+ 247 1.03359 1.00000 1.03359 1.00000
+ 248 1.07819 1.00000 1.07819 1.00000
+ 249 1.17519 1.00000 1.17519 1.00000
+ 250 1.19316 1.00000 1.19316 1.00000
+ 251 1.19888 1.00000 1.19888 1.00000
+ 252 1.22207 1.00000 1.22207 1.00000
+ 253 1.24340 1.00000 1.24340 1.00000
+ 254 1.24384 1.00000 1.24384 1.00000
+ 255 1.25515 1.00000 1.25515 1.00000
+ 256 1.27792 1.00000 1.27792 1.00000
+ 257 1.28657 1.00000 1.28657 1.00000
+ 258 1.29652 1.00000 1.29652 1.00000
+ 259 1.31715 1.00000 1.31715 1.00000
+ 260 1.35309 1.00000 1.35309 1.00000
+ 261 1.37179 1.00000 1.37179 1.00000
+ 262 1.37350 1.00000 1.37350 1.00000
+ 263 1.38093 1.00000 1.38093 1.00000
+ 264 1.40539 1.00000 1.40539 1.00000
+ 265 1.48304 1.00000 1.48304 1.00000
+ 266 1.50159 1.00000 1.50159 1.00000
+ 267 1.52714 1.00000 1.52714 1.00000
+ 268 1.53335 1.00000 1.53335 1.00000
+ 269 1.57339 1.00000 1.57339 1.00000
+ 270 1.69447 1.00000 1.69447 1.00000
+ 271 1.72296 1.00000 1.72296 1.00000
+ 272 1.76052 1.00000 1.76052 1.00000
+ 273 1.76961 1.00000 1.76961 1.00000
+ 274 1.79670 1.00000 1.79670 1.00000
+ 275 1.87518 1.00000 1.87518 1.00000
+ 276 1.91756 1.00000 1.91756 1.00000
+ 277 2.03278 1.00000 2.03278 1.00000
+ 278 2.03945 1.00000 2.03945 1.00000
+ 279 2.06478 1.00000 2.06478 1.00000
+ 280 2.08499 1.00000 2.08499 1.00000
+ 281 2.11605 1.00000 2.11605 1.00000
+ 282 2.14514 1.00000 2.14514 1.00000
+ 283 2.18045 1.00000 2.18045 1.00000
+ 284 2.20049 1.00000 2.20049 1.00000
+ 285 2.20070 1.00000 2.20070 1.00000
+ 286 2.23663 1.00000 2.23663 1.00000
+ 287 2.24929 1.00000 2.24929 1.00000
+ 288 2.34695 1.00000 2.34695 1.00000
+ 289 2.37316 1.00000 2.37316 1.00000
+ 290 2.41037 1.00000 2.41037 1.00000
+ 291 2.47897 1.00000 2.47897 1.00000
+ 292 2.54888 1.00000 2.54888 1.00000
+ 293 2.55158 1.00000 2.55158 1.00000
+ 294 2.59821 1.00000 2.59821 1.00000
+ 295 2.60808 1.00000 2.60808 1.00000
+ 296 2.73664 1.00000 2.73664 1.00000
+ 297 2.87024 1.00000 2.87024 1.00000
+ 298 2.95223 1.00000 2.95223 1.00000
+ 299 2.95253 1.00000 2.95253 1.00000
+ 300 2.96867 1.00000 2.96867 1.00000
+ 301 2.97792 1.00000 2.97792 1.00000
+ 302 2.98094 1.00000 2.98094 1.00000
+ 303 2.98709 1.00000 2.98709 1.00000
+ 304 3.00831 1.00000 3.00831 1.00000
+ 305 3.11861 1.00000 3.11861 1.00000
+ 306 3.12988 1.00000 3.12988 1.00000
+ 307 3.47209 1.00000 3.47209 1.00000
+ 308 3.47449 1.00000 3.47449 1.00000
+ 309 3.49852 1.00000 3.49852 1.00000
+ 310 3.50243 1.00000 3.50243 1.00000
+ 311 3.51478 1.00000 3.51478 1.00000
+ 312 3.51979 1.00000 3.51979 1.00000
+ 313 3.53771 1.00000 3.53771 1.00000
+ 314 3.54541 1.00000 3.54541 1.00000
+ 315 3.55246 1.00000 3.55246 1.00000
+ 316 3.56052 1.00000 3.56052 1.00000
+ 317 3.57811 1.00000 3.57811 1.00000
+ 318 3.64127 1.00000 3.64127 1.00000
+ 319 3.64504 1.00000 3.64504 1.00000
+ 320 3.64553 1.00000 3.64553 1.00000
+ 321 3.65699 1.00000 3.65699 1.00000
+ 322 3.67819 1.00000 3.67819 1.00000
+ 323 3.68199 1.00000 3.68199 1.00000
+ 324 3.69712 1.00000 3.69712 1.00000
+ 325 3.72384 1.00000 3.72384 1.00000
+ 326 3.75646 0.99999 3.75646 0.99999
+ 327 3.75881 0.99999 3.75881 0.99999
+ 328 3.76616 0.99999 3.76616 0.99999
+ 329 3.80706 0.99999 3.80706 0.99999
+ 330 3.81285 0.99999 3.81285 0.99999
+ 331 3.82818 0.99999 3.82818 0.99999
+ 332 3.83117 0.99999 3.83117 0.99999
+ 333 3.83323 0.99999 3.83323 0.99999
+ 334 3.83718 0.99999 3.83718 0.99999
+ 335 3.85765 0.99998 3.85765 0.99998
+ 336 3.86720 0.99998 3.86720 0.99998
+ 337 3.89196 0.99997 3.89196 0.99997
+ 338 3.89498 0.99997 3.89498 0.99997
+ 339 3.90397 0.99997 3.90397 0.99997
+ 340 3.92895 0.99996 3.92895 0.99996
+ 341 3.95228 0.99995 3.95228 0.99995
+ 342 3.95740 0.99995 3.95740 0.99995
+ 343 3.97377 0.99994 3.97377 0.99994
+ 344 3.97404 0.99994 3.97404 0.99994
+ 345 4.01007 0.99992 4.01007 0.99992
+ 346 4.01262 0.99991 4.01262 0.99991
+ 347 4.02095 0.99991 4.02095 0.99991
+ 348 4.03130 0.99990 4.03130 0.99990
+ 349 4.07973 0.99983 4.07973 0.99983
+ 350 4.08330 0.99982 4.08330 0.99982
+ 351 4.08802 0.99982 4.08802 0.99982
+ 352 4.12445 0.99974 4.12445 0.99974
+ 353 4.13289 0.99971 4.13289 0.99971
+ 354 4.13773 0.99970 4.13773 0.99970
+ 355 4.13940 0.99969 4.13940 0.99969
+ 356 4.16357 0.99961 4.16357 0.99961
+ 357 4.17387 0.99957 4.17387 0.99957
+ 358 4.17990 0.99954 4.17990 0.99954
+ 359 4.19776 0.99945 4.19776 0.99945
+ 360 4.20848 0.99939 4.20848 0.99939
+ 361 4.21586 0.99934 4.21586 0.99934
+ 362 4.21678 0.99933 4.21678 0.99933
+ 363 4.22074 0.99931 4.22074 0.99931
+ 364 4.29493 0.99855 4.29493 0.99855
+ 365 4.31163 0.99828 4.31163 0.99828
+ 366 4.36095 0.99719 4.36095 0.99719
+ 367 4.41076 0.99539 4.41076 0.99539
+ 368 4.41704 0.99509 4.41704 0.99509
+ 369 4.44722 0.99337 4.44722 0.99337
+ 370 4.49991 0.98883 4.49991 0.98883
+ 371 4.53078 0.98485 4.53078 0.98485
+ 372 4.53443 0.98429 4.53443 0.98429
+ 373 4.55161 0.98141 4.55161 0.98141
+ 374 4.57093 0.97753 4.57093 0.97753
+ 375 4.74045 0.88872 4.74045 0.88872
+ 376 4.79396 0.82384 4.79396 0.82384
+ 377 4.89111 0.63903 4.89111 0.63903
+ 378 4.89250 0.63581 4.89250 0.63581
+ 379 4.89722 0.62483 4.89722 0.62483
+ 380 9.71136 0.00000 9.71136 0.00000
+ 381 12.11075 0.00000 12.11075 0.00000
+ 382 12.13129 0.00000 12.13129 0.00000
+ 383 12.70848 0.00000 12.70848 0.00000
+ 384 12.71497 0.00000 12.71497 0.00000
+ 385 12.82729 0.00000 12.82729 0.00000
+ 386 12.84930 0.00000 12.84930 0.00000
+ 387 12.85271 0.00000 12.85271 0.00000
+ 388 12.85288 0.00000 12.85288 0.00000
+ 389 12.93179 0.00000 12.93179 0.00000
+ 390 12.95691 0.00000 12.95691 0.00000
+ 391 12.98218 0.00000 12.98218 0.00000
+ 392 13.04396 0.00000 13.04396 0.00000
+ 393 13.30465 0.00000 13.30465 0.00000
+ 394 13.34270 0.00000 13.34270 0.00000
+ 395 13.37858 0.00000 13.37858 0.00000
+ 396 13.46709 0.00000 13.46709 0.00000
+ 397 14.11881 0.00000 14.11881 0.00000
+ 398 14.14545 0.00000 14.14545 0.00000
+ 399 14.14784 0.00000 14.14784 0.00000
+ 400 14.15792 0.00000 14.15792 0.00000
+ 401 14.19423 0.00000 14.19423 0.00000
+ 402 14.20033 0.00000 14.20033 0.00000
+ 403 14.27467 0.00000 14.27467 0.00000
+ 404 14.75576 0.00000 14.75576 0.00000
+ 405 14.75639 0.00000 14.75639 0.00000
+ 406 14.77148 0.00000 14.77148 0.00000
+ 407 14.79032 0.00000 14.79032 0.00000
+ 408 14.79313 0.00000 14.79313 0.00000
+ 409 14.82093 0.00000 14.82093 0.00000
+ 410 15.01235 0.00000 15.01235 0.00000
+ 411 15.02338 0.00000 15.02338 0.00000
+ 412 15.08333 0.00000 15.08333 0.00000
+ 413 15.09968 0.00000 15.09968 0.00000
+ 414 15.11673 0.00000 15.11673 0.00000
+ 415 15.15397 0.00000 15.15397 0.00000
+ 416 15.18364 0.00000 15.18364 0.00000
+ 417 15.38368 0.00000 15.38368 0.00000
+ 418 15.42610 0.00000 15.42610 0.00000
+ 419 15.48345 0.00000 15.48345 0.00000
+ 420 15.50648 0.00000 15.50648 0.00000
+ 421 15.51471 0.00000 15.51471 0.00000
+ 422 15.53756 0.00000 15.53756 0.00000
+ 423 15.56244 0.00000 15.56244 0.00000
+ 424 15.58934 0.00000 15.58934 0.00000
+ 425 15.59857 0.00000 15.59857 0.00000
+ 426 15.66270 0.00000 15.66270 0.00000
+ 427 15.68105 0.00000 15.68105 0.00000
+ 428 15.70243 0.00000 15.70243 0.00000
+ 429 15.71004 0.00000 15.71004 0.00000
+ 430 15.74333 0.00000 15.74333 0.00000
+ 431 16.11797 0.00000 16.11797 0.00000
+ 432 16.15044 0.00000 16.15044 0.00000
+ 433 16.20025 0.00000 16.20025 0.00000
+ 434 16.20872 0.00000 16.20872 0.00000
+ 435 16.26052 0.00000 16.26052 0.00000
+ 436 16.26239 0.00000 16.26239 0.00000
+ 437 16.30801 0.00000 16.30801 0.00000
+ 438 16.32203 0.00000 16.32203 0.00000
+ 439 16.55593 0.00000 16.55593 0.00000
+ 440 16.56183 0.00000 16.56183 0.00000
+ 441 16.59769 0.00000 16.59769 0.00000
+ 442 16.62041 0.00000 16.62041 0.00000
+ 443 16.62501 0.00000 16.62501 0.00000
+ 444 16.62821 0.00000 16.62821 0.00000
+ 445 16.67253 0.00000 16.67253 0.00000
+ 446 16.69169 0.00000 16.69169 0.00000
+ 447 16.69983 0.00000 16.69983 0.00000
+ 448 16.71792 0.00000 16.71792 0.00000
+ 449 16.74820 0.00000 16.74820 0.00000
+ 450 16.75179 0.00000 16.75179 0.00000
+ 451 16.82229 0.00000 16.82229 0.00000
+ 452 16.83332 0.00000 16.83332 0.00000
+ 453 17.03238 0.00000 17.03238 0.00000
+ 454 17.03820 0.00000 17.03820 0.00000
+ 455 17.08072 0.00000 17.08072 0.00000
+ 456 17.09296 0.00000 17.09296 0.00000
+ 457 17.12372 0.00000 17.12372 0.00000
+ 458 17.27060 0.00000 17.27060 0.00000
+
+Fermi level: 4.94823
+
+Gap: 4.814 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00467 0.00180 -0.00819
+ 1 Mg 0.01442 0.00244 -0.00796
+ 2 Mg 0.00957 0.00061 0.00033
+ 3 Mg 0.05046 0.00853 -0.02785
+ 4 Mg 0.01593 0.02294 -0.00199
+ 5 Mg -0.00529 0.01618 0.02651
+ 6 Mg -0.00682 0.00257 0.00867
+ 7 Mg -0.00227 -0.00038 0.00125
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.00259 0.01533 0.01163
+ 10 Mg -0.02049 -0.02054 -0.01227
+ 11 Mg -0.02284 0.01300 -0.00081
+ 12 Mg -0.03200 -0.00541 0.01767
+ 13 Mg -0.00000 0.00000 0.00000
+ 14 Mg 0.00922 -0.00891 0.01398
+ 15 Mg -0.02416 0.01794 -0.00130
+ 16 Mg -0.00445 -0.01564 -0.01060
+ 17 Mg 0.00993 0.00540 -0.00058
+ 18 Mg 0.00000 0.00000 -0.00000
+ 19 Mg -0.00993 -0.00540 0.00058
+ 20 Mg 0.00474 0.00321 0.00958
+ 21 Mg -0.00645 -0.02311 0.01820
+ 22 Mg 0.01543 -0.01764 -0.01532
+ 23 Mg 0.00746 0.01812 -0.01754
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg -0.00746 -0.01812 0.01754
+ 26 Mg -0.01543 0.01764 0.01532
+ 27 Mg 0.00645 0.02311 -0.01820
+ 28 Mg -0.00474 -0.00321 -0.00958
+ 29 Mg 0.00227 0.00038 -0.00125
+ 30 Mg 0.00682 -0.00257 -0.00867
+ 31 Mg 0.00445 0.01564 0.01060
+ 32 Mg 0.02416 -0.01794 0.00130
+ 33 Mg -0.00922 0.00891 -0.01398
+ 34 Mg 0.03200 0.00541 -0.01767
+ 35 Mg 0.02284 -0.01300 0.00081
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02049 0.02054 0.01227
+ 38 Mg -0.00259 -0.01533 -0.01163
+ 39 Mg -0.01442 -0.00244 0.00796
+ 40 Mg -0.00000 0.00000 -0.00000
+ 41 Mg 0.00529 -0.01618 -0.02651
+ 42 Mg -0.01593 -0.02294 0.00199
+ 43 Mg -0.05046 -0.00853 0.02785
+ 44 Mg -0.00000 0.00000 0.00000
+ 45 Mg -0.00957 -0.00061 -0.00033
+ 46 Mg -0.00467 -0.00180 0.00819
+ 47 O -0.04635 0.01421 -0.03475
+ 48 O 0.02908 0.00764 -0.03521
+ 49 O 0.01040 0.00897 -0.00488
+ 50 O -0.01101 -0.00847 0.00231
+ 51 O -0.02908 -0.00764 0.03521
+ 52 O -0.01700 -0.01631 0.05197
+ 53 O 0.04635 -0.01421 0.03475
+ 54 O -0.00374 -0.01132 0.01875
+ 55 O -0.05567 0.00403 -0.01185
+ 56 O 0.01101 0.00847 -0.00231
+ 57 O 0.02441 0.03052 -0.03263
+ 58 O -0.01040 -0.00897 0.00488
+ 59 O 0.00467 -0.01083 0.01818
+ 60 O 0.04696 -0.01845 -0.00677
+ 61 O 0.01334 0.00317 0.02513
+ 62 O 0.00231 0.00540 0.00428
+ 63 O -0.02027 0.00726 -0.00550
+ 64 O 0.00920 -0.02049 0.05526
+ 65 O 0.00758 -0.01227 0.00997
+ 66 O -0.00102 -0.00518 -0.00499
+ 67 O 0.01742 -0.02451 0.02404
+ 68 O 0.04639 -0.03451 0.00433
+ 69 O -0.01547 0.00901 -0.01222
+ 70 O 0.01152 -0.00527 -0.00722
+ 71 O -0.00024 0.02863 0.00833
+ 72 O 0.01086 0.04419 -0.03593
+ 73 O 0.04563 0.00499 -0.00604
+ 74 O 0.00102 0.00518 0.00499
+ 75 O -0.00758 0.01227 -0.00997
+ 76 O 0.02027 -0.00726 0.00550
+ 77 O -0.00231 -0.00540 -0.00428
+ 78 O -0.01334 -0.00317 -0.02513
+ 79 O -0.00957 0.00499 0.00905
+ 80 O -0.01086 -0.04419 0.03593
+ 81 O 0.00024 -0.02863 -0.00833
+ 82 O 0.01547 -0.00901 0.01222
+ 83 O -0.04639 0.03451 -0.00433
+ 84 O -0.01742 0.02451 -0.02404
+ 85 O 0.05567 -0.00403 0.01185
+ 86 O 0.00374 0.01132 -0.01875
+ 87 O -0.04563 -0.00499 0.00604
+ 88 O 0.01700 0.01631 -0.05197
+ 89 O -0.04696 0.01845 0.00677
+ 90 O -0.00467 0.01083 -0.01818
+ 91 O 0.00957 -0.00499 -0.00905
+ 92 O -0.02441 -0.03052 0.03263
+ 93 O -0.00920 0.02049 -0.05526
+ 94 O -0.01152 0.00527 0.00722
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301290 0.083591 7.813489 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.623082 -2.179863 7.119402 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.175248 5.260506 7.815482 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435493 2.892258 7.095285 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.868928 0.142415 7.794307 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716728 0.571314 6.390683 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.625613 -2.178825 7.120705 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000085 -1.736495 5.671370 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.032029 5.189747 7.792933 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.581111 5.648142 6.379376 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711282 2.907000 7.092994 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.857269 3.328057 5.671970 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.408968 0.609431 6.361679 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.848202 1.011981 4.952143 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.728949 1.458517 3.576645 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136130 -1.754470 5.734768 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000450 -0.850252 2.772217 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.588439 5.687983 6.430337 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004307 6.078044 4.974652 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.559340 6.517777 3.536314 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280857 3.341338 5.674454 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856470 4.183413 2.832531 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.983726 1.006974 4.970670 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420079 1.446707 3.532332 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.835948 1.836767 2.076648 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136665 -0.868226 2.835615 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.510967 -0.425897 1.386279 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.153336 6.066234 4.930340 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.576184 6.512770 3.554841 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.015419 6.915320 2.145305 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.281656 4.196694 2.835014 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.713105 4.617750 1.413991 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.005498 1.876609 2.127609 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.456416 2.335004 0.714051 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.759662 -0.424859 1.387582 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.141115 6.953437 2.116302 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.555458 7.382336 0.712678 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.859880 4.632493 1.411699 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.599635 2.264245 0.691502 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.725677 7.441160 0.693495 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.279238 -0.140070 4.597300 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.283005 7.671739 3.887126 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420980 4.912779 4.600022 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136752 2.606646 3.898312 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.858618 -0.146988 4.619859 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.838191 0.287996 3.198460 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.854852 7.664821 3.909685 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.850070 8.105962 2.478437 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.267926 8.535204 1.067807 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712365 4.918105 4.608673 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.994561 5.353071 3.185058 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003406 2.611972 3.906963 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.696969 3.047897 2.484873 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.141440 3.475180 1.064712 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.707978 0.289521 3.182516 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.912419 0.766363 1.880899 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.852317 1.156088 0.354552 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721566 8.100315 2.487368 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.802612 8.437659 1.129625 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.604953 6.296620 8.134211 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.858147 5.349890 3.192529 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.714639 5.775815 1.776133 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.987984 6.211206 0.357741 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571314 3.046028 2.489344 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000396 3.466590 1.060705 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560726 1.313123 8.154209 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.292184 0.723656 1.776346 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.819433 1.228131 0.372773 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.226999 -0.912908 7.377359 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.427930 6.368663 8.152432 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.336806 6.758388 6.626085 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.716409 7.235230 5.324469 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425559 5.786573 1.772269 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863661 6.211628 0.352776 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424782 4.058161 7.446279 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.563597 1.313545 8.149244 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.139026 1.748935 6.730852 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.566240 2.174861 5.314456 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.843539 -1.010453 7.439178 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.425683 -0.581211 6.028547 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.867797 6.801095 6.730639 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.413804 7.236755 5.308525 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.717053 4.049571 7.442273 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.272583 4.476853 6.022111 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001173 1.738178 6.734715 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.570174 2.171679 5.321927 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.702821 -0.575564 6.019617 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853073 4.478723 6.017641 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:29:22 -489.021563 -4.20 -0.0000
+iter: 2 23:29:30 -489.020869 -5.22 -3.67 -0.0000
+iter: 3 23:29:39 -489.020642c -5.55 -3.85 -0.0000
+iter: 4 23:29:47 -489.020534c -5.97 -4.04c -0.0000
+iter: 5 23:29:57 -489.020505c -6.00 -4.25c -0.0000
+iter: 6 23:30:06 -489.020523c -6.65 -4.47c -0.0000
+iter: 7 23:30:15 -489.020521c -7.26 -4.70c -0.0000
+iter: 8 23:30:24 -489.020532c -7.87c -4.76c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +187.157187
+Potential: -26.727585
+External: +0.000000
+XC: -641.811673
+Entropy (-ST): -0.682599
+Local: -7.297161
+SIC: +0.000000
+--------------------------
+Free energy: -489.361831
+Extrapolated: -489.020532
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.49309 1.00000 -67.49309 1.00000
+ 1 -67.49143 1.00000 -67.49143 1.00000
+ 2 -67.49112 1.00000 -67.49112 1.00000
+ 3 -67.49094 1.00000 -67.49094 1.00000
+ 4 -67.48968 1.00000 -67.48968 1.00000
+ 5 -67.48877 1.00000 -67.48877 1.00000
+ 6 -67.48875 1.00000 -67.48875 1.00000
+ 7 -67.48763 1.00000 -67.48763 1.00000
+ 8 -67.48700 1.00000 -67.48700 1.00000
+ 9 -67.48520 1.00000 -67.48520 1.00000
+ 10 -67.48500 1.00000 -67.48500 1.00000
+ 11 -67.48361 1.00000 -67.48361 1.00000
+ 12 -67.48341 1.00000 -67.48341 1.00000
+ 13 -67.48175 1.00000 -67.48175 1.00000
+ 14 -67.48173 1.00000 -67.48173 1.00000
+ 15 -67.48073 1.00000 -67.48073 1.00000
+ 16 -67.48048 1.00000 -67.48048 1.00000
+ 17 -67.48001 1.00000 -67.48001 1.00000
+ 18 -67.47989 1.00000 -67.47989 1.00000
+ 19 -67.47889 1.00000 -67.47889 1.00000
+ 20 -67.47887 1.00000 -67.47887 1.00000
+ 21 -67.47840 1.00000 -67.47840 1.00000
+ 22 -67.47331 1.00000 -67.47331 1.00000
+ 23 -67.47324 1.00000 -67.47324 1.00000
+ 24 -67.41789 1.00000 -67.41789 1.00000
+ 25 -67.40489 1.00000 -67.40489 1.00000
+ 26 -67.40489 1.00000 -67.40489 1.00000
+ 27 -67.37875 1.00000 -67.37875 1.00000
+ 28 -67.37872 1.00000 -67.37872 1.00000
+ 29 -67.37694 1.00000 -67.37694 1.00000
+ 30 -67.37687 1.00000 -67.37687 1.00000
+ 31 -67.36860 1.00000 -67.36860 1.00000
+ 32 -67.36857 1.00000 -67.36857 1.00000
+ 33 -67.36706 1.00000 -67.36706 1.00000
+ 34 -67.36661 1.00000 -67.36661 1.00000
+ 35 -67.36560 1.00000 -67.36560 1.00000
+ 36 -67.36525 1.00000 -67.36525 1.00000
+ 37 -67.36360 1.00000 -67.36360 1.00000
+ 38 -67.36355 1.00000 -67.36355 1.00000
+ 39 -67.35911 1.00000 -67.35911 1.00000
+ 40 -67.35896 1.00000 -67.35896 1.00000
+ 41 -67.27903 1.00000 -67.27903 1.00000
+ 42 -67.27903 1.00000 -67.27903 1.00000
+ 43 -67.27902 1.00000 -67.27902 1.00000
+ 44 -67.27900 1.00000 -67.27900 1.00000
+ 45 -67.25846 1.00000 -67.25846 1.00000
+ 46 -67.25846 1.00000 -67.25846 1.00000
+ 47 -34.31102 1.00000 -34.31102 1.00000
+ 48 -34.30037 1.00000 -34.30037 1.00000
+ 49 -34.29627 1.00000 -34.29627 1.00000
+ 50 -34.29508 1.00000 -34.29508 1.00000
+ 51 -34.29291 1.00000 -34.29291 1.00000
+ 52 -34.29265 1.00000 -34.29265 1.00000
+ 53 -34.29166 1.00000 -34.29166 1.00000
+ 54 -34.29045 1.00000 -34.29045 1.00000
+ 55 -34.28961 1.00000 -34.28961 1.00000
+ 56 -34.28721 1.00000 -34.28721 1.00000
+ 57 -34.28399 1.00000 -34.28399 1.00000
+ 58 -34.28270 1.00000 -34.28270 1.00000
+ 59 -34.28266 1.00000 -34.28266 1.00000
+ 60 -34.28221 1.00000 -34.28221 1.00000
+ 61 -34.28030 1.00000 -34.28030 1.00000
+ 62 -34.28001 1.00000 -34.28001 1.00000
+ 63 -34.27941 1.00000 -34.27941 1.00000
+ 64 -34.27831 1.00000 -34.27831 1.00000
+ 65 -34.27715 1.00000 -34.27715 1.00000
+ 66 -34.27697 1.00000 -34.27697 1.00000
+ 67 -34.27681 1.00000 -34.27681 1.00000
+ 68 -34.27463 1.00000 -34.27463 1.00000
+ 69 -34.27321 1.00000 -34.27321 1.00000
+ 70 -34.27132 1.00000 -34.27132 1.00000
+ 71 -34.27126 1.00000 -34.27126 1.00000
+ 72 -34.27009 1.00000 -34.27009 1.00000
+ 73 -34.26989 1.00000 -34.26989 1.00000
+ 74 -34.26915 1.00000 -34.26915 1.00000
+ 75 -34.26819 1.00000 -34.26819 1.00000
+ 76 -34.26811 1.00000 -34.26811 1.00000
+ 77 -34.26710 1.00000 -34.26710 1.00000
+ 78 -34.26579 1.00000 -34.26579 1.00000
+ 79 -34.26476 1.00000 -34.26476 1.00000
+ 80 -34.26433 1.00000 -34.26433 1.00000
+ 81 -34.26274 1.00000 -34.26274 1.00000
+ 82 -34.26202 1.00000 -34.26202 1.00000
+ 83 -34.26077 1.00000 -34.26077 1.00000
+ 84 -34.25925 1.00000 -34.25925 1.00000
+ 85 -34.25918 1.00000 -34.25918 1.00000
+ 86 -34.25895 1.00000 -34.25895 1.00000
+ 87 -34.25782 1.00000 -34.25782 1.00000
+ 88 -34.25676 1.00000 -34.25676 1.00000
+ 89 -34.25585 1.00000 -34.25585 1.00000
+ 90 -34.25538 1.00000 -34.25538 1.00000
+ 91 -34.25537 1.00000 -34.25537 1.00000
+ 92 -34.25500 1.00000 -34.25500 1.00000
+ 93 -34.25379 1.00000 -34.25379 1.00000
+ 94 -34.25372 1.00000 -34.25372 1.00000
+ 95 -34.25320 1.00000 -34.25320 1.00000
+ 96 -34.25314 1.00000 -34.25314 1.00000
+ 97 -34.25297 1.00000 -34.25297 1.00000
+ 98 -34.25103 1.00000 -34.25103 1.00000
+ 99 -34.24979 1.00000 -34.24979 1.00000
+ 100 -34.24969 1.00000 -34.24969 1.00000
+ 101 -34.24947 1.00000 -34.24947 1.00000
+ 102 -34.24843 1.00000 -34.24843 1.00000
+ 103 -34.24754 1.00000 -34.24754 1.00000
+ 104 -34.24712 1.00000 -34.24712 1.00000
+ 105 -34.24686 1.00000 -34.24686 1.00000
+ 106 -34.24493 1.00000 -34.24493 1.00000
+ 107 -34.24418 1.00000 -34.24418 1.00000
+ 108 -34.24358 1.00000 -34.24358 1.00000
+ 109 -34.24270 1.00000 -34.24270 1.00000
+ 110 -34.24202 1.00000 -34.24202 1.00000
+ 111 -34.24045 1.00000 -34.24045 1.00000
+ 112 -34.23985 1.00000 -34.23985 1.00000
+ 113 -34.23822 1.00000 -34.23822 1.00000
+ 114 -34.23818 1.00000 -34.23818 1.00000
+ 115 -34.23723 1.00000 -34.23723 1.00000
+ 116 -34.23620 1.00000 -34.23620 1.00000
+ 117 -34.23429 1.00000 -34.23429 1.00000
+ 118 -34.23402 1.00000 -34.23402 1.00000
+ 119 -34.19324 1.00000 -34.19324 1.00000
+ 120 -34.19181 1.00000 -34.19181 1.00000
+ 121 -34.18942 1.00000 -34.18942 1.00000
+ 122 -34.18358 1.00000 -34.18358 1.00000
+ 123 -34.18140 1.00000 -34.18140 1.00000
+ 124 -34.18081 1.00000 -34.18081 1.00000
+ 125 -34.18062 1.00000 -34.18062 1.00000
+ 126 -34.17860 1.00000 -34.17860 1.00000
+ 127 -34.17713 1.00000 -34.17713 1.00000
+ 128 -34.17645 1.00000 -34.17645 1.00000
+ 129 -34.17518 1.00000 -34.17518 1.00000
+ 130 -34.17332 1.00000 -34.17332 1.00000
+ 131 -34.16988 1.00000 -34.16988 1.00000
+ 132 -34.16515 1.00000 -34.16515 1.00000
+ 133 -34.16484 1.00000 -34.16484 1.00000
+ 134 -34.16228 1.00000 -34.16228 1.00000
+ 135 -34.16099 1.00000 -34.16099 1.00000
+ 136 -34.16091 1.00000 -34.16091 1.00000
+ 137 -34.15975 1.00000 -34.15975 1.00000
+ 138 -34.15891 1.00000 -34.15891 1.00000
+ 139 -34.15770 1.00000 -34.15770 1.00000
+ 140 -34.15669 1.00000 -34.15669 1.00000
+ 141 -34.15500 1.00000 -34.15500 1.00000
+ 142 -34.15459 1.00000 -34.15459 1.00000
+ 143 -34.15263 1.00000 -34.15263 1.00000
+ 144 -34.15219 1.00000 -34.15219 1.00000
+ 145 -34.15052 1.00000 -34.15052 1.00000
+ 146 -34.15011 1.00000 -34.15011 1.00000
+ 147 -34.14888 1.00000 -34.14888 1.00000
+ 148 -34.14772 1.00000 -34.14772 1.00000
+ 149 -34.14695 1.00000 -34.14695 1.00000
+ 150 -34.13800 1.00000 -34.13800 1.00000
+ 151 -34.13691 1.00000 -34.13691 1.00000
+ 152 -34.13659 1.00000 -34.13659 1.00000
+ 153 -34.13477 1.00000 -34.13477 1.00000
+ 154 -34.13410 1.00000 -34.13410 1.00000
+ 155 -34.13355 1.00000 -34.13355 1.00000
+ 156 -34.13259 1.00000 -34.13259 1.00000
+ 157 -34.12977 1.00000 -34.12977 1.00000
+ 158 -34.12872 1.00000 -34.12872 1.00000
+ 159 -34.12835 1.00000 -34.12835 1.00000
+ 160 -34.12793 1.00000 -34.12793 1.00000
+ 161 -34.12779 1.00000 -34.12779 1.00000
+ 162 -34.12581 1.00000 -34.12581 1.00000
+ 163 -34.12379 1.00000 -34.12379 1.00000
+ 164 -34.12098 1.00000 -34.12098 1.00000
+ 165 -34.12043 1.00000 -34.12043 1.00000
+ 166 -34.11929 1.00000 -34.11929 1.00000
+ 167 -34.11920 1.00000 -34.11920 1.00000
+ 168 -34.11872 1.00000 -34.11872 1.00000
+ 169 -34.11561 1.00000 -34.11561 1.00000
+ 170 -34.06289 1.00000 -34.06289 1.00000
+ 171 -34.06165 1.00000 -34.06165 1.00000
+ 172 -34.06134 1.00000 -34.06134 1.00000
+ 173 -34.06067 1.00000 -34.06067 1.00000
+ 174 -34.06058 1.00000 -34.06058 1.00000
+ 175 -34.05996 1.00000 -34.05996 1.00000
+ 176 -34.05988 1.00000 -34.05988 1.00000
+ 177 -34.05955 1.00000 -34.05955 1.00000
+ 178 -34.04337 1.00000 -34.04337 1.00000
+ 179 -34.04288 1.00000 -34.04288 1.00000
+ 180 -34.04159 1.00000 -34.04159 1.00000
+ 181 -34.04143 1.00000 -34.04143 1.00000
+ 182 -34.04122 1.00000 -34.04122 1.00000
+ 183 -34.04000 1.00000 -34.04000 1.00000
+ 184 -34.03987 1.00000 -34.03987 1.00000
+ 185 -34.03924 1.00000 -34.03924 1.00000
+ 186 -34.02099 1.00000 -34.02099 1.00000
+ 187 -34.02091 1.00000 -34.02091 1.00000
+ 188 -12.72741 1.00000 -12.72741 1.00000
+ 189 -12.14420 1.00000 -12.14420 1.00000
+ 190 -12.13871 1.00000 -12.13871 1.00000
+ 191 -12.07164 1.00000 -12.07164 1.00000
+ 192 -12.05042 1.00000 -12.05042 1.00000
+ 193 -12.02360 1.00000 -12.02360 1.00000
+ 194 -12.01709 1.00000 -12.01709 1.00000
+ 195 -11.98369 1.00000 -11.98369 1.00000
+ 196 -11.94522 1.00000 -11.94522 1.00000
+ 197 -11.88410 1.00000 -11.88410 1.00000
+ 198 -11.86664 1.00000 -11.86664 1.00000
+ 199 -11.84968 1.00000 -11.84968 1.00000
+ 200 -11.77041 1.00000 -11.77041 1.00000
+ 201 -11.66348 1.00000 -11.66348 1.00000
+ 202 -11.65578 1.00000 -11.65578 1.00000
+ 203 -11.64742 1.00000 -11.64742 1.00000
+ 204 -11.59249 1.00000 -11.59249 1.00000
+ 205 -11.49537 1.00000 -11.49537 1.00000
+ 206 -11.48000 1.00000 -11.48000 1.00000
+ 207 -11.46887 1.00000 -11.46887 1.00000
+ 208 -11.45155 1.00000 -11.45155 1.00000
+ 209 -11.43710 1.00000 -11.43710 1.00000
+ 210 -11.43680 1.00000 -11.43680 1.00000
+ 211 -11.43442 1.00000 -11.43442 1.00000
+ 212 -11.40764 1.00000 -11.40764 1.00000
+ 213 -11.36445 1.00000 -11.36445 1.00000
+ 214 -11.34957 1.00000 -11.34957 1.00000
+ 215 -11.33991 1.00000 -11.33991 1.00000
+ 216 -11.33517 1.00000 -11.33517 1.00000
+ 217 -11.32594 1.00000 -11.32594 1.00000
+ 218 -11.32493 1.00000 -11.32493 1.00000
+ 219 -11.31020 1.00000 -11.31020 1.00000
+ 220 -11.29487 1.00000 -11.29487 1.00000
+ 221 -11.28891 1.00000 -11.28891 1.00000
+ 222 -11.28492 1.00000 -11.28492 1.00000
+ 223 -11.27688 1.00000 -11.27688 1.00000
+ 224 -11.27371 1.00000 -11.27371 1.00000
+ 225 -11.25753 1.00000 -11.25753 1.00000
+ 226 -11.24663 1.00000 -11.24663 1.00000
+ 227 -11.24445 1.00000 -11.24445 1.00000
+ 228 -11.23596 1.00000 -11.23596 1.00000
+ 229 -11.22655 1.00000 -11.22655 1.00000
+ 230 -11.13569 1.00000 -11.13569 1.00000
+ 231 -11.03536 1.00000 -11.03536 1.00000
+ 232 -11.01593 1.00000 -11.01593 1.00000
+ 233 -10.99391 1.00000 -10.99391 1.00000
+ 234 -10.97936 1.00000 -10.97936 1.00000
+ 235 -10.97201 1.00000 -10.97201 1.00000
+ 236 0.16719 1.00000 0.16719 1.00000
+ 237 0.16822 1.00000 0.16822 1.00000
+ 238 0.16951 1.00000 0.16951 1.00000
+ 239 0.25810 1.00000 0.25810 1.00000
+ 240 0.71255 1.00000 0.71255 1.00000
+ 241 0.71810 1.00000 0.71810 1.00000
+ 242 0.71845 1.00000 0.71845 1.00000
+ 243 0.98870 1.00000 0.98870 1.00000
+ 244 0.98906 1.00000 0.98906 1.00000
+ 245 0.99897 1.00000 0.99897 1.00000
+ 246 0.99982 1.00000 0.99982 1.00000
+ 247 1.03217 1.00000 1.03217 1.00000
+ 248 1.07773 1.00000 1.07773 1.00000
+ 249 1.17273 1.00000 1.17273 1.00000
+ 250 1.19240 1.00000 1.19240 1.00000
+ 251 1.19703 1.00000 1.19703 1.00000
+ 252 1.22074 1.00000 1.22074 1.00000
+ 253 1.24222 1.00000 1.24222 1.00000
+ 254 1.24274 1.00000 1.24274 1.00000
+ 255 1.25540 1.00000 1.25540 1.00000
+ 256 1.27537 1.00000 1.27537 1.00000
+ 257 1.28883 1.00000 1.28883 1.00000
+ 258 1.29644 1.00000 1.29644 1.00000
+ 259 1.31863 1.00000 1.31863 1.00000
+ 260 1.35269 1.00000 1.35269 1.00000
+ 261 1.37186 1.00000 1.37186 1.00000
+ 262 1.37240 1.00000 1.37240 1.00000
+ 263 1.37942 1.00000 1.37942 1.00000
+ 264 1.40575 1.00000 1.40575 1.00000
+ 265 1.48392 1.00000 1.48392 1.00000
+ 266 1.50020 1.00000 1.50020 1.00000
+ 267 1.52784 1.00000 1.52784 1.00000
+ 268 1.53217 1.00000 1.53217 1.00000
+ 269 1.57451 1.00000 1.57451 1.00000
+ 270 1.69582 1.00000 1.69582 1.00000
+ 271 1.72148 1.00000 1.72148 1.00000
+ 272 1.75987 1.00000 1.75987 1.00000
+ 273 1.76733 1.00000 1.76733 1.00000
+ 274 1.79733 1.00000 1.79733 1.00000
+ 275 1.87647 1.00000 1.87647 1.00000
+ 276 1.91717 1.00000 1.91717 1.00000
+ 277 2.03101 1.00000 2.03101 1.00000
+ 278 2.03732 1.00000 2.03732 1.00000
+ 279 2.06364 1.00000 2.06364 1.00000
+ 280 2.08608 1.00000 2.08608 1.00000
+ 281 2.11618 1.00000 2.11618 1.00000
+ 282 2.14611 1.00000 2.14611 1.00000
+ 283 2.17966 1.00000 2.17966 1.00000
+ 284 2.20014 1.00000 2.20014 1.00000
+ 285 2.20022 1.00000 2.20022 1.00000
+ 286 2.23713 1.00000 2.23713 1.00000
+ 287 2.25047 1.00000 2.25047 1.00000
+ 288 2.34504 1.00000 2.34504 1.00000
+ 289 2.37166 1.00000 2.37166 1.00000
+ 290 2.41218 1.00000 2.41218 1.00000
+ 291 2.47947 1.00000 2.47947 1.00000
+ 292 2.55159 1.00000 2.55159 1.00000
+ 293 2.55275 1.00000 2.55275 1.00000
+ 294 2.59909 1.00000 2.59909 1.00000
+ 295 2.60762 1.00000 2.60762 1.00000
+ 296 2.73757 1.00000 2.73757 1.00000
+ 297 2.87082 1.00000 2.87082 1.00000
+ 298 2.95008 1.00000 2.95008 1.00000
+ 299 2.95218 1.00000 2.95218 1.00000
+ 300 2.96943 1.00000 2.96943 1.00000
+ 301 2.97625 1.00000 2.97625 1.00000
+ 302 2.98098 1.00000 2.98098 1.00000
+ 303 2.98670 1.00000 2.98670 1.00000
+ 304 3.00724 1.00000 3.00724 1.00000
+ 305 3.11956 1.00000 3.11956 1.00000
+ 306 3.12943 1.00000 3.12943 1.00000
+ 307 3.47256 1.00000 3.47256 1.00000
+ 308 3.47392 1.00000 3.47392 1.00000
+ 309 3.49843 1.00000 3.49843 1.00000
+ 310 3.50161 1.00000 3.50161 1.00000
+ 311 3.51330 1.00000 3.51330 1.00000
+ 312 3.51875 1.00000 3.51875 1.00000
+ 313 3.53719 1.00000 3.53719 1.00000
+ 314 3.54211 1.00000 3.54211 1.00000
+ 315 3.55056 1.00000 3.55056 1.00000
+ 316 3.56046 1.00000 3.56046 1.00000
+ 317 3.57807 1.00000 3.57807 1.00000
+ 318 3.63941 1.00000 3.63941 1.00000
+ 319 3.64395 1.00000 3.64395 1.00000
+ 320 3.64522 1.00000 3.64522 1.00000
+ 321 3.65791 1.00000 3.65791 1.00000
+ 322 3.67780 1.00000 3.67780 1.00000
+ 323 3.68055 1.00000 3.68055 1.00000
+ 324 3.69635 1.00000 3.69635 1.00000
+ 325 3.72283 1.00000 3.72283 1.00000
+ 326 3.75609 0.99999 3.75609 0.99999
+ 327 3.75921 0.99999 3.75921 0.99999
+ 328 3.76726 0.99999 3.76726 0.99999
+ 329 3.80608 0.99999 3.80608 0.99999
+ 330 3.81343 0.99999 3.81343 0.99999
+ 331 3.82667 0.99999 3.82667 0.99999
+ 332 3.83019 0.99999 3.83019 0.99999
+ 333 3.83352 0.99999 3.83352 0.99999
+ 334 3.83651 0.99999 3.83651 0.99999
+ 335 3.85935 0.99998 3.85935 0.99998
+ 336 3.86866 0.99998 3.86866 0.99998
+ 337 3.89234 0.99997 3.89234 0.99997
+ 338 3.89439 0.99997 3.89439 0.99997
+ 339 3.90413 0.99997 3.90413 0.99997
+ 340 3.92783 0.99996 3.92783 0.99996
+ 341 3.95170 0.99995 3.95170 0.99995
+ 342 3.95639 0.99995 3.95639 0.99995
+ 343 3.97383 0.99994 3.97383 0.99994
+ 344 3.97406 0.99994 3.97406 0.99994
+ 345 4.00818 0.99992 4.00818 0.99992
+ 346 4.01449 0.99991 4.01449 0.99991
+ 347 4.02024 0.99991 4.02024 0.99991
+ 348 4.03088 0.99990 4.03088 0.99990
+ 349 4.07870 0.99983 4.07870 0.99983
+ 350 4.08327 0.99983 4.08327 0.99983
+ 351 4.08692 0.99982 4.08692 0.99982
+ 352 4.12125 0.99975 4.12125 0.99975
+ 353 4.13103 0.99972 4.13103 0.99972
+ 354 4.13755 0.99970 4.13755 0.99970
+ 355 4.13913 0.99970 4.13913 0.99970
+ 356 4.16544 0.99961 4.16544 0.99961
+ 357 4.17503 0.99957 4.17503 0.99957
+ 358 4.17925 0.99955 4.17925 0.99955
+ 359 4.19996 0.99944 4.19996 0.99944
+ 360 4.20920 0.99939 4.20920 0.99939
+ 361 4.21684 0.99934 4.21684 0.99934
+ 362 4.22113 0.99931 4.22113 0.99931
+ 363 4.22302 0.99930 4.22302 0.99930
+ 364 4.29560 0.99855 4.29560 0.99855
+ 365 4.31121 0.99831 4.31121 0.99831
+ 366 4.36373 0.99714 4.36373 0.99714
+ 367 4.41015 0.99546 4.41015 0.99546
+ 368 4.41639 0.99517 4.41639 0.99517
+ 369 4.44764 0.99341 4.44764 0.99341
+ 370 4.50108 0.98880 4.50108 0.98880
+ 371 4.53052 0.98503 4.53052 0.98503
+ 372 4.53436 0.98445 4.53436 0.98445
+ 373 4.55215 0.98148 4.55215 0.98148
+ 374 4.57086 0.97776 4.57086 0.97776
+ 375 4.74249 0.88764 4.74249 0.88764
+ 376 4.79584 0.82250 4.79584 0.82250
+ 377 4.89160 0.64009 4.89160 0.64009
+ 378 4.89339 0.63598 4.89339 0.63598
+ 379 4.89800 0.62524 4.89800 0.62524
+ 380 9.71146 0.00000 9.71146 0.00000
+ 381 12.11048 0.00000 12.11048 0.00000
+ 382 12.13168 0.00000 12.13168 0.00000
+ 383 12.70987 0.00000 12.70987 0.00000
+ 384 12.71426 0.00000 12.71426 0.00000
+ 385 12.82765 0.00000 12.82765 0.00000
+ 386 12.84831 0.00000 12.84831 0.00000
+ 387 12.85040 0.00000 12.85040 0.00000
+ 388 12.85244 0.00000 12.85244 0.00000
+ 389 12.93376 0.00000 12.93376 0.00000
+ 390 12.95786 0.00000 12.95786 0.00000
+ 391 12.98279 0.00000 12.98279 0.00000
+ 392 13.04515 0.00000 13.04515 0.00000
+ 393 13.30354 0.00000 13.30354 0.00000
+ 394 13.34379 0.00000 13.34379 0.00000
+ 395 13.37784 0.00000 13.37784 0.00000
+ 396 13.46850 0.00000 13.46850 0.00000
+ 397 14.11773 0.00000 14.11773 0.00000
+ 398 14.14692 0.00000 14.14692 0.00000
+ 399 14.14719 0.00000 14.14719 0.00000
+ 400 14.15877 0.00000 14.15877 0.00000
+ 401 14.19274 0.00000 14.19274 0.00000
+ 402 14.20034 0.00000 14.20034 0.00000
+ 403 14.27202 0.00000 14.27202 0.00000
+ 404 14.75620 0.00000 14.75620 0.00000
+ 405 14.75874 0.00000 14.75874 0.00000
+ 406 14.77349 0.00000 14.77349 0.00000
+ 407 14.78975 0.00000 14.78975 0.00000
+ 408 14.79283 0.00000 14.79283 0.00000
+ 409 14.81981 0.00000 14.81981 0.00000
+ 410 15.01138 0.00000 15.01138 0.00000
+ 411 15.02320 0.00000 15.02320 0.00000
+ 412 15.08186 0.00000 15.08186 0.00000
+ 413 15.09682 0.00000 15.09682 0.00000
+ 414 15.11991 0.00000 15.11991 0.00000
+ 415 15.15648 0.00000 15.15648 0.00000
+ 416 15.18394 0.00000 15.18394 0.00000
+ 417 15.38452 0.00000 15.38452 0.00000
+ 418 15.42506 0.00000 15.42506 0.00000
+ 419 15.48573 0.00000 15.48573 0.00000
+ 420 15.50739 0.00000 15.50739 0.00000
+ 421 15.51519 0.00000 15.51519 0.00000
+ 422 15.53540 0.00000 15.53540 0.00000
+ 423 15.56371 0.00000 15.56371 0.00000
+ 424 15.59293 0.00000 15.59293 0.00000
+ 425 15.59803 0.00000 15.59803 0.00000
+ 426 15.66145 0.00000 15.66145 0.00000
+ 427 15.68010 0.00000 15.68010 0.00000
+ 428 15.70174 0.00000 15.70174 0.00000
+ 429 15.71325 0.00000 15.71325 0.00000
+ 430 15.73683 0.00000 15.73683 0.00000
+ 431 16.11700 0.00000 16.11700 0.00000
+ 432 16.14391 0.00000 16.14391 0.00000
+ 433 16.20048 0.00000 16.20048 0.00000
+ 434 16.21142 0.00000 16.21142 0.00000
+ 435 16.26118 0.00000 16.26118 0.00000
+ 436 16.26418 0.00000 16.26418 0.00000
+ 437 16.30770 0.00000 16.30770 0.00000
+ 438 16.32233 0.00000 16.32233 0.00000
+ 439 16.55463 0.00000 16.55463 0.00000
+ 440 16.56055 0.00000 16.56055 0.00000
+ 441 16.59434 0.00000 16.59434 0.00000
+ 442 16.62172 0.00000 16.62172 0.00000
+ 443 16.62534 0.00000 16.62534 0.00000
+ 444 16.62772 0.00000 16.62772 0.00000
+ 445 16.67241 0.00000 16.67241 0.00000
+ 446 16.69105 0.00000 16.69105 0.00000
+ 447 16.69917 0.00000 16.69917 0.00000
+ 448 16.71886 0.00000 16.71886 0.00000
+ 449 16.74833 0.00000 16.74833 0.00000
+ 450 16.75017 0.00000 16.75017 0.00000
+ 451 16.82611 0.00000 16.82611 0.00000
+ 452 16.83428 0.00000 16.83428 0.00000
+ 453 17.03359 0.00000 17.03359 0.00000
+ 454 17.03900 0.00000 17.03900 0.00000
+ 455 17.08294 0.00000 17.08294 0.00000
+ 456 17.09119 0.00000 17.09119 0.00000
+ 457 17.12405 0.00000 17.12405 0.00000
+ 458 17.26592 0.00000 17.26592 0.00000
+
+Fermi level: 4.94918
+
+Gap: 4.813 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00540 -0.01593 0.00149
+ 1 Mg -0.00645 -0.00109 0.00356
+ 2 Mg -0.00797 0.01368 0.00589
+ 3 Mg 0.03610 0.00610 -0.01993
+ 4 Mg 0.01229 0.02138 -0.00392
+ 5 Mg -0.00044 0.01148 0.01683
+ 6 Mg 0.01300 -0.00195 0.01342
+ 7 Mg 0.00019 0.00003 -0.00011
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.01303 0.02855 0.01287
+ 10 Mg -0.01125 -0.01346 -0.01038
+ 11 Mg -0.01233 0.00560 -0.00870
+ 12 Mg -0.02731 -0.00462 0.01508
+ 13 Mg 0.00000 -0.00000 0.00000
+ 14 Mg 0.00896 -0.01287 0.01229
+ 15 Mg -0.01209 0.01684 0.00171
+ 16 Mg 0.00310 -0.02582 -0.02177
+ 17 Mg 0.00510 -0.00329 0.01778
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00510 0.00329 -0.01778
+ 20 Mg 0.01044 0.01613 0.02385
+ 21 Mg -0.00319 -0.01942 0.00673
+ 22 Mg 0.01481 -0.01680 -0.01104
+ 23 Mg -0.00246 0.00727 -0.01415
+ 24 Mg 0.00000 -0.00000 0.00000
+ 25 Mg 0.00246 -0.00727 0.01415
+ 26 Mg -0.01481 0.01680 0.01104
+ 27 Mg 0.00319 0.01942 -0.00673
+ 28 Mg -0.01044 -0.01613 -0.02385
+ 29 Mg -0.00019 -0.00003 0.00011
+ 30 Mg -0.01300 0.00195 -0.01342
+ 31 Mg -0.00310 0.02582 0.02177
+ 32 Mg 0.01209 -0.01684 -0.00171
+ 33 Mg -0.00896 0.01287 -0.01229
+ 34 Mg 0.02731 0.00462 -0.01508
+ 35 Mg 0.01233 -0.00560 0.00870
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg 0.01125 0.01346 0.01038
+ 38 Mg -0.01303 -0.02855 -0.01287
+ 39 Mg 0.00645 0.00109 -0.00356
+ 40 Mg 0.00000 -0.00000 0.00000
+ 41 Mg 0.00044 -0.01148 -0.01683
+ 42 Mg -0.01229 -0.02138 0.00392
+ 43 Mg -0.03610 -0.00610 0.01993
+ 44 Mg -0.00000 0.00000 -0.00000
+ 45 Mg 0.00797 -0.01368 -0.00589
+ 46 Mg 0.00540 0.01593 -0.00149
+ 47 O -0.03114 0.01312 -0.02001
+ 48 O 0.02245 0.00210 -0.02214
+ 49 O 0.01932 0.01186 -0.00510
+ 50 O -0.00363 0.00121 -0.00035
+ 51 O -0.02245 -0.00210 0.02214
+ 52 O -0.00836 -0.00827 0.03460
+ 53 O 0.03114 -0.01312 0.02001
+ 54 O -0.00973 -0.02022 0.02181
+ 55 O -0.03493 0.00095 -0.01071
+ 56 O 0.00363 -0.00121 0.00035
+ 57 O 0.01952 0.01782 -0.02644
+ 58 O -0.01932 -0.01186 0.00510
+ 59 O 0.00432 -0.01483 0.01843
+ 60 O 0.03617 -0.00841 -0.00431
+ 61 O 0.01711 0.00523 0.03260
+ 62 O -0.00531 0.00380 0.01154
+ 63 O -0.02805 0.01383 -0.00095
+ 64 O 0.00433 -0.01766 0.03481
+ 65 O 0.00980 -0.01475 0.01324
+ 66 O -0.01125 -0.00660 -0.00240
+ 67 O 0.01644 -0.02509 0.02210
+ 68 O 0.03104 -0.02317 0.00613
+ 69 O -0.01686 0.01271 -0.01150
+ 70 O 0.01690 -0.00574 -0.01489
+ 71 O 0.00059 0.03589 0.01206
+ 72 O 0.00457 0.02918 -0.02579
+ 73 O 0.03009 0.00678 -0.00686
+ 74 O 0.01125 0.00660 0.00240
+ 75 O -0.00980 0.01475 -0.01324
+ 76 O 0.02805 -0.01383 0.00095
+ 77 O 0.00531 -0.00380 -0.01154
+ 78 O -0.01711 -0.00523 -0.03260
+ 79 O -0.00121 -0.00203 0.00302
+ 80 O -0.00457 -0.02918 0.02579
+ 81 O -0.00059 -0.03589 -0.01206
+ 82 O 0.01686 -0.01271 0.01150
+ 83 O -0.03104 0.02317 -0.00613
+ 84 O -0.01644 0.02509 -0.02210
+ 85 O 0.03493 -0.00095 0.01071
+ 86 O 0.00973 0.02022 -0.02181
+ 87 O -0.03009 -0.00678 0.00686
+ 88 O 0.00836 0.00827 -0.03460
+ 89 O -0.03617 0.00841 0.00431
+ 90 O -0.00432 0.01483 -0.01843
+ 91 O 0.00121 0.00203 -0.00302
+ 92 O -0.01952 -0.01782 0.02644
+ 93 O -0.00433 0.01766 -0.03481
+ 94 O -0.01690 0.00574 0.01489
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 6.719 6.573 0.7% |
+ Symmetrize density: 0.146 0.146 0.0% |
+Forces: 43.766 43.766 4.6% |-|
+Hamiltonian: 13.193 0.025 0.0% |
+ Atomic: 5.631 0.547 0.1% |
+ XC Correction: 5.084 5.084 0.5% |
+ Calculate atomic Hamiltonians: 5.785 5.785 0.6% |
+ Communicate: 0.001 0.001 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.008 0.008 0.0% |
+ XC 3D grid: 1.743 1.743 0.2% |
+LCAO initialization: 24.162 0.076 0.0% |
+ LCAO eigensolver: 2.732 0.001 0.0% |
+ Calculate projections: 0.019 0.019 0.0% |
+ DenseAtomicCorrection: 0.015 0.015 0.0% |
+ Distribute overlap matrix: 0.183 0.183 0.0% |
+ Orbital Layouts: 0.215 0.215 0.0% |
+ Potential matrix: 2.298 2.298 0.2% |
+ LCAO to grid: 20.533 20.533 2.2% ||
+ Set positions (LCAO WFS): 0.822 0.128 0.0% |
+ Basic WFS set positions: 0.011 0.011 0.0% |
+ Basis functions set positions: 0.001 0.001 0.0% |
+ P tci: 0.342 0.342 0.0% |
+ ST tci: 0.147 0.147 0.0% |
+ mktci: 0.194 0.194 0.0% |
+PWDescriptor: 0.457 0.457 0.0% |
+Redistribute: 0.029 0.029 0.0% |
+SCF-cycle: 837.646 0.270 0.0% |
+ Davidson: 600.040 144.174 15.3% |-----|
+ Apply H: 37.025 35.504 3.8% |-|
+ HMM T: 1.522 1.522 0.2% |
+ Subspace diag: 83.978 0.044 0.0% |
+ calc_h_matrix: 49.535 14.183 1.5% ||
+ Apply H: 35.352 33.859 3.6% ||
+ HMM T: 1.494 1.494 0.2% |
+ diagonalize: 13.147 13.147 1.4% ||
+ rotate_psi: 21.252 21.252 2.3% ||
+ calc. matrices: 160.434 87.347 9.3% |---|
+ Apply H: 73.087 69.870 7.4% |--|
+ HMM T: 3.217 3.217 0.3% |
+ diagonalize: 131.098 131.098 13.9% |-----|
+ rotate_psi: 43.331 43.331 4.6% |-|
+ Density: 87.192 0.003 0.0% |
+ Atomic density matrices: 1.291 1.291 0.1% |
+ Mix: 65.882 65.882 7.0% |--|
+ Multipole moments: 0.047 0.047 0.0% |
+ Pseudo density: 19.969 18.075 1.9% ||
+ Symmetrize density: 1.894 1.894 0.2% |
+ Hamiltonian: 145.786 0.284 0.0% |
+ Atomic: 62.367 7.476 0.8% |
+ XC Correction: 54.890 54.890 5.8% |-|
+ Calculate atomic Hamiltonians: 64.331 64.331 6.8% |--|
+ Communicate: 0.012 0.012 0.0% |
+ Poisson: 0.094 0.094 0.0% |
+ XC 3D grid: 18.699 18.699 2.0% ||
+ Orthonormalize: 4.357 0.006 0.0% |
+ calc_s_matrix: 0.637 0.637 0.1% |
+ inverse-cholesky: 0.170 0.170 0.0% |
+ projections: 2.568 2.568 0.3% |
+ rotate_psi_s: 0.975 0.975 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 16.556 16.556 1.8% ||
+-------------------------------------------------------------------
+Total: 942.530 100.0%
+
+Memory usage: 576.07 MiB
+Date: Mon May 25 23:30:30 2026
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1/relax.py b/tests/data/gpaw_mgo_test/v_Mg_+1/relax.py
new file mode 100644
index 000000000..7f6a8a188
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_+1/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=400),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=1,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1/relax.traj b/tests/data/gpaw_mgo_test/v_Mg_+1/relax.traj
new file mode 100644
index 000000000..867bc5db4
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_+1/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/v_Mg_+1/relaxed.gpw.gz
new file mode 100644
index 000000000..ce2c4d91e
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_+1/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1/structure.cif b/tests/data/gpaw_mgo_test/v_Mg_+1/structure.cif
new file mode 100644
index 000000000..8e3781fe5
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_+1/structure.cif
@@ -0,0 +1,121 @@
+# generated using pymatgen
+data_Mg47O48
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.27315998
+_cell_length_b 10.27315998
+_cell_length_c 10.27315998
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg47O48
+_chemical_formula_sum 'Mg47 O48'
+_cell_volume 885.25120061
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg32 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg33 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg34 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg35 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg36 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg37 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg38 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg39 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg40 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg41 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg42 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg43 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg44 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg45 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg46 1 0.91666667 0.75000000 0.08333333 1.0
+ O O47 1 0.70833333 0.12500000 0.54166667 1.0
+ O O48 1 0.79166667 0.87500000 0.45833333 1.0
+ O O49 1 0.70833333 0.62500000 0.54166667 1.0
+ O O50 1 0.79166667 0.37500000 0.45833333 1.0
+ O O51 1 0.20833333 0.12500000 0.54166667 1.0
+ O O52 1 0.87500000 0.12500000 0.37500000 1.0
+ O O53 1 0.29166667 0.87500000 0.45833333 1.0
+ O O54 1 0.95833333 0.87500000 0.29166667 1.0
+ O O55 1 0.62500000 0.87500000 0.12500000 1.0
+ O O56 1 0.20833333 0.62500000 0.54166667 1.0
+ O O57 1 0.87500000 0.62500000 0.37500000 1.0
+ O O58 1 0.29166667 0.37500000 0.45833333 1.0
+ O O59 1 0.95833333 0.37500000 0.29166667 1.0
+ O O60 1 0.62500000 0.37500000 0.12500000 1.0
+ O O61 1 0.37500000 0.12500000 0.37500000 1.0
+ O O62 1 0.04166667 0.12500000 0.20833333 1.0
+ O O63 1 0.70833333 0.12500000 0.04166667 1.0
+ O O64 1 0.45833333 0.87500000 0.29166667 1.0
+ O O65 1 0.12500000 0.87500000 0.12500000 1.0
+ O O66 1 0.79166667 0.87500000 0.95833333 1.0
+ O O67 1 0.37500000 0.62500000 0.37500000 1.0
+ O O68 1 0.04166667 0.62500000 0.20833333 1.0
+ O O69 1 0.70833333 0.62500000 0.04166667 1.0
+ O O70 1 0.45833333 0.37500000 0.29166667 1.0
+ O O71 1 0.12500000 0.37500000 0.12500000 1.0
+ O O72 1 0.79166667 0.37500000 0.95833333 1.0
+ O O73 1 0.54166667 0.12500000 0.20833333 1.0
+ O O74 1 0.20833333 0.12500000 0.04166667 1.0
+ O O75 1 0.87500000 0.12500000 0.87500000 1.0
+ O O76 1 0.29166667 0.87500000 0.95833333 1.0
+ O O77 1 0.95833333 0.87500000 0.79166667 1.0
+ O O78 1 0.62500000 0.87500000 0.62500000 1.0
+ O O79 1 0.54166667 0.62500000 0.20833333 1.0
+ O O80 1 0.20833333 0.62500000 0.04166667 1.0
+ O O81 1 0.87500000 0.62500000 0.87500000 1.0
+ O O82 1 0.29166667 0.37500000 0.95833333 1.0
+ O O83 1 0.95833333 0.37500000 0.79166667 1.0
+ O O84 1 0.62500000 0.37500000 0.62500000 1.0
+ O O85 1 0.37500000 0.12500000 0.87500000 1.0
+ O O86 1 0.04166667 0.12500000 0.70833333 1.0
+ O O87 1 0.45833333 0.87500000 0.79166667 1.0
+ O O88 1 0.12500000 0.87500000 0.62500000 1.0
+ O O89 1 0.37500000 0.62500000 0.87500000 1.0
+ O O90 1 0.04166667 0.62500000 0.70833333 1.0
+ O O91 1 0.45833333 0.37500000 0.79166667 1.0
+ O O92 1 0.12500000 0.37500000 0.62500000 1.0
+ O O93 1 0.54166667 0.12500000 0.70833333 1.0
+ O O94 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/gpaw_output.txt b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/gpaw_output.txt
new file mode 100644
index 000000000..a7a25ca11
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/gpaw_output.txt
@@ -0,0 +1,6957 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon May 25 23:30:33 2026
+Arch: x86_64
+Pid: 24508
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/v_Mg_+1_unrelaxed
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 1
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 400.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -354094.220222 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 4
+
+ ( 1 0 0) ( 0 0 1) ( 0 0 -1) (-1 0 0)
+ ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
+ ( 0 0 1) ( 1 0 0) (-1 0 0) ( 0 0 -1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 400.000 eV
+ Number of coefficients: 16117 (reduced to 8059)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 48*48*48 grid
+ Fine grid: 96*96*96 grid
+ Total Charge: 1.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 96*96*96 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 1.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 204.77 MiB
+ Calculator: 51.42 MiB
+ Density: 7.84 MiB
+ Arrays: 3.69 MiB
+ Localized functions: 2.67 MiB
+ Mixer: 1.48 MiB
+ Hamiltonian: 2.81 MiB
+ Arrays: 2.74 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.06 MiB
+ Wavefunctions: 40.78 MiB
+ Arrays psit_nG: 14.12 MiB
+ Eigensolver: 23.22 MiB
+ Projections: 1.08 MiB
+ Projectors: 0.15 MiB
+ PW-descriptor: 2.20 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 95
+Number of atomic orbitals: 568
+Number of bands in calculation: 459
+Number of valence electrons: 757
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 459 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg Mg Mg
+ O O
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.280483 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.136580 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424387 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856097 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712193 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712193 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856097 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424387 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856097 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712193 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136580 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280483 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856097 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992677 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.424387 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856097 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136580 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.568290 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136580 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.000000 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280483 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712193 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.992677 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.424387 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.704870 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.136580 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.568290 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.848773 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.560967 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.704870 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280483 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280483 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424387 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136580 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856097 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.848773 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856097 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848773 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.280483 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712193 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992677 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000000 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.704870 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136580 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.712193 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.856097 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.848773 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.712193 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.856097 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.712193 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856097 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.712193 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.992677 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.568290 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000000 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.280483 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.712193 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.280483 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.424387 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.280483 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.712193 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424387 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.856097 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424387 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.136580 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.856097 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424387 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.856097 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.424387 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712193 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.280483 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000000 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.712193 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.856097 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:31:13 -530.992390 +0.0000
+iter: 2 23:31:22 -520.740518 -0.39 -1.04 -0.0000
+iter: 3 23:31:31 -489.915902 -0.43 -1.09 -0.0000
+iter: 4 23:31:41 -498.505964 -0.19 -1.33 -0.0000
+iter: 5 23:31:51 -503.804482 -0.76 -1.52 -0.0000
+iter: 6 23:32:01 -490.562206 -1.49 -1.45 -0.0000
+iter: 7 23:32:11 -489.032804 -1.72 -1.94 -0.0000
+iter: 8 23:32:21 -488.223693 -2.10 -2.43 -0.0000
+iter: 9 23:32:30 -488.264464 -3.14 -2.63 -0.0000
+iter: 10 23:32:40 -488.226589c -3.39 -2.62 -0.0000
+iter: 11 23:32:49 -488.225473c -4.60 -2.76 -0.0000
+iter: 12 23:32:59 -488.218084c -4.59 -2.88 -0.0000
+iter: 13 23:33:08 -488.217714c -4.94 -2.89 -0.0000
+iter: 14 23:33:17 -488.219198c -4.87 -2.96 -0.0000
+iter: 15 23:33:26 -488.219324c -5.39 -3.13 -0.0000
+iter: 16 23:33:35 -488.219799c -5.79 -3.16 -0.0000
+iter: 17 23:33:44 -488.221009c -5.98 -3.18 -0.0000
+iter: 18 23:33:53 -488.221500c -6.28 -3.26 -0.0000
+iter: 19 23:34:03 -488.221587c -6.17 -3.31 -0.0000
+iter: 20 23:34:11 -488.222000c -5.63 -3.41 -0.0000
+iter: 21 23:34:20 -488.222334c -5.35 -3.72 -0.0000
+iter: 22 23:34:29 -488.222327c -6.55 -4.28c -0.0000
+iter: 23 23:34:38 -488.222230c -6.79 -4.31c -0.0000
+iter: 24 23:34:47 -488.222207c -6.77 -4.51c -0.0000
+iter: 25 23:34:56 -488.222232c -7.84c -4.70c -0.0000
+
+Converged after 25 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +177.130966
+Potential: -18.281359
+External: +0.000000
+XC: -639.449400
+Entropy (-ST): -0.663630
+Local: -7.290625
+SIC: +0.000000
+--------------------------
+Free energy: -488.554047
+Extrapolated: -488.222232
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.54219 1.00000 -67.54219 1.00000
+ 1 -67.54204 1.00000 -67.54204 1.00000
+ 2 -67.52594 1.00000 -67.52594 1.00000
+ 3 -67.51152 1.00000 -67.51152 1.00000
+ 4 -67.51035 1.00000 -67.51035 1.00000
+ 5 -67.50936 1.00000 -67.50936 1.00000
+ 6 -67.50883 1.00000 -67.50883 1.00000
+ 7 -67.50858 1.00000 -67.50858 1.00000
+ 8 -67.50699 1.00000 -67.50699 1.00000
+ 9 -67.50641 1.00000 -67.50641 1.00000
+ 10 -67.50329 1.00000 -67.50329 1.00000
+ 11 -67.50214 1.00000 -67.50214 1.00000
+ 12 -67.50195 1.00000 -67.50195 1.00000
+ 13 -67.50150 1.00000 -67.50150 1.00000
+ 14 -67.50058 1.00000 -67.50058 1.00000
+ 15 -67.50047 1.00000 -67.50047 1.00000
+ 16 -67.49905 1.00000 -67.49905 1.00000
+ 17 -67.49888 1.00000 -67.49888 1.00000
+ 18 -67.49840 1.00000 -67.49840 1.00000
+ 19 -67.49796 1.00000 -67.49796 1.00000
+ 20 -67.49785 1.00000 -67.49785 1.00000
+ 21 -67.49761 1.00000 -67.49761 1.00000
+ 22 -67.49714 1.00000 -67.49714 1.00000
+ 23 -67.49711 1.00000 -67.49711 1.00000
+ 24 -67.49529 1.00000 -67.49529 1.00000
+ 25 -67.49499 1.00000 -67.49499 1.00000
+ 26 -67.49369 1.00000 -67.49369 1.00000
+ 27 -67.49363 1.00000 -67.49363 1.00000
+ 28 -67.47712 1.00000 -67.47712 1.00000
+ 29 -67.45140 1.00000 -67.45140 1.00000
+ 30 -67.45139 1.00000 -67.45139 1.00000
+ 31 -67.45139 1.00000 -67.45139 1.00000
+ 32 -67.45139 1.00000 -67.45139 1.00000
+ 33 -67.44763 1.00000 -67.44763 1.00000
+ 34 -67.44758 1.00000 -67.44758 1.00000
+ 35 -67.28507 1.00000 -67.28507 1.00000
+ 36 -67.28478 1.00000 -67.28478 1.00000
+ 37 -67.28332 1.00000 -67.28332 1.00000
+ 38 -67.28300 1.00000 -67.28300 1.00000
+ 39 -67.28136 1.00000 -67.28136 1.00000
+ 40 -67.28135 1.00000 -67.28135 1.00000
+ 41 -67.27983 1.00000 -67.27983 1.00000
+ 42 -67.27969 1.00000 -67.27969 1.00000
+ 43 -67.26963 1.00000 -67.26963 1.00000
+ 44 -67.26958 1.00000 -67.26958 1.00000
+ 45 -67.26828 1.00000 -67.26828 1.00000
+ 46 -67.26816 1.00000 -67.26816 1.00000
+ 47 -34.34081 1.00000 -34.34081 1.00000
+ 48 -34.33806 1.00000 -34.33806 1.00000
+ 49 -34.33602 1.00000 -34.33602 1.00000
+ 50 -34.33276 1.00000 -34.33276 1.00000
+ 51 -34.32581 1.00000 -34.32581 1.00000
+ 52 -34.32539 1.00000 -34.32539 1.00000
+ 53 -34.32432 1.00000 -34.32432 1.00000
+ 54 -34.32422 1.00000 -34.32422 1.00000
+ 55 -34.32309 1.00000 -34.32309 1.00000
+ 56 -34.31777 1.00000 -34.31777 1.00000
+ 57 -34.31311 1.00000 -34.31311 1.00000
+ 58 -34.31230 1.00000 -34.31230 1.00000
+ 59 -34.31080 1.00000 -34.31080 1.00000
+ 60 -34.31070 1.00000 -34.31070 1.00000
+ 61 -34.30702 1.00000 -34.30702 1.00000
+ 62 -34.30685 1.00000 -34.30685 1.00000
+ 63 -34.30576 1.00000 -34.30576 1.00000
+ 64 -34.30445 1.00000 -34.30445 1.00000
+ 65 -34.30315 1.00000 -34.30315 1.00000
+ 66 -34.30221 1.00000 -34.30221 1.00000
+ 67 -34.30124 1.00000 -34.30124 1.00000
+ 68 -34.30098 1.00000 -34.30098 1.00000
+ 69 -34.29874 1.00000 -34.29874 1.00000
+ 70 -34.29742 1.00000 -34.29742 1.00000
+ 71 -34.29684 1.00000 -34.29684 1.00000
+ 72 -34.29587 1.00000 -34.29587 1.00000
+ 73 -34.29541 1.00000 -34.29541 1.00000
+ 74 -34.29464 1.00000 -34.29464 1.00000
+ 75 -34.29266 1.00000 -34.29266 1.00000
+ 76 -34.29256 1.00000 -34.29256 1.00000
+ 77 -34.29166 1.00000 -34.29166 1.00000
+ 78 -34.29089 1.00000 -34.29089 1.00000
+ 79 -34.29070 1.00000 -34.29070 1.00000
+ 80 -34.28928 1.00000 -34.28928 1.00000
+ 81 -34.28848 1.00000 -34.28848 1.00000
+ 82 -34.28847 1.00000 -34.28847 1.00000
+ 83 -34.28802 1.00000 -34.28802 1.00000
+ 84 -34.28501 1.00000 -34.28501 1.00000
+ 85 -34.28440 1.00000 -34.28440 1.00000
+ 86 -34.28316 1.00000 -34.28316 1.00000
+ 87 -34.28282 1.00000 -34.28282 1.00000
+ 88 -34.28173 1.00000 -34.28173 1.00000
+ 89 -34.28112 1.00000 -34.28112 1.00000
+ 90 -34.27930 1.00000 -34.27930 1.00000
+ 91 -34.27897 1.00000 -34.27897 1.00000
+ 92 -34.27818 1.00000 -34.27818 1.00000
+ 93 -34.27754 1.00000 -34.27754 1.00000
+ 94 -34.27689 1.00000 -34.27689 1.00000
+ 95 -34.27631 1.00000 -34.27631 1.00000
+ 96 -34.27576 1.00000 -34.27576 1.00000
+ 97 -34.27473 1.00000 -34.27473 1.00000
+ 98 -34.27376 1.00000 -34.27376 1.00000
+ 99 -34.27366 1.00000 -34.27366 1.00000
+ 100 -34.27329 1.00000 -34.27329 1.00000
+ 101 -34.27183 1.00000 -34.27183 1.00000
+ 102 -34.27089 1.00000 -34.27089 1.00000
+ 103 -34.27086 1.00000 -34.27086 1.00000
+ 104 -34.27065 1.00000 -34.27065 1.00000
+ 105 -34.26936 1.00000 -34.26936 1.00000
+ 106 -34.26876 1.00000 -34.26876 1.00000
+ 107 -34.26824 1.00000 -34.26824 1.00000
+ 108 -34.26707 1.00000 -34.26707 1.00000
+ 109 -34.26676 1.00000 -34.26676 1.00000
+ 110 -34.26578 1.00000 -34.26578 1.00000
+ 111 -34.26442 1.00000 -34.26442 1.00000
+ 112 -34.26292 1.00000 -34.26292 1.00000
+ 113 -34.26282 1.00000 -34.26282 1.00000
+ 114 -34.26180 1.00000 -34.26180 1.00000
+ 115 -34.26163 1.00000 -34.26163 1.00000
+ 116 -34.26048 1.00000 -34.26048 1.00000
+ 117 -34.26041 1.00000 -34.26041 1.00000
+ 118 -34.26014 1.00000 -34.26014 1.00000
+ 119 -34.25930 1.00000 -34.25930 1.00000
+ 120 -34.25791 1.00000 -34.25791 1.00000
+ 121 -34.25789 1.00000 -34.25789 1.00000
+ 122 -34.25783 1.00000 -34.25783 1.00000
+ 123 -34.25516 1.00000 -34.25516 1.00000
+ 124 -34.25505 1.00000 -34.25505 1.00000
+ 125 -34.25502 1.00000 -34.25502 1.00000
+ 126 -34.25454 1.00000 -34.25454 1.00000
+ 127 -34.25399 1.00000 -34.25399 1.00000
+ 128 -34.25356 1.00000 -34.25356 1.00000
+ 129 -34.25187 1.00000 -34.25187 1.00000
+ 130 -34.25146 1.00000 -34.25146 1.00000
+ 131 -34.24886 1.00000 -34.24886 1.00000
+ 132 -34.24128 1.00000 -34.24128 1.00000
+ 133 -34.24021 1.00000 -34.24021 1.00000
+ 134 -34.22940 1.00000 -34.22940 1.00000
+ 135 -34.22850 1.00000 -34.22850 1.00000
+ 136 -34.22808 1.00000 -34.22808 1.00000
+ 137 -34.22606 1.00000 -34.22606 1.00000
+ 138 -34.22512 1.00000 -34.22512 1.00000
+ 139 -34.22512 1.00000 -34.22512 1.00000
+ 140 -34.22506 1.00000 -34.22506 1.00000
+ 141 -34.22469 1.00000 -34.22469 1.00000
+ 142 -34.22367 1.00000 -34.22367 1.00000
+ 143 -34.22162 1.00000 -34.22162 1.00000
+ 144 -34.22158 1.00000 -34.22158 1.00000
+ 145 -34.22132 1.00000 -34.22132 1.00000
+ 146 -34.22095 1.00000 -34.22095 1.00000
+ 147 -34.21923 1.00000 -34.21923 1.00000
+ 148 -34.21908 1.00000 -34.21908 1.00000
+ 149 -34.21874 1.00000 -34.21874 1.00000
+ 150 -34.21867 1.00000 -34.21867 1.00000
+ 151 -34.21578 1.00000 -34.21578 1.00000
+ 152 -34.08850 1.00000 -34.08850 1.00000
+ 153 -34.08296 1.00000 -34.08296 1.00000
+ 154 -34.07931 1.00000 -34.07931 1.00000
+ 155 -34.07586 1.00000 -34.07586 1.00000
+ 156 -34.07502 1.00000 -34.07502 1.00000
+ 157 -34.07472 1.00000 -34.07472 1.00000
+ 158 -34.07167 1.00000 -34.07167 1.00000
+ 159 -34.07156 1.00000 -34.07156 1.00000
+ 160 -34.07108 1.00000 -34.07108 1.00000
+ 161 -34.06592 1.00000 -34.06592 1.00000
+ 162 -34.06457 1.00000 -34.06457 1.00000
+ 163 -34.06356 1.00000 -34.06356 1.00000
+ 164 -34.06323 1.00000 -34.06323 1.00000
+ 165 -34.06293 1.00000 -34.06293 1.00000
+ 166 -34.05915 1.00000 -34.05915 1.00000
+ 167 -34.05825 1.00000 -34.05825 1.00000
+ 168 -34.05698 1.00000 -34.05698 1.00000
+ 169 -34.05171 1.00000 -34.05171 1.00000
+ 170 -34.04948 1.00000 -34.04948 1.00000
+ 171 -34.04838 1.00000 -34.04838 1.00000
+ 172 -34.04763 1.00000 -34.04763 1.00000
+ 173 -34.04732 1.00000 -34.04732 1.00000
+ 174 -34.04352 1.00000 -34.04352 1.00000
+ 175 -34.04307 1.00000 -34.04307 1.00000
+ 176 -34.04088 1.00000 -34.04088 1.00000
+ 177 -34.03927 1.00000 -34.03927 1.00000
+ 178 -34.03921 1.00000 -34.03921 1.00000
+ 179 -34.03904 1.00000 -34.03904 1.00000
+ 180 -34.03792 1.00000 -34.03792 1.00000
+ 181 -34.03776 1.00000 -34.03776 1.00000
+ 182 -34.03676 1.00000 -34.03676 1.00000
+ 183 -34.03448 1.00000 -34.03448 1.00000
+ 184 -34.02857 1.00000 -34.02857 1.00000
+ 185 -34.02829 1.00000 -34.02829 1.00000
+ 186 -34.02445 1.00000 -34.02445 1.00000
+ 187 -34.02417 1.00000 -34.02417 1.00000
+ 188 -12.72836 1.00000 -12.72836 1.00000
+ 189 -12.16187 1.00000 -12.16187 1.00000
+ 190 -12.14484 1.00000 -12.14484 1.00000
+ 191 -12.08568 1.00000 -12.08568 1.00000
+ 192 -12.06773 1.00000 -12.06773 1.00000
+ 193 -12.02820 1.00000 -12.02820 1.00000
+ 194 -12.00474 1.00000 -12.00474 1.00000
+ 195 -11.97672 1.00000 -11.97672 1.00000
+ 196 -11.95268 1.00000 -11.95268 1.00000
+ 197 -11.89238 1.00000 -11.89238 1.00000
+ 198 -11.88444 1.00000 -11.88444 1.00000
+ 199 -11.81135 1.00000 -11.81135 1.00000
+ 200 -11.76577 1.00000 -11.76577 1.00000
+ 201 -11.67993 1.00000 -11.67993 1.00000
+ 202 -11.66548 1.00000 -11.66548 1.00000
+ 203 -11.66061 1.00000 -11.66061 1.00000
+ 204 -11.55752 1.00000 -11.55752 1.00000
+ 205 -11.50663 1.00000 -11.50663 1.00000
+ 206 -11.49090 1.00000 -11.49090 1.00000
+ 207 -11.48753 1.00000 -11.48753 1.00000
+ 208 -11.45596 1.00000 -11.45596 1.00000
+ 209 -11.45200 1.00000 -11.45200 1.00000
+ 210 -11.43840 1.00000 -11.43840 1.00000
+ 211 -11.41440 1.00000 -11.41440 1.00000
+ 212 -11.40950 1.00000 -11.40950 1.00000
+ 213 -11.37726 1.00000 -11.37726 1.00000
+ 214 -11.36324 1.00000 -11.36324 1.00000
+ 215 -11.35585 1.00000 -11.35585 1.00000
+ 216 -11.35272 1.00000 -11.35272 1.00000
+ 217 -11.34177 1.00000 -11.34177 1.00000
+ 218 -11.34143 1.00000 -11.34143 1.00000
+ 219 -11.33946 1.00000 -11.33946 1.00000
+ 220 -11.31326 1.00000 -11.31326 1.00000
+ 221 -11.29183 1.00000 -11.29183 1.00000
+ 222 -11.29002 1.00000 -11.29002 1.00000
+ 223 -11.28627 1.00000 -11.28627 1.00000
+ 224 -11.28402 1.00000 -11.28402 1.00000
+ 225 -11.28202 1.00000 -11.28202 1.00000
+ 226 -11.27846 1.00000 -11.27846 1.00000
+ 227 -11.25690 1.00000 -11.25690 1.00000
+ 228 -11.25451 1.00000 -11.25451 1.00000
+ 229 -11.25256 1.00000 -11.25256 1.00000
+ 230 -11.04102 1.00000 -11.04102 1.00000
+ 231 -10.88126 1.00000 -10.88126 1.00000
+ 232 -10.86739 1.00000 -10.86739 1.00000
+ 233 -10.85212 1.00000 -10.85212 1.00000
+ 234 -10.78119 1.00000 -10.78119 1.00000
+ 235 -10.77421 1.00000 -10.77421 1.00000
+ 236 0.16831 1.00000 0.16831 1.00000
+ 237 0.17016 1.00000 0.17016 1.00000
+ 238 0.17021 1.00000 0.17021 1.00000
+ 239 0.20532 1.00000 0.20532 1.00000
+ 240 0.69842 1.00000 0.69842 1.00000
+ 241 0.69951 1.00000 0.69951 1.00000
+ 242 0.70031 1.00000 0.70031 1.00000
+ 243 0.98921 1.00000 0.98921 1.00000
+ 244 0.98925 1.00000 0.98925 1.00000
+ 245 0.99181 1.00000 0.99181 1.00000
+ 246 0.99626 1.00000 0.99626 1.00000
+ 247 0.99704 1.00000 0.99704 1.00000
+ 248 1.02293 1.00000 1.02293 1.00000
+ 249 1.15386 1.00000 1.15386 1.00000
+ 250 1.17576 1.00000 1.17576 1.00000
+ 251 1.18223 1.00000 1.18223 1.00000
+ 252 1.20980 1.00000 1.20980 1.00000
+ 253 1.22664 1.00000 1.22664 1.00000
+ 254 1.23059 1.00000 1.23059 1.00000
+ 255 1.24616 1.00000 1.24616 1.00000
+ 256 1.26567 1.00000 1.26567 1.00000
+ 257 1.32211 1.00000 1.32211 1.00000
+ 258 1.32275 1.00000 1.32275 1.00000
+ 259 1.32746 1.00000 1.32746 1.00000
+ 260 1.35081 1.00000 1.35081 1.00000
+ 261 1.35590 1.00000 1.35590 1.00000
+ 262 1.37218 1.00000 1.37218 1.00000
+ 263 1.38037 1.00000 1.38037 1.00000
+ 264 1.39725 1.00000 1.39725 1.00000
+ 265 1.49137 1.00000 1.49137 1.00000
+ 266 1.50056 1.00000 1.50056 1.00000
+ 267 1.53189 1.00000 1.53189 1.00000
+ 268 1.54826 1.00000 1.54826 1.00000
+ 269 1.62308 1.00000 1.62308 1.00000
+ 270 1.65388 1.00000 1.65388 1.00000
+ 271 1.70378 1.00000 1.70378 1.00000
+ 272 1.73680 1.00000 1.73680 1.00000
+ 273 1.73992 1.00000 1.73992 1.00000
+ 274 1.83985 1.00000 1.83985 1.00000
+ 275 1.89974 1.00000 1.89974 1.00000
+ 276 1.91280 1.00000 1.91280 1.00000
+ 277 2.00092 1.00000 2.00092 1.00000
+ 278 2.02250 1.00000 2.02250 1.00000
+ 279 2.06302 1.00000 2.06302 1.00000
+ 280 2.09347 1.00000 2.09347 1.00000
+ 281 2.12248 1.00000 2.12248 1.00000
+ 282 2.17726 1.00000 2.17726 1.00000
+ 283 2.17882 1.00000 2.17882 1.00000
+ 284 2.20710 1.00000 2.20710 1.00000
+ 285 2.20891 1.00000 2.20891 1.00000
+ 286 2.24460 1.00000 2.24460 1.00000
+ 287 2.27783 1.00000 2.27783 1.00000
+ 288 2.34191 1.00000 2.34191 1.00000
+ 289 2.35692 1.00000 2.35692 1.00000
+ 290 2.44980 1.00000 2.44980 1.00000
+ 291 2.47492 1.00000 2.47492 1.00000
+ 292 2.58725 1.00000 2.58725 1.00000
+ 293 2.59390 1.00000 2.59390 1.00000
+ 294 2.61894 1.00000 2.61894 1.00000
+ 295 2.73522 1.00000 2.73522 1.00000
+ 296 2.75069 1.00000 2.75069 1.00000
+ 297 2.91924 1.00000 2.91924 1.00000
+ 298 2.94241 1.00000 2.94241 1.00000
+ 299 2.94777 1.00000 2.94777 1.00000
+ 300 2.95253 1.00000 2.95253 1.00000
+ 301 2.96957 1.00000 2.96957 1.00000
+ 302 2.97146 1.00000 2.97146 1.00000
+ 303 3.00724 1.00000 3.00724 1.00000
+ 304 3.01080 1.00000 3.01080 1.00000
+ 305 3.11579 1.00000 3.11579 1.00000
+ 306 3.15095 1.00000 3.15095 1.00000
+ 307 3.45241 1.00000 3.45241 1.00000
+ 308 3.46307 1.00000 3.46307 1.00000
+ 309 3.46455 1.00000 3.46455 1.00000
+ 310 3.47803 1.00000 3.47803 1.00000
+ 311 3.49569 1.00000 3.49569 1.00000
+ 312 3.52278 1.00000 3.52278 1.00000
+ 313 3.52710 1.00000 3.52710 1.00000
+ 314 3.53286 1.00000 3.53286 1.00000
+ 315 3.55473 1.00000 3.55473 1.00000
+ 316 3.58382 1.00000 3.58382 1.00000
+ 317 3.58840 1.00000 3.58840 1.00000
+ 318 3.61200 1.00000 3.61200 1.00000
+ 319 3.65040 1.00000 3.65040 1.00000
+ 320 3.65083 1.00000 3.65083 1.00000
+ 321 3.66767 1.00000 3.66767 1.00000
+ 322 3.67136 1.00000 3.67136 1.00000
+ 323 3.67730 1.00000 3.67730 1.00000
+ 324 3.69789 1.00000 3.69789 1.00000
+ 325 3.70029 1.00000 3.70029 1.00000
+ 326 3.74631 1.00000 3.74631 1.00000
+ 327 3.74727 1.00000 3.74727 1.00000
+ 328 3.77746 1.00000 3.77746 1.00000
+ 329 3.78965 1.00000 3.78965 1.00000
+ 330 3.79192 1.00000 3.79192 1.00000
+ 331 3.82379 1.00000 3.82379 1.00000
+ 332 3.82980 1.00000 3.82980 1.00000
+ 333 3.83404 1.00000 3.83404 1.00000
+ 334 3.83550 1.00000 3.83550 1.00000
+ 335 3.86699 0.99999 3.86699 0.99999
+ 336 3.88008 0.99999 3.88008 0.99999
+ 337 3.88275 0.99999 3.88275 0.99999
+ 338 3.90623 0.99999 3.90623 0.99999
+ 339 3.91691 0.99999 3.91691 0.99999
+ 340 3.92191 0.99999 3.92191 0.99999
+ 341 3.94333 0.99999 3.94333 0.99999
+ 342 3.96560 0.99998 3.96560 0.99998
+ 343 3.97214 0.99998 3.97214 0.99998
+ 344 3.99043 0.99998 3.99043 0.99998
+ 345 4.00862 0.99997 4.00862 0.99997
+ 346 4.02768 0.99997 4.02768 0.99997
+ 347 4.03145 0.99996 4.03145 0.99996
+ 348 4.04620 0.99996 4.04620 0.99996
+ 349 4.04928 0.99996 4.04928 0.99996
+ 350 4.10666 0.99993 4.10666 0.99993
+ 351 4.10906 0.99992 4.10906 0.99992
+ 352 4.11498 0.99992 4.11498 0.99992
+ 353 4.11930 0.99992 4.11930 0.99992
+ 354 4.12812 0.99991 4.12812 0.99991
+ 355 4.14150 0.99989 4.14150 0.99989
+ 356 4.17181 0.99986 4.17181 0.99986
+ 357 4.20191 0.99981 4.20191 0.99981
+ 358 4.20649 0.99980 4.20649 0.99980
+ 359 4.22455 0.99976 4.22455 0.99976
+ 360 4.24551 0.99970 4.24551 0.99970
+ 361 4.27304 0.99961 4.27304 0.99961
+ 362 4.27913 0.99958 4.27913 0.99958
+ 363 4.32385 0.99935 4.32385 0.99935
+ 364 4.35631 0.99910 4.35631 0.99910
+ 365 4.35814 0.99908 4.35814 0.99908
+ 366 4.37722 0.99889 4.37722 0.99889
+ 367 4.40294 0.99856 4.40294 0.99856
+ 368 4.46470 0.99734 4.46470 0.99734
+ 369 4.46944 0.99721 4.46944 0.99721
+ 370 4.56773 0.99258 4.56773 0.99258
+ 371 4.58233 0.99143 4.58233 0.99143
+ 372 4.58667 0.99105 4.58667 0.99105
+ 373 4.59955 0.98983 4.59955 0.98983
+ 374 4.62902 0.98639 4.62902 0.98639
+ 375 4.90637 0.81905 4.90637 0.81905
+ 376 4.93872 0.76609 4.93872 0.76609
+ 377 4.98516 0.67304 4.98516 0.67304
+ 378 4.99281 0.65601 4.99281 0.65601
+ 379 4.99645 0.64774 4.99645 0.64774
+ 380 9.68131 0.00000 9.68131 0.00000
+ 381 12.07359 0.00000 12.07359 0.00000
+ 382 12.08437 0.00000 12.08437 0.00000
+ 383 12.64743 0.00000 12.64743 0.00000
+ 384 12.66899 0.00000 12.66899 0.00000
+ 385 12.76960 0.00000 12.76960 0.00000
+ 386 12.77025 0.00000 12.77025 0.00000
+ 387 12.77834 0.00000 12.77834 0.00000
+ 388 12.85194 0.00000 12.85194 0.00000
+ 389 12.89890 0.00000 12.89890 0.00000
+ 390 12.92163 0.00000 12.92163 0.00000
+ 391 12.96377 0.00000 12.96377 0.00000
+ 392 13.01088 0.00000 13.01088 0.00000
+ 393 13.25294 0.00000 13.25294 0.00000
+ 394 13.30270 0.00000 13.30270 0.00000
+ 395 13.39938 0.00000 13.39938 0.00000
+ 396 13.49482 0.00000 13.49482 0.00000
+ 397 14.07688 0.00000 14.07688 0.00000
+ 398 14.10013 0.00000 14.10013 0.00000
+ 399 14.11514 0.00000 14.11514 0.00000
+ 400 14.12597 0.00000 14.12597 0.00000
+ 401 14.13495 0.00000 14.13495 0.00000
+ 402 14.13717 0.00000 14.13717 0.00000
+ 403 14.24638 0.00000 14.24638 0.00000
+ 404 14.70611 0.00000 14.70611 0.00000
+ 405 14.70676 0.00000 14.70676 0.00000
+ 406 14.72234 0.00000 14.72234 0.00000
+ 407 14.73602 0.00000 14.73602 0.00000
+ 408 14.74906 0.00000 14.74906 0.00000
+ 409 14.76645 0.00000 14.76645 0.00000
+ 410 14.98711 0.00000 14.98711 0.00000
+ 411 15.02715 0.00000 15.02715 0.00000
+ 412 15.02761 0.00000 15.02761 0.00000
+ 413 15.06993 0.00000 15.06993 0.00000
+ 414 15.07579 0.00000 15.07579 0.00000
+ 415 15.15471 0.00000 15.15471 0.00000
+ 416 15.29192 0.00000 15.29192 0.00000
+ 417 15.30276 0.00000 15.30276 0.00000
+ 418 15.31643 0.00000 15.31643 0.00000
+ 419 15.41111 0.00000 15.41111 0.00000
+ 420 15.45704 0.00000 15.45704 0.00000
+ 421 15.46065 0.00000 15.46065 0.00000
+ 422 15.46532 0.00000 15.46532 0.00000
+ 423 15.47019 0.00000 15.47019 0.00000
+ 424 15.51853 0.00000 15.51853 0.00000
+ 425 15.56271 0.00000 15.56271 0.00000
+ 426 15.56280 0.00000 15.56280 0.00000
+ 427 15.61225 0.00000 15.61225 0.00000
+ 428 15.65184 0.00000 15.65184 0.00000
+ 429 15.69981 0.00000 15.69981 0.00000
+ 430 15.87491 0.00000 15.87491 0.00000
+ 431 16.03550 0.00000 16.03550 0.00000
+ 432 16.04213 0.00000 16.04213 0.00000
+ 433 16.10311 0.00000 16.10311 0.00000
+ 434 16.16215 0.00000 16.16215 0.00000
+ 435 16.18904 0.00000 16.18904 0.00000
+ 436 16.29312 0.00000 16.29312 0.00000
+ 437 16.30387 0.00000 16.30387 0.00000
+ 438 16.32588 0.00000 16.32588 0.00000
+ 439 16.50296 0.00000 16.50296 0.00000
+ 440 16.53403 0.00000 16.53403 0.00000
+ 441 16.55658 0.00000 16.55658 0.00000
+ 442 16.58822 0.00000 16.58822 0.00000
+ 443 16.58862 0.00000 16.58862 0.00000
+ 444 16.60258 0.00000 16.60258 0.00000
+ 445 16.62366 0.00000 16.62366 0.00000
+ 446 16.62792 0.00000 16.62792 0.00000
+ 447 16.64432 0.00000 16.64432 0.00000
+ 448 16.69154 0.00000 16.69154 0.00000
+ 449 16.73113 0.00000 16.73113 0.00000
+ 450 16.74592 0.00000 16.74592 0.00000
+ 451 16.77921 0.00000 16.77921 0.00000
+ 452 16.88498 0.00000 16.88498 0.00000
+ 453 16.96834 0.00000 16.96834 0.00000
+ 454 17.01523 0.00000 17.01523 0.00000
+ 455 17.02721 0.00000 17.02721 0.00000
+ 456 17.08079 0.00000 17.08079 0.00000
+ 457 17.10979 0.00000 17.10979 0.00000
+ 458 17.29479 0.00000 17.29479 0.00000
+
+Fermi level: 5.05736
+
+Gap: 4.685 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.24206 -0.76770 0.19978
+ 1 Mg -0.72493 -0.12254 0.40020
+ 2 Mg -0.48111 0.64546 0.19945
+ 3 Mg 0.01983 0.00335 -0.01095
+ 4 Mg 0.02005 0.00941 0.03964
+ 5 Mg -0.04117 0.01676 0.01434
+ 6 Mg 0.73678 -0.11760 0.41415
+ 7 Mg -0.00803 -0.00136 0.00443
+ 8 Mg 0.00000 0.00000 -0.00000
+ 9 Mg -0.02949 -0.03251 0.00656
+ 10 Mg -0.02821 -0.02849 0.02396
+ 11 Mg 0.01598 0.02271 0.00305
+ 12 Mg -0.05119 -0.00865 0.02826
+ 13 Mg -0.00000 0.00000 0.00000
+ 14 Mg -0.00147 0.03759 0.00885
+ 15 Mg 0.00783 0.02159 -0.02231
+ 16 Mg -0.02842 0.02272 0.02540
+ 17 Mg 0.00437 -0.24140 0.81847
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00437 0.24140 -0.81847
+ 20 Mg 0.24991 0.53576 0.61673
+ 21 Mg 0.02786 -0.01556 0.00261
+ 22 Mg -0.02041 -0.00947 -0.03944
+ 23 Mg -0.01123 0.01811 0.01807
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg 0.01123 -0.01811 -0.01807
+ 26 Mg 0.02041 0.00947 0.03944
+ 27 Mg -0.02786 0.01556 -0.00261
+ 28 Mg -0.24991 -0.53576 -0.61673
+ 29 Mg 0.00803 0.00136 -0.00443
+ 30 Mg -0.73678 0.11760 -0.41415
+ 31 Mg 0.02842 -0.02272 -0.02540
+ 32 Mg -0.00783 -0.02159 0.02231
+ 33 Mg 0.00147 -0.03759 -0.00885
+ 34 Mg 0.05119 0.00865 -0.02826
+ 35 Mg -0.01598 -0.02271 -0.00305
+ 36 Mg 0.00000 -0.00000 -0.00000
+ 37 Mg 0.02821 0.02849 -0.02396
+ 38 Mg 0.02949 0.03251 -0.00656
+ 39 Mg 0.72493 0.12254 -0.40020
+ 40 Mg 0.00000 -0.00000 0.00000
+ 41 Mg 0.04117 -0.01676 -0.01434
+ 42 Mg -0.02005 -0.00941 -0.03964
+ 43 Mg -0.01983 -0.00335 0.01095
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.48111 -0.64546 -0.19945
+ 46 Mg 0.24206 0.76770 -0.19978
+ 47 O 0.00521 0.02596 -0.05937
+ 48 O -0.01602 0.00854 -0.05656
+ 49 O -0.00965 -0.03170 -0.05380
+ 50 O -0.01135 -0.00771 -0.00194
+ 51 O 0.01602 -0.00854 0.05656
+ 52 O -0.05989 -0.00232 0.02173
+ 53 O -0.00521 -0.02596 0.05937
+ 54 O -0.09929 -0.11039 0.14672
+ 55 O -0.04853 -0.01601 0.03812
+ 56 O 0.01135 0.00771 0.00194
+ 57 O -0.00193 -0.00957 0.00205
+ 58 O 0.00965 0.03170 0.05380
+ 59 O -0.01674 0.04128 0.02848
+ 60 O -0.00508 0.00838 0.00182
+ 61 O 0.10312 0.01218 0.19052
+ 62 O -0.44574 0.39032 0.94601
+ 63 O -0.19913 0.05994 0.01802
+ 64 O 0.05835 -0.01522 0.02428
+ 65 O 0.46265 -0.86207 0.57410
+ 66 O -0.90728 -0.61902 -0.19908
+ 67 O 0.00897 -0.01117 0.01283
+ 68 O -0.00186 -0.05305 0.02787
+ 69 O -0.02149 -0.04774 -0.00738
+ 70 O 0.03169 0.03542 0.04163
+ 71 O 0.00537 0.19021 0.06796
+ 72 O -0.03746 0.04641 -0.00616
+ 73 O 0.04099 -0.00431 0.04278
+ 74 O 0.90728 0.61902 0.19908
+ 75 O -0.46265 0.86207 -0.57410
+ 76 O 0.19913 -0.05994 -0.01802
+ 77 O 0.44574 -0.39032 -0.94601
+ 78 O -0.10312 -0.01218 -0.19052
+ 79 O -0.00602 0.00477 0.01153
+ 80 O 0.03746 -0.04641 0.00616
+ 81 O -0.00537 -0.19021 -0.06796
+ 82 O 0.02149 0.04774 0.00738
+ 83 O 0.00186 0.05305 -0.02787
+ 84 O -0.00897 0.01117 -0.01283
+ 85 O 0.04853 0.01601 -0.03812
+ 86 O 0.09929 0.11039 -0.14672
+ 87 O -0.04099 0.00431 -0.04278
+ 88 O 0.05989 0.00232 -0.02173
+ 89 O 0.00508 -0.00838 -0.00182
+ 90 O 0.01674 -0.04128 -0.02848
+ 91 O 0.00602 -0.00477 -0.01153
+ 92 O 0.00193 0.00957 -0.00205
+ 93 O -0.05835 0.01522 -0.02428
+ 94 O -0.03169 -0.03542 -0.04163
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.283941 0.133740 7.800923 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578646 -2.172352 7.094871 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.143453 5.218664 7.800919 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424103 2.894183 7.088997 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856383 0.144841 7.798636 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712782 0.579066 6.380443 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578815 -2.172281 7.095070 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000115 -1.736500 5.671386 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000421 5.208979 7.798163 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.568693 5.643156 6.380581 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712422 2.894459 7.089197 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856828 3.328132 5.671727 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424366 0.579364 6.380365 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856209 1.013256 4.962089 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712599 1.447392 3.544940 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136642 -1.739930 5.683016 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000062 -0.864792 2.823969 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.571860 5.651217 6.389049 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000398 6.077461 4.962445 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568582 6.511668 3.544013 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280323 3.328514 5.671581 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855936 4.196237 2.835403 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992968 1.013082 4.962971 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.423989 1.447290 3.544540 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.852527 1.873534 2.117936 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136695 -0.868221 2.835598 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.557765 -0.432440 1.411914 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136986 6.077359 4.962045 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568178 6.511495 3.544896 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.000021 6.945387 2.126620 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.281215 4.196619 2.835258 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.711965 4.630291 1.417787 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.993080 1.881595 2.126404 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.424808 2.315772 0.708822 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.715226 -0.432370 1.412114 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.137168 6.945684 2.126541 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.568004 7.379910 0.708349 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.848490 4.630568 1.417987 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.567840 2.306087 0.706066 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.708328 7.391011 0.706061 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280558 -0.144336 4.607102 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280254 7.669580 3.898227 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424249 4.919577 4.607182 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136418 2.604611 3.899007 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855868 -0.144829 4.608758 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.847918 0.289380 3.190430 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856171 7.669087 3.899883 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.847355 8.102001 2.483300 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.279790 8.537469 1.063918 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712031 4.920140 4.607978 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992649 5.354013 3.190148 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000138 2.605174 3.899803 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.704631 3.039431 2.481611 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136507 3.473082 1.063399 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.713666 0.289587 3.192841 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.862464 0.729110 1.785803 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.845929 1.158510 0.354715 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.713027 8.103360 2.481551 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.849487 8.525383 1.071574 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.699232 6.358254 8.149683 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856225 5.353990 3.190303 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.712220 5.787512 1.772687 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.992370 6.221708 0.354352 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.568743 3.039348 2.481799 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000077 3.475679 1.064344 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.567755 1.303024 8.152439 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.281069 0.723472 1.772900 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.725154 1.166497 0.357302 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.273874 -1.000632 7.435410 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.421542 6.366241 8.152270 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.286851 6.795641 6.721182 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.710720 7.235163 5.314144 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424301 5.788338 1.772453 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.856632 6.221727 0.354546 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424310 4.049072 7.442641 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.567983 1.303043 8.152632 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.136606 1.737239 6.734298 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568162 2.170761 5.316682 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.855403 -1.012719 7.443067 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422968 -0.577250 6.023685 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.856682 6.801279 6.734085 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.423531 7.235370 5.316555 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712121 4.051669 7.443586 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.280244 4.485319 6.025374 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.000086 1.736413 6.734532 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568262 2.170738 5.316836 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.711360 -0.578610 6.025434 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.855644 4.485403 6.025186 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:35:12 -488.465929 -3.21 -0.0000
+iter: 2 23:35:20 -488.445050 -4.12 -3.00 -0.0000
+iter: 3 23:35:29 -488.440640c -4.43 -3.25 -0.0000
+iter: 4 23:35:37 -488.437141c -4.37 -3.36 -0.0000
+iter: 5 23:35:46 -488.436782c -4.66 -3.74 -0.0000
+iter: 6 23:35:57 -488.436724c -5.74 -3.96 -0.0000
+iter: 7 23:36:08 -488.436686c -6.34 -4.04c -0.0000
+iter: 8 23:36:16 -488.436648c -6.97 -4.24c -0.0000
+iter: 9 23:36:26 -488.436533c -6.63 -4.31c -0.0000
+iter: 10 23:36:37 -488.436537c -7.15 -4.56c -0.0000
+iter: 11 23:36:48 -488.436543c -8.03c -4.78c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +178.258838
+Potential: -19.352362
+External: +0.000000
+XC: -639.735532
+Entropy (-ST): -0.668515
+Local: -7.273229
+SIC: +0.000000
+--------------------------
+Free energy: -488.770801
+Extrapolated: -488.436543
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.51570 1.00000 -67.51570 1.00000
+ 1 -67.51546 1.00000 -67.51546 1.00000
+ 2 -67.51204 1.00000 -67.51204 1.00000
+ 3 -67.50763 1.00000 -67.50763 1.00000
+ 4 -67.50739 1.00000 -67.50739 1.00000
+ 5 -67.50217 1.00000 -67.50217 1.00000
+ 6 -67.50197 1.00000 -67.50197 1.00000
+ 7 -67.50024 1.00000 -67.50024 1.00000
+ 8 -67.50006 1.00000 -67.50006 1.00000
+ 9 -67.49865 1.00000 -67.49865 1.00000
+ 10 -67.49838 1.00000 -67.49838 1.00000
+ 11 -67.49613 1.00000 -67.49613 1.00000
+ 12 -67.49599 1.00000 -67.49599 1.00000
+ 13 -67.49581 1.00000 -67.49581 1.00000
+ 14 -67.49539 1.00000 -67.49539 1.00000
+ 15 -67.49394 1.00000 -67.49394 1.00000
+ 16 -67.49372 1.00000 -67.49372 1.00000
+ 17 -67.49330 1.00000 -67.49330 1.00000
+ 18 -67.49260 1.00000 -67.49260 1.00000
+ 19 -67.49195 1.00000 -67.49195 1.00000
+ 20 -67.49184 1.00000 -67.49184 1.00000
+ 21 -67.49171 1.00000 -67.49171 1.00000
+ 22 -67.48969 1.00000 -67.48969 1.00000
+ 23 -67.48966 1.00000 -67.48966 1.00000
+ 24 -67.48930 1.00000 -67.48930 1.00000
+ 25 -67.48908 1.00000 -67.48908 1.00000
+ 26 -67.48781 1.00000 -67.48781 1.00000
+ 27 -67.48764 1.00000 -67.48764 1.00000
+ 28 -67.46802 1.00000 -67.46802 1.00000
+ 29 -67.42633 1.00000 -67.42633 1.00000
+ 30 -67.42632 1.00000 -67.42632 1.00000
+ 31 -67.42631 1.00000 -67.42631 1.00000
+ 32 -67.42631 1.00000 -67.42631 1.00000
+ 33 -67.41838 1.00000 -67.41838 1.00000
+ 34 -67.41835 1.00000 -67.41835 1.00000
+ 35 -67.30152 1.00000 -67.30152 1.00000
+ 36 -67.30100 1.00000 -67.30100 1.00000
+ 37 -67.29986 1.00000 -67.29986 1.00000
+ 38 -67.29886 1.00000 -67.29886 1.00000
+ 39 -67.29885 1.00000 -67.29885 1.00000
+ 40 -67.29866 1.00000 -67.29866 1.00000
+ 41 -67.29784 1.00000 -67.29784 1.00000
+ 42 -67.29749 1.00000 -67.29749 1.00000
+ 43 -67.28969 1.00000 -67.28969 1.00000
+ 44 -67.28963 1.00000 -67.28963 1.00000
+ 45 -67.28830 1.00000 -67.28830 1.00000
+ 46 -67.28817 1.00000 -67.28817 1.00000
+ 47 -34.32515 1.00000 -34.32515 1.00000
+ 48 -34.32481 1.00000 -34.32481 1.00000
+ 49 -34.32181 1.00000 -34.32181 1.00000
+ 50 -34.32080 1.00000 -34.32080 1.00000
+ 51 -34.31265 1.00000 -34.31265 1.00000
+ 52 -34.31005 1.00000 -34.31005 1.00000
+ 53 -34.30975 1.00000 -34.30975 1.00000
+ 54 -34.30898 1.00000 -34.30898 1.00000
+ 55 -34.30677 1.00000 -34.30677 1.00000
+ 56 -34.30477 1.00000 -34.30477 1.00000
+ 57 -34.30455 1.00000 -34.30455 1.00000
+ 58 -34.30413 1.00000 -34.30413 1.00000
+ 59 -34.30226 1.00000 -34.30226 1.00000
+ 60 -34.30223 1.00000 -34.30223 1.00000
+ 61 -34.30124 1.00000 -34.30124 1.00000
+ 62 -34.30062 1.00000 -34.30062 1.00000
+ 63 -34.29805 1.00000 -34.29805 1.00000
+ 64 -34.29673 1.00000 -34.29673 1.00000
+ 65 -34.29566 1.00000 -34.29566 1.00000
+ 66 -34.29506 1.00000 -34.29506 1.00000
+ 67 -34.29396 1.00000 -34.29396 1.00000
+ 68 -34.29332 1.00000 -34.29332 1.00000
+ 69 -34.29159 1.00000 -34.29159 1.00000
+ 70 -34.28993 1.00000 -34.28993 1.00000
+ 71 -34.28889 1.00000 -34.28889 1.00000
+ 72 -34.28819 1.00000 -34.28819 1.00000
+ 73 -34.28759 1.00000 -34.28759 1.00000
+ 74 -34.28676 1.00000 -34.28676 1.00000
+ 75 -34.28626 1.00000 -34.28626 1.00000
+ 76 -34.28426 1.00000 -34.28426 1.00000
+ 77 -34.28391 1.00000 -34.28391 1.00000
+ 78 -34.28275 1.00000 -34.28275 1.00000
+ 79 -34.28153 1.00000 -34.28153 1.00000
+ 80 -34.28150 1.00000 -34.28150 1.00000
+ 81 -34.28107 1.00000 -34.28107 1.00000
+ 82 -34.27947 1.00000 -34.27947 1.00000
+ 83 -34.27714 1.00000 -34.27714 1.00000
+ 84 -34.27620 1.00000 -34.27620 1.00000
+ 85 -34.27602 1.00000 -34.27602 1.00000
+ 86 -34.27600 1.00000 -34.27600 1.00000
+ 87 -34.27339 1.00000 -34.27339 1.00000
+ 88 -34.27312 1.00000 -34.27312 1.00000
+ 89 -34.27295 1.00000 -34.27295 1.00000
+ 90 -34.27132 1.00000 -34.27132 1.00000
+ 91 -34.27063 1.00000 -34.27063 1.00000
+ 92 -34.26998 1.00000 -34.26998 1.00000
+ 93 -34.26972 1.00000 -34.26972 1.00000
+ 94 -34.26926 1.00000 -34.26926 1.00000
+ 95 -34.26871 1.00000 -34.26871 1.00000
+ 96 -34.26790 1.00000 -34.26790 1.00000
+ 97 -34.26741 1.00000 -34.26741 1.00000
+ 98 -34.26665 1.00000 -34.26665 1.00000
+ 99 -34.26648 1.00000 -34.26648 1.00000
+ 100 -34.26490 1.00000 -34.26490 1.00000
+ 101 -34.26479 1.00000 -34.26479 1.00000
+ 102 -34.26423 1.00000 -34.26423 1.00000
+ 103 -34.26371 1.00000 -34.26371 1.00000
+ 104 -34.26331 1.00000 -34.26331 1.00000
+ 105 -34.26292 1.00000 -34.26292 1.00000
+ 106 -34.26140 1.00000 -34.26140 1.00000
+ 107 -34.26075 1.00000 -34.26075 1.00000
+ 108 -34.26066 1.00000 -34.26066 1.00000
+ 109 -34.25928 1.00000 -34.25928 1.00000
+ 110 -34.25885 1.00000 -34.25885 1.00000
+ 111 -34.25872 1.00000 -34.25872 1.00000
+ 112 -34.25695 1.00000 -34.25695 1.00000
+ 113 -34.25659 1.00000 -34.25659 1.00000
+ 114 -34.25641 1.00000 -34.25641 1.00000
+ 115 -34.25543 1.00000 -34.25543 1.00000
+ 116 -34.25483 1.00000 -34.25483 1.00000
+ 117 -34.25414 1.00000 -34.25414 1.00000
+ 118 -34.25397 1.00000 -34.25397 1.00000
+ 119 -34.25207 1.00000 -34.25207 1.00000
+ 120 -34.25173 1.00000 -34.25173 1.00000
+ 121 -34.25060 1.00000 -34.25060 1.00000
+ 122 -34.25012 1.00000 -34.25012 1.00000
+ 123 -34.24965 1.00000 -34.24965 1.00000
+ 124 -34.24925 1.00000 -34.24925 1.00000
+ 125 -34.24911 1.00000 -34.24911 1.00000
+ 126 -34.24855 1.00000 -34.24855 1.00000
+ 127 -34.24842 1.00000 -34.24842 1.00000
+ 128 -34.24726 1.00000 -34.24726 1.00000
+ 129 -34.24527 1.00000 -34.24527 1.00000
+ 130 -34.24496 1.00000 -34.24496 1.00000
+ 131 -34.24296 1.00000 -34.24296 1.00000
+ 132 -34.23383 1.00000 -34.23383 1.00000
+ 133 -34.23237 1.00000 -34.23237 1.00000
+ 134 -34.20536 1.00000 -34.20536 1.00000
+ 135 -34.20422 1.00000 -34.20422 1.00000
+ 136 -34.20408 1.00000 -34.20408 1.00000
+ 137 -34.20285 1.00000 -34.20285 1.00000
+ 138 -34.20168 1.00000 -34.20168 1.00000
+ 139 -34.20117 1.00000 -34.20117 1.00000
+ 140 -34.20087 1.00000 -34.20087 1.00000
+ 141 -34.20073 1.00000 -34.20073 1.00000
+ 142 -34.19915 1.00000 -34.19915 1.00000
+ 143 -34.19873 1.00000 -34.19873 1.00000
+ 144 -34.19860 1.00000 -34.19860 1.00000
+ 145 -34.19801 1.00000 -34.19801 1.00000
+ 146 -34.19754 1.00000 -34.19754 1.00000
+ 147 -34.19334 1.00000 -34.19334 1.00000
+ 148 -34.19325 1.00000 -34.19325 1.00000
+ 149 -34.19128 1.00000 -34.19128 1.00000
+ 150 -34.19115 1.00000 -34.19115 1.00000
+ 151 -34.19002 1.00000 -34.19002 1.00000
+ 152 -34.10691 1.00000 -34.10691 1.00000
+ 153 -34.10045 1.00000 -34.10045 1.00000
+ 154 -34.09824 1.00000 -34.09824 1.00000
+ 155 -34.09405 1.00000 -34.09405 1.00000
+ 156 -34.09213 1.00000 -34.09213 1.00000
+ 157 -34.09144 1.00000 -34.09144 1.00000
+ 158 -34.08929 1.00000 -34.08929 1.00000
+ 159 -34.08695 1.00000 -34.08695 1.00000
+ 160 -34.08641 1.00000 -34.08641 1.00000
+ 161 -34.08288 1.00000 -34.08288 1.00000
+ 162 -34.08156 1.00000 -34.08156 1.00000
+ 163 -34.08084 1.00000 -34.08084 1.00000
+ 164 -34.08009 1.00000 -34.08009 1.00000
+ 165 -34.07972 1.00000 -34.07972 1.00000
+ 166 -34.07765 1.00000 -34.07765 1.00000
+ 167 -34.07541 1.00000 -34.07541 1.00000
+ 168 -34.07294 1.00000 -34.07294 1.00000
+ 169 -34.06893 1.00000 -34.06893 1.00000
+ 170 -34.06801 1.00000 -34.06801 1.00000
+ 171 -34.06569 1.00000 -34.06569 1.00000
+ 172 -34.06534 1.00000 -34.06534 1.00000
+ 173 -34.06420 1.00000 -34.06420 1.00000
+ 174 -34.06080 1.00000 -34.06080 1.00000
+ 175 -34.06025 1.00000 -34.06025 1.00000
+ 176 -34.05780 1.00000 -34.05780 1.00000
+ 177 -34.05776 1.00000 -34.05776 1.00000
+ 178 -34.05699 1.00000 -34.05699 1.00000
+ 179 -34.05696 1.00000 -34.05696 1.00000
+ 180 -34.05598 1.00000 -34.05598 1.00000
+ 181 -34.05564 1.00000 -34.05564 1.00000
+ 182 -34.05459 1.00000 -34.05459 1.00000
+ 183 -34.05185 1.00000 -34.05185 1.00000
+ 184 -34.04794 1.00000 -34.04794 1.00000
+ 185 -34.04763 1.00000 -34.04763 1.00000
+ 186 -34.04442 1.00000 -34.04442 1.00000
+ 187 -34.04403 1.00000 -34.04403 1.00000
+ 188 -12.72657 1.00000 -12.72657 1.00000
+ 189 -12.15461 1.00000 -12.15461 1.00000
+ 190 -12.14298 1.00000 -12.14298 1.00000
+ 191 -12.07707 1.00000 -12.07707 1.00000
+ 192 -12.06547 1.00000 -12.06547 1.00000
+ 193 -12.02653 1.00000 -12.02653 1.00000
+ 194 -12.00456 1.00000 -12.00456 1.00000
+ 195 -11.97450 1.00000 -11.97450 1.00000
+ 196 -11.94777 1.00000 -11.94777 1.00000
+ 197 -11.89038 1.00000 -11.89038 1.00000
+ 198 -11.87963 1.00000 -11.87963 1.00000
+ 199 -11.81468 1.00000 -11.81468 1.00000
+ 200 -11.76597 1.00000 -11.76597 1.00000
+ 201 -11.67331 1.00000 -11.67331 1.00000
+ 202 -11.65893 1.00000 -11.65893 1.00000
+ 203 -11.65690 1.00000 -11.65690 1.00000
+ 204 -11.56135 1.00000 -11.56135 1.00000
+ 205 -11.49240 1.00000 -11.49240 1.00000
+ 206 -11.48446 1.00000 -11.48446 1.00000
+ 207 -11.48301 1.00000 -11.48301 1.00000
+ 208 -11.45149 1.00000 -11.45149 1.00000
+ 209 -11.44933 1.00000 -11.44933 1.00000
+ 210 -11.44646 1.00000 -11.44646 1.00000
+ 211 -11.41264 1.00000 -11.41264 1.00000
+ 212 -11.40488 1.00000 -11.40488 1.00000
+ 213 -11.36984 1.00000 -11.36984 1.00000
+ 214 -11.36288 1.00000 -11.36288 1.00000
+ 215 -11.35660 1.00000 -11.35660 1.00000
+ 216 -11.34596 1.00000 -11.34596 1.00000
+ 217 -11.33606 1.00000 -11.33606 1.00000
+ 218 -11.33459 1.00000 -11.33459 1.00000
+ 219 -11.33418 1.00000 -11.33418 1.00000
+ 220 -11.31275 1.00000 -11.31275 1.00000
+ 221 -11.29395 1.00000 -11.29395 1.00000
+ 222 -11.29013 1.00000 -11.29013 1.00000
+ 223 -11.28076 1.00000 -11.28076 1.00000
+ 224 -11.27777 1.00000 -11.27777 1.00000
+ 225 -11.27295 1.00000 -11.27295 1.00000
+ 226 -11.27178 1.00000 -11.27178 1.00000
+ 227 -11.25954 1.00000 -11.25954 1.00000
+ 228 -11.25874 1.00000 -11.25874 1.00000
+ 229 -11.25772 1.00000 -11.25772 1.00000
+ 230 -11.06683 1.00000 -11.06683 1.00000
+ 231 -10.92068 1.00000 -10.92068 1.00000
+ 232 -10.90562 1.00000 -10.90562 1.00000
+ 233 -10.88911 1.00000 -10.88911 1.00000
+ 234 -10.82762 1.00000 -10.82762 1.00000
+ 235 -10.82038 1.00000 -10.82038 1.00000
+ 236 0.16874 1.00000 0.16874 1.00000
+ 237 0.17025 1.00000 0.17025 1.00000
+ 238 0.17049 1.00000 0.17049 1.00000
+ 239 0.21583 1.00000 0.21583 1.00000
+ 240 0.70238 1.00000 0.70238 1.00000
+ 241 0.70365 1.00000 0.70365 1.00000
+ 242 0.70439 1.00000 0.70439 1.00000
+ 243 0.99097 1.00000 0.99097 1.00000
+ 244 0.99270 1.00000 0.99270 1.00000
+ 245 0.99644 1.00000 0.99644 1.00000
+ 246 0.99916 1.00000 0.99916 1.00000
+ 247 1.00241 1.00000 1.00241 1.00000
+ 248 1.03347 1.00000 1.03347 1.00000
+ 249 1.16178 1.00000 1.16178 1.00000
+ 250 1.17964 1.00000 1.17964 1.00000
+ 251 1.18727 1.00000 1.18727 1.00000
+ 252 1.21702 1.00000 1.21702 1.00000
+ 253 1.22619 1.00000 1.22619 1.00000
+ 254 1.23658 1.00000 1.23658 1.00000
+ 255 1.25131 1.00000 1.25131 1.00000
+ 256 1.26833 1.00000 1.26833 1.00000
+ 257 1.32095 1.00000 1.32095 1.00000
+ 258 1.32110 1.00000 1.32110 1.00000
+ 259 1.32367 1.00000 1.32367 1.00000
+ 260 1.35574 1.00000 1.35574 1.00000
+ 261 1.35622 1.00000 1.35622 1.00000
+ 262 1.36963 1.00000 1.36963 1.00000
+ 263 1.37883 1.00000 1.37883 1.00000
+ 264 1.39818 1.00000 1.39818 1.00000
+ 265 1.49349 1.00000 1.49349 1.00000
+ 266 1.49754 1.00000 1.49754 1.00000
+ 267 1.53140 1.00000 1.53140 1.00000
+ 268 1.54339 1.00000 1.54339 1.00000
+ 269 1.61379 1.00000 1.61379 1.00000
+ 270 1.65766 1.00000 1.65766 1.00000
+ 271 1.70906 1.00000 1.70906 1.00000
+ 272 1.74213 1.00000 1.74213 1.00000
+ 273 1.74374 1.00000 1.74374 1.00000
+ 274 1.83093 1.00000 1.83093 1.00000
+ 275 1.90088 1.00000 1.90088 1.00000
+ 276 1.90574 1.00000 1.90574 1.00000
+ 277 2.00804 1.00000 2.00804 1.00000
+ 278 2.02524 1.00000 2.02524 1.00000
+ 279 2.06795 1.00000 2.06795 1.00000
+ 280 2.09172 1.00000 2.09172 1.00000
+ 281 2.12365 1.00000 2.12365 1.00000
+ 282 2.17344 1.00000 2.17344 1.00000
+ 283 2.18155 1.00000 2.18155 1.00000
+ 284 2.20291 1.00000 2.20291 1.00000
+ 285 2.20632 1.00000 2.20632 1.00000
+ 286 2.24351 1.00000 2.24351 1.00000
+ 287 2.26560 1.00000 2.26560 1.00000
+ 288 2.34231 1.00000 2.34231 1.00000
+ 289 2.36134 1.00000 2.36134 1.00000
+ 290 2.44336 1.00000 2.44336 1.00000
+ 291 2.47692 1.00000 2.47692 1.00000
+ 292 2.58071 1.00000 2.58071 1.00000
+ 293 2.59620 1.00000 2.59620 1.00000
+ 294 2.61489 1.00000 2.61489 1.00000
+ 295 2.71695 1.00000 2.71695 1.00000
+ 296 2.73327 1.00000 2.73327 1.00000
+ 297 2.91198 1.00000 2.91198 1.00000
+ 298 2.94516 1.00000 2.94516 1.00000
+ 299 2.95138 1.00000 2.95138 1.00000
+ 300 2.96100 1.00000 2.96100 1.00000
+ 301 2.97173 1.00000 2.97173 1.00000
+ 302 2.97237 1.00000 2.97237 1.00000
+ 303 3.00171 1.00000 3.00171 1.00000
+ 304 3.00479 1.00000 3.00479 1.00000
+ 305 3.11464 1.00000 3.11464 1.00000
+ 306 3.14751 1.00000 3.14751 1.00000
+ 307 3.45858 1.00000 3.45858 1.00000
+ 308 3.46754 1.00000 3.46754 1.00000
+ 309 3.47655 1.00000 3.47655 1.00000
+ 310 3.48425 1.00000 3.48425 1.00000
+ 311 3.50144 1.00000 3.50144 1.00000
+ 312 3.52203 1.00000 3.52203 1.00000
+ 313 3.53137 1.00000 3.53137 1.00000
+ 314 3.53762 1.00000 3.53762 1.00000
+ 315 3.55550 1.00000 3.55550 1.00000
+ 316 3.57965 1.00000 3.57965 1.00000
+ 317 3.58771 1.00000 3.58771 1.00000
+ 318 3.61701 1.00000 3.61701 1.00000
+ 319 3.64986 1.00000 3.64986 1.00000
+ 320 3.65247 1.00000 3.65247 1.00000
+ 321 3.66930 1.00000 3.66930 1.00000
+ 322 3.67024 1.00000 3.67024 1.00000
+ 323 3.67656 1.00000 3.67656 1.00000
+ 324 3.69827 1.00000 3.69827 1.00000
+ 325 3.70627 1.00000 3.70627 1.00000
+ 326 3.74794 1.00000 3.74794 1.00000
+ 327 3.75120 1.00000 3.75120 1.00000
+ 328 3.78712 1.00000 3.78712 1.00000
+ 329 3.79294 1.00000 3.79294 1.00000
+ 330 3.79523 1.00000 3.79523 1.00000
+ 331 3.81994 0.99999 3.81994 0.99999
+ 332 3.83222 0.99999 3.83222 0.99999
+ 333 3.83601 0.99999 3.83601 0.99999
+ 334 3.83727 0.99999 3.83727 0.99999
+ 335 3.86495 0.99999 3.86495 0.99999
+ 336 3.87750 0.99999 3.87750 0.99999
+ 337 3.88353 0.99999 3.88353 0.99999
+ 338 3.91096 0.99999 3.91096 0.99999
+ 339 3.91114 0.99999 3.91114 0.99999
+ 340 3.92523 0.99998 3.92523 0.99998
+ 341 3.95019 0.99998 3.95019 0.99998
+ 342 3.96313 0.99998 3.96313 0.99998
+ 343 3.97598 0.99997 3.97598 0.99997
+ 344 3.98978 0.99997 3.98978 0.99997
+ 345 4.01494 0.99996 4.01494 0.99996
+ 346 4.02512 0.99996 4.02512 0.99996
+ 347 4.03217 0.99995 4.03217 0.99995
+ 348 4.05262 0.99994 4.05262 0.99994
+ 349 4.05424 0.99994 4.05424 0.99994
+ 350 4.08616 0.99992 4.08616 0.99992
+ 351 4.10898 0.99990 4.10898 0.99990
+ 352 4.10947 0.99990 4.10947 0.99990
+ 353 4.11290 0.99990 4.11290 0.99990
+ 354 4.12308 0.99989 4.12308 0.99989
+ 355 4.12777 0.99988 4.12777 0.99988
+ 356 4.17151 0.99982 4.17151 0.99982
+ 357 4.19356 0.99977 4.19356 0.99977
+ 358 4.19667 0.99976 4.19667 0.99976
+ 359 4.21590 0.99971 4.21590 0.99971
+ 360 4.23742 0.99964 4.23742 0.99964
+ 361 4.25710 0.99957 4.25710 0.99957
+ 362 4.27171 0.99950 4.27171 0.99950
+ 363 4.30258 0.99932 4.30258 0.99932
+ 364 4.33924 0.99902 4.33924 0.99902
+ 365 4.34303 0.99898 4.34303 0.99898
+ 366 4.37747 0.99856 4.37747 0.99856
+ 367 4.39925 0.99821 4.39925 0.99821
+ 368 4.44713 0.99711 4.44713 0.99711
+ 369 4.46286 0.99662 4.46286 0.99662
+ 370 4.54532 0.99233 4.54532 0.99233
+ 371 4.57360 0.98985 4.57360 0.98985
+ 372 4.58000 0.98919 4.58000 0.98919
+ 373 4.58095 0.98909 4.58095 0.98909
+ 374 4.61952 0.98403 4.61952 0.98403
+ 375 4.87258 0.83069 4.87258 0.83069
+ 376 4.90765 0.77553 4.90765 0.77553
+ 377 4.96218 0.66698 4.96218 0.66698
+ 378 4.96797 0.65400 4.96797 0.65400
+ 379 4.97245 0.64378 4.97245 0.64378
+ 380 9.68719 0.00000 9.68719 0.00000
+ 381 12.08155 0.00000 12.08155 0.00000
+ 382 12.09486 0.00000 12.09486 0.00000
+ 383 12.66014 0.00000 12.66014 0.00000
+ 384 12.67956 0.00000 12.67956 0.00000
+ 385 12.78278 0.00000 12.78278 0.00000
+ 386 12.78313 0.00000 12.78313 0.00000
+ 387 12.78992 0.00000 12.78992 0.00000
+ 388 12.85486 0.00000 12.85486 0.00000
+ 389 12.91292 0.00000 12.91292 0.00000
+ 390 12.92603 0.00000 12.92603 0.00000
+ 391 12.96789 0.00000 12.96789 0.00000
+ 392 13.01768 0.00000 13.01768 0.00000
+ 393 13.26045 0.00000 13.26045 0.00000
+ 394 13.31554 0.00000 13.31554 0.00000
+ 395 13.39827 0.00000 13.39827 0.00000
+ 396 13.49614 0.00000 13.49614 0.00000
+ 397 14.08743 0.00000 14.08743 0.00000
+ 398 14.11533 0.00000 14.11533 0.00000
+ 399 14.12866 0.00000 14.12866 0.00000
+ 400 14.13877 0.00000 14.13877 0.00000
+ 401 14.14505 0.00000 14.14505 0.00000
+ 402 14.14594 0.00000 14.14594 0.00000
+ 403 14.24031 0.00000 14.24031 0.00000
+ 404 14.72270 0.00000 14.72270 0.00000
+ 405 14.72422 0.00000 14.72422 0.00000
+ 406 14.73462 0.00000 14.73462 0.00000
+ 407 14.74246 0.00000 14.74246 0.00000
+ 408 14.75747 0.00000 14.75747 0.00000
+ 409 14.77432 0.00000 14.77432 0.00000
+ 410 14.99897 0.00000 14.99897 0.00000
+ 411 15.02956 0.00000 15.02956 0.00000
+ 412 15.03629 0.00000 15.03629 0.00000
+ 413 15.07410 0.00000 15.07410 0.00000
+ 414 15.08523 0.00000 15.08523 0.00000
+ 415 15.16220 0.00000 15.16220 0.00000
+ 416 15.29639 0.00000 15.29639 0.00000
+ 417 15.31986 0.00000 15.31986 0.00000
+ 418 15.32631 0.00000 15.32631 0.00000
+ 419 15.42996 0.00000 15.42996 0.00000
+ 420 15.46885 0.00000 15.46885 0.00000
+ 421 15.46930 0.00000 15.46930 0.00000
+ 422 15.48058 0.00000 15.48058 0.00000
+ 423 15.48642 0.00000 15.48642 0.00000
+ 424 15.53314 0.00000 15.53314 0.00000
+ 425 15.56547 0.00000 15.56547 0.00000
+ 426 15.58582 0.00000 15.58582 0.00000
+ 427 15.61201 0.00000 15.61201 0.00000
+ 428 15.65142 0.00000 15.65142 0.00000
+ 429 15.70867 0.00000 15.70867 0.00000
+ 430 15.86860 0.00000 15.86860 0.00000
+ 431 16.05446 0.00000 16.05446 0.00000
+ 432 16.05615 0.00000 16.05615 0.00000
+ 433 16.12471 0.00000 16.12471 0.00000
+ 434 16.17282 0.00000 16.17282 0.00000
+ 435 16.20242 0.00000 16.20242 0.00000
+ 436 16.29620 0.00000 16.29620 0.00000
+ 437 16.30572 0.00000 16.30572 0.00000
+ 438 16.33076 0.00000 16.33076 0.00000
+ 439 16.51783 0.00000 16.51783 0.00000
+ 440 16.51804 0.00000 16.51804 0.00000
+ 441 16.56041 0.00000 16.56041 0.00000
+ 442 16.57812 0.00000 16.57812 0.00000
+ 443 16.60198 0.00000 16.60198 0.00000
+ 444 16.60953 0.00000 16.60953 0.00000
+ 445 16.63864 0.00000 16.63864 0.00000
+ 446 16.64187 0.00000 16.64187 0.00000
+ 447 16.65506 0.00000 16.65506 0.00000
+ 448 16.68218 0.00000 16.68218 0.00000
+ 449 16.72623 0.00000 16.72623 0.00000
+ 450 16.72745 0.00000 16.72745 0.00000
+ 451 16.73473 0.00000 16.73473 0.00000
+ 452 16.87851 0.00000 16.87851 0.00000
+ 453 16.96063 0.00000 16.96063 0.00000
+ 454 16.99616 0.00000 16.99616 0.00000
+ 455 16.99777 0.00000 16.99777 0.00000
+ 456 17.08661 0.00000 17.08661 0.00000
+ 457 17.09197 0.00000 17.09197 0.00000
+ 458 17.10446 0.00000 17.10446 0.00000
+
+Fermi level: 5.03163
+
+Gap: 4.715 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.20147 -0.62684 0.16393
+ 1 Mg -0.58951 -0.09965 0.32544
+ 2 Mg -0.39541 0.52595 0.16559
+ 3 Mg -0.00799 -0.00135 0.00441
+ 4 Mg 0.02737 0.00179 0.02220
+ 5 Mg -0.03212 0.00076 0.01818
+ 6 Mg 0.60014 -0.09463 0.33349
+ 7 Mg -0.00468 -0.00079 0.00258
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.05169 -0.04099 -0.00129
+ 10 Mg -0.03092 -0.01142 0.01662
+ 11 Mg 0.01407 0.02784 0.00428
+ 12 Mg -0.03410 -0.00576 0.01882
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.01710 0.05624 -0.01376
+ 15 Mg 0.00085 0.01201 -0.02651
+ 16 Mg -0.03517 0.02631 0.04924
+ 17 Mg 0.00008 -0.19606 0.66475
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00008 0.19606 -0.66475
+ 20 Mg 0.20347 0.43981 0.50323
+ 21 Mg 0.02542 -0.00757 0.01200
+ 22 Mg -0.00424 0.00212 -0.03497
+ 23 Mg -0.01055 0.02368 0.01787
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.01055 -0.02368 -0.01787
+ 26 Mg 0.00424 -0.00212 0.03497
+ 27 Mg -0.02542 0.00757 -0.01200
+ 28 Mg -0.20347 -0.43981 -0.50323
+ 29 Mg 0.00468 0.00079 -0.00258
+ 30 Mg -0.60014 0.09463 -0.33349
+ 31 Mg 0.03517 -0.02631 -0.04924
+ 32 Mg -0.00085 -0.01201 0.02651
+ 33 Mg 0.01710 -0.05624 0.01376
+ 34 Mg 0.03410 0.00576 -0.01882
+ 35 Mg -0.01407 -0.02784 -0.00428
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.03092 0.01142 -0.01662
+ 38 Mg 0.05169 0.04099 0.00129
+ 39 Mg 0.58951 0.09965 -0.32544
+ 40 Mg -0.00000 0.00000 0.00000
+ 41 Mg 0.03212 -0.00076 -0.01818
+ 42 Mg -0.02737 -0.00179 -0.02220
+ 43 Mg 0.00799 0.00135 -0.00441
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.39541 -0.52595 -0.16559
+ 46 Mg 0.20147 0.62684 -0.16393
+ 47 O 0.01147 0.01694 -0.04130
+ 48 O -0.01384 0.00766 -0.03976
+ 49 O -0.01194 -0.02683 -0.03892
+ 50 O -0.00543 -0.00108 -0.00291
+ 51 O 0.01384 -0.00766 0.03976
+ 52 O -0.04614 -0.00207 0.01127
+ 53 O -0.01147 -0.01694 0.04130
+ 54 O -0.06897 -0.07386 0.09807
+ 55 O -0.03293 -0.01130 0.03238
+ 56 O 0.00543 0.00108 0.00291
+ 57 O -0.00304 -0.01236 0.00052
+ 58 O 0.01194 0.02683 0.03892
+ 59 O -0.01770 0.03550 0.01672
+ 60 O -0.00509 0.01098 0.00397
+ 61 O 0.06530 0.00840 0.12087
+ 62 O -0.38841 0.32883 0.80718
+ 63 O -0.13442 0.03948 0.01421
+ 64 O 0.04423 -0.00752 0.01055
+ 65 O 0.39462 -0.73546 0.48964
+ 66 O -0.77924 -0.52620 -0.16258
+ 67 O 0.00620 -0.00972 0.00826
+ 68 O -0.01215 -0.03926 0.02031
+ 69 O -0.01369 -0.04081 0.00061
+ 70 O 0.01946 0.02810 0.03477
+ 71 O 0.00299 0.12360 0.04326
+ 72 O -0.03285 0.03165 0.00453
+ 73 O 0.02794 -0.00528 0.03197
+ 74 O 0.77924 0.52620 0.16258
+ 75 O -0.39462 0.73546 -0.48964
+ 76 O 0.13442 -0.03948 -0.01421
+ 77 O 0.38841 -0.32883 -0.80718
+ 78 O -0.06530 -0.00840 -0.12087
+ 79 O -0.00058 0.00007 0.00623
+ 80 O 0.03285 -0.03165 -0.00453
+ 81 O -0.00299 -0.12360 -0.04326
+ 82 O 0.01369 0.04081 -0.00061
+ 83 O 0.01215 0.03926 -0.02031
+ 84 O -0.00620 0.00972 -0.00826
+ 85 O 0.03293 0.01130 -0.03238
+ 86 O 0.06897 0.07386 -0.09807
+ 87 O -0.02794 0.00528 -0.03197
+ 88 O 0.04614 0.00207 -0.01127
+ 89 O 0.00509 -0.01098 -0.00397
+ 90 O 0.01770 -0.03550 -0.01672
+ 91 O 0.00058 -0.00007 -0.00623
+ 92 O 0.00304 0.01236 -0.00052
+ 93 O -0.04423 0.00752 -0.01055
+ 94 O -0.01946 -0.02810 -0.03477
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301041 0.080524 7.814839 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.628695 -2.180812 7.122501 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.177019 5.263315 7.814973 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424755 2.894073 7.089357 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858695 0.144999 7.800531 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715510 0.579146 6.381980 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.629766 -2.180316 7.123387 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000514 -1.736568 5.671607 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.004779 5.205515 7.798061 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.571309 5.642174 6.381995 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713615 2.896813 7.089559 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859732 3.327641 5.673330 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.422932 0.584110 6.379220 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856287 1.014281 4.959848 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.715572 1.449617 3.549089 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136653 -1.756575 5.739454 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000073 -0.848146 2.767531 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.589134 5.688552 6.431772 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.002553 6.076813 4.963453 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568956 6.511838 3.541048 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279429 3.330514 5.673095 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855042 4.194236 2.833890 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.993342 1.012913 4.965937 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421834 1.447938 3.543532 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.835252 1.836199 2.075213 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.137094 -0.868154 2.835378 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.506814 -0.424405 1.383598 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.139959 6.075134 4.957896 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568100 6.510470 3.547137 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.001455 6.940641 2.127764 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.284118 4.197110 2.833655 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.710771 4.627938 1.417426 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.995696 1.882577 2.124990 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.429166 2.319236 0.708924 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.765275 -0.423910 1.384484 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139896 6.945605 2.125005 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.565692 7.379751 0.706453 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.849141 4.630678 1.417628 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.601406 2.261436 0.692012 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.725428 7.444227 0.692146 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281524 -0.142893 4.603587 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279080 7.670229 3.894844 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.423240 4.917300 4.603871 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.135952 2.604514 3.898761 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.854694 -0.145478 4.612140 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.843997 0.289205 3.191394 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857137 7.667644 3.903397 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.841486 8.095712 2.491650 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.276987 8.536508 1.066665 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.711566 4.920237 4.608224 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992392 5.352969 3.190194 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.001147 2.607451 3.903113 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.703133 3.042444 2.483037 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136076 3.474009 1.063733 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.719232 0.290302 3.203141 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.895411 0.757015 1.854290 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.834486 1.161873 0.355922 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.716786 8.102716 2.482457 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.816004 8.462981 1.113120 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.633121 6.313605 8.135881 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856753 5.353166 3.191006 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.713239 5.784174 1.774414 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.991203 6.218246 0.354397 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570402 3.041735 2.484750 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000332 3.486208 1.068030 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.564969 1.305718 8.152813 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.283447 0.723026 1.775617 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.791265 1.211146 0.371104 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.240391 -0.938230 7.393865 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.410099 6.362878 8.151062 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.319798 6.767736 6.652694 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.705155 7.234449 5.303844 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424247 5.788348 1.772986 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.859418 6.219033 0.354172 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424055 4.038543 7.438954 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.566816 1.306505 8.152588 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.137626 1.740576 6.732571 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567634 2.171585 5.315979 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.852600 -1.011757 7.440319 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.417100 -0.570962 6.015335 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859061 6.801725 6.731368 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.419610 7.235546 5.315591 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711690 4.050742 7.443252 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.278746 4.482307 6.023948 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.000140 1.736403 6.733999 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568006 2.171782 5.316790 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.707601 -0.577966 6.024528 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853985 4.483016 6.022235 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:37:10 -489.782531 -1.80 -0.0000
+iter: 2 23:37:20 -489.405479 -2.89 -2.38 -0.0000
+iter: 3 23:37:29 -489.047677 -2.61 -2.49 -0.0000
+iter: 4 23:37:38 -489.096033c -3.80 -2.67 -0.0000
+iter: 5 23:37:48 -488.963296c -2.97 -2.69 -0.0000
+iter: 6 23:37:58 -488.990629c -3.11 -3.07 -0.0000
+iter: 7 23:38:08 -488.956855c -3.75 -2.92 -0.0000
+iter: 8 23:38:17 -488.956738c -4.80 -3.36 -0.0000
+iter: 9 23:38:25 -488.956563c -5.58 -3.44 -0.0000
+iter: 10 23:38:34 -488.955455c -5.21 -3.52 +0.0000
+iter: 11 23:38:43 -488.955334c -5.47 -3.81 +0.0000
+iter: 12 23:38:51 -488.955283c -5.86 -3.90 +0.0000
+iter: 13 23:39:00 -488.955198c -6.13 -3.97 +0.0000
+iter: 14 23:39:10 -488.955203c -6.69 -4.22c +0.0000
+iter: 15 23:39:16 -488.955224c -7.50c -4.48c -0.0000
+
+Converged after 15 iterations.
+
+Dipole moment: (-0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +184.874367
+Potential: -24.929990
+External: +0.000000
+XC: -641.280941
+Entropy (-ST): -0.680454
+Local: -7.278434
+SIC: +0.000000
+--------------------------
+Free energy: -489.295451
+Extrapolated: -488.955224
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.51466 1.00000 -67.51466 1.00000
+ 1 -67.51413 1.00000 -67.51413 1.00000
+ 2 -67.50920 1.00000 -67.50920 1.00000
+ 3 -67.50878 1.00000 -67.50878 1.00000
+ 4 -67.47767 1.00000 -67.47767 1.00000
+ 5 -67.47759 1.00000 -67.47759 1.00000
+ 6 -67.47734 1.00000 -67.47734 1.00000
+ 7 -67.47730 1.00000 -67.47730 1.00000
+ 8 -67.46912 1.00000 -67.46912 1.00000
+ 9 -67.46902 1.00000 -67.46902 1.00000
+ 10 -67.46892 1.00000 -67.46892 1.00000
+ 11 -67.46888 1.00000 -67.46888 1.00000
+ 12 -67.46715 1.00000 -67.46715 1.00000
+ 13 -67.46698 1.00000 -67.46698 1.00000
+ 14 -67.46569 1.00000 -67.46569 1.00000
+ 15 -67.46568 1.00000 -67.46568 1.00000
+ 16 -67.46224 1.00000 -67.46224 1.00000
+ 17 -67.46199 1.00000 -67.46199 1.00000
+ 18 -67.46047 1.00000 -67.46047 1.00000
+ 19 -67.46043 1.00000 -67.46043 1.00000
+ 20 -67.45556 1.00000 -67.45556 1.00000
+ 21 -67.45547 1.00000 -67.45547 1.00000
+ 22 -67.44745 1.00000 -67.44745 1.00000
+ 23 -67.44341 1.00000 -67.44341 1.00000
+ 24 -67.44333 1.00000 -67.44333 1.00000
+ 25 -67.43550 1.00000 -67.43550 1.00000
+ 26 -67.43363 1.00000 -67.43363 1.00000
+ 27 -67.39685 1.00000 -67.39685 1.00000
+ 28 -67.39682 1.00000 -67.39682 1.00000
+ 29 -67.38918 1.00000 -67.38918 1.00000
+ 30 -67.38834 1.00000 -67.38834 1.00000
+ 31 -67.38720 1.00000 -67.38720 1.00000
+ 32 -67.38657 1.00000 -67.38657 1.00000
+ 33 -67.38574 1.00000 -67.38574 1.00000
+ 34 -67.38434 1.00000 -67.38434 1.00000
+ 35 -67.38432 1.00000 -67.38432 1.00000
+ 36 -67.38331 1.00000 -67.38331 1.00000
+ 37 -67.38033 1.00000 -67.38033 1.00000
+ 38 -67.38024 1.00000 -67.38024 1.00000
+ 39 -67.37871 1.00000 -67.37871 1.00000
+ 40 -67.37845 1.00000 -67.37845 1.00000
+ 41 -67.28911 1.00000 -67.28911 1.00000
+ 42 -67.28909 1.00000 -67.28909 1.00000
+ 43 -67.28909 1.00000 -67.28909 1.00000
+ 44 -67.28906 1.00000 -67.28906 1.00000
+ 45 -67.26878 1.00000 -67.26878 1.00000
+ 46 -67.26877 1.00000 -67.26877 1.00000
+ 47 -34.31962 1.00000 -34.31962 1.00000
+ 48 -34.31233 1.00000 -34.31233 1.00000
+ 49 -34.30829 1.00000 -34.30829 1.00000
+ 50 -34.30494 1.00000 -34.30494 1.00000
+ 51 -34.30329 1.00000 -34.30329 1.00000
+ 52 -34.29807 1.00000 -34.29807 1.00000
+ 53 -34.29734 1.00000 -34.29734 1.00000
+ 54 -34.29542 1.00000 -34.29542 1.00000
+ 55 -34.29414 1.00000 -34.29414 1.00000
+ 56 -34.29174 1.00000 -34.29174 1.00000
+ 57 -34.28560 1.00000 -34.28560 1.00000
+ 58 -34.28419 1.00000 -34.28419 1.00000
+ 59 -34.27825 1.00000 -34.27825 1.00000
+ 60 -34.27561 1.00000 -34.27561 1.00000
+ 61 -34.27187 1.00000 -34.27187 1.00000
+ 62 -34.27022 1.00000 -34.27022 1.00000
+ 63 -34.26934 1.00000 -34.26934 1.00000
+ 64 -34.26663 1.00000 -34.26663 1.00000
+ 65 -34.26498 1.00000 -34.26498 1.00000
+ 66 -34.26477 1.00000 -34.26477 1.00000
+ 67 -34.26411 1.00000 -34.26411 1.00000
+ 68 -34.26272 1.00000 -34.26272 1.00000
+ 69 -34.26061 1.00000 -34.26061 1.00000
+ 70 -34.25975 1.00000 -34.25975 1.00000
+ 71 -34.25957 1.00000 -34.25957 1.00000
+ 72 -34.25889 1.00000 -34.25889 1.00000
+ 73 -34.25865 1.00000 -34.25865 1.00000
+ 74 -34.25733 1.00000 -34.25733 1.00000
+ 75 -34.25725 1.00000 -34.25725 1.00000
+ 76 -34.25665 1.00000 -34.25665 1.00000
+ 77 -34.25568 1.00000 -34.25568 1.00000
+ 78 -34.25543 1.00000 -34.25543 1.00000
+ 79 -34.25348 1.00000 -34.25348 1.00000
+ 80 -34.25334 1.00000 -34.25334 1.00000
+ 81 -34.25192 1.00000 -34.25192 1.00000
+ 82 -34.25128 1.00000 -34.25128 1.00000
+ 83 -34.25061 1.00000 -34.25061 1.00000
+ 84 -34.24958 1.00000 -34.24958 1.00000
+ 85 -34.24944 1.00000 -34.24944 1.00000
+ 86 -34.24752 1.00000 -34.24752 1.00000
+ 87 -34.24547 1.00000 -34.24547 1.00000
+ 88 -34.24509 1.00000 -34.24509 1.00000
+ 89 -34.24471 1.00000 -34.24471 1.00000
+ 90 -34.24447 1.00000 -34.24447 1.00000
+ 91 -34.24276 1.00000 -34.24276 1.00000
+ 92 -34.24010 1.00000 -34.24010 1.00000
+ 93 -34.23795 1.00000 -34.23795 1.00000
+ 94 -34.23750 1.00000 -34.23750 1.00000
+ 95 -34.23744 1.00000 -34.23744 1.00000
+ 96 -34.23612 1.00000 -34.23612 1.00000
+ 97 -34.23515 1.00000 -34.23515 1.00000
+ 98 -34.23376 1.00000 -34.23376 1.00000
+ 99 -34.23304 1.00000 -34.23304 1.00000
+ 100 -34.23301 1.00000 -34.23301 1.00000
+ 101 -34.23254 1.00000 -34.23254 1.00000
+ 102 -34.23199 1.00000 -34.23199 1.00000
+ 103 -34.23106 1.00000 -34.23106 1.00000
+ 104 -34.22940 1.00000 -34.22940 1.00000
+ 105 -34.22925 1.00000 -34.22925 1.00000
+ 106 -34.22879 1.00000 -34.22879 1.00000
+ 107 -34.22613 1.00000 -34.22613 1.00000
+ 108 -34.22429 1.00000 -34.22429 1.00000
+ 109 -34.22400 1.00000 -34.22400 1.00000
+ 110 -34.22361 1.00000 -34.22361 1.00000
+ 111 -34.22341 1.00000 -34.22341 1.00000
+ 112 -34.22301 1.00000 -34.22301 1.00000
+ 113 -34.22050 1.00000 -34.22050 1.00000
+ 114 -34.22050 1.00000 -34.22050 1.00000
+ 115 -34.21933 1.00000 -34.21933 1.00000
+ 116 -34.21832 1.00000 -34.21832 1.00000
+ 117 -34.21814 1.00000 -34.21814 1.00000
+ 118 -34.21802 1.00000 -34.21802 1.00000
+ 119 -34.21434 1.00000 -34.21434 1.00000
+ 120 -34.21394 1.00000 -34.21394 1.00000
+ 121 -34.21294 1.00000 -34.21294 1.00000
+ 122 -34.21213 1.00000 -34.21213 1.00000
+ 123 -34.21090 1.00000 -34.21090 1.00000
+ 124 -34.20891 1.00000 -34.20891 1.00000
+ 125 -34.20330 1.00000 -34.20330 1.00000
+ 126 -34.20186 1.00000 -34.20186 1.00000
+ 127 -34.20049 1.00000 -34.20049 1.00000
+ 128 -34.19363 1.00000 -34.19363 1.00000
+ 129 -34.19121 1.00000 -34.19121 1.00000
+ 130 -34.19115 1.00000 -34.19115 1.00000
+ 131 -34.18877 1.00000 -34.18877 1.00000
+ 132 -34.18050 1.00000 -34.18050 1.00000
+ 133 -34.18031 1.00000 -34.18031 1.00000
+ 134 -34.17714 1.00000 -34.17714 1.00000
+ 135 -34.17672 1.00000 -34.17672 1.00000
+ 136 -34.17600 1.00000 -34.17600 1.00000
+ 137 -34.17429 1.00000 -34.17429 1.00000
+ 138 -34.17378 1.00000 -34.17378 1.00000
+ 139 -34.17320 1.00000 -34.17320 1.00000
+ 140 -34.17318 1.00000 -34.17318 1.00000
+ 141 -34.17122 1.00000 -34.17122 1.00000
+ 142 -34.17024 1.00000 -34.17024 1.00000
+ 143 -34.17004 1.00000 -34.17004 1.00000
+ 144 -34.16983 1.00000 -34.16983 1.00000
+ 145 -34.16929 1.00000 -34.16929 1.00000
+ 146 -34.16788 1.00000 -34.16788 1.00000
+ 147 -34.16669 1.00000 -34.16669 1.00000
+ 148 -34.16514 1.00000 -34.16514 1.00000
+ 149 -34.16482 1.00000 -34.16482 1.00000
+ 150 -34.15623 1.00000 -34.15623 1.00000
+ 151 -34.15426 1.00000 -34.15426 1.00000
+ 152 -34.15272 1.00000 -34.15272 1.00000
+ 153 -34.15117 1.00000 -34.15117 1.00000
+ 154 -34.14919 1.00000 -34.14919 1.00000
+ 155 -34.14886 1.00000 -34.14886 1.00000
+ 156 -34.14670 1.00000 -34.14670 1.00000
+ 157 -34.14608 1.00000 -34.14608 1.00000
+ 158 -34.14510 1.00000 -34.14510 1.00000
+ 159 -34.14451 1.00000 -34.14451 1.00000
+ 160 -34.14419 1.00000 -34.14419 1.00000
+ 161 -34.14392 1.00000 -34.14392 1.00000
+ 162 -34.14357 1.00000 -34.14357 1.00000
+ 163 -34.14240 1.00000 -34.14240 1.00000
+ 164 -34.13733 1.00000 -34.13733 1.00000
+ 165 -34.13639 1.00000 -34.13639 1.00000
+ 166 -34.13627 1.00000 -34.13627 1.00000
+ 167 -34.13530 1.00000 -34.13530 1.00000
+ 168 -34.13430 1.00000 -34.13430 1.00000
+ 169 -34.13342 1.00000 -34.13342 1.00000
+ 170 -34.07092 1.00000 -34.07092 1.00000
+ 171 -34.06939 1.00000 -34.06939 1.00000
+ 172 -34.06927 1.00000 -34.06927 1.00000
+ 173 -34.06857 1.00000 -34.06857 1.00000
+ 174 -34.06841 1.00000 -34.06841 1.00000
+ 175 -34.06808 1.00000 -34.06808 1.00000
+ 176 -34.06788 1.00000 -34.06788 1.00000
+ 177 -34.06757 1.00000 -34.06757 1.00000
+ 178 -34.05703 1.00000 -34.05703 1.00000
+ 179 -34.05562 1.00000 -34.05562 1.00000
+ 180 -34.05483 1.00000 -34.05483 1.00000
+ 181 -34.05387 1.00000 -34.05387 1.00000
+ 182 -34.05034 1.00000 -34.05034 1.00000
+ 183 -34.04871 1.00000 -34.04871 1.00000
+ 184 -34.04846 1.00000 -34.04846 1.00000
+ 185 -34.04754 1.00000 -34.04754 1.00000
+ 186 -34.03474 1.00000 -34.03474 1.00000
+ 187 -34.03466 1.00000 -34.03466 1.00000
+ 188 -12.72189 1.00000 -12.72189 1.00000
+ 189 -12.14133 1.00000 -12.14133 1.00000
+ 190 -12.12658 1.00000 -12.12658 1.00000
+ 191 -12.06263 1.00000 -12.06263 1.00000
+ 192 -12.04757 1.00000 -12.04757 1.00000
+ 193 -12.02430 1.00000 -12.02430 1.00000
+ 194 -12.01007 1.00000 -12.01007 1.00000
+ 195 -11.97492 1.00000 -11.97492 1.00000
+ 196 -11.93776 1.00000 -11.93776 1.00000
+ 197 -11.88456 1.00000 -11.88456 1.00000
+ 198 -11.85936 1.00000 -11.85936 1.00000
+ 199 -11.83779 1.00000 -11.83779 1.00000
+ 200 -11.76258 1.00000 -11.76258 1.00000
+ 201 -11.65606 1.00000 -11.65606 1.00000
+ 202 -11.65214 1.00000 -11.65214 1.00000
+ 203 -11.63772 1.00000 -11.63772 1.00000
+ 204 -11.58254 1.00000 -11.58254 1.00000
+ 205 -11.49286 1.00000 -11.49286 1.00000
+ 206 -11.48019 1.00000 -11.48019 1.00000
+ 207 -11.46728 1.00000 -11.46728 1.00000
+ 208 -11.44255 1.00000 -11.44255 1.00000
+ 209 -11.42787 1.00000 -11.42787 1.00000
+ 210 -11.42746 1.00000 -11.42746 1.00000
+ 211 -11.41812 1.00000 -11.41812 1.00000
+ 212 -11.39460 1.00000 -11.39460 1.00000
+ 213 -11.36443 1.00000 -11.36443 1.00000
+ 214 -11.34281 1.00000 -11.34281 1.00000
+ 215 -11.34219 1.00000 -11.34219 1.00000
+ 216 -11.33126 1.00000 -11.33126 1.00000
+ 217 -11.32544 1.00000 -11.32544 1.00000
+ 218 -11.30790 1.00000 -11.30790 1.00000
+ 219 -11.30050 1.00000 -11.30050 1.00000
+ 220 -11.28676 1.00000 -11.28676 1.00000
+ 221 -11.27755 1.00000 -11.27755 1.00000
+ 222 -11.27703 1.00000 -11.27703 1.00000
+ 223 -11.26587 1.00000 -11.26587 1.00000
+ 224 -11.26338 1.00000 -11.26338 1.00000
+ 225 -11.25769 1.00000 -11.25769 1.00000
+ 226 -11.23998 1.00000 -11.23998 1.00000
+ 227 -11.23419 1.00000 -11.23419 1.00000
+ 228 -11.22468 1.00000 -11.22468 1.00000
+ 229 -11.21311 1.00000 -11.21311 1.00000
+ 230 -11.16960 1.00000 -11.16960 1.00000
+ 231 -11.07006 1.00000 -11.07006 1.00000
+ 232 -11.04937 1.00000 -11.04937 1.00000
+ 233 -11.02705 1.00000 -11.02705 1.00000
+ 234 -11.00733 1.00000 -11.00733 1.00000
+ 235 -10.99925 1.00000 -10.99925 1.00000
+ 236 0.17020 1.00000 0.17020 1.00000
+ 237 0.17078 1.00000 0.17078 1.00000
+ 238 0.17165 1.00000 0.17165 1.00000
+ 239 0.26346 1.00000 0.26346 1.00000
+ 240 0.71795 1.00000 0.71795 1.00000
+ 241 0.72073 1.00000 0.72073 1.00000
+ 242 0.72136 1.00000 0.72136 1.00000
+ 243 0.99260 1.00000 0.99260 1.00000
+ 244 0.99331 1.00000 0.99331 1.00000
+ 245 1.00585 1.00000 1.00585 1.00000
+ 246 1.00605 1.00000 1.00605 1.00000
+ 247 1.04498 1.00000 1.04498 1.00000
+ 248 1.07939 1.00000 1.07939 1.00000
+ 249 1.18168 1.00000 1.18168 1.00000
+ 250 1.19388 1.00000 1.19388 1.00000
+ 251 1.20457 1.00000 1.20457 1.00000
+ 252 1.22475 1.00000 1.22475 1.00000
+ 253 1.25049 1.00000 1.25049 1.00000
+ 254 1.25844 1.00000 1.25844 1.00000
+ 255 1.27053 1.00000 1.27053 1.00000
+ 256 1.27630 1.00000 1.27630 1.00000
+ 257 1.29615 1.00000 1.29615 1.00000
+ 258 1.30824 1.00000 1.30824 1.00000
+ 259 1.31693 1.00000 1.31693 1.00000
+ 260 1.35619 1.00000 1.35619 1.00000
+ 261 1.36676 1.00000 1.36676 1.00000
+ 262 1.37361 1.00000 1.37361 1.00000
+ 263 1.37489 1.00000 1.37489 1.00000
+ 264 1.39996 1.00000 1.39996 1.00000
+ 265 1.48150 1.00000 1.48150 1.00000
+ 266 1.50612 1.00000 1.50612 1.00000
+ 267 1.52728 1.00000 1.52728 1.00000
+ 268 1.53949 1.00000 1.53949 1.00000
+ 269 1.57912 1.00000 1.57912 1.00000
+ 270 1.68052 1.00000 1.68052 1.00000
+ 271 1.73238 1.00000 1.73238 1.00000
+ 272 1.76733 1.00000 1.76733 1.00000
+ 273 1.76872 1.00000 1.76872 1.00000
+ 274 1.79364 1.00000 1.79364 1.00000
+ 275 1.86835 1.00000 1.86835 1.00000
+ 276 1.91078 1.00000 1.91078 1.00000
+ 277 2.03580 1.00000 2.03580 1.00000
+ 278 2.03941 1.00000 2.03941 1.00000
+ 279 2.08383 1.00000 2.08383 1.00000
+ 280 2.08390 1.00000 2.08390 1.00000
+ 281 2.12381 1.00000 2.12381 1.00000
+ 282 2.14710 1.00000 2.14710 1.00000
+ 283 2.18845 1.00000 2.18845 1.00000
+ 284 2.20009 1.00000 2.20009 1.00000
+ 285 2.20165 1.00000 2.20165 1.00000
+ 286 2.23216 1.00000 2.23216 1.00000
+ 287 2.24730 1.00000 2.24730 1.00000
+ 288 2.34554 1.00000 2.34554 1.00000
+ 289 2.37748 1.00000 2.37748 1.00000
+ 290 2.41311 1.00000 2.41311 1.00000
+ 291 2.48538 1.00000 2.48538 1.00000
+ 292 2.55558 1.00000 2.55558 1.00000
+ 293 2.55637 1.00000 2.55637 1.00000
+ 294 2.59899 1.00000 2.59899 1.00000
+ 295 2.60686 1.00000 2.60686 1.00000
+ 296 2.73269 1.00000 2.73269 1.00000
+ 297 2.87602 1.00000 2.87602 1.00000
+ 298 2.95191 1.00000 2.95191 1.00000
+ 299 2.95368 1.00000 2.95368 1.00000
+ 300 2.97621 1.00000 2.97621 1.00000
+ 301 2.97959 1.00000 2.97959 1.00000
+ 302 2.98041 1.00000 2.98041 1.00000
+ 303 2.98539 1.00000 2.98539 1.00000
+ 304 3.01451 1.00000 3.01451 1.00000
+ 305 3.11873 1.00000 3.11873 1.00000
+ 306 3.13207 1.00000 3.13207 1.00000
+ 307 3.47691 1.00000 3.47691 1.00000
+ 308 3.47934 1.00000 3.47934 1.00000
+ 309 3.50769 1.00000 3.50769 1.00000
+ 310 3.50894 1.00000 3.50894 1.00000
+ 311 3.52115 1.00000 3.52115 1.00000
+ 312 3.52548 1.00000 3.52548 1.00000
+ 313 3.53727 1.00000 3.53727 1.00000
+ 314 3.55563 1.00000 3.55563 1.00000
+ 315 3.56061 1.00000 3.56061 1.00000
+ 316 3.56131 1.00000 3.56131 1.00000
+ 317 3.58513 1.00000 3.58513 1.00000
+ 318 3.63508 1.00000 3.63508 1.00000
+ 319 3.64743 1.00000 3.64743 1.00000
+ 320 3.65246 1.00000 3.65246 1.00000
+ 321 3.65584 1.00000 3.65584 1.00000
+ 322 3.67914 1.00000 3.67914 1.00000
+ 323 3.68149 1.00000 3.68149 1.00000
+ 324 3.70453 1.00000 3.70453 1.00000
+ 325 3.72950 0.99999 3.72950 0.99999
+ 326 3.75640 0.99999 3.75640 0.99999
+ 327 3.75894 0.99999 3.75894 0.99999
+ 328 3.76613 0.99999 3.76613 0.99999
+ 329 3.81279 0.99999 3.81279 0.99999
+ 330 3.82158 0.99999 3.82158 0.99999
+ 331 3.83692 0.99999 3.83692 0.99999
+ 332 3.83748 0.99999 3.83748 0.99999
+ 333 3.83950 0.99998 3.83950 0.99998
+ 334 3.83953 0.99998 3.83953 0.99998
+ 335 3.85683 0.99998 3.85683 0.99998
+ 336 3.86197 0.99998 3.86197 0.99998
+ 337 3.88436 0.99998 3.88436 0.99998
+ 338 3.89024 0.99997 3.89024 0.99997
+ 339 3.92688 0.99996 3.92688 0.99996
+ 340 3.92713 0.99996 3.92713 0.99996
+ 341 3.95157 0.99995 3.95157 0.99995
+ 342 3.95857 0.99995 3.95857 0.99995
+ 343 3.98056 0.99994 3.98056 0.99994
+ 344 3.98212 0.99994 3.98212 0.99994
+ 345 4.00893 0.99992 4.00893 0.99992
+ 346 4.02087 0.99991 4.02087 0.99991
+ 347 4.02118 0.99991 4.02118 0.99991
+ 348 4.04239 0.99988 4.04239 0.99988
+ 349 4.07560 0.99984 4.07560 0.99984
+ 350 4.08272 0.99983 4.08272 0.99983
+ 351 4.08446 0.99982 4.08446 0.99982
+ 352 4.11020 0.99977 4.11020 0.99977
+ 353 4.12765 0.99973 4.12765 0.99973
+ 354 4.13201 0.99972 4.13201 0.99972
+ 355 4.13409 0.99971 4.13409 0.99971
+ 356 4.15632 0.99964 4.15632 0.99964
+ 357 4.15752 0.99964 4.15752 0.99964
+ 358 4.18024 0.99954 4.18024 0.99954
+ 359 4.19033 0.99949 4.19033 0.99949
+ 360 4.20337 0.99942 4.20337 0.99942
+ 361 4.20372 0.99942 4.20372 0.99942
+ 362 4.21010 0.99938 4.21010 0.99938
+ 363 4.22401 0.99929 4.22401 0.99929
+ 364 4.30054 0.99848 4.30054 0.99848
+ 365 4.31476 0.99825 4.31476 0.99825
+ 366 4.36242 0.99718 4.36242 0.99718
+ 367 4.40135 0.99584 4.40135 0.99584
+ 368 4.41708 0.99513 4.41708 0.99513
+ 369 4.45902 0.99262 4.45902 0.99262
+ 370 4.49160 0.98980 4.49160 0.98980
+ 371 4.53464 0.98441 4.53464 0.98441
+ 372 4.54113 0.98338 4.54113 0.98338
+ 373 4.54487 0.98275 4.54487 0.98275
+ 374 4.57283 0.97732 4.57283 0.97732
+ 375 4.74023 0.88985 4.74023 0.88985
+ 376 4.79146 0.82877 4.79146 0.82877
+ 377 4.89362 0.63537 4.89362 0.63537
+ 378 4.89381 0.63492 4.89381 0.63492
+ 379 4.89910 0.62258 4.89910 0.62258
+ 380 9.70834 0.00000 9.70834 0.00000
+ 381 12.11067 0.00000 12.11067 0.00000
+ 382 12.13149 0.00000 12.13149 0.00000
+ 383 12.71371 0.00000 12.71371 0.00000
+ 384 12.71867 0.00000 12.71867 0.00000
+ 385 12.83131 0.00000 12.83131 0.00000
+ 386 12.83742 0.00000 12.83742 0.00000
+ 387 12.84175 0.00000 12.84175 0.00000
+ 388 12.86140 0.00000 12.86140 0.00000
+ 389 12.94644 0.00000 12.94644 0.00000
+ 390 12.94701 0.00000 12.94701 0.00000
+ 391 12.97350 0.00000 12.97350 0.00000
+ 392 13.02719 0.00000 13.02719 0.00000
+ 393 13.29398 0.00000 13.29398 0.00000
+ 394 13.36097 0.00000 13.36097 0.00000
+ 395 13.36580 0.00000 13.36580 0.00000
+ 396 13.47579 0.00000 13.47579 0.00000
+ 397 14.12139 0.00000 14.12139 0.00000
+ 398 14.13720 0.00000 14.13720 0.00000
+ 399 14.15656 0.00000 14.15656 0.00000
+ 400 14.16829 0.00000 14.16829 0.00000
+ 401 14.18826 0.00000 14.18826 0.00000
+ 402 14.19713 0.00000 14.19713 0.00000
+ 403 14.24672 0.00000 14.24672 0.00000
+ 404 14.74392 0.00000 14.74392 0.00000
+ 405 14.76170 0.00000 14.76170 0.00000
+ 406 14.77132 0.00000 14.77132 0.00000
+ 407 14.79278 0.00000 14.79278 0.00000
+ 408 14.79648 0.00000 14.79648 0.00000
+ 409 14.80051 0.00000 14.80051 0.00000
+ 410 15.01713 0.00000 15.01713 0.00000
+ 411 15.02388 0.00000 15.02388 0.00000
+ 412 15.07015 0.00000 15.07015 0.00000
+ 413 15.08586 0.00000 15.08586 0.00000
+ 414 15.12671 0.00000 15.12671 0.00000
+ 415 15.15892 0.00000 15.15892 0.00000
+ 416 15.19937 0.00000 15.19937 0.00000
+ 417 15.38359 0.00000 15.38359 0.00000
+ 418 15.40577 0.00000 15.40577 0.00000
+ 419 15.48442 0.00000 15.48442 0.00000
+ 420 15.49090 0.00000 15.49090 0.00000
+ 421 15.51166 0.00000 15.51166 0.00000
+ 422 15.53718 0.00000 15.53718 0.00000
+ 423 15.53983 0.00000 15.53983 0.00000
+ 424 15.59912 0.00000 15.59912 0.00000
+ 425 15.61072 0.00000 15.61072 0.00000
+ 426 15.64707 0.00000 15.64707 0.00000
+ 427 15.66929 0.00000 15.66929 0.00000
+ 428 15.70699 0.00000 15.70699 0.00000
+ 429 15.72123 0.00000 15.72123 0.00000
+ 430 15.74999 0.00000 15.74999 0.00000
+ 431 16.12104 0.00000 16.12104 0.00000
+ 432 16.12967 0.00000 16.12967 0.00000
+ 433 16.20138 0.00000 16.20138 0.00000
+ 434 16.20985 0.00000 16.20985 0.00000
+ 435 16.23229 0.00000 16.23229 0.00000
+ 436 16.28847 0.00000 16.28847 0.00000
+ 437 16.29587 0.00000 16.29587 0.00000
+ 438 16.33724 0.00000 16.33724 0.00000
+ 439 16.55085 0.00000 16.55085 0.00000
+ 440 16.57731 0.00000 16.57731 0.00000
+ 441 16.58179 0.00000 16.58179 0.00000
+ 442 16.62303 0.00000 16.62303 0.00000
+ 443 16.63776 0.00000 16.63776 0.00000
+ 444 16.64008 0.00000 16.64008 0.00000
+ 445 16.67402 0.00000 16.67402 0.00000
+ 446 16.68680 0.00000 16.68680 0.00000
+ 447 16.69305 0.00000 16.69305 0.00000
+ 448 16.69585 0.00000 16.69585 0.00000
+ 449 16.72415 0.00000 16.72415 0.00000
+ 450 16.74106 0.00000 16.74106 0.00000
+ 451 16.79389 0.00000 16.79389 0.00000
+ 452 16.85667 0.00000 16.85667 0.00000
+ 453 17.03550 0.00000 17.03550 0.00000
+ 454 17.03715 0.00000 17.03715 0.00000
+ 455 17.04308 0.00000 17.04308 0.00000
+ 456 17.09452 0.00000 17.09452 0.00000
+ 457 17.13716 0.00000 17.13716 0.00000
+ 458 17.22753 0.00000 17.22753 0.00000
+
+Fermi level: 4.94915
+
+Gap: 4.809 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00190 0.04878 -0.00985
+ 1 Mg 0.05619 0.00950 -0.03102
+ 2 Mg 0.02148 -0.04483 -0.00305
+ 3 Mg -0.11195 -0.01892 0.06180
+ 4 Mg 0.06077 -0.03239 -0.04656
+ 5 Mg -0.00073 -0.06764 0.04125
+ 6 Mg -0.05130 0.01261 -0.04166
+ 7 Mg 0.00608 0.00103 -0.00335
+ 8 Mg 0.00000 -0.00000 -0.00000
+ 9 Mg -0.18307 -0.10878 -0.04179
+ 10 Mg -0.05167 0.05878 -0.01232
+ 11 Mg 0.00089 0.05945 0.02026
+ 12 Mg 0.04081 0.00690 -0.02253
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.10189 0.17607 -0.13066
+ 15 Mg -0.03779 -0.02815 -0.05093
+ 16 Mg -0.08451 0.06355 0.18950
+ 17 Mg -0.01205 0.01924 -0.06333
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg 0.01205 -0.01924 0.06333
+ 20 Mg -0.01704 -0.02546 -0.03865
+ 21 Mg 0.01614 0.02449 0.06288
+ 22 Mg 0.06072 0.05292 -0.02051
+ 23 Mg 0.00126 0.05951 0.02006
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg -0.00126 -0.05951 -0.02006
+ 26 Mg -0.06072 -0.05292 0.02051
+ 27 Mg -0.01614 -0.02449 -0.06288
+ 28 Mg 0.01704 0.02546 0.03865
+ 29 Mg -0.00608 -0.00103 0.00335
+ 30 Mg 0.05130 -0.01261 0.04166
+ 31 Mg 0.08451 -0.06355 -0.18950
+ 32 Mg 0.03779 0.02815 0.05093
+ 33 Mg 0.10189 -0.17607 0.13066
+ 34 Mg -0.04081 -0.00690 0.02253
+ 35 Mg -0.00089 -0.05945 -0.02026
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.05167 -0.05878 0.01232
+ 38 Mg 0.18307 0.10878 0.04179
+ 39 Mg -0.05619 -0.00950 0.03102
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00073 0.06764 -0.04125
+ 42 Mg -0.06077 0.03239 0.04656
+ 43 Mg 0.11195 0.01892 -0.06180
+ 44 Mg 0.00000 -0.00000 0.00000
+ 45 Mg -0.02148 0.04483 0.00305
+ 46 Mg -0.00190 -0.04878 0.00985
+ 47 O 0.01687 0.00775 -0.01289
+ 48 O 0.00891 0.00410 -0.02301
+ 49 O -0.01813 -0.03224 -0.01840
+ 50 O 0.01577 0.02450 -0.00564
+ 51 O -0.00891 -0.00410 0.02301
+ 52 O -0.02236 0.00323 0.00993
+ 53 O -0.01687 -0.00775 0.01289
+ 54 O 0.06441 0.07968 -0.10865
+ 55 O -0.01858 -0.01015 0.01267
+ 56 O -0.01577 -0.02450 0.00564
+ 57 O -0.00025 -0.02134 -0.01594
+ 58 O 0.01813 0.03224 0.01840
+ 59 O -0.04381 0.03880 -0.00133
+ 60 O 0.00767 0.02259 0.01185
+ 61 O -0.09003 -0.00688 -0.16520
+ 62 O -0.10756 0.04574 0.15058
+ 63 O 0.14238 -0.04473 -0.00551
+ 64 O 0.02107 -0.00134 -0.00806
+ 65 O 0.07241 -0.13719 0.08917
+ 66 O -0.16687 -0.09212 0.00092
+ 67 O -0.00075 -0.00945 -0.00425
+ 68 O -0.04279 -0.02886 0.00747
+ 69 O -0.01096 -0.04806 0.03157
+ 70 O -0.00201 0.02883 0.02951
+ 71 O -0.00512 -0.15919 -0.05802
+ 72 O -0.03490 0.01573 0.03541
+ 73 O 0.02455 0.00155 0.00454
+ 74 O 0.16687 0.09212 -0.00092
+ 75 O -0.07241 0.13719 -0.08917
+ 76 O -0.14238 0.04473 0.00551
+ 77 O 0.10756 -0.04574 -0.15058
+ 78 O 0.09003 0.00688 0.16520
+ 79 O 0.01877 -0.01866 -0.01343
+ 80 O 0.03490 -0.01573 -0.03541
+ 81 O 0.00512 0.15919 0.05802
+ 82 O 0.01096 0.04806 -0.03157
+ 83 O 0.04279 0.02886 -0.00747
+ 84 O 0.00075 0.00945 0.00425
+ 85 O 0.01858 0.01015 -0.01267
+ 86 O -0.06441 -0.07968 0.10865
+ 87 O -0.02455 -0.00155 -0.00454
+ 88 O 0.02236 -0.00323 -0.00993
+ 89 O -0.00767 -0.02259 -0.01185
+ 90 O 0.04381 -0.03880 0.00133
+ 91 O -0.01877 0.01866 0.01343
+ 92 O 0.00025 0.02134 0.01594
+ 93 O -0.02107 0.00134 0.00806
+ 94 O 0.00201 -0.02883 -0.02951
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301969 0.078268 7.815472 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.630665 -2.181144 7.123588 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178579 5.265151 7.815713 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.426445 2.893787 7.090290 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859724 0.144529 7.799950 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715675 0.578149 6.382678 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.631859 -2.180580 7.124357 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000447 -1.736557 5.671570 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.007740 5.203704 7.797436 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.572223 5.642988 6.381892 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713695 2.897827 7.089881 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859290 3.327715 5.673086 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.421340 0.586990 6.377218 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.855731 1.013922 4.958967 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.716994 1.450687 3.552134 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136476 -1.757222 5.741676 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000104 -0.847499 2.765308 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.589849 5.690264 6.433590 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.002913 6.077139 4.964442 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568079 6.512630 3.540577 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279399 3.331510 5.673478 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855012 4.193241 2.833507 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992466 1.012120 4.966408 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421473 1.447612 3.542542 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.834537 1.834487 2.073394 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.137027 -0.868165 2.835415 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.504721 -0.424142 1.382628 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.141380 6.074064 4.954851 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568656 6.510828 3.548018 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.003047 6.937761 2.129766 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.283677 4.197036 2.833898 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.710692 4.626924 1.417104 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.996610 1.881763 2.125092 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.432127 2.321047 0.709549 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.767245 -0.423577 1.383397 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140062 6.946602 2.124307 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.564662 7.380222 0.707035 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.850832 4.630964 1.416695 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.602965 2.259600 0.691271 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.726355 7.446483 0.691513 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281823 -0.142692 4.603190 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279149 7.670326 3.894303 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.422915 4.916689 4.603405 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136159 2.604870 3.898664 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.854762 -0.145576 4.612682 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.843439 0.289244 3.191604 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857437 7.667443 3.903795 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.842110 8.096538 2.490511 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.276544 8.536300 1.067008 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.711772 4.919881 4.608321 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992376 5.352595 3.189959 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.001471 2.608061 3.903580 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.702396 3.043193 2.483104 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136168 3.474396 1.063927 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.718213 0.290241 3.201277 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.898848 0.759257 1.860357 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.835949 1.161400 0.355908 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.717316 8.102655 2.482396 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.813056 8.457453 1.116767 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.626947 6.309738 8.135120 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856772 5.352978 3.190984 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.713927 5.783550 1.774625 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.990969 6.217333 0.354866 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570472 3.042302 2.485357 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000271 3.484444 1.067380 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.564291 1.306111 8.153355 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.283955 0.723026 1.775841 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.797439 1.215013 0.371865 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.237443 -0.932703 7.390217 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.411563 6.363351 8.151077 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.323235 6.765494 6.646628 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.706173 7.234510 5.305707 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424521 5.788073 1.772818 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.860095 6.218639 0.353630 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424116 4.040306 7.439605 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.566583 1.307418 8.152119 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.138314 1.741201 6.732360 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567615 2.171773 5.316001 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.852157 -1.011549 7.439976 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.417723 -0.571787 6.016473 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859568 6.801725 6.731144 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.419052 7.235507 5.315381 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711781 4.050355 7.443058 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.278009 4.481558 6.023881 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000134 1.736678 6.734167 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567989 2.172156 5.317026 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.707070 -0.577904 6.024588 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853915 4.482449 6.021628 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:39:31 -488.971052 -3.98 -0.0000
+iter: 2 23:39:38 -488.970656 -4.93 -3.71 -0.0000
+iter: 3 23:39:45 -488.970390c -5.66 -3.76 -0.0000
+iter: 4 23:39:53 -488.969983c -5.37 -3.82 -0.0000
+iter: 5 23:40:01 -488.969968c -5.57 -4.20c -0.0000
+iter: 6 23:40:09 -488.969919c -6.66 -4.36c -0.0000
+iter: 7 23:40:16 -488.969903c -7.26 -4.54c -0.0000
+iter: 8 23:40:23 -488.969901c -7.59c -4.72c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +185.447341
+Potential: -25.372478
+External: +0.000000
+XC: -641.410746
+Entropy (-ST): -0.680644
+Local: -7.293695
+SIC: +0.000000
+--------------------------
+Free energy: -489.310223
+Extrapolated: -488.969901
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.51042 1.00000 -67.51042 1.00000
+ 1 -67.50979 1.00000 -67.50979 1.00000
+ 2 -67.50588 1.00000 -67.50588 1.00000
+ 3 -67.50535 1.00000 -67.50535 1.00000
+ 4 -67.47737 1.00000 -67.47737 1.00000
+ 5 -67.47730 1.00000 -67.47730 1.00000
+ 6 -67.47700 1.00000 -67.47700 1.00000
+ 7 -67.47698 1.00000 -67.47698 1.00000
+ 8 -67.47026 1.00000 -67.47026 1.00000
+ 9 -67.47004 1.00000 -67.47004 1.00000
+ 10 -67.46976 1.00000 -67.46976 1.00000
+ 11 -67.46970 1.00000 -67.46970 1.00000
+ 12 -67.46844 1.00000 -67.46844 1.00000
+ 13 -67.46834 1.00000 -67.46834 1.00000
+ 14 -67.46744 1.00000 -67.46744 1.00000
+ 15 -67.46741 1.00000 -67.46741 1.00000
+ 16 -67.46542 1.00000 -67.46542 1.00000
+ 17 -67.46522 1.00000 -67.46522 1.00000
+ 18 -67.46371 1.00000 -67.46371 1.00000
+ 19 -67.46366 1.00000 -67.46366 1.00000
+ 20 -67.44719 1.00000 -67.44719 1.00000
+ 21 -67.44702 1.00000 -67.44702 1.00000
+ 22 -67.44672 1.00000 -67.44672 1.00000
+ 23 -67.44667 1.00000 -67.44667 1.00000
+ 24 -67.44277 1.00000 -67.44277 1.00000
+ 25 -67.44245 1.00000 -67.44245 1.00000
+ 26 -67.43887 1.00000 -67.43887 1.00000
+ 27 -67.39167 1.00000 -67.39167 1.00000
+ 28 -67.39163 1.00000 -67.39163 1.00000
+ 29 -67.39067 1.00000 -67.39067 1.00000
+ 30 -67.39036 1.00000 -67.39036 1.00000
+ 31 -67.38693 1.00000 -67.38693 1.00000
+ 32 -67.38657 1.00000 -67.38657 1.00000
+ 33 -67.38634 1.00000 -67.38634 1.00000
+ 34 -67.38455 1.00000 -67.38455 1.00000
+ 35 -67.38403 1.00000 -67.38403 1.00000
+ 36 -67.38306 1.00000 -67.38306 1.00000
+ 37 -67.38125 1.00000 -67.38125 1.00000
+ 38 -67.38101 1.00000 -67.38101 1.00000
+ 39 -67.37956 1.00000 -67.37956 1.00000
+ 40 -67.37921 1.00000 -67.37921 1.00000
+ 41 -67.28144 1.00000 -67.28144 1.00000
+ 42 -67.28143 1.00000 -67.28143 1.00000
+ 43 -67.28142 1.00000 -67.28142 1.00000
+ 44 -67.28140 1.00000 -67.28140 1.00000
+ 45 -67.26206 1.00000 -67.26206 1.00000
+ 46 -67.26205 1.00000 -67.26205 1.00000
+ 47 -34.31665 1.00000 -34.31665 1.00000
+ 48 -34.30857 1.00000 -34.30857 1.00000
+ 49 -34.30487 1.00000 -34.30487 1.00000
+ 50 -34.30175 1.00000 -34.30175 1.00000
+ 51 -34.29992 1.00000 -34.29992 1.00000
+ 52 -34.29564 1.00000 -34.29564 1.00000
+ 53 -34.29366 1.00000 -34.29366 1.00000
+ 54 -34.29302 1.00000 -34.29302 1.00000
+ 55 -34.29097 1.00000 -34.29097 1.00000
+ 56 -34.28907 1.00000 -34.28907 1.00000
+ 57 -34.28393 1.00000 -34.28393 1.00000
+ 58 -34.28247 1.00000 -34.28247 1.00000
+ 59 -34.27889 1.00000 -34.27889 1.00000
+ 60 -34.27407 1.00000 -34.27407 1.00000
+ 61 -34.27245 1.00000 -34.27245 1.00000
+ 62 -34.27071 1.00000 -34.27071 1.00000
+ 63 -34.26892 1.00000 -34.26892 1.00000
+ 64 -34.26580 1.00000 -34.26580 1.00000
+ 65 -34.26569 1.00000 -34.26569 1.00000
+ 66 -34.26396 1.00000 -34.26396 1.00000
+ 67 -34.26384 1.00000 -34.26384 1.00000
+ 68 -34.26364 1.00000 -34.26364 1.00000
+ 69 -34.26120 1.00000 -34.26120 1.00000
+ 70 -34.26076 1.00000 -34.26076 1.00000
+ 71 -34.25970 1.00000 -34.25970 1.00000
+ 72 -34.25969 1.00000 -34.25969 1.00000
+ 73 -34.25841 1.00000 -34.25841 1.00000
+ 74 -34.25796 1.00000 -34.25796 1.00000
+ 75 -34.25724 1.00000 -34.25724 1.00000
+ 76 -34.25658 1.00000 -34.25658 1.00000
+ 77 -34.25649 1.00000 -34.25649 1.00000
+ 78 -34.25527 1.00000 -34.25527 1.00000
+ 79 -34.25509 1.00000 -34.25509 1.00000
+ 80 -34.25370 1.00000 -34.25370 1.00000
+ 81 -34.25339 1.00000 -34.25339 1.00000
+ 82 -34.25245 1.00000 -34.25245 1.00000
+ 83 -34.25106 1.00000 -34.25106 1.00000
+ 84 -34.25089 1.00000 -34.25089 1.00000
+ 85 -34.24945 1.00000 -34.24945 1.00000
+ 86 -34.24821 1.00000 -34.24821 1.00000
+ 87 -34.24598 1.00000 -34.24598 1.00000
+ 88 -34.24583 1.00000 -34.24583 1.00000
+ 89 -34.24507 1.00000 -34.24507 1.00000
+ 90 -34.24477 1.00000 -34.24477 1.00000
+ 91 -34.24454 1.00000 -34.24454 1.00000
+ 92 -34.24183 1.00000 -34.24183 1.00000
+ 93 -34.24037 1.00000 -34.24037 1.00000
+ 94 -34.23881 1.00000 -34.23881 1.00000
+ 95 -34.23871 1.00000 -34.23871 1.00000
+ 96 -34.23758 1.00000 -34.23758 1.00000
+ 97 -34.23690 1.00000 -34.23690 1.00000
+ 98 -34.23547 1.00000 -34.23547 1.00000
+ 99 -34.23412 1.00000 -34.23412 1.00000
+ 100 -34.23395 1.00000 -34.23395 1.00000
+ 101 -34.23338 1.00000 -34.23338 1.00000
+ 102 -34.23306 1.00000 -34.23306 1.00000
+ 103 -34.23190 1.00000 -34.23190 1.00000
+ 104 -34.23105 1.00000 -34.23105 1.00000
+ 105 -34.22943 1.00000 -34.22943 1.00000
+ 106 -34.22836 1.00000 -34.22836 1.00000
+ 107 -34.22701 1.00000 -34.22701 1.00000
+ 108 -34.22575 1.00000 -34.22575 1.00000
+ 109 -34.22487 1.00000 -34.22487 1.00000
+ 110 -34.22452 1.00000 -34.22452 1.00000
+ 111 -34.22334 1.00000 -34.22334 1.00000
+ 112 -34.22318 1.00000 -34.22318 1.00000
+ 113 -34.22079 1.00000 -34.22079 1.00000
+ 114 -34.22054 1.00000 -34.22054 1.00000
+ 115 -34.21846 1.00000 -34.21846 1.00000
+ 116 -34.21698 1.00000 -34.21698 1.00000
+ 117 -34.21643 1.00000 -34.21643 1.00000
+ 118 -34.21485 1.00000 -34.21485 1.00000
+ 119 -34.21475 1.00000 -34.21475 1.00000
+ 120 -34.21454 1.00000 -34.21454 1.00000
+ 121 -34.21395 1.00000 -34.21395 1.00000
+ 122 -34.21181 1.00000 -34.21181 1.00000
+ 123 -34.21161 1.00000 -34.21161 1.00000
+ 124 -34.20846 1.00000 -34.20846 1.00000
+ 125 -34.20658 1.00000 -34.20658 1.00000
+ 126 -34.20412 1.00000 -34.20412 1.00000
+ 127 -34.20128 1.00000 -34.20128 1.00000
+ 128 -34.19572 1.00000 -34.19572 1.00000
+ 129 -34.19225 1.00000 -34.19225 1.00000
+ 130 -34.19112 1.00000 -34.19112 1.00000
+ 131 -34.19024 1.00000 -34.19024 1.00000
+ 132 -34.18137 1.00000 -34.18137 1.00000
+ 133 -34.18108 1.00000 -34.18108 1.00000
+ 134 -34.17730 1.00000 -34.17730 1.00000
+ 135 -34.17688 1.00000 -34.17688 1.00000
+ 136 -34.17588 1.00000 -34.17588 1.00000
+ 137 -34.17481 1.00000 -34.17481 1.00000
+ 138 -34.17323 1.00000 -34.17323 1.00000
+ 139 -34.17253 1.00000 -34.17253 1.00000
+ 140 -34.17029 1.00000 -34.17029 1.00000
+ 141 -34.16986 1.00000 -34.16986 1.00000
+ 142 -34.16968 1.00000 -34.16968 1.00000
+ 143 -34.16922 1.00000 -34.16922 1.00000
+ 144 -34.16859 1.00000 -34.16859 1.00000
+ 145 -34.16721 1.00000 -34.16721 1.00000
+ 146 -34.16527 1.00000 -34.16527 1.00000
+ 147 -34.16476 1.00000 -34.16476 1.00000
+ 148 -34.16201 1.00000 -34.16201 1.00000
+ 149 -34.16195 1.00000 -34.16195 1.00000
+ 150 -34.15694 1.00000 -34.15694 1.00000
+ 151 -34.15476 1.00000 -34.15476 1.00000
+ 152 -34.15291 1.00000 -34.15291 1.00000
+ 153 -34.15125 1.00000 -34.15125 1.00000
+ 154 -34.15010 1.00000 -34.15010 1.00000
+ 155 -34.14931 1.00000 -34.14931 1.00000
+ 156 -34.14718 1.00000 -34.14718 1.00000
+ 157 -34.14646 1.00000 -34.14646 1.00000
+ 158 -34.14537 1.00000 -34.14537 1.00000
+ 159 -34.14491 1.00000 -34.14491 1.00000
+ 160 -34.14455 1.00000 -34.14455 1.00000
+ 161 -34.14428 1.00000 -34.14428 1.00000
+ 162 -34.14382 1.00000 -34.14382 1.00000
+ 163 -34.14295 1.00000 -34.14295 1.00000
+ 164 -34.13758 1.00000 -34.13758 1.00000
+ 165 -34.13654 1.00000 -34.13654 1.00000
+ 166 -34.13608 1.00000 -34.13608 1.00000
+ 167 -34.13593 1.00000 -34.13593 1.00000
+ 168 -34.13500 1.00000 -34.13500 1.00000
+ 169 -34.13408 1.00000 -34.13408 1.00000
+ 170 -34.06369 1.00000 -34.06369 1.00000
+ 171 -34.06225 1.00000 -34.06225 1.00000
+ 172 -34.06215 1.00000 -34.06215 1.00000
+ 173 -34.06146 1.00000 -34.06146 1.00000
+ 174 -34.06128 1.00000 -34.06128 1.00000
+ 175 -34.06103 1.00000 -34.06103 1.00000
+ 176 -34.06075 1.00000 -34.06075 1.00000
+ 177 -34.06055 1.00000 -34.06055 1.00000
+ 178 -34.04900 1.00000 -34.04900 1.00000
+ 179 -34.04778 1.00000 -34.04778 1.00000
+ 180 -34.04690 1.00000 -34.04690 1.00000
+ 181 -34.04603 1.00000 -34.04603 1.00000
+ 182 -34.04411 1.00000 -34.04411 1.00000
+ 183 -34.04246 1.00000 -34.04246 1.00000
+ 184 -34.04218 1.00000 -34.04218 1.00000
+ 185 -34.04147 1.00000 -34.04147 1.00000
+ 186 -34.02768 1.00000 -34.02768 1.00000
+ 187 -34.02761 1.00000 -34.02761 1.00000
+ 188 -12.72220 1.00000 -12.72220 1.00000
+ 189 -12.14172 1.00000 -12.14172 1.00000
+ 190 -12.12669 1.00000 -12.12669 1.00000
+ 191 -12.06394 1.00000 -12.06394 1.00000
+ 192 -12.04680 1.00000 -12.04680 1.00000
+ 193 -12.02379 1.00000 -12.02379 1.00000
+ 194 -12.01043 1.00000 -12.01043 1.00000
+ 195 -11.97649 1.00000 -11.97649 1.00000
+ 196 -11.93815 1.00000 -11.93815 1.00000
+ 197 -11.88386 1.00000 -11.88386 1.00000
+ 198 -11.85917 1.00000 -11.85917 1.00000
+ 199 -11.84108 1.00000 -11.84108 1.00000
+ 200 -11.76312 1.00000 -11.76312 1.00000
+ 201 -11.65750 1.00000 -11.65750 1.00000
+ 202 -11.65168 1.00000 -11.65168 1.00000
+ 203 -11.63778 1.00000 -11.63778 1.00000
+ 204 -11.58529 1.00000 -11.58529 1.00000
+ 205 -11.49511 1.00000 -11.49511 1.00000
+ 206 -11.47956 1.00000 -11.47956 1.00000
+ 207 -11.46710 1.00000 -11.46710 1.00000
+ 208 -11.44183 1.00000 -11.44183 1.00000
+ 209 -11.42734 1.00000 -11.42734 1.00000
+ 210 -11.42714 1.00000 -11.42714 1.00000
+ 211 -11.42082 1.00000 -11.42082 1.00000
+ 212 -11.39492 1.00000 -11.39492 1.00000
+ 213 -11.36435 1.00000 -11.36435 1.00000
+ 214 -11.34160 1.00000 -11.34160 1.00000
+ 215 -11.34113 1.00000 -11.34113 1.00000
+ 216 -11.33019 1.00000 -11.33019 1.00000
+ 217 -11.32474 1.00000 -11.32474 1.00000
+ 218 -11.30929 1.00000 -11.30929 1.00000
+ 219 -11.29976 1.00000 -11.29976 1.00000
+ 220 -11.28843 1.00000 -11.28843 1.00000
+ 221 -11.27854 1.00000 -11.27854 1.00000
+ 222 -11.27602 1.00000 -11.27602 1.00000
+ 223 -11.26672 1.00000 -11.26672 1.00000
+ 224 -11.26264 1.00000 -11.26264 1.00000
+ 225 -11.25631 1.00000 -11.25631 1.00000
+ 226 -11.23753 1.00000 -11.23753 1.00000
+ 227 -11.23294 1.00000 -11.23294 1.00000
+ 228 -11.22346 1.00000 -11.22346 1.00000
+ 229 -11.21161 1.00000 -11.21161 1.00000
+ 230 -11.17085 1.00000 -11.17085 1.00000
+ 231 -11.07197 1.00000 -11.07197 1.00000
+ 232 -11.05122 1.00000 -11.05122 1.00000
+ 233 -11.02865 1.00000 -11.02865 1.00000
+ 234 -11.01124 1.00000 -11.01124 1.00000
+ 235 -11.00311 1.00000 -11.00311 1.00000
+ 236 0.17011 1.00000 0.17011 1.00000
+ 237 0.17066 1.00000 0.17066 1.00000
+ 238 0.17157 1.00000 0.17157 1.00000
+ 239 0.26519 1.00000 0.26519 1.00000
+ 240 0.71823 1.00000 0.71823 1.00000
+ 241 0.72129 1.00000 0.72129 1.00000
+ 242 0.72182 1.00000 0.72182 1.00000
+ 243 0.99202 1.00000 0.99202 1.00000
+ 244 0.99270 1.00000 0.99270 1.00000
+ 245 1.00539 1.00000 1.00539 1.00000
+ 246 1.00566 1.00000 1.00566 1.00000
+ 247 1.04548 1.00000 1.04548 1.00000
+ 248 1.08100 1.00000 1.08100 1.00000
+ 249 1.18153 1.00000 1.18153 1.00000
+ 250 1.19523 1.00000 1.19523 1.00000
+ 251 1.20363 1.00000 1.20363 1.00000
+ 252 1.22511 1.00000 1.22511 1.00000
+ 253 1.24980 1.00000 1.24980 1.00000
+ 254 1.25853 1.00000 1.25853 1.00000
+ 255 1.26851 1.00000 1.26851 1.00000
+ 256 1.27787 1.00000 1.27787 1.00000
+ 257 1.29329 1.00000 1.29329 1.00000
+ 258 1.30624 1.00000 1.30624 1.00000
+ 259 1.31719 1.00000 1.31719 1.00000
+ 260 1.35598 1.00000 1.35598 1.00000
+ 261 1.36773 1.00000 1.36773 1.00000
+ 262 1.37356 1.00000 1.37356 1.00000
+ 263 1.37617 1.00000 1.37617 1.00000
+ 264 1.40056 1.00000 1.40056 1.00000
+ 265 1.48110 1.00000 1.48110 1.00000
+ 266 1.50652 1.00000 1.50652 1.00000
+ 267 1.52690 1.00000 1.52690 1.00000
+ 268 1.53958 1.00000 1.53958 1.00000
+ 269 1.57706 1.00000 1.57706 1.00000
+ 270 1.68316 1.00000 1.68316 1.00000
+ 271 1.73249 1.00000 1.73249 1.00000
+ 272 1.76786 1.00000 1.76786 1.00000
+ 273 1.77048 1.00000 1.77048 1.00000
+ 274 1.79252 1.00000 1.79252 1.00000
+ 275 1.86753 1.00000 1.86753 1.00000
+ 276 1.91222 1.00000 1.91222 1.00000
+ 277 2.03593 1.00000 2.03593 1.00000
+ 278 2.04099 1.00000 2.04099 1.00000
+ 279 2.08206 1.00000 2.08206 1.00000
+ 280 2.08372 1.00000 2.08372 1.00000
+ 281 2.12274 1.00000 2.12274 1.00000
+ 282 2.14542 1.00000 2.14542 1.00000
+ 283 2.18771 1.00000 2.18771 1.00000
+ 284 2.20071 1.00000 2.20071 1.00000
+ 285 2.20147 1.00000 2.20147 1.00000
+ 286 2.23210 1.00000 2.23210 1.00000
+ 287 2.24763 1.00000 2.24763 1.00000
+ 288 2.34613 1.00000 2.34613 1.00000
+ 289 2.37755 1.00000 2.37755 1.00000
+ 290 2.41122 1.00000 2.41122 1.00000
+ 291 2.48489 1.00000 2.48489 1.00000
+ 292 2.54789 1.00000 2.54789 1.00000
+ 293 2.55512 1.00000 2.55512 1.00000
+ 294 2.59810 1.00000 2.59810 1.00000
+ 295 2.60748 1.00000 2.60748 1.00000
+ 296 2.73359 1.00000 2.73359 1.00000
+ 297 2.87354 1.00000 2.87354 1.00000
+ 298 2.95261 1.00000 2.95261 1.00000
+ 299 2.95314 1.00000 2.95314 1.00000
+ 300 2.97612 1.00000 2.97612 1.00000
+ 301 2.97916 1.00000 2.97916 1.00000
+ 302 2.97935 1.00000 2.97935 1.00000
+ 303 2.98617 1.00000 2.98617 1.00000
+ 304 3.01583 1.00000 3.01583 1.00000
+ 305 3.11953 1.00000 3.11953 1.00000
+ 306 3.13130 1.00000 3.13130 1.00000
+ 307 3.47622 1.00000 3.47622 1.00000
+ 308 3.47938 1.00000 3.47938 1.00000
+ 309 3.50704 1.00000 3.50704 1.00000
+ 310 3.50799 1.00000 3.50799 1.00000
+ 311 3.52218 1.00000 3.52218 1.00000
+ 312 3.52512 1.00000 3.52512 1.00000
+ 313 3.53717 1.00000 3.53717 1.00000
+ 314 3.55620 1.00000 3.55620 1.00000
+ 315 3.56020 1.00000 3.56020 1.00000
+ 316 3.56063 1.00000 3.56063 1.00000
+ 317 3.58442 1.00000 3.58442 1.00000
+ 318 3.63638 1.00000 3.63638 1.00000
+ 319 3.64822 1.00000 3.64822 1.00000
+ 320 3.65149 1.00000 3.65149 1.00000
+ 321 3.65506 1.00000 3.65506 1.00000
+ 322 3.68010 1.00000 3.68010 1.00000
+ 323 3.68176 1.00000 3.68176 1.00000
+ 324 3.70448 1.00000 3.70448 1.00000
+ 325 3.73003 0.99999 3.73003 0.99999
+ 326 3.75640 0.99999 3.75640 0.99999
+ 327 3.75884 0.99999 3.75884 0.99999
+ 328 3.76470 0.99999 3.76470 0.99999
+ 329 3.81305 0.99999 3.81305 0.99999
+ 330 3.82049 0.99999 3.82049 0.99999
+ 331 3.83685 0.99998 3.83685 0.99998
+ 332 3.83840 0.99998 3.83840 0.99998
+ 333 3.83849 0.99998 3.83849 0.99998
+ 334 3.83955 0.99998 3.83955 0.99998
+ 335 3.85645 0.99998 3.85645 0.99998
+ 336 3.86148 0.99998 3.86148 0.99998
+ 337 3.88555 0.99998 3.88555 0.99998
+ 338 3.89064 0.99997 3.89064 0.99997
+ 339 3.92503 0.99996 3.92503 0.99996
+ 340 3.92739 0.99996 3.92739 0.99996
+ 341 3.95125 0.99995 3.95125 0.99995
+ 342 3.95732 0.99995 3.95732 0.99995
+ 343 3.97914 0.99994 3.97914 0.99994
+ 344 3.98097 0.99994 3.98097 0.99994
+ 345 4.00822 0.99992 4.00822 0.99992
+ 346 4.02002 0.99991 4.02002 0.99991
+ 347 4.02166 0.99990 4.02166 0.99990
+ 348 4.04167 0.99988 4.04167 0.99988
+ 349 4.07654 0.99983 4.07654 0.99983
+ 350 4.08505 0.99982 4.08505 0.99982
+ 351 4.08587 0.99982 4.08587 0.99982
+ 352 4.11374 0.99976 4.11374 0.99976
+ 353 4.12845 0.99972 4.12845 0.99972
+ 354 4.13229 0.99971 4.13229 0.99971
+ 355 4.13613 0.99970 4.13613 0.99970
+ 356 4.15617 0.99963 4.15617 0.99963
+ 357 4.15654 0.99963 4.15654 0.99963
+ 358 4.17940 0.99954 4.17940 0.99954
+ 359 4.18998 0.99948 4.18998 0.99948
+ 360 4.20279 0.99941 4.20279 0.99941
+ 361 4.20412 0.99940 4.20412 0.99940
+ 362 4.21073 0.99936 4.21073 0.99936
+ 363 4.22016 0.99930 4.22016 0.99930
+ 364 4.29887 0.99847 4.29887 0.99847
+ 365 4.31437 0.99821 4.31437 0.99821
+ 366 4.36019 0.99717 4.36019 0.99717
+ 367 4.40304 0.99567 4.40304 0.99567
+ 368 4.41707 0.99502 4.41707 0.99502
+ 369 4.45717 0.99258 4.45717 0.99258
+ 370 4.49132 0.98959 4.49132 0.98959
+ 371 4.53316 0.98426 4.53316 0.98426
+ 372 4.53897 0.98334 4.53897 0.98334
+ 373 4.54532 0.98226 4.54532 0.98226
+ 374 4.57098 0.97719 4.57098 0.97719
+ 375 4.73536 0.89223 4.73536 0.89223
+ 376 4.78765 0.83073 4.78765 0.83073
+ 377 4.89169 0.63424 4.89169 0.63424
+ 378 4.89181 0.63397 4.89181 0.63397
+ 379 4.89698 0.62189 4.89698 0.62189
+ 380 9.70937 0.00000 9.70937 0.00000
+ 381 12.11172 0.00000 12.11172 0.00000
+ 382 12.13244 0.00000 12.13244 0.00000
+ 383 12.71597 0.00000 12.71597 0.00000
+ 384 12.71842 0.00000 12.71842 0.00000
+ 385 12.83587 0.00000 12.83587 0.00000
+ 386 12.83823 0.00000 12.83823 0.00000
+ 387 12.84504 0.00000 12.84504 0.00000
+ 388 12.86049 0.00000 12.86049 0.00000
+ 389 12.94253 0.00000 12.94253 0.00000
+ 390 12.94854 0.00000 12.94854 0.00000
+ 391 12.97651 0.00000 12.97651 0.00000
+ 392 13.02871 0.00000 13.02871 0.00000
+ 393 13.29670 0.00000 13.29670 0.00000
+ 394 13.35613 0.00000 13.35613 0.00000
+ 395 13.36899 0.00000 13.36899 0.00000
+ 396 13.47302 0.00000 13.47302 0.00000
+ 397 14.12211 0.00000 14.12211 0.00000
+ 398 14.13798 0.00000 14.13798 0.00000
+ 399 14.15270 0.00000 14.15270 0.00000
+ 400 14.16732 0.00000 14.16732 0.00000
+ 401 14.19190 0.00000 14.19190 0.00000
+ 402 14.19759 0.00000 14.19759 0.00000
+ 403 14.25498 0.00000 14.25498 0.00000
+ 404 14.74402 0.00000 14.74402 0.00000
+ 405 14.76068 0.00000 14.76068 0.00000
+ 406 14.76915 0.00000 14.76915 0.00000
+ 407 14.79514 0.00000 14.79514 0.00000
+ 408 14.79874 0.00000 14.79874 0.00000
+ 409 14.80545 0.00000 14.80545 0.00000
+ 410 15.01584 0.00000 15.01584 0.00000
+ 411 15.02326 0.00000 15.02326 0.00000
+ 412 15.07334 0.00000 15.07334 0.00000
+ 413 15.09005 0.00000 15.09005 0.00000
+ 414 15.12725 0.00000 15.12725 0.00000
+ 415 15.15644 0.00000 15.15644 0.00000
+ 416 15.18834 0.00000 15.18834 0.00000
+ 417 15.38620 0.00000 15.38620 0.00000
+ 418 15.41231 0.00000 15.41231 0.00000
+ 419 15.48360 0.00000 15.48360 0.00000
+ 420 15.49421 0.00000 15.49421 0.00000
+ 421 15.51120 0.00000 15.51120 0.00000
+ 422 15.54169 0.00000 15.54169 0.00000
+ 423 15.54221 0.00000 15.54221 0.00000
+ 424 15.60116 0.00000 15.60116 0.00000
+ 425 15.61013 0.00000 15.61013 0.00000
+ 426 15.65243 0.00000 15.65243 0.00000
+ 427 15.67315 0.00000 15.67315 0.00000
+ 428 15.71800 0.00000 15.71800 0.00000
+ 429 15.71842 0.00000 15.71842 0.00000
+ 430 15.73747 0.00000 15.73747 0.00000
+ 431 16.12335 0.00000 16.12335 0.00000
+ 432 16.13579 0.00000 16.13579 0.00000
+ 433 16.19923 0.00000 16.19923 0.00000
+ 434 16.21096 0.00000 16.21096 0.00000
+ 435 16.23830 0.00000 16.23830 0.00000
+ 436 16.28791 0.00000 16.28791 0.00000
+ 437 16.29234 0.00000 16.29234 0.00000
+ 438 16.33370 0.00000 16.33370 0.00000
+ 439 16.55233 0.00000 16.55233 0.00000
+ 440 16.58095 0.00000 16.58095 0.00000
+ 441 16.58304 0.00000 16.58304 0.00000
+ 442 16.61926 0.00000 16.61926 0.00000
+ 443 16.63692 0.00000 16.63692 0.00000
+ 444 16.63929 0.00000 16.63929 0.00000
+ 445 16.67398 0.00000 16.67398 0.00000
+ 446 16.68675 0.00000 16.68675 0.00000
+ 447 16.69447 0.00000 16.69447 0.00000
+ 448 16.69799 0.00000 16.69799 0.00000
+ 449 16.73172 0.00000 16.73172 0.00000
+ 450 16.74566 0.00000 16.74566 0.00000
+ 451 16.80307 0.00000 16.80307 0.00000
+ 452 16.84555 0.00000 16.84555 0.00000
+ 453 17.03634 0.00000 17.03634 0.00000
+ 454 17.04559 0.00000 17.04559 0.00000
+ 455 17.04745 0.00000 17.04745 0.00000
+ 456 17.09158 0.00000 17.09158 0.00000
+ 457 17.13549 0.00000 17.13549 0.00000
+ 458 17.24047 0.00000 17.24047 0.00000
+
+Fermi level: 4.94673
+
+Gap: 4.812 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01251 0.07312 -0.01826
+ 1 Mg 0.08016 0.01355 -0.04425
+ 2 Mg 0.03991 -0.06426 -0.01068
+ 3 Mg -0.09304 -0.01573 0.05136
+ 4 Mg 0.05680 -0.02654 -0.04215
+ 5 Mg -0.00181 -0.05848 0.04170
+ 6 Mg -0.07506 0.01645 -0.05061
+ 7 Mg 0.00481 0.00081 -0.00265
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.16984 -0.10122 -0.03744
+ 10 Mg -0.05026 0.04968 -0.01295
+ 11 Mg -0.00417 0.05622 0.02046
+ 12 Mg 0.03332 0.00563 -0.01840
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.09243 0.16140 -0.11801
+ 15 Mg -0.03958 -0.02367 -0.04614
+ 16 Mg -0.07958 0.05906 0.17513
+ 17 Mg -0.00856 0.02770 -0.08733
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.00856 -0.02770 0.08733
+ 20 Mg -0.02388 -0.04283 -0.05637
+ 21 Mg 0.01242 0.01908 0.06114
+ 22 Mg 0.05658 0.04571 -0.02044
+ 23 Mg 0.00478 0.05773 0.01552
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.00478 -0.05773 -0.01552
+ 26 Mg -0.05658 -0.04571 0.02044
+ 27 Mg -0.01242 -0.01908 -0.06114
+ 28 Mg 0.02388 0.04283 0.05637
+ 29 Mg -0.00481 -0.00081 0.00265
+ 30 Mg 0.07506 -0.01645 0.05061
+ 31 Mg 0.07958 -0.05906 -0.17513
+ 32 Mg 0.03958 0.02367 0.04614
+ 33 Mg 0.09243 -0.16140 0.11801
+ 34 Mg -0.03332 -0.00563 0.01840
+ 35 Mg 0.00417 -0.05622 -0.02046
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg 0.05026 -0.04968 0.01295
+ 38 Mg 0.16984 0.10122 0.03744
+ 39 Mg -0.08016 -0.01355 0.04425
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00181 0.05848 -0.04170
+ 42 Mg -0.05680 0.02654 0.04215
+ 43 Mg 0.09304 0.01573 -0.05136
+ 44 Mg 0.00000 -0.00000 -0.00000
+ 45 Mg -0.03991 0.06426 0.01068
+ 46 Mg -0.01251 -0.07312 0.01826
+ 47 O 0.00419 0.01278 -0.02331
+ 48 O 0.01445 0.00504 -0.03362
+ 49 O -0.01675 -0.03207 -0.02235
+ 50 O 0.01118 0.01926 -0.00400
+ 51 O -0.01445 -0.00504 0.03362
+ 52 O -0.02788 0.00044 0.02376
+ 53 O -0.00419 -0.01278 0.02331
+ 54 O 0.06449 0.07838 -0.10426
+ 55 O -0.03350 -0.01082 0.01013
+ 56 O -0.01118 -0.01926 0.00400
+ 57 O 0.00319 -0.01229 -0.01863
+ 58 O 0.01675 0.03207 0.02235
+ 59 O -0.04255 0.03850 0.00506
+ 60 O 0.01391 0.01518 0.00919
+ 61 O -0.08562 -0.00704 -0.15724
+ 62 O -0.07675 0.02721 0.09668
+ 63 O 0.13845 -0.04408 -0.00778
+ 64 O 0.02464 -0.00791 0.00739
+ 65 O 0.04737 -0.09105 0.05794
+ 66 O -0.11153 -0.05904 0.00727
+ 67 O 0.00109 -0.00997 -0.00107
+ 68 O -0.02925 -0.03837 0.00936
+ 69 O -0.01571 -0.04835 0.02710
+ 70 O 0.00200 0.02957 0.03050
+ 71 O -0.00472 -0.15285 -0.05535
+ 72 O -0.03211 0.02800 0.02451
+ 73 O 0.03635 0.00354 0.00558
+ 74 O 0.11153 0.05904 -0.00727
+ 75 O -0.04737 0.09105 -0.05794
+ 76 O -0.13845 0.04408 0.00778
+ 77 O 0.07675 -0.02721 -0.09668
+ 78 O 0.08562 0.00704 0.15724
+ 79 O 0.01379 -0.01504 -0.00979
+ 80 O 0.03211 -0.02800 -0.02451
+ 81 O 0.00472 0.15285 0.05535
+ 82 O 0.01571 0.04835 -0.02710
+ 83 O 0.02925 0.03837 -0.00936
+ 84 O -0.00109 0.00997 0.00107
+ 85 O 0.03350 0.01082 -0.01013
+ 86 O -0.06449 -0.07838 0.10426
+ 87 O -0.03635 -0.00354 -0.00558
+ 88 O 0.02788 -0.00044 -0.02376
+ 89 O -0.01391 -0.01518 -0.00919
+ 90 O 0.04255 -0.03850 -0.00506
+ 91 O -0.01379 0.01504 0.00979
+ 92 O -0.00319 0.01229 0.01863
+ 93 O -0.02464 0.00791 -0.00739
+ 94 O -0.00200 -0.02957 -0.03050
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.303535 0.076353 7.816091 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.631575 -2.181298 7.124090 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.180360 5.266500 7.816942 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434503 2.892425 7.094738 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.864730 0.142260 7.796701 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716176 0.573209 6.386253 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.633299 -2.180438 7.124340 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000086 -1.736495 5.671370 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.022421 5.194834 7.794283 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.576686 5.647088 6.381058 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713641 2.902781 7.091589 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856810 3.328135 5.671717 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.413425 0.601081 6.367195 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.852579 1.012041 4.954808 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.723973 1.455895 3.567244 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.135707 -1.757454 5.742880 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000873 -0.847268 2.764105 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.590435 5.692296 6.435274 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004305 6.078723 4.969573 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.563461 6.516526 3.538513 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279584 3.336504 5.675054 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855197 4.188247 2.831931 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.987848 1.008225 4.968472 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420082 1.446028 3.537411 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.833951 1.832455 2.071711 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136666 -0.868226 2.835614 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.503281 -0.424284 1.382645 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.148359 6.068855 4.939741 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.571808 6.512710 3.552177 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.010962 6.923670 2.139789 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.281196 4.196616 2.835268 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.710746 4.621970 1.415395 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.001073 1.877662 2.125927 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.446808 2.329917 0.712702 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.768155 -0.423423 1.382894 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140562 6.951541 2.120732 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.559657 7.382491 0.710283 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.858889 4.632326 1.412246 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.604747 2.258251 0.690043 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.727921 7.448398 0.690893 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.282586 -0.141557 4.601034 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280032 7.670800 3.891331 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.421393 4.913757 4.601200 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.137108 2.606539 3.898268 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855645 -0.146049 4.615654 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.840751 0.289329 3.193357 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.858200 7.666308 3.905951 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.846518 8.102038 2.483126 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.273770 8.535292 1.068271 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712721 4.918211 4.608716 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992521 5.351239 3.188516 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.002993 2.610994 3.905784 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.698700 3.046751 2.483582 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.137091 3.475933 1.064780 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.711956 0.289775 3.189801 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.910290 0.765717 1.878823 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.845664 1.158287 0.355498 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.719771 8.102064 2.482776 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.804052 8.440461 1.127875 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.607573 6.298069 8.133666 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856892 5.352067 3.190922 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716751 5.780180 1.775591 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.989628 6.212923 0.357169 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570792 3.045031 2.488225 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000083 3.473384 1.063352 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.561225 1.308486 8.155641 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.286977 0.723213 1.776656 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.816814 1.226682 0.373319 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.228439 -0.915710 7.379110 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.421277 6.366464 8.151487 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.334677 6.759034 6.628161 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.712430 7.234976 5.317184 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425746 5.786771 1.772013 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863161 6.216265 0.351343 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424470 4.051367 7.443633 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.565241 1.311828 8.149816 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141138 1.744571 6.731394 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567495 2.172684 5.316062 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.849383 -1.010541 7.438714 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422131 -0.577287 6.023859 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.862591 6.801538 6.730328 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.416364 7.235422 5.313628 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712705 4.048818 7.442205 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.274313 4.478000 6.023402 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001359 1.737980 6.734972 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568134 2.173512 5.318468 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.704616 -0.577313 6.024209 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853595 4.479720 6.018760 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:40:36 -489.014332 -2.84 -0.0000
+iter: 2 23:40:43 -489.013103 -3.79 -3.17 -0.0000
+iter: 3 23:40:50 -489.010546c -4.46 -3.22 -0.0000
+iter: 4 23:40:57 -489.008757c -4.64 -3.35 -0.0000
+iter: 5 23:41:04 -489.008476c -4.63 -3.57 +0.0000
+iter: 6 23:41:11 -489.008109c -5.39 -3.81 +0.0000
+iter: 7 23:41:18 -489.007973c -6.04 -4.01c +0.0000
+iter: 8 23:41:25 -489.007959c -6.70 -4.13c +0.0000
+iter: 9 23:41:32 -489.007949c -7.02 -4.22c +0.0000
+iter: 10 23:41:38 -489.007937c -6.53 -4.30c +0.0000
+iter: 11 23:41:44 -489.007943c -7.00 -4.64c +0.0000
+iter: 12 23:41:51 -489.007942c -8.09c -4.71c +0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +187.095873
+Potential: -26.692335
+External: +0.000000
+XC: -641.772193
+Entropy (-ST): -0.681932
+Local: -7.298321
+SIC: +0.000000
+--------------------------
+Free energy: -489.348908
+Extrapolated: -489.007942
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.48798 1.00000 -67.48798 1.00000
+ 1 -67.48621 1.00000 -67.48621 1.00000
+ 2 -67.48595 1.00000 -67.48595 1.00000
+ 3 -67.48577 1.00000 -67.48577 1.00000
+ 4 -67.48438 1.00000 -67.48438 1.00000
+ 5 -67.48363 1.00000 -67.48363 1.00000
+ 6 -67.48337 1.00000 -67.48337 1.00000
+ 7 -67.48323 1.00000 -67.48323 1.00000
+ 8 -67.48258 1.00000 -67.48258 1.00000
+ 9 -67.48196 1.00000 -67.48196 1.00000
+ 10 -67.48149 1.00000 -67.48149 1.00000
+ 11 -67.48030 1.00000 -67.48030 1.00000
+ 12 -67.48006 1.00000 -67.48006 1.00000
+ 13 -67.47635 1.00000 -67.47635 1.00000
+ 14 -67.47632 1.00000 -67.47632 1.00000
+ 15 -67.47545 1.00000 -67.47545 1.00000
+ 16 -67.47524 1.00000 -67.47524 1.00000
+ 17 -67.47517 1.00000 -67.47517 1.00000
+ 18 -67.47426 1.00000 -67.47426 1.00000
+ 19 -67.47423 1.00000 -67.47423 1.00000
+ 20 -67.47327 1.00000 -67.47327 1.00000
+ 21 -67.47326 1.00000 -67.47326 1.00000
+ 22 -67.46846 1.00000 -67.46846 1.00000
+ 23 -67.46838 1.00000 -67.46838 1.00000
+ 24 -67.42725 1.00000 -67.42725 1.00000
+ 25 -67.41055 1.00000 -67.41055 1.00000
+ 26 -67.41054 1.00000 -67.41054 1.00000
+ 27 -67.39175 1.00000 -67.39175 1.00000
+ 28 -67.39172 1.00000 -67.39172 1.00000
+ 29 -67.38152 1.00000 -67.38152 1.00000
+ 30 -67.38144 1.00000 -67.38144 1.00000
+ 31 -67.37873 1.00000 -67.37873 1.00000
+ 32 -67.37871 1.00000 -67.37871 1.00000
+ 33 -67.37704 1.00000 -67.37704 1.00000
+ 34 -67.37655 1.00000 -67.37655 1.00000
+ 35 -67.37622 1.00000 -67.37622 1.00000
+ 36 -67.37603 1.00000 -67.37603 1.00000
+ 37 -67.37422 1.00000 -67.37422 1.00000
+ 38 -67.37413 1.00000 -67.37413 1.00000
+ 39 -67.36797 1.00000 -67.36797 1.00000
+ 40 -67.36785 1.00000 -67.36785 1.00000
+ 41 -67.26257 1.00000 -67.26257 1.00000
+ 42 -67.26256 1.00000 -67.26256 1.00000
+ 43 -67.26256 1.00000 -67.26256 1.00000
+ 44 -67.26253 1.00000 -67.26253 1.00000
+ 45 -67.25222 1.00000 -67.25222 1.00000
+ 46 -67.25222 1.00000 -67.25222 1.00000
+ 47 -34.30680 1.00000 -34.30680 1.00000
+ 48 -34.29522 1.00000 -34.29522 1.00000
+ 49 -34.29254 1.00000 -34.29254 1.00000
+ 50 -34.29153 1.00000 -34.29153 1.00000
+ 51 -34.28838 1.00000 -34.28838 1.00000
+ 52 -34.28777 1.00000 -34.28777 1.00000
+ 53 -34.28763 1.00000 -34.28763 1.00000
+ 54 -34.28566 1.00000 -34.28566 1.00000
+ 55 -34.28467 1.00000 -34.28467 1.00000
+ 56 -34.28256 1.00000 -34.28256 1.00000
+ 57 -34.27919 1.00000 -34.27919 1.00000
+ 58 -34.27846 1.00000 -34.27846 1.00000
+ 59 -34.27764 1.00000 -34.27764 1.00000
+ 60 -34.27717 1.00000 -34.27717 1.00000
+ 61 -34.27601 1.00000 -34.27601 1.00000
+ 62 -34.27482 1.00000 -34.27482 1.00000
+ 63 -34.27449 1.00000 -34.27449 1.00000
+ 64 -34.27391 1.00000 -34.27391 1.00000
+ 65 -34.27367 1.00000 -34.27367 1.00000
+ 66 -34.27282 1.00000 -34.27282 1.00000
+ 67 -34.27178 1.00000 -34.27178 1.00000
+ 68 -34.26999 1.00000 -34.26999 1.00000
+ 69 -34.26841 1.00000 -34.26841 1.00000
+ 70 -34.26681 1.00000 -34.26681 1.00000
+ 71 -34.26624 1.00000 -34.26624 1.00000
+ 72 -34.26520 1.00000 -34.26520 1.00000
+ 73 -34.26514 1.00000 -34.26514 1.00000
+ 74 -34.26453 1.00000 -34.26453 1.00000
+ 75 -34.26336 1.00000 -34.26336 1.00000
+ 76 -34.26310 1.00000 -34.26310 1.00000
+ 77 -34.26232 1.00000 -34.26232 1.00000
+ 78 -34.26164 1.00000 -34.26164 1.00000
+ 79 -34.26079 1.00000 -34.26079 1.00000
+ 80 -34.25984 1.00000 -34.25984 1.00000
+ 81 -34.25866 1.00000 -34.25866 1.00000
+ 82 -34.25823 1.00000 -34.25823 1.00000
+ 83 -34.25645 1.00000 -34.25645 1.00000
+ 84 -34.25533 1.00000 -34.25533 1.00000
+ 85 -34.25490 1.00000 -34.25490 1.00000
+ 86 -34.25453 1.00000 -34.25453 1.00000
+ 87 -34.25273 1.00000 -34.25273 1.00000
+ 88 -34.25198 1.00000 -34.25198 1.00000
+ 89 -34.25158 1.00000 -34.25158 1.00000
+ 90 -34.25098 1.00000 -34.25098 1.00000
+ 91 -34.25093 1.00000 -34.25093 1.00000
+ 92 -34.25037 1.00000 -34.25037 1.00000
+ 93 -34.24931 1.00000 -34.24931 1.00000
+ 94 -34.24889 1.00000 -34.24889 1.00000
+ 95 -34.24830 1.00000 -34.24830 1.00000
+ 96 -34.24824 1.00000 -34.24824 1.00000
+ 97 -34.24803 1.00000 -34.24803 1.00000
+ 98 -34.24597 1.00000 -34.24597 1.00000
+ 99 -34.24442 1.00000 -34.24442 1.00000
+ 100 -34.24436 1.00000 -34.24436 1.00000
+ 101 -34.24423 1.00000 -34.24423 1.00000
+ 102 -34.24364 1.00000 -34.24364 1.00000
+ 103 -34.24270 1.00000 -34.24270 1.00000
+ 104 -34.24266 1.00000 -34.24266 1.00000
+ 105 -34.24238 1.00000 -34.24238 1.00000
+ 106 -34.24073 1.00000 -34.24073 1.00000
+ 107 -34.23962 1.00000 -34.23962 1.00000
+ 108 -34.23874 1.00000 -34.23874 1.00000
+ 109 -34.23780 1.00000 -34.23780 1.00000
+ 110 -34.23676 1.00000 -34.23676 1.00000
+ 111 -34.23654 1.00000 -34.23654 1.00000
+ 112 -34.23609 1.00000 -34.23609 1.00000
+ 113 -34.23366 1.00000 -34.23366 1.00000
+ 114 -34.23268 1.00000 -34.23268 1.00000
+ 115 -34.23189 1.00000 -34.23189 1.00000
+ 116 -34.23120 1.00000 -34.23120 1.00000
+ 117 -34.22959 1.00000 -34.22959 1.00000
+ 118 -34.22918 1.00000 -34.22918 1.00000
+ 119 -34.20120 1.00000 -34.20120 1.00000
+ 120 -34.20043 1.00000 -34.20043 1.00000
+ 121 -34.19738 1.00000 -34.19738 1.00000
+ 122 -34.19562 1.00000 -34.19562 1.00000
+ 123 -34.19092 1.00000 -34.19092 1.00000
+ 124 -34.18666 1.00000 -34.18666 1.00000
+ 125 -34.18615 1.00000 -34.18615 1.00000
+ 126 -34.18570 1.00000 -34.18570 1.00000
+ 127 -34.18513 1.00000 -34.18513 1.00000
+ 128 -34.18400 1.00000 -34.18400 1.00000
+ 129 -34.18150 1.00000 -34.18150 1.00000
+ 130 -34.18034 1.00000 -34.18034 1.00000
+ 131 -34.17980 1.00000 -34.17980 1.00000
+ 132 -34.17686 1.00000 -34.17686 1.00000
+ 133 -34.17588 1.00000 -34.17588 1.00000
+ 134 -34.17342 1.00000 -34.17342 1.00000
+ 135 -34.17241 1.00000 -34.17241 1.00000
+ 136 -34.17064 1.00000 -34.17064 1.00000
+ 137 -34.16973 1.00000 -34.16973 1.00000
+ 138 -34.16689 1.00000 -34.16689 1.00000
+ 139 -34.16642 1.00000 -34.16642 1.00000
+ 140 -34.16426 1.00000 -34.16426 1.00000
+ 141 -34.16284 1.00000 -34.16284 1.00000
+ 142 -34.16130 1.00000 -34.16130 1.00000
+ 143 -34.16059 1.00000 -34.16059 1.00000
+ 144 -34.15776 1.00000 -34.15776 1.00000
+ 145 -34.15740 1.00000 -34.15740 1.00000
+ 146 -34.15561 1.00000 -34.15561 1.00000
+ 147 -34.15546 1.00000 -34.15546 1.00000
+ 148 -34.15502 1.00000 -34.15502 1.00000
+ 149 -34.15497 1.00000 -34.15497 1.00000
+ 150 -34.14912 1.00000 -34.14912 1.00000
+ 151 -34.14781 1.00000 -34.14781 1.00000
+ 152 -34.14734 1.00000 -34.14734 1.00000
+ 153 -34.14523 1.00000 -34.14523 1.00000
+ 154 -34.14414 1.00000 -34.14414 1.00000
+ 155 -34.14265 1.00000 -34.14265 1.00000
+ 156 -34.14255 1.00000 -34.14255 1.00000
+ 157 -34.13931 1.00000 -34.13931 1.00000
+ 158 -34.13853 1.00000 -34.13853 1.00000
+ 159 -34.13834 1.00000 -34.13834 1.00000
+ 160 -34.13818 1.00000 -34.13818 1.00000
+ 161 -34.13811 1.00000 -34.13811 1.00000
+ 162 -34.13500 1.00000 -34.13500 1.00000
+ 163 -34.13350 1.00000 -34.13350 1.00000
+ 164 -34.13008 1.00000 -34.13008 1.00000
+ 165 -34.12897 1.00000 -34.12897 1.00000
+ 166 -34.12740 1.00000 -34.12740 1.00000
+ 167 -34.12727 1.00000 -34.12727 1.00000
+ 168 -34.12713 1.00000 -34.12713 1.00000
+ 169 -34.12485 1.00000 -34.12485 1.00000
+ 170 -34.04627 1.00000 -34.04627 1.00000
+ 171 -34.04500 1.00000 -34.04500 1.00000
+ 172 -34.04491 1.00000 -34.04491 1.00000
+ 173 -34.04422 1.00000 -34.04422 1.00000
+ 174 -34.04414 1.00000 -34.04414 1.00000
+ 175 -34.04384 1.00000 -34.04384 1.00000
+ 176 -34.04347 1.00000 -34.04347 1.00000
+ 177 -34.04343 1.00000 -34.04343 1.00000
+ 178 -34.03555 1.00000 -34.03555 1.00000
+ 179 -34.03436 1.00000 -34.03436 1.00000
+ 180 -34.03417 1.00000 -34.03417 1.00000
+ 181 -34.03372 1.00000 -34.03372 1.00000
+ 182 -34.02830 1.00000 -34.02830 1.00000
+ 183 -34.02660 1.00000 -34.02660 1.00000
+ 184 -34.02594 1.00000 -34.02594 1.00000
+ 185 -34.02537 1.00000 -34.02537 1.00000
+ 186 -34.01592 1.00000 -34.01592 1.00000
+ 187 -34.01580 1.00000 -34.01580 1.00000
+ 188 -12.72437 1.00000 -12.72437 1.00000
+ 189 -12.14304 1.00000 -12.14304 1.00000
+ 190 -12.13245 1.00000 -12.13245 1.00000
+ 191 -12.06896 1.00000 -12.06896 1.00000
+ 192 -12.04592 1.00000 -12.04592 1.00000
+ 193 -12.02036 1.00000 -12.02036 1.00000
+ 194 -12.01166 1.00000 -12.01166 1.00000
+ 195 -11.98424 1.00000 -11.98424 1.00000
+ 196 -11.94316 1.00000 -11.94316 1.00000
+ 197 -11.88046 1.00000 -11.88046 1.00000
+ 198 -11.86068 1.00000 -11.86068 1.00000
+ 199 -11.85230 1.00000 -11.85230 1.00000
+ 200 -11.76740 1.00000 -11.76740 1.00000
+ 201 -11.66291 1.00000 -11.66291 1.00000
+ 202 -11.65214 1.00000 -11.65214 1.00000
+ 203 -11.64192 1.00000 -11.64192 1.00000
+ 204 -11.59517 1.00000 -11.59517 1.00000
+ 205 -11.49852 1.00000 -11.49852 1.00000
+ 206 -11.47654 1.00000 -11.47654 1.00000
+ 207 -11.46422 1.00000 -11.46422 1.00000
+ 208 -11.44415 1.00000 -11.44415 1.00000
+ 209 -11.43234 1.00000 -11.43234 1.00000
+ 210 -11.43188 1.00000 -11.43188 1.00000
+ 211 -11.42939 1.00000 -11.42939 1.00000
+ 212 -11.40122 1.00000 -11.40122 1.00000
+ 213 -11.36382 1.00000 -11.36382 1.00000
+ 214 -11.34133 1.00000 -11.34133 1.00000
+ 215 -11.33495 1.00000 -11.33495 1.00000
+ 216 -11.32878 1.00000 -11.32878 1.00000
+ 217 -11.32563 1.00000 -11.32563 1.00000
+ 218 -11.31893 1.00000 -11.31893 1.00000
+ 219 -11.30348 1.00000 -11.30348 1.00000
+ 220 -11.29487 1.00000 -11.29487 1.00000
+ 221 -11.28294 1.00000 -11.28294 1.00000
+ 222 -11.28054 1.00000 -11.28054 1.00000
+ 223 -11.27267 1.00000 -11.27267 1.00000
+ 224 -11.26521 1.00000 -11.26521 1.00000
+ 225 -11.25279 1.00000 -11.25279 1.00000
+ 226 -11.23626 1.00000 -11.23626 1.00000
+ 227 -11.23577 1.00000 -11.23577 1.00000
+ 228 -11.22725 1.00000 -11.22725 1.00000
+ 229 -11.21824 1.00000 -11.21824 1.00000
+ 230 -11.15981 1.00000 -11.15981 1.00000
+ 231 -11.06114 1.00000 -11.06114 1.00000
+ 232 -11.04067 1.00000 -11.04067 1.00000
+ 233 -11.01821 1.00000 -11.01821 1.00000
+ 234 -11.00502 1.00000 -11.00502 1.00000
+ 235 -10.99720 1.00000 -10.99720 1.00000
+ 236 0.16919 1.00000 0.16919 1.00000
+ 237 0.16988 1.00000 0.16988 1.00000
+ 238 0.17085 1.00000 0.17085 1.00000
+ 239 0.26584 1.00000 0.26584 1.00000
+ 240 0.71717 1.00000 0.71717 1.00000
+ 241 0.72144 1.00000 0.72144 1.00000
+ 242 0.72163 1.00000 0.72163 1.00000
+ 243 0.98961 1.00000 0.98961 1.00000
+ 244 0.99012 1.00000 0.99012 1.00000
+ 245 1.00199 1.00000 1.00199 1.00000
+ 246 1.00260 1.00000 1.00260 1.00000
+ 247 1.04051 1.00000 1.04051 1.00000
+ 248 1.08183 1.00000 1.08183 1.00000
+ 249 1.18005 1.00000 1.18005 1.00000
+ 250 1.19743 1.00000 1.19743 1.00000
+ 251 1.20066 1.00000 1.20066 1.00000
+ 252 1.22480 1.00000 1.22480 1.00000
+ 253 1.24614 1.00000 1.24614 1.00000
+ 254 1.25134 1.00000 1.25134 1.00000
+ 255 1.25804 1.00000 1.25804 1.00000
+ 256 1.28194 1.00000 1.28194 1.00000
+ 257 1.28443 1.00000 1.28443 1.00000
+ 258 1.29885 1.00000 1.29885 1.00000
+ 259 1.31592 1.00000 1.31592 1.00000
+ 260 1.35441 1.00000 1.35441 1.00000
+ 261 1.37100 1.00000 1.37100 1.00000
+ 262 1.37480 1.00000 1.37480 1.00000
+ 263 1.38164 1.00000 1.38164 1.00000
+ 264 1.40408 1.00000 1.40408 1.00000
+ 265 1.48130 1.00000 1.48130 1.00000
+ 266 1.50516 1.00000 1.50516 1.00000
+ 267 1.52575 1.00000 1.52575 1.00000
+ 268 1.53658 1.00000 1.53658 1.00000
+ 269 1.57188 1.00000 1.57188 1.00000
+ 270 1.69182 1.00000 1.69182 1.00000
+ 271 1.72825 1.00000 1.72825 1.00000
+ 272 1.76453 1.00000 1.76453 1.00000
+ 273 1.77383 1.00000 1.77383 1.00000
+ 274 1.79307 1.00000 1.79307 1.00000
+ 275 1.86979 1.00000 1.86979 1.00000
+ 276 1.91697 1.00000 1.91697 1.00000
+ 277 2.03575 1.00000 2.03575 1.00000
+ 278 2.04397 1.00000 2.04397 1.00000
+ 279 2.07073 1.00000 2.07073 1.00000
+ 280 2.08302 1.00000 2.08302 1.00000
+ 281 2.11772 1.00000 2.11772 1.00000
+ 282 2.14226 1.00000 2.14226 1.00000
+ 283 2.18316 1.00000 2.18316 1.00000
+ 284 2.20101 1.00000 2.20101 1.00000
+ 285 2.20172 1.00000 2.20172 1.00000
+ 286 2.23392 1.00000 2.23392 1.00000
+ 287 2.24814 1.00000 2.24814 1.00000
+ 288 2.34874 1.00000 2.34874 1.00000
+ 289 2.37652 1.00000 2.37652 1.00000
+ 290 2.40727 1.00000 2.40727 1.00000
+ 291 2.48066 1.00000 2.48066 1.00000
+ 292 2.53553 1.00000 2.53553 1.00000
+ 293 2.55150 1.00000 2.55150 1.00000
+ 294 2.59618 1.00000 2.59618 1.00000
+ 295 2.60914 1.00000 2.60914 1.00000
+ 296 2.73548 1.00000 2.73548 1.00000
+ 297 2.86809 1.00000 2.86809 1.00000
+ 298 2.95187 1.00000 2.95187 1.00000
+ 299 2.95508 1.00000 2.95508 1.00000
+ 300 2.97154 1.00000 2.97154 1.00000
+ 301 2.97860 1.00000 2.97860 1.00000
+ 302 2.97984 1.00000 2.97984 1.00000
+ 303 2.98828 1.00000 2.98828 1.00000
+ 304 3.01384 1.00000 3.01384 1.00000
+ 305 3.11904 1.00000 3.11904 1.00000
+ 306 3.12956 1.00000 3.12956 1.00000
+ 307 3.47344 1.00000 3.47344 1.00000
+ 308 3.47770 1.00000 3.47770 1.00000
+ 309 3.50027 1.00000 3.50027 1.00000
+ 310 3.50592 1.00000 3.50592 1.00000
+ 311 3.52038 1.00000 3.52038 1.00000
+ 312 3.52216 1.00000 3.52216 1.00000
+ 313 3.53764 1.00000 3.53764 1.00000
+ 314 3.55392 1.00000 3.55392 1.00000
+ 315 3.55586 1.00000 3.55586 1.00000
+ 316 3.55964 1.00000 3.55964 1.00000
+ 317 3.58042 1.00000 3.58042 1.00000
+ 318 3.64228 1.00000 3.64228 1.00000
+ 319 3.64725 1.00000 3.64725 1.00000
+ 320 3.64812 1.00000 3.64812 1.00000
+ 321 3.65441 1.00000 3.65441 1.00000
+ 322 3.68003 1.00000 3.68003 1.00000
+ 323 3.68356 1.00000 3.68356 1.00000
+ 324 3.70096 1.00000 3.70096 1.00000
+ 325 3.72797 0.99999 3.72797 0.99999
+ 326 3.75758 0.99999 3.75758 0.99999
+ 327 3.75802 0.99999 3.75802 0.99999
+ 328 3.76254 0.99999 3.76254 0.99999
+ 329 3.81098 0.99999 3.81098 0.99999
+ 330 3.81448 0.99999 3.81448 0.99999
+ 331 3.83383 0.99998 3.83383 0.99998
+ 332 3.83402 0.99998 3.83402 0.99998
+ 333 3.83445 0.99998 3.83445 0.99998
+ 334 3.83962 0.99998 3.83962 0.99998
+ 335 3.85577 0.99998 3.85577 0.99998
+ 336 3.86305 0.99998 3.86305 0.99998
+ 337 3.89164 0.99997 3.89164 0.99997
+ 338 3.89292 0.99997 3.89292 0.99997
+ 339 3.90993 0.99997 3.90993 0.99997
+ 340 3.93026 0.99996 3.93026 0.99996
+ 341 3.95221 0.99995 3.95221 0.99995
+ 342 3.95590 0.99995 3.95590 0.99995
+ 343 3.97505 0.99994 3.97505 0.99994
+ 344 3.97556 0.99994 3.97556 0.99994
+ 345 4.00671 0.99991 4.00671 0.99991
+ 346 4.01416 0.99991 4.01416 0.99991
+ 347 4.02247 0.99990 4.02247 0.99990
+ 348 4.03553 0.99989 4.03553 0.99989
+ 349 4.08061 0.99982 4.08061 0.99982
+ 350 4.08487 0.99981 4.08487 0.99981
+ 351 4.09015 0.99980 4.09015 0.99980
+ 352 4.12991 0.99971 4.12991 0.99971
+ 353 4.13000 0.99971 4.13000 0.99971
+ 354 4.13415 0.99969 4.13415 0.99969
+ 355 4.14197 0.99967 4.14197 0.99967
+ 356 4.15738 0.99962 4.15738 0.99962
+ 357 4.16534 0.99958 4.16534 0.99958
+ 358 4.17998 0.99952 4.17998 0.99952
+ 359 4.19183 0.99946 4.19183 0.99946
+ 360 4.20576 0.99938 4.20576 0.99938
+ 361 4.20673 0.99937 4.20673 0.99937
+ 362 4.21343 0.99933 4.21343 0.99933
+ 363 4.21374 0.99932 4.21374 0.99932
+ 364 4.29348 0.99850 4.29348 0.99850
+ 365 4.31202 0.99820 4.31202 0.99820
+ 366 4.35505 0.99723 4.35505 0.99723
+ 367 4.41005 0.99521 4.41005 0.99521
+ 368 4.41742 0.99484 4.41742 0.99484
+ 369 4.44895 0.99294 4.44895 0.99294
+ 370 4.49484 0.98888 4.49484 0.98888
+ 371 4.53007 0.98425 4.53007 0.98425
+ 372 4.53390 0.98365 4.53390 0.98365
+ 373 4.54882 0.98107 4.54882 0.98107
+ 374 4.56842 0.97707 4.56842 0.97707
+ 375 4.72982 0.89453 4.72982 0.89453
+ 376 4.78473 0.83044 4.78473 0.83044
+ 377 4.88837 0.63470 4.88837 0.63470
+ 378 4.88897 0.63329 4.88897 0.63329
+ 379 4.89366 0.62235 4.89366 0.62235
+ 380 9.71155 0.00000 9.71155 0.00000
+ 381 12.11269 0.00000 12.11269 0.00000
+ 382 12.13244 0.00000 12.13244 0.00000
+ 383 12.71188 0.00000 12.71188 0.00000
+ 384 12.71918 0.00000 12.71918 0.00000
+ 385 12.83386 0.00000 12.83386 0.00000
+ 386 12.85254 0.00000 12.85254 0.00000
+ 387 12.85291 0.00000 12.85291 0.00000
+ 388 12.85455 0.00000 12.85455 0.00000
+ 389 12.92703 0.00000 12.92703 0.00000
+ 390 12.95539 0.00000 12.95539 0.00000
+ 391 12.98254 0.00000 12.98254 0.00000
+ 392 13.03731 0.00000 13.03731 0.00000
+ 393 13.30569 0.00000 13.30569 0.00000
+ 394 13.34080 0.00000 13.34080 0.00000
+ 395 13.37868 0.00000 13.37868 0.00000
+ 396 13.46330 0.00000 13.46330 0.00000
+ 397 14.12215 0.00000 14.12215 0.00000
+ 398 14.14108 0.00000 14.14108 0.00000
+ 399 14.14422 0.00000 14.14422 0.00000
+ 400 14.16021 0.00000 14.16021 0.00000
+ 401 14.19906 0.00000 14.19906 0.00000
+ 402 14.20084 0.00000 14.20084 0.00000
+ 403 14.27780 0.00000 14.27780 0.00000
+ 404 14.74904 0.00000 14.74904 0.00000
+ 405 14.75581 0.00000 14.75581 0.00000
+ 406 14.76594 0.00000 14.76594 0.00000
+ 407 14.79577 0.00000 14.79577 0.00000
+ 408 14.79863 0.00000 14.79863 0.00000
+ 409 14.82126 0.00000 14.82126 0.00000
+ 410 15.01231 0.00000 15.01231 0.00000
+ 411 15.02269 0.00000 15.02269 0.00000
+ 412 15.08448 0.00000 15.08448 0.00000
+ 413 15.10244 0.00000 15.10244 0.00000
+ 414 15.11169 0.00000 15.11169 0.00000
+ 415 15.14770 0.00000 15.14770 0.00000
+ 416 15.17774 0.00000 15.17774 0.00000
+ 417 15.38809 0.00000 15.38809 0.00000
+ 418 15.42854 0.00000 15.42854 0.00000
+ 419 15.48119 0.00000 15.48119 0.00000
+ 420 15.50710 0.00000 15.50710 0.00000
+ 421 15.50860 0.00000 15.50860 0.00000
+ 422 15.54295 0.00000 15.54295 0.00000
+ 423 15.56048 0.00000 15.56048 0.00000
+ 424 15.59495 0.00000 15.59495 0.00000
+ 425 15.60351 0.00000 15.60351 0.00000
+ 426 15.66447 0.00000 15.66447 0.00000
+ 427 15.68330 0.00000 15.68330 0.00000
+ 428 15.70156 0.00000 15.70156 0.00000
+ 429 15.70711 0.00000 15.70711 0.00000
+ 430 15.74897 0.00000 15.74897 0.00000
+ 431 16.12511 0.00000 16.12511 0.00000
+ 432 16.15514 0.00000 16.15514 0.00000
+ 433 16.19754 0.00000 16.19754 0.00000
+ 434 16.20862 0.00000 16.20862 0.00000
+ 435 16.25812 0.00000 16.25812 0.00000
+ 436 16.26191 0.00000 16.26191 0.00000
+ 437 16.30542 0.00000 16.30542 0.00000
+ 438 16.32124 0.00000 16.32124 0.00000
+ 439 16.55974 0.00000 16.55974 0.00000
+ 440 16.57103 0.00000 16.57103 0.00000
+ 441 16.60047 0.00000 16.60047 0.00000
+ 442 16.61724 0.00000 16.61724 0.00000
+ 443 16.62192 0.00000 16.62192 0.00000
+ 444 16.63332 0.00000 16.63332 0.00000
+ 445 16.67474 0.00000 16.67474 0.00000
+ 446 16.69271 0.00000 16.69271 0.00000
+ 447 16.69514 0.00000 16.69514 0.00000
+ 448 16.71050 0.00000 16.71050 0.00000
+ 449 16.75306 0.00000 16.75306 0.00000
+ 450 16.75410 0.00000 16.75410 0.00000
+ 451 16.81573 0.00000 16.81573 0.00000
+ 452 16.83088 0.00000 16.83088 0.00000
+ 453 17.03565 0.00000 17.03565 0.00000
+ 454 17.04623 0.00000 17.04623 0.00000
+ 455 17.08185 0.00000 17.08185 0.00000
+ 456 17.08588 0.00000 17.08588 0.00000
+ 457 17.13004 0.00000 17.13004 0.00000
+ 458 17.27562 0.00000 17.27562 0.00000
+
+Fermi level: 4.94361
+
+Gap: 4.818 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03087 0.08076 -0.03136
+ 1 Mg 0.09269 0.01567 -0.05117
+ 2 Mg 0.06188 -0.06508 -0.01984
+ 3 Mg 0.01838 0.00311 -0.01015
+ 4 Mg 0.03153 0.00848 -0.01362
+ 5 Mg -0.00758 -0.00341 0.04129
+ 6 Mg -0.08527 0.01708 -0.03532
+ 7 Mg -0.00249 -0.00042 0.00137
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.07225 -0.04188 -0.00772
+ 10 Mg -0.03885 -0.00443 -0.01566
+ 11 Mg -0.03039 0.03510 0.01453
+ 12 Mg -0.01462 -0.00247 0.00807
+ 13 Mg 0.00000 -0.00000 0.00000
+ 14 Mg -0.02800 0.05719 -0.03321
+ 15 Mg -0.04341 0.00559 -0.01853
+ 16 Mg -0.04035 0.02285 0.06988
+ 17 Mg 0.00905 0.03302 -0.08739
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00905 -0.03302 0.08739
+ 20 Mg -0.02244 -0.05064 -0.05616
+ 21 Mg -0.00495 -0.01376 0.04522
+ 22 Mg 0.02919 0.00178 -0.01990
+ 23 Mg 0.01833 0.04333 -0.01236
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.01833 -0.04333 0.01236
+ 26 Mg -0.02919 -0.00178 0.01990
+ 27 Mg 0.00495 0.01376 -0.04522
+ 28 Mg 0.02244 0.05064 0.05616
+ 29 Mg 0.00249 0.00042 -0.00137
+ 30 Mg 0.08527 -0.01708 0.03532
+ 31 Mg 0.04035 -0.02285 -0.06988
+ 32 Mg 0.04341 -0.00559 0.01853
+ 33 Mg 0.02800 -0.05719 0.03321
+ 34 Mg 0.01462 0.00247 -0.00807
+ 35 Mg 0.03039 -0.03510 -0.01453
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.03885 0.00443 0.01566
+ 38 Mg 0.07225 0.04188 0.00772
+ 39 Mg -0.09269 -0.01567 0.05117
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00758 0.00341 -0.04129
+ 42 Mg -0.03153 -0.00848 0.01362
+ 43 Mg -0.01838 -0.00311 0.01015
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.06188 0.06508 0.01984
+ 46 Mg -0.03087 -0.08076 0.03136
+ 47 O -0.04085 0.01394 -0.03917
+ 48 O 0.03049 0.01000 -0.04152
+ 49 O -0.00227 -0.00438 -0.00842
+ 50 O -0.00849 -0.00673 0.00244
+ 51 O -0.03049 -0.01000 0.04152
+ 52 O -0.02341 -0.01584 0.05416
+ 53 O 0.04085 -0.01394 0.03917
+ 54 O 0.02738 0.02926 -0.03080
+ 55 O -0.06057 0.00164 -0.00780
+ 56 O 0.00849 0.00673 -0.00244
+ 57 O 0.02247 0.02561 -0.03441
+ 58 O 0.00227 0.00438 0.00842
+ 59 O -0.00918 0.00476 0.01422
+ 60 O 0.04623 -0.01400 -0.00351
+ 61 O -0.02569 -0.00214 -0.04719
+ 62 O 0.01330 -0.00934 -0.03237
+ 63 O 0.04662 -0.01675 -0.01005
+ 64 O 0.01555 -0.01822 0.05314
+ 65 O -0.01046 0.01717 -0.01369
+ 66 O 0.03109 0.01684 0.00787
+ 67 O 0.01336 -0.02045 0.01793
+ 68 O 0.03433 -0.04099 0.00374
+ 69 O -0.01516 -0.00888 -0.00079
+ 70 O 0.00473 0.00479 0.00707
+ 71 O -0.00241 -0.04396 -0.01783
+ 72 O 0.00367 0.04742 -0.02472
+ 73 O 0.05216 0.00397 -0.00411
+ 74 O -0.03109 -0.01684 -0.00787
+ 75 O 0.01046 -0.01717 0.01369
+ 76 O -0.04662 0.01675 0.01005
+ 77 O -0.01330 0.00934 0.03237
+ 78 O 0.02569 0.00214 0.04719
+ 79 O -0.00797 0.00394 0.00665
+ 80 O -0.00367 -0.04742 0.02472
+ 81 O 0.00241 0.04396 0.01783
+ 82 O 0.01516 0.00888 0.00079
+ 83 O -0.03433 0.04099 -0.00374
+ 84 O -0.01336 0.02045 -0.01793
+ 85 O 0.06057 -0.00164 0.00780
+ 86 O -0.02738 -0.02926 0.03080
+ 87 O -0.05216 -0.00397 0.00411
+ 88 O 0.02341 0.01584 -0.05416
+ 89 O -0.04623 0.01400 0.00351
+ 90 O 0.00918 -0.00476 -0.01422
+ 91 O 0.00797 -0.00394 -0.00665
+ 92 O -0.02247 -0.02561 0.03441
+ 93 O -0.01555 0.01822 -0.05314
+ 94 O -0.00473 -0.00479 -0.00707
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.302734 0.079411 7.815165 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.628198 -2.180727 7.122226 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.178418 5.263906 7.816353 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436367 2.892110 7.095768 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.866466 0.141771 7.795522 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716299 0.571816 6.387789 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.630140 -2.179786 7.122545 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000007 -1.736482 5.671327 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.027288 5.191965 7.793320 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578373 5.648176 6.380521 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713100 2.904556 7.092250 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856234 3.328232 5.671399 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.410925 0.605538 6.364032 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.851054 1.011574 4.953497 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.726336 1.457542 3.572199 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.135634 -1.756280 5.739381 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000946 -0.848442 2.767603 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.589488 5.690430 6.432987 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004510 6.078966 4.971613 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.561741 6.517599 3.537784 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279952 3.338433 5.675214 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855565 4.186318 2.831771 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.986127 1.007152 4.969201 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.419877 1.445785 3.535372 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.834899 1.834321 2.073997 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136587 -0.868239 2.835658 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.506440 -0.424936 1.384439 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.150722 6.067209 4.934786 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.573333 6.513177 3.553488 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.013462 6.919213 2.142953 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280620 4.196519 2.835586 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.711286 4.620195 1.414734 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.002759 1.876574 2.126464 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.451675 2.332786 0.713665 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.764778 -0.423994 1.384759 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140686 6.952935 2.119196 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.557921 7.382979 0.711462 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.860754 4.632641 1.411217 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.602804 2.260845 0.690632 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.727120 7.445340 0.691819 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.282158 -0.141148 4.600081 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280776 7.671052 3.890129 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.421004 4.913047 4.600692 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.137267 2.606900 3.898205 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856390 -0.146302 4.616856 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839906 0.289113 3.194547 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857772 7.665898 3.906903 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848357 8.104215 2.480325 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.272307 8.535118 1.068355 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712880 4.917851 4.608779 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992922 5.351295 3.187585 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003382 2.611704 3.906293 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.697670 3.047592 2.483819 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.138078 3.476111 1.064945 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.709651 0.289591 3.185569 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.911764 0.766112 1.880368 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.849454 1.157061 0.355191 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.720449 8.101697 2.483590 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.803224 8.438830 1.128876 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.605657 6.297101 8.133992 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.857111 5.351526 3.191153 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716959 5.778875 1.775800 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.989130 6.211823 0.357776 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570839 3.045683 2.488922 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000229 3.469319 1.061843 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560617 1.309654 8.155882 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.288409 0.723328 1.776657 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.818730 1.227649 0.372993 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.227611 -0.914079 7.378109 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.425068 6.367690 8.151794 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.336150 6.758639 6.626616 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.714735 7.235160 5.321416 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425969 5.786475 1.771865 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863769 6.215097 0.351103 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424616 4.055432 7.445142 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564744 1.312927 8.149209 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141345 1.745876 6.731184 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567276 2.173225 5.315832 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.847921 -1.010367 7.438630 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.423970 -0.579464 6.026660 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.864022 6.801423 6.730328 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.415519 7.235638 5.312438 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.713691 4.048640 7.442040 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.273284 4.477159 6.023166 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001582 1.738275 6.735120 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568536 2.173456 5.319400 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703938 -0.576946 6.023395 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853548 4.479067 6.018062 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:42:04 -489.020180 -3.74 +0.0000
+iter: 2 23:42:10 -489.016310 -4.72 -3.34 +0.0000
+iter: 3 23:42:17 -489.015215c -4.93 -3.56 +0.0000
+iter: 4 23:42:23 -489.015042c -5.34 -3.79 +0.0000
+iter: 5 23:42:30 -489.015036c -5.57 -4.01c -0.0000
+iter: 6 23:42:37 -489.014970c -6.03 -4.20c -0.0000
+iter: 7 23:42:44 -489.014980c -6.36 -4.43c -0.0000
+iter: 8 23:42:51 -489.014967c -6.97 -4.45c -0.0000
+iter: 9 23:42:58 -489.014968c -7.97c -4.63c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +187.163980
+Potential: -26.737489
+External: +0.000000
+XC: -641.798234
+Entropy (-ST): -0.682450
+Local: -7.301999
+SIC: +0.000000
+--------------------------
+Free energy: -489.356193
+Extrapolated: -489.014968
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.49639 1.00000 -67.49639 1.00000
+ 1 -67.49201 1.00000 -67.49201 1.00000
+ 2 -67.49181 1.00000 -67.49181 1.00000
+ 3 -67.49072 1.00000 -67.49072 1.00000
+ 4 -67.49051 1.00000 -67.49051 1.00000
+ 5 -67.48754 1.00000 -67.48754 1.00000
+ 6 -67.48630 1.00000 -67.48630 1.00000
+ 7 -67.48518 1.00000 -67.48518 1.00000
+ 8 -67.48503 1.00000 -67.48503 1.00000
+ 9 -67.48408 1.00000 -67.48408 1.00000
+ 10 -67.48303 1.00000 -67.48303 1.00000
+ 11 -67.48296 1.00000 -67.48296 1.00000
+ 12 -67.48027 1.00000 -67.48027 1.00000
+ 13 -67.47992 1.00000 -67.47992 1.00000
+ 14 -67.47889 1.00000 -67.47889 1.00000
+ 15 -67.47833 1.00000 -67.47833 1.00000
+ 16 -67.47799 1.00000 -67.47799 1.00000
+ 17 -67.47760 1.00000 -67.47760 1.00000
+ 18 -67.47710 1.00000 -67.47710 1.00000
+ 19 -67.47658 1.00000 -67.47658 1.00000
+ 20 -67.47596 1.00000 -67.47596 1.00000
+ 21 -67.47593 1.00000 -67.47593 1.00000
+ 22 -67.47486 1.00000 -67.47486 1.00000
+ 23 -67.47468 1.00000 -67.47468 1.00000
+ 24 -67.42494 1.00000 -67.42494 1.00000
+ 25 -67.40425 1.00000 -67.40425 1.00000
+ 26 -67.40425 1.00000 -67.40425 1.00000
+ 27 -67.38508 1.00000 -67.38508 1.00000
+ 28 -67.38505 1.00000 -67.38505 1.00000
+ 29 -67.38253 1.00000 -67.38253 1.00000
+ 30 -67.38251 1.00000 -67.38251 1.00000
+ 31 -67.37106 1.00000 -67.37106 1.00000
+ 32 -67.37103 1.00000 -67.37103 1.00000
+ 33 -67.36933 1.00000 -67.36933 1.00000
+ 34 -67.36889 1.00000 -67.36889 1.00000
+ 35 -67.36879 1.00000 -67.36879 1.00000
+ 36 -67.36856 1.00000 -67.36856 1.00000
+ 37 -67.36677 1.00000 -67.36677 1.00000
+ 38 -67.36668 1.00000 -67.36668 1.00000
+ 39 -67.35912 1.00000 -67.35912 1.00000
+ 40 -67.35902 1.00000 -67.35902 1.00000
+ 41 -67.26821 1.00000 -67.26821 1.00000
+ 42 -67.26820 1.00000 -67.26820 1.00000
+ 43 -67.26820 1.00000 -67.26820 1.00000
+ 44 -67.26817 1.00000 -67.26817 1.00000
+ 45 -67.25649 1.00000 -67.25649 1.00000
+ 46 -67.25649 1.00000 -67.25649 1.00000
+ 47 -34.30971 1.00000 -34.30971 1.00000
+ 48 -34.29993 1.00000 -34.29993 1.00000
+ 49 -34.29469 1.00000 -34.29469 1.00000
+ 50 -34.29450 1.00000 -34.29450 1.00000
+ 51 -34.29227 1.00000 -34.29227 1.00000
+ 52 -34.29226 1.00000 -34.29226 1.00000
+ 53 -34.29015 1.00000 -34.29015 1.00000
+ 54 -34.28777 1.00000 -34.28777 1.00000
+ 55 -34.28722 1.00000 -34.28722 1.00000
+ 56 -34.28452 1.00000 -34.28452 1.00000
+ 57 -34.28435 1.00000 -34.28435 1.00000
+ 58 -34.28141 1.00000 -34.28141 1.00000
+ 59 -34.28134 1.00000 -34.28134 1.00000
+ 60 -34.28061 1.00000 -34.28061 1.00000
+ 61 -34.28059 1.00000 -34.28059 1.00000
+ 62 -34.27808 1.00000 -34.27808 1.00000
+ 63 -34.27789 1.00000 -34.27789 1.00000
+ 64 -34.27726 1.00000 -34.27726 1.00000
+ 65 -34.27685 1.00000 -34.27685 1.00000
+ 66 -34.27551 1.00000 -34.27551 1.00000
+ 67 -34.27542 1.00000 -34.27542 1.00000
+ 68 -34.27482 1.00000 -34.27482 1.00000
+ 69 -34.27296 1.00000 -34.27296 1.00000
+ 70 -34.27272 1.00000 -34.27272 1.00000
+ 71 -34.26967 1.00000 -34.26967 1.00000
+ 72 -34.26899 1.00000 -34.26899 1.00000
+ 73 -34.26897 1.00000 -34.26897 1.00000
+ 74 -34.26742 1.00000 -34.26742 1.00000
+ 75 -34.26727 1.00000 -34.26727 1.00000
+ 76 -34.26634 1.00000 -34.26634 1.00000
+ 77 -34.26627 1.00000 -34.26627 1.00000
+ 78 -34.26504 1.00000 -34.26504 1.00000
+ 79 -34.26457 1.00000 -34.26457 1.00000
+ 80 -34.26419 1.00000 -34.26419 1.00000
+ 81 -34.26379 1.00000 -34.26379 1.00000
+ 82 -34.26131 1.00000 -34.26131 1.00000
+ 83 -34.26010 1.00000 -34.26010 1.00000
+ 84 -34.25994 1.00000 -34.25994 1.00000
+ 85 -34.25899 1.00000 -34.25899 1.00000
+ 86 -34.25876 1.00000 -34.25876 1.00000
+ 87 -34.25707 1.00000 -34.25707 1.00000
+ 88 -34.25607 1.00000 -34.25607 1.00000
+ 89 -34.25518 1.00000 -34.25518 1.00000
+ 90 -34.25484 1.00000 -34.25484 1.00000
+ 91 -34.25449 1.00000 -34.25449 1.00000
+ 92 -34.25368 1.00000 -34.25368 1.00000
+ 93 -34.25327 1.00000 -34.25327 1.00000
+ 94 -34.25280 1.00000 -34.25280 1.00000
+ 95 -34.25217 1.00000 -34.25217 1.00000
+ 96 -34.25131 1.00000 -34.25131 1.00000
+ 97 -34.25118 1.00000 -34.25118 1.00000
+ 98 -34.25050 1.00000 -34.25050 1.00000
+ 99 -34.24882 1.00000 -34.24882 1.00000
+ 100 -34.24736 1.00000 -34.24736 1.00000
+ 101 -34.24686 1.00000 -34.24686 1.00000
+ 102 -34.24612 1.00000 -34.24612 1.00000
+ 103 -34.24589 1.00000 -34.24589 1.00000
+ 104 -34.24495 1.00000 -34.24495 1.00000
+ 105 -34.24470 1.00000 -34.24470 1.00000
+ 106 -34.24264 1.00000 -34.24264 1.00000
+ 107 -34.24221 1.00000 -34.24221 1.00000
+ 108 -34.24217 1.00000 -34.24217 1.00000
+ 109 -34.24052 1.00000 -34.24052 1.00000
+ 110 -34.23925 1.00000 -34.23925 1.00000
+ 111 -34.23854 1.00000 -34.23854 1.00000
+ 112 -34.23776 1.00000 -34.23776 1.00000
+ 113 -34.23605 1.00000 -34.23605 1.00000
+ 114 -34.23538 1.00000 -34.23538 1.00000
+ 115 -34.23520 1.00000 -34.23520 1.00000
+ 116 -34.23499 1.00000 -34.23499 1.00000
+ 117 -34.23214 1.00000 -34.23214 1.00000
+ 118 -34.23205 1.00000 -34.23205 1.00000
+ 119 -34.19950 1.00000 -34.19950 1.00000
+ 120 -34.19854 1.00000 -34.19854 1.00000
+ 121 -34.19531 1.00000 -34.19531 1.00000
+ 122 -34.18882 1.00000 -34.18882 1.00000
+ 123 -34.18401 1.00000 -34.18401 1.00000
+ 124 -34.18069 1.00000 -34.18069 1.00000
+ 125 -34.18062 1.00000 -34.18062 1.00000
+ 126 -34.17998 1.00000 -34.17998 1.00000
+ 127 -34.17820 1.00000 -34.17820 1.00000
+ 128 -34.17752 1.00000 -34.17752 1.00000
+ 129 -34.17622 1.00000 -34.17622 1.00000
+ 130 -34.17461 1.00000 -34.17461 1.00000
+ 131 -34.17202 1.00000 -34.17202 1.00000
+ 132 -34.16983 1.00000 -34.16983 1.00000
+ 133 -34.16899 1.00000 -34.16899 1.00000
+ 134 -34.16657 1.00000 -34.16657 1.00000
+ 135 -34.16606 1.00000 -34.16606 1.00000
+ 136 -34.16419 1.00000 -34.16419 1.00000
+ 137 -34.16358 1.00000 -34.16358 1.00000
+ 138 -34.16261 1.00000 -34.16261 1.00000
+ 139 -34.16072 1.00000 -34.16072 1.00000
+ 140 -34.16072 1.00000 -34.16072 1.00000
+ 141 -34.15814 1.00000 -34.15814 1.00000
+ 142 -34.15780 1.00000 -34.15780 1.00000
+ 143 -34.15647 1.00000 -34.15647 1.00000
+ 144 -34.15601 1.00000 -34.15601 1.00000
+ 145 -34.15509 1.00000 -34.15509 1.00000
+ 146 -34.15418 1.00000 -34.15418 1.00000
+ 147 -34.15254 1.00000 -34.15254 1.00000
+ 148 -34.14991 1.00000 -34.14991 1.00000
+ 149 -34.14900 1.00000 -34.14900 1.00000
+ 150 -34.14144 1.00000 -34.14144 1.00000
+ 151 -34.14063 1.00000 -34.14063 1.00000
+ 152 -34.14010 1.00000 -34.14010 1.00000
+ 153 -34.13792 1.00000 -34.13792 1.00000
+ 154 -34.13772 1.00000 -34.13772 1.00000
+ 155 -34.13594 1.00000 -34.13594 1.00000
+ 156 -34.13563 1.00000 -34.13563 1.00000
+ 157 -34.13217 1.00000 -34.13217 1.00000
+ 158 -34.13162 1.00000 -34.13162 1.00000
+ 159 -34.13160 1.00000 -34.13160 1.00000
+ 160 -34.13141 1.00000 -34.13141 1.00000
+ 161 -34.13096 1.00000 -34.13096 1.00000
+ 162 -34.12769 1.00000 -34.12769 1.00000
+ 163 -34.12548 1.00000 -34.12548 1.00000
+ 164 -34.12312 1.00000 -34.12312 1.00000
+ 165 -34.12243 1.00000 -34.12243 1.00000
+ 166 -34.12011 1.00000 -34.12011 1.00000
+ 167 -34.12002 1.00000 -34.12002 1.00000
+ 168 -34.11951 1.00000 -34.11951 1.00000
+ 169 -34.11696 1.00000 -34.11696 1.00000
+ 170 -34.05211 1.00000 -34.05211 1.00000
+ 171 -34.05083 1.00000 -34.05083 1.00000
+ 172 -34.05063 1.00000 -34.05063 1.00000
+ 173 -34.04993 1.00000 -34.04993 1.00000
+ 174 -34.04991 1.00000 -34.04991 1.00000
+ 175 -34.04948 1.00000 -34.04948 1.00000
+ 176 -34.04922 1.00000 -34.04922 1.00000
+ 177 -34.04905 1.00000 -34.04905 1.00000
+ 178 -34.03985 1.00000 -34.03985 1.00000
+ 179 -34.03893 1.00000 -34.03893 1.00000
+ 180 -34.03868 1.00000 -34.03868 1.00000
+ 181 -34.03809 1.00000 -34.03809 1.00000
+ 182 -34.03323 1.00000 -34.03323 1.00000
+ 183 -34.03139 1.00000 -34.03139 1.00000
+ 184 -34.03066 1.00000 -34.03066 1.00000
+ 185 -34.03009 1.00000 -34.03009 1.00000
+ 186 -34.01946 1.00000 -34.01946 1.00000
+ 187 -34.01934 1.00000 -34.01934 1.00000
+ 188 -12.72559 1.00000 -12.72559 1.00000
+ 189 -12.14348 1.00000 -12.14348 1.00000
+ 190 -12.13574 1.00000 -12.13574 1.00000
+ 191 -12.07065 1.00000 -12.07065 1.00000
+ 192 -12.04788 1.00000 -12.04788 1.00000
+ 193 -12.02031 1.00000 -12.02031 1.00000
+ 194 -12.01256 1.00000 -12.01256 1.00000
+ 195 -11.98552 1.00000 -11.98552 1.00000
+ 196 -11.94459 1.00000 -11.94459 1.00000
+ 197 -11.88049 1.00000 -11.88049 1.00000
+ 198 -11.86283 1.00000 -11.86283 1.00000
+ 199 -11.85301 1.00000 -11.85301 1.00000
+ 200 -11.76920 1.00000 -11.76920 1.00000
+ 201 -11.66375 1.00000 -11.66375 1.00000
+ 202 -11.65359 1.00000 -11.65359 1.00000
+ 203 -11.64460 1.00000 -11.64460 1.00000
+ 204 -11.59607 1.00000 -11.59607 1.00000
+ 205 -11.49702 1.00000 -11.49702 1.00000
+ 206 -11.47660 1.00000 -11.47660 1.00000
+ 207 -11.46474 1.00000 -11.46474 1.00000
+ 208 -11.44760 1.00000 -11.44760 1.00000
+ 209 -11.43466 1.00000 -11.43466 1.00000
+ 210 -11.43403 1.00000 -11.43403 1.00000
+ 211 -11.43251 1.00000 -11.43251 1.00000
+ 212 -11.40502 1.00000 -11.40502 1.00000
+ 213 -11.36378 1.00000 -11.36378 1.00000
+ 214 -11.34415 1.00000 -11.34415 1.00000
+ 215 -11.33608 1.00000 -11.33608 1.00000
+ 216 -11.33074 1.00000 -11.33074 1.00000
+ 217 -11.32698 1.00000 -11.32698 1.00000
+ 218 -11.32292 1.00000 -11.32292 1.00000
+ 219 -11.30695 1.00000 -11.30695 1.00000
+ 220 -11.29486 1.00000 -11.29486 1.00000
+ 221 -11.28536 1.00000 -11.28536 1.00000
+ 222 -11.28374 1.00000 -11.28374 1.00000
+ 223 -11.27507 1.00000 -11.27507 1.00000
+ 224 -11.26895 1.00000 -11.26895 1.00000
+ 225 -11.25403 1.00000 -11.25403 1.00000
+ 226 -11.24071 1.00000 -11.24071 1.00000
+ 227 -11.23875 1.00000 -11.23875 1.00000
+ 228 -11.23180 1.00000 -11.23180 1.00000
+ 229 -11.22375 1.00000 -11.22375 1.00000
+ 230 -11.14809 1.00000 -11.14809 1.00000
+ 231 -11.04865 1.00000 -11.04865 1.00000
+ 232 -11.02860 1.00000 -11.02860 1.00000
+ 233 -11.00592 1.00000 -11.00592 1.00000
+ 234 -10.99252 1.00000 -10.99252 1.00000
+ 235 -10.98439 1.00000 -10.98439 1.00000
+ 236 0.16843 1.00000 0.16843 1.00000
+ 237 0.16929 1.00000 0.16929 1.00000
+ 238 0.17030 1.00000 0.17030 1.00000
+ 239 0.26260 1.00000 0.26260 1.00000
+ 240 0.71536 1.00000 0.71536 1.00000
+ 241 0.71989 1.00000 0.71989 1.00000
+ 242 0.72038 1.00000 0.72038 1.00000
+ 243 0.98903 1.00000 0.98903 1.00000
+ 244 0.98948 1.00000 0.98948 1.00000
+ 245 1.00045 1.00000 1.00045 1.00000
+ 246 1.00122 1.00000 1.00122 1.00000
+ 247 1.03637 1.00000 1.03637 1.00000
+ 248 1.07970 1.00000 1.07970 1.00000
+ 249 1.17784 1.00000 1.17784 1.00000
+ 250 1.19460 1.00000 1.19460 1.00000
+ 251 1.20045 1.00000 1.20045 1.00000
+ 252 1.22355 1.00000 1.22355 1.00000
+ 253 1.24450 1.00000 1.24450 1.00000
+ 254 1.24682 1.00000 1.24682 1.00000
+ 255 1.25570 1.00000 1.25570 1.00000
+ 256 1.28046 1.00000 1.28046 1.00000
+ 257 1.28466 1.00000 1.28466 1.00000
+ 258 1.29711 1.00000 1.29711 1.00000
+ 259 1.31616 1.00000 1.31616 1.00000
+ 260 1.35367 1.00000 1.35367 1.00000
+ 261 1.37158 1.00000 1.37158 1.00000
+ 262 1.37445 1.00000 1.37445 1.00000
+ 263 1.38186 1.00000 1.38186 1.00000
+ 264 1.40490 1.00000 1.40490 1.00000
+ 265 1.48219 1.00000 1.48219 1.00000
+ 266 1.50332 1.00000 1.50332 1.00000
+ 267 1.52632 1.00000 1.52632 1.00000
+ 268 1.53476 1.00000 1.53476 1.00000
+ 269 1.57236 1.00000 1.57236 1.00000
+ 270 1.69339 1.00000 1.69339 1.00000
+ 271 1.72523 1.00000 1.72523 1.00000
+ 272 1.76201 1.00000 1.76201 1.00000
+ 273 1.77209 1.00000 1.77209 1.00000
+ 274 1.79532 1.00000 1.79532 1.00000
+ 275 1.87297 1.00000 1.87297 1.00000
+ 276 1.91771 1.00000 1.91771 1.00000
+ 277 2.03454 1.00000 2.03454 1.00000
+ 278 2.04202 1.00000 2.04202 1.00000
+ 279 2.06682 1.00000 2.06682 1.00000
+ 280 2.08381 1.00000 2.08381 1.00000
+ 281 2.11642 1.00000 2.11642 1.00000
+ 282 2.14376 1.00000 2.14376 1.00000
+ 283 2.18157 1.00000 2.18157 1.00000
+ 284 2.20075 1.00000 2.20075 1.00000
+ 285 2.20128 1.00000 2.20128 1.00000
+ 286 2.23562 1.00000 2.23562 1.00000
+ 287 2.24848 1.00000 2.24848 1.00000
+ 288 2.34849 1.00000 2.34849 1.00000
+ 289 2.37494 1.00000 2.37494 1.00000
+ 290 2.40856 1.00000 2.40856 1.00000
+ 291 2.47914 1.00000 2.47914 1.00000
+ 292 2.54254 1.00000 2.54254 1.00000
+ 293 2.55149 1.00000 2.55149 1.00000
+ 294 2.59717 1.00000 2.59717 1.00000
+ 295 2.60874 1.00000 2.60874 1.00000
+ 296 2.73598 1.00000 2.73598 1.00000
+ 297 2.86910 1.00000 2.86910 1.00000
+ 298 2.95216 1.00000 2.95216 1.00000
+ 299 2.95447 1.00000 2.95447 1.00000
+ 300 2.96903 1.00000 2.96903 1.00000
+ 301 2.97942 1.00000 2.97942 1.00000
+ 302 2.98023 1.00000 2.98023 1.00000
+ 303 2.98780 1.00000 2.98780 1.00000
+ 304 3.01052 1.00000 3.01052 1.00000
+ 305 3.11829 1.00000 3.11829 1.00000
+ 306 3.12999 1.00000 3.12999 1.00000
+ 307 3.47224 1.00000 3.47224 1.00000
+ 308 3.47568 1.00000 3.47568 1.00000
+ 309 3.49889 1.00000 3.49889 1.00000
+ 310 3.50383 1.00000 3.50383 1.00000
+ 311 3.51718 1.00000 3.51718 1.00000
+ 312 3.52098 1.00000 3.52098 1.00000
+ 313 3.53794 1.00000 3.53794 1.00000
+ 314 3.54941 1.00000 3.54941 1.00000
+ 315 3.55431 1.00000 3.55431 1.00000
+ 316 3.56032 1.00000 3.56032 1.00000
+ 317 3.57885 1.00000 3.57885 1.00000
+ 318 3.64294 1.00000 3.64294 1.00000
+ 319 3.64605 1.00000 3.64605 1.00000
+ 320 3.64607 1.00000 3.64607 1.00000
+ 321 3.65581 1.00000 3.65581 1.00000
+ 322 3.67892 1.00000 3.67892 1.00000
+ 323 3.68323 1.00000 3.68323 1.00000
+ 324 3.69866 1.00000 3.69866 1.00000
+ 325 3.72552 1.00000 3.72552 1.00000
+ 326 3.75708 0.99999 3.75708 0.99999
+ 327 3.75840 0.99999 3.75840 0.99999
+ 328 3.76442 0.99999 3.76442 0.99999
+ 329 3.80858 0.99999 3.80858 0.99999
+ 330 3.81295 0.99999 3.81295 0.99999
+ 331 3.83088 0.99999 3.83088 0.99999
+ 332 3.83250 0.99999 3.83250 0.99999
+ 333 3.83324 0.99999 3.83324 0.99999
+ 334 3.83826 0.99998 3.83826 0.99998
+ 335 3.85634 0.99998 3.85634 0.99998
+ 336 3.86537 0.99998 3.86537 0.99998
+ 337 3.89185 0.99997 3.89185 0.99997
+ 338 3.89485 0.99997 3.89485 0.99997
+ 339 3.90542 0.99997 3.90542 0.99997
+ 340 3.93005 0.99996 3.93005 0.99996
+ 341 3.95252 0.99995 3.95252 0.99995
+ 342 3.95720 0.99995 3.95720 0.99995
+ 343 3.97413 0.99994 3.97413 0.99994
+ 344 3.97435 0.99994 3.97435 0.99994
+ 345 4.00973 0.99991 4.00973 0.99991
+ 346 4.01215 0.99991 4.01215 0.99991
+ 347 4.02177 0.99990 4.02177 0.99990
+ 348 4.03279 0.99989 4.03279 0.99989
+ 349 4.08170 0.99982 4.08170 0.99982
+ 350 4.08255 0.99982 4.08255 0.99982
+ 351 4.08941 0.99981 4.08941 0.99981
+ 352 4.12782 0.99972 4.12782 0.99972
+ 353 4.13418 0.99970 4.13418 0.99970
+ 354 4.13513 0.99970 4.13513 0.99970
+ 355 4.14130 0.99968 4.14130 0.99968
+ 356 4.16080 0.99961 4.16080 0.99961
+ 357 4.17107 0.99957 4.17107 0.99957
+ 358 4.18051 0.99953 4.18051 0.99953
+ 359 4.19514 0.99945 4.19514 0.99945
+ 360 4.20766 0.99938 4.20766 0.99938
+ 361 4.21125 0.99936 4.21125 0.99936
+ 362 4.21479 0.99933 4.21479 0.99933
+ 363 4.21737 0.99932 4.21737 0.99932
+ 364 4.29397 0.99853 4.29397 0.99853
+ 365 4.31188 0.99825 4.31188 0.99825
+ 366 4.35771 0.99723 4.35771 0.99723
+ 367 4.41113 0.99528 4.41113 0.99528
+ 368 4.41749 0.99497 4.41749 0.99497
+ 369 4.44739 0.99323 4.44739 0.99323
+ 370 4.49794 0.98883 4.49794 0.98883
+ 371 4.53053 0.98459 4.53053 0.98459
+ 372 4.53410 0.98404 4.53410 0.98404
+ 373 4.55061 0.98123 4.55061 0.98123
+ 374 4.57011 0.97728 4.57011 0.97728
+ 375 4.73606 0.89108 4.73606 0.89108
+ 376 4.79009 0.82659 4.79009 0.82659
+ 377 4.88993 0.63720 4.88993 0.63720
+ 378 4.89090 0.63493 4.89090 0.63493
+ 379 4.89567 0.62383 4.89567 0.62383
+ 380 9.71146 0.00000 9.71146 0.00000
+ 381 12.11154 0.00000 12.11154 0.00000
+ 382 12.13154 0.00000 12.13154 0.00000
+ 383 12.70890 0.00000 12.70890 0.00000
+ 384 12.71670 0.00000 12.71670 0.00000
+ 385 12.82900 0.00000 12.82900 0.00000
+ 386 12.85132 0.00000 12.85132 0.00000
+ 387 12.85332 0.00000 12.85332 0.00000
+ 388 12.85445 0.00000 12.85445 0.00000
+ 389 12.92874 0.00000 12.92874 0.00000
+ 390 12.95631 0.00000 12.95631 0.00000
+ 391 12.98227 0.00000 12.98227 0.00000
+ 392 13.04163 0.00000 13.04163 0.00000
+ 393 13.30585 0.00000 13.30585 0.00000
+ 394 13.34104 0.00000 13.34104 0.00000
+ 395 13.37924 0.00000 13.37924 0.00000
+ 396 13.46465 0.00000 13.46465 0.00000
+ 397 14.12028 0.00000 14.12028 0.00000
+ 398 14.14285 0.00000 14.14285 0.00000
+ 399 14.14709 0.00000 14.14709 0.00000
+ 400 14.15821 0.00000 14.15821 0.00000
+ 401 14.19676 0.00000 14.19676 0.00000
+ 402 14.20062 0.00000 14.20062 0.00000
+ 403 14.27756 0.00000 14.27756 0.00000
+ 404 14.75311 0.00000 14.75311 0.00000
+ 405 14.75538 0.00000 14.75538 0.00000
+ 406 14.76875 0.00000 14.76875 0.00000
+ 407 14.79248 0.00000 14.79248 0.00000
+ 408 14.79519 0.00000 14.79519 0.00000
+ 409 14.82204 0.00000 14.82204 0.00000
+ 410 15.01247 0.00000 15.01247 0.00000
+ 411 15.02329 0.00000 15.02329 0.00000
+ 412 15.08479 0.00000 15.08479 0.00000
+ 413 15.10213 0.00000 15.10213 0.00000
+ 414 15.11251 0.00000 15.11251 0.00000
+ 415 15.15040 0.00000 15.15040 0.00000
+ 416 15.18178 0.00000 15.18178 0.00000
+ 417 15.38508 0.00000 15.38508 0.00000
+ 418 15.42776 0.00000 15.42776 0.00000
+ 419 15.48189 0.00000 15.48189 0.00000
+ 420 15.50624 0.00000 15.50624 0.00000
+ 421 15.51285 0.00000 15.51285 0.00000
+ 422 15.54030 0.00000 15.54030 0.00000
+ 423 15.56207 0.00000 15.56207 0.00000
+ 424 15.58926 0.00000 15.58926 0.00000
+ 425 15.60070 0.00000 15.60070 0.00000
+ 426 15.66410 0.00000 15.66410 0.00000
+ 427 15.68238 0.00000 15.68238 0.00000
+ 428 15.70352 0.00000 15.70352 0.00000
+ 429 15.70496 0.00000 15.70496 0.00000
+ 430 15.74885 0.00000 15.74885 0.00000
+ 431 16.12095 0.00000 16.12095 0.00000
+ 432 16.15526 0.00000 16.15526 0.00000
+ 433 16.19917 0.00000 16.19917 0.00000
+ 434 16.20784 0.00000 16.20784 0.00000
+ 435 16.25996 0.00000 16.25996 0.00000
+ 436 16.26057 0.00000 16.26057 0.00000
+ 437 16.30757 0.00000 16.30757 0.00000
+ 438 16.32140 0.00000 16.32140 0.00000
+ 439 16.55811 0.00000 16.55811 0.00000
+ 440 16.56480 0.00000 16.56480 0.00000
+ 441 16.60048 0.00000 16.60048 0.00000
+ 442 16.61980 0.00000 16.61980 0.00000
+ 443 16.62475 0.00000 16.62475 0.00000
+ 444 16.62765 0.00000 16.62765 0.00000
+ 445 16.67345 0.00000 16.67345 0.00000
+ 446 16.69317 0.00000 16.69317 0.00000
+ 447 16.69766 0.00000 16.69766 0.00000
+ 448 16.71541 0.00000 16.71541 0.00000
+ 449 16.75012 0.00000 16.75012 0.00000
+ 450 16.75403 0.00000 16.75403 0.00000
+ 451 16.81743 0.00000 16.81743 0.00000
+ 452 16.83316 0.00000 16.83316 0.00000
+ 453 17.03313 0.00000 17.03313 0.00000
+ 454 17.04055 0.00000 17.04055 0.00000
+ 455 17.07972 0.00000 17.07972 0.00000
+ 456 17.09264 0.00000 17.09264 0.00000
+ 457 17.12562 0.00000 17.12562 0.00000
+ 458 17.27516 0.00000 17.27516 0.00000
+
+Fermi level: 4.94625
+
+Gap: 4.816 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01807 0.03623 -0.02023
+ 1 Mg 0.05007 0.00846 -0.02764
+ 2 Mg 0.03497 -0.02726 -0.00905
+ 3 Mg 0.04778 0.00808 -0.02638
+ 4 Mg 0.02118 0.01905 -0.00371
+ 5 Mg -0.00850 0.01259 0.03427
+ 6 Mg -0.04201 0.00943 -0.00790
+ 7 Mg -0.00369 -0.00062 0.00204
+ 8 Mg 0.00000 -0.00000 0.00000
+ 9 Mg -0.02359 -0.00663 0.00586
+ 10 Mg -0.02943 -0.01900 -0.01333
+ 11 Mg -0.02941 0.02239 0.00759
+ 12 Mg -0.02935 -0.00496 0.01620
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.00091 0.01108 0.00174
+ 15 Mg -0.03484 0.01449 -0.00733
+ 16 Mg -0.01833 -0.00045 0.01728
+ 17 Mg 0.01207 0.01857 -0.03775
+ 18 Mg 0.00000 -0.00000 -0.00000
+ 19 Mg -0.01207 -0.01857 0.03775
+ 20 Mg -0.00668 -0.02059 -0.01840
+ 21 Mg -0.00768 -0.02168 0.03080
+ 22 Mg 0.01849 -0.01234 -0.01820
+ 23 Mg 0.01531 0.02995 -0.01710
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.01531 -0.02995 0.01710
+ 26 Mg -0.01849 0.01234 0.01820
+ 27 Mg 0.00768 0.02168 -0.03080
+ 28 Mg 0.00668 0.02059 0.01840
+ 29 Mg 0.00369 0.00062 -0.00204
+ 30 Mg 0.04201 -0.00943 0.00790
+ 31 Mg 0.01833 0.00045 -0.01728
+ 32 Mg 0.03484 -0.01449 0.00733
+ 33 Mg 0.00091 -0.01108 -0.00174
+ 34 Mg 0.02935 0.00496 -0.01620
+ 35 Mg 0.02941 -0.02239 -0.00759
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02943 0.01900 0.01333
+ 38 Mg 0.02359 0.00663 -0.00586
+ 39 Mg -0.05007 -0.00846 0.02764
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00850 -0.01259 -0.03427
+ 42 Mg -0.02118 -0.01905 0.00371
+ 43 Mg -0.04778 -0.00808 0.02638
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.03497 0.02726 0.00905
+ 46 Mg -0.01807 -0.03623 0.02023
+ 47 O -0.05225 0.01510 -0.04324
+ 48 O 0.03190 0.01054 -0.04314
+ 49 O 0.00196 0.00326 -0.00639
+ 50 O -0.01453 -0.01361 0.00388
+ 51 O -0.03190 -0.01054 0.04314
+ 52 O -0.02322 -0.01948 0.06069
+ 53 O 0.05225 -0.01510 0.04324
+ 54 O 0.00612 0.00312 0.00559
+ 55 O -0.06680 0.00426 -0.01100
+ 56 O 0.01453 0.01361 -0.00388
+ 57 O 0.02545 0.03587 -0.03395
+ 58 O -0.00196 -0.00326 0.00639
+ 59 O 0.00174 -0.00406 0.01662
+ 60 O 0.04993 -0.02313 -0.00766
+ 61 O 0.00198 0.00059 0.00376
+ 62 O 0.01229 0.00022 -0.01457
+ 63 O -0.00078 -0.00222 -0.00854
+ 64 O 0.01351 -0.02165 0.06463
+ 65 O -0.00125 0.00201 -0.00165
+ 66 O 0.01826 0.00494 -0.00230
+ 67 O 0.01575 -0.02114 0.02205
+ 68 O 0.05050 -0.04219 0.00294
+ 69 O -0.01393 0.00200 -0.00989
+ 70 O 0.00710 -0.00173 0.00139
+ 71 O -0.00110 0.00688 0.00012
+ 72 O 0.01212 0.05277 -0.03751
+ 73 O 0.05435 0.00404 -0.00447
+ 74 O -0.01826 -0.00494 0.00230
+ 75 O 0.00125 -0.00201 0.00165
+ 76 O 0.00078 0.00222 0.00854
+ 77 O -0.01229 -0.00022 0.01457
+ 78 O -0.00198 -0.00059 -0.00376
+ 79 O -0.01393 0.00880 0.01183
+ 80 O -0.01212 -0.05277 0.03751
+ 81 O 0.00110 -0.00688 -0.00012
+ 82 O 0.01393 -0.00200 0.00989
+ 83 O -0.05050 0.04219 -0.00294
+ 84 O -0.01575 0.02114 -0.02205
+ 85 O 0.06680 -0.00426 0.01100
+ 86 O -0.00612 -0.00312 -0.00559
+ 87 O -0.05435 -0.00404 0.00447
+ 88 O 0.02322 0.01948 -0.06069
+ 89 O -0.04993 0.02313 0.00766
+ 90 O -0.00174 0.00406 -0.01662
+ 91 O 0.01393 -0.00880 -0.01183
+ 92 O -0.02545 -0.03587 0.03395
+ 93 O -0.01351 0.02165 -0.06463
+ 94 O -0.00710 0.00173 -0.00139
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301884 0.082014 7.814228 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.625198 -2.180220 7.120570 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.176557 5.261761 7.815794 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436446 2.892097 7.095811 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.867727 0.141875 7.794826 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716488 0.571326 6.389183 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.627396 -2.179223 7.121276 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000027 -1.736486 5.671338 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.030119 5.190470 7.792952 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.579746 5.648401 6.379989 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712291 2.905845 7.092707 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856457 3.328194 5.671522 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.409662 0.607936 6.362479 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.849649 1.011595 4.952715 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.727826 1.458307 3.574952 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.135813 -1.755223 5.736498 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000767 -0.849498 2.770486 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.588761 5.688837 6.431183 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004460 6.078700 4.973198 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.560507 6.517917 3.537103 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280408 3.339936 5.674972 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856021 4.184815 2.832013 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.984894 1.006834 4.969881 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.419927 1.446051 3.533787 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.835625 1.835914 2.075802 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136607 -0.868236 2.835646 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.509184 -0.425498 1.385709 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.152213 6.066444 4.932033 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.574738 6.513156 3.554270 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.014724 6.916815 2.144505 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280844 4.196557 2.835462 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712096 4.618906 1.414278 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.004133 1.876349 2.126996 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.454506 2.334281 0.714033 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.761778 -0.424501 1.386415 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140875 6.953425 2.117801 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.556660 7.382876 0.712159 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.860832 4.632654 1.411174 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.600944 2.262990 0.691191 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.726271 7.442737 0.692756 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280968 -0.140681 4.598844 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.281753 7.671370 3.888768 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420854 4.912779 4.600359 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.137085 2.606838 3.898245 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.857366 -0.146619 4.618217 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839093 0.288641 3.196254 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856582 7.665432 3.908141 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.849430 8.105405 2.478967 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.270367 8.535124 1.068167 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712699 4.917913 4.608740 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.993601 5.351998 3.186484 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003533 2.611972 3.906626 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.697204 3.047904 2.484219 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.139507 3.475765 1.064883 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.708488 0.289507 3.183435 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.912091 0.766130 1.880459 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.851417 1.156384 0.354872 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.720997 8.101123 2.485182 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.803037 8.438439 1.129095 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.605423 6.296989 8.134211 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.857510 5.350863 3.191673 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716126 5.777472 1.775938 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.988645 6.211350 0.357900 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570972 3.045948 2.489265 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000326 3.467334 1.061060 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560564 1.311188 8.155313 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.290105 0.723462 1.776543 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.818964 1.227762 0.372774 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.227424 -0.913689 7.377890 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.427031 6.368366 8.152112 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.336477 6.758621 6.626526 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.715899 7.235244 5.323549 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425830 5.786483 1.772003 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863823 6.213563 0.351671 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424712 4.057417 7.445925 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564258 1.313400 8.149085 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.140512 1.747279 6.731046 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.566877 2.173888 5.315311 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.845980 -1.010373 7.438817 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.425043 -0.580654 6.028018 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.865718 6.801289 6.730442 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.414706 7.236109 5.310730 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.715120 4.048986 7.442102 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.272818 4.476847 6.022766 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001444 1.738268 6.734982 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.569214 2.172753 5.320501 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703389 -0.576372 6.021803 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853415 4.478802 6.017720 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:43:11 -489.020998 -4.04 -0.0000
+iter: 2 23:43:18 -489.018896 -5.04 -3.49 -0.0000
+iter: 3 23:43:26 -489.018312c -5.21 -3.72 -0.0000
+iter: 4 23:43:34 -489.018208c -5.74 -3.96 -0.0000
+iter: 5 23:43:43 -489.018200c -5.83 -4.17c -0.0000
+iter: 6 23:43:51 -489.018187c -6.49 -4.42c -0.0000
+iter: 7 23:43:59 -489.018187c -6.99 -4.58c -0.0000
+iter: 8 23:44:06 -489.018203c -7.57c -4.64c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +187.115846
+Potential: -26.695368
+External: +0.000000
+XC: -641.797435
+Entropy (-ST): -0.682606
+Local: -7.299944
+SIC: +0.000000
+--------------------------
+Free energy: -489.359506
+Extrapolated: -489.018203
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.49717 1.00000 -67.49717 1.00000
+ 1 -67.49321 1.00000 -67.49321 1.00000
+ 2 -67.49297 1.00000 -67.49297 1.00000
+ 3 -67.49197 1.00000 -67.49197 1.00000
+ 4 -67.49173 1.00000 -67.49173 1.00000
+ 5 -67.48845 1.00000 -67.48845 1.00000
+ 6 -67.48699 1.00000 -67.48699 1.00000
+ 7 -67.48636 1.00000 -67.48636 1.00000
+ 8 -67.48584 1.00000 -67.48584 1.00000
+ 9 -67.48571 1.00000 -67.48571 1.00000
+ 10 -67.48465 1.00000 -67.48465 1.00000
+ 11 -67.48367 1.00000 -67.48367 1.00000
+ 12 -67.48232 1.00000 -67.48232 1.00000
+ 13 -67.48195 1.00000 -67.48195 1.00000
+ 14 -67.48097 1.00000 -67.48097 1.00000
+ 15 -67.48031 1.00000 -67.48031 1.00000
+ 16 -67.48006 1.00000 -67.48006 1.00000
+ 17 -67.47980 1.00000 -67.47980 1.00000
+ 18 -67.47901 1.00000 -67.47901 1.00000
+ 19 -67.47863 1.00000 -67.47863 1.00000
+ 20 -67.47800 1.00000 -67.47800 1.00000
+ 21 -67.47798 1.00000 -67.47798 1.00000
+ 22 -67.47649 1.00000 -67.47649 1.00000
+ 23 -67.47634 1.00000 -67.47634 1.00000
+ 24 -67.42173 1.00000 -67.42173 1.00000
+ 25 -67.40349 1.00000 -67.40349 1.00000
+ 26 -67.40349 1.00000 -67.40349 1.00000
+ 27 -67.38212 1.00000 -67.38212 1.00000
+ 28 -67.38210 1.00000 -67.38210 1.00000
+ 29 -67.37944 1.00000 -67.37944 1.00000
+ 30 -67.37941 1.00000 -67.37941 1.00000
+ 31 -67.36766 1.00000 -67.36766 1.00000
+ 32 -67.36763 1.00000 -67.36763 1.00000
+ 33 -67.36598 1.00000 -67.36598 1.00000
+ 34 -67.36557 1.00000 -67.36557 1.00000
+ 35 -67.36499 1.00000 -67.36499 1.00000
+ 36 -67.36472 1.00000 -67.36472 1.00000
+ 37 -67.36296 1.00000 -67.36296 1.00000
+ 38 -67.36294 1.00000 -67.36294 1.00000
+ 39 -67.35646 1.00000 -67.35646 1.00000
+ 40 -67.35635 1.00000 -67.35635 1.00000
+ 41 -67.27459 1.00000 -67.27459 1.00000
+ 42 -67.27458 1.00000 -67.27458 1.00000
+ 43 -67.27457 1.00000 -67.27457 1.00000
+ 44 -67.27455 1.00000 -67.27455 1.00000
+ 45 -67.25906 1.00000 -67.25906 1.00000
+ 46 -67.25906 1.00000 -67.25906 1.00000
+ 47 -34.31096 1.00000 -34.31096 1.00000
+ 48 -34.30117 1.00000 -34.30117 1.00000
+ 49 -34.29582 1.00000 -34.29582 1.00000
+ 50 -34.29551 1.00000 -34.29551 1.00000
+ 51 -34.29362 1.00000 -34.29362 1.00000
+ 52 -34.29361 1.00000 -34.29361 1.00000
+ 53 -34.29144 1.00000 -34.29144 1.00000
+ 54 -34.28928 1.00000 -34.28928 1.00000
+ 55 -34.28890 1.00000 -34.28890 1.00000
+ 56 -34.28623 1.00000 -34.28623 1.00000
+ 57 -34.28555 1.00000 -34.28555 1.00000
+ 58 -34.28271 1.00000 -34.28271 1.00000
+ 59 -34.28234 1.00000 -34.28234 1.00000
+ 60 -34.28218 1.00000 -34.28218 1.00000
+ 61 -34.28187 1.00000 -34.28187 1.00000
+ 62 -34.27948 1.00000 -34.27948 1.00000
+ 63 -34.27897 1.00000 -34.27897 1.00000
+ 64 -34.27875 1.00000 -34.27875 1.00000
+ 65 -34.27831 1.00000 -34.27831 1.00000
+ 66 -34.27704 1.00000 -34.27704 1.00000
+ 67 -34.27701 1.00000 -34.27701 1.00000
+ 68 -34.27574 1.00000 -34.27574 1.00000
+ 69 -34.27446 1.00000 -34.27446 1.00000
+ 70 -34.27411 1.00000 -34.27411 1.00000
+ 71 -34.27119 1.00000 -34.27119 1.00000
+ 72 -34.27074 1.00000 -34.27074 1.00000
+ 73 -34.27048 1.00000 -34.27048 1.00000
+ 74 -34.26896 1.00000 -34.26896 1.00000
+ 75 -34.26883 1.00000 -34.26883 1.00000
+ 76 -34.26794 1.00000 -34.26794 1.00000
+ 77 -34.26784 1.00000 -34.26784 1.00000
+ 78 -34.26613 1.00000 -34.26613 1.00000
+ 79 -34.26546 1.00000 -34.26546 1.00000
+ 80 -34.26544 1.00000 -34.26544 1.00000
+ 81 -34.26542 1.00000 -34.26542 1.00000
+ 82 -34.26274 1.00000 -34.26274 1.00000
+ 83 -34.26136 1.00000 -34.26136 1.00000
+ 84 -34.26111 1.00000 -34.26111 1.00000
+ 85 -34.26021 1.00000 -34.26021 1.00000
+ 86 -34.25999 1.00000 -34.25999 1.00000
+ 87 -34.25827 1.00000 -34.25827 1.00000
+ 88 -34.25773 1.00000 -34.25773 1.00000
+ 89 -34.25678 1.00000 -34.25678 1.00000
+ 90 -34.25660 1.00000 -34.25660 1.00000
+ 91 -34.25597 1.00000 -34.25597 1.00000
+ 92 -34.25506 1.00000 -34.25506 1.00000
+ 93 -34.25489 1.00000 -34.25489 1.00000
+ 94 -34.25448 1.00000 -34.25448 1.00000
+ 95 -34.25393 1.00000 -34.25393 1.00000
+ 96 -34.25297 1.00000 -34.25297 1.00000
+ 97 -34.25276 1.00000 -34.25276 1.00000
+ 98 -34.25226 1.00000 -34.25226 1.00000
+ 99 -34.25012 1.00000 -34.25012 1.00000
+ 100 -34.24886 1.00000 -34.24886 1.00000
+ 101 -34.24849 1.00000 -34.24849 1.00000
+ 102 -34.24778 1.00000 -34.24778 1.00000
+ 103 -34.24741 1.00000 -34.24741 1.00000
+ 104 -34.24698 1.00000 -34.24698 1.00000
+ 105 -34.24648 1.00000 -34.24648 1.00000
+ 106 -34.24386 1.00000 -34.24386 1.00000
+ 107 -34.24381 1.00000 -34.24381 1.00000
+ 108 -34.24378 1.00000 -34.24378 1.00000
+ 109 -34.24222 1.00000 -34.24222 1.00000
+ 110 -34.24113 1.00000 -34.24113 1.00000
+ 111 -34.24029 1.00000 -34.24029 1.00000
+ 112 -34.23907 1.00000 -34.23907 1.00000
+ 113 -34.23783 1.00000 -34.23783 1.00000
+ 114 -34.23740 1.00000 -34.23740 1.00000
+ 115 -34.23720 1.00000 -34.23720 1.00000
+ 116 -34.23683 1.00000 -34.23683 1.00000
+ 117 -34.23398 1.00000 -34.23398 1.00000
+ 118 -34.23387 1.00000 -34.23387 1.00000
+ 119 -34.19657 1.00000 -34.19657 1.00000
+ 120 -34.19564 1.00000 -34.19564 1.00000
+ 121 -34.19262 1.00000 -34.19262 1.00000
+ 122 -34.18432 1.00000 -34.18432 1.00000
+ 123 -34.18035 1.00000 -34.18035 1.00000
+ 124 -34.17973 1.00000 -34.17973 1.00000
+ 125 -34.17922 1.00000 -34.17922 1.00000
+ 126 -34.17839 1.00000 -34.17839 1.00000
+ 127 -34.17743 1.00000 -34.17743 1.00000
+ 128 -34.17548 1.00000 -34.17548 1.00000
+ 129 -34.17389 1.00000 -34.17389 1.00000
+ 130 -34.17334 1.00000 -34.17334 1.00000
+ 131 -34.16881 1.00000 -34.16881 1.00000
+ 132 -34.16555 1.00000 -34.16555 1.00000
+ 133 -34.16535 1.00000 -34.16535 1.00000
+ 134 -34.16257 1.00000 -34.16257 1.00000
+ 135 -34.16255 1.00000 -34.16255 1.00000
+ 136 -34.16199 1.00000 -34.16199 1.00000
+ 137 -34.16179 1.00000 -34.16179 1.00000
+ 138 -34.15924 1.00000 -34.15924 1.00000
+ 139 -34.15889 1.00000 -34.15889 1.00000
+ 140 -34.15845 1.00000 -34.15845 1.00000
+ 141 -34.15621 1.00000 -34.15621 1.00000
+ 142 -34.15593 1.00000 -34.15593 1.00000
+ 143 -34.15477 1.00000 -34.15477 1.00000
+ 144 -34.15376 1.00000 -34.15376 1.00000
+ 145 -34.15192 1.00000 -34.15192 1.00000
+ 146 -34.15080 1.00000 -34.15080 1.00000
+ 147 -34.15012 1.00000 -34.15012 1.00000
+ 148 -34.14657 1.00000 -34.14657 1.00000
+ 149 -34.14578 1.00000 -34.14578 1.00000
+ 150 -34.13765 1.00000 -34.13765 1.00000
+ 151 -34.13675 1.00000 -34.13675 1.00000
+ 152 -34.13634 1.00000 -34.13634 1.00000
+ 153 -34.13436 1.00000 -34.13436 1.00000
+ 154 -34.13411 1.00000 -34.13411 1.00000
+ 155 -34.13271 1.00000 -34.13271 1.00000
+ 156 -34.13211 1.00000 -34.13211 1.00000
+ 157 -34.12908 1.00000 -34.12908 1.00000
+ 158 -34.12822 1.00000 -34.12822 1.00000
+ 159 -34.12795 1.00000 -34.12795 1.00000
+ 160 -34.12777 1.00000 -34.12777 1.00000
+ 161 -34.12739 1.00000 -34.12739 1.00000
+ 162 -34.12462 1.00000 -34.12462 1.00000
+ 163 -34.12234 1.00000 -34.12234 1.00000
+ 164 -34.12000 1.00000 -34.12000 1.00000
+ 165 -34.11941 1.00000 -34.11941 1.00000
+ 166 -34.11753 1.00000 -34.11753 1.00000
+ 167 -34.11738 1.00000 -34.11738 1.00000
+ 168 -34.11689 1.00000 -34.11689 1.00000
+ 169 -34.11406 1.00000 -34.11406 1.00000
+ 170 -34.05848 1.00000 -34.05848 1.00000
+ 171 -34.05719 1.00000 -34.05719 1.00000
+ 172 -34.05692 1.00000 -34.05692 1.00000
+ 173 -34.05624 1.00000 -34.05624 1.00000
+ 174 -34.05616 1.00000 -34.05616 1.00000
+ 175 -34.05566 1.00000 -34.05566 1.00000
+ 176 -34.05552 1.00000 -34.05552 1.00000
+ 177 -34.05520 1.00000 -34.05520 1.00000
+ 178 -34.04231 1.00000 -34.04231 1.00000
+ 179 -34.04193 1.00000 -34.04193 1.00000
+ 180 -34.04149 1.00000 -34.04149 1.00000
+ 181 -34.04057 1.00000 -34.04057 1.00000
+ 182 -34.03917 1.00000 -34.03917 1.00000
+ 183 -34.03704 1.00000 -34.03704 1.00000
+ 184 -34.03644 1.00000 -34.03644 1.00000
+ 185 -34.03586 1.00000 -34.03586 1.00000
+ 186 -34.02168 1.00000 -34.02168 1.00000
+ 187 -34.02158 1.00000 -34.02158 1.00000
+ 188 -12.72659 1.00000 -12.72659 1.00000
+ 189 -12.14385 1.00000 -12.14385 1.00000
+ 190 -12.13777 1.00000 -12.13777 1.00000
+ 191 -12.07130 1.00000 -12.07130 1.00000
+ 192 -12.04939 1.00000 -12.04939 1.00000
+ 193 -12.02173 1.00000 -12.02173 1.00000
+ 194 -12.01469 1.00000 -12.01469 1.00000
+ 195 -11.98490 1.00000 -11.98490 1.00000
+ 196 -11.94513 1.00000 -11.94513 1.00000
+ 197 -11.88206 1.00000 -11.88206 1.00000
+ 198 -11.86505 1.00000 -11.86505 1.00000
+ 199 -11.85162 1.00000 -11.85162 1.00000
+ 200 -11.76998 1.00000 -11.76998 1.00000
+ 201 -11.66378 1.00000 -11.66378 1.00000
+ 202 -11.65487 1.00000 -11.65487 1.00000
+ 203 -11.64642 1.00000 -11.64642 1.00000
+ 204 -11.59458 1.00000 -11.59458 1.00000
+ 205 -11.49580 1.00000 -11.49580 1.00000
+ 206 -11.47810 1.00000 -11.47810 1.00000
+ 207 -11.46673 1.00000 -11.46673 1.00000
+ 208 -11.45015 1.00000 -11.45015 1.00000
+ 209 -11.43630 1.00000 -11.43630 1.00000
+ 210 -11.43499 1.00000 -11.43499 1.00000
+ 211 -11.43450 1.00000 -11.43450 1.00000
+ 212 -11.40684 1.00000 -11.40684 1.00000
+ 213 -11.36405 1.00000 -11.36405 1.00000
+ 214 -11.34712 1.00000 -11.34712 1.00000
+ 215 -11.33811 1.00000 -11.33811 1.00000
+ 216 -11.33324 1.00000 -11.33324 1.00000
+ 217 -11.32687 1.00000 -11.32687 1.00000
+ 218 -11.32461 1.00000 -11.32461 1.00000
+ 219 -11.30906 1.00000 -11.30906 1.00000
+ 220 -11.29453 1.00000 -11.29453 1.00000
+ 221 -11.28794 1.00000 -11.28794 1.00000
+ 222 -11.28430 1.00000 -11.28430 1.00000
+ 223 -11.27634 1.00000 -11.27634 1.00000
+ 224 -11.27204 1.00000 -11.27204 1.00000
+ 225 -11.25599 1.00000 -11.25599 1.00000
+ 226 -11.24409 1.00000 -11.24409 1.00000
+ 227 -11.24188 1.00000 -11.24188 1.00000
+ 228 -11.23490 1.00000 -11.23490 1.00000
+ 229 -11.22635 1.00000 -11.22635 1.00000
+ 230 -11.14029 1.00000 -11.14029 1.00000
+ 231 -11.04019 1.00000 -11.04019 1.00000
+ 232 -11.02052 1.00000 -11.02052 1.00000
+ 233 -10.99814 1.00000 -10.99814 1.00000
+ 234 -10.98397 1.00000 -10.98397 1.00000
+ 235 -10.97616 1.00000 -10.97616 1.00000
+ 236 0.16774 1.00000 0.16774 1.00000
+ 237 0.16871 1.00000 0.16871 1.00000
+ 238 0.16983 1.00000 0.16983 1.00000
+ 239 0.25988 1.00000 0.25988 1.00000
+ 240 0.71378 1.00000 0.71378 1.00000
+ 241 0.71874 1.00000 0.71874 1.00000
+ 242 0.71923 1.00000 0.71923 1.00000
+ 243 0.98876 1.00000 0.98876 1.00000
+ 244 0.98915 1.00000 0.98915 1.00000
+ 245 0.99948 1.00000 0.99948 1.00000
+ 246 1.00029 1.00000 1.00029 1.00000
+ 247 1.03359 1.00000 1.03359 1.00000
+ 248 1.07819 1.00000 1.07819 1.00000
+ 249 1.17519 1.00000 1.17519 1.00000
+ 250 1.19316 1.00000 1.19316 1.00000
+ 251 1.19888 1.00000 1.19888 1.00000
+ 252 1.22207 1.00000 1.22207 1.00000
+ 253 1.24340 1.00000 1.24340 1.00000
+ 254 1.24384 1.00000 1.24384 1.00000
+ 255 1.25515 1.00000 1.25515 1.00000
+ 256 1.27792 1.00000 1.27792 1.00000
+ 257 1.28657 1.00000 1.28657 1.00000
+ 258 1.29652 1.00000 1.29652 1.00000
+ 259 1.31715 1.00000 1.31715 1.00000
+ 260 1.35309 1.00000 1.35309 1.00000
+ 261 1.37179 1.00000 1.37179 1.00000
+ 262 1.37350 1.00000 1.37350 1.00000
+ 263 1.38093 1.00000 1.38093 1.00000
+ 264 1.40539 1.00000 1.40539 1.00000
+ 265 1.48304 1.00000 1.48304 1.00000
+ 266 1.50159 1.00000 1.50159 1.00000
+ 267 1.52714 1.00000 1.52714 1.00000
+ 268 1.53335 1.00000 1.53335 1.00000
+ 269 1.57339 1.00000 1.57339 1.00000
+ 270 1.69447 1.00000 1.69447 1.00000
+ 271 1.72296 1.00000 1.72296 1.00000
+ 272 1.76052 1.00000 1.76052 1.00000
+ 273 1.76961 1.00000 1.76961 1.00000
+ 274 1.79670 1.00000 1.79670 1.00000
+ 275 1.87518 1.00000 1.87518 1.00000
+ 276 1.91756 1.00000 1.91756 1.00000
+ 277 2.03278 1.00000 2.03278 1.00000
+ 278 2.03945 1.00000 2.03945 1.00000
+ 279 2.06478 1.00000 2.06478 1.00000
+ 280 2.08499 1.00000 2.08499 1.00000
+ 281 2.11605 1.00000 2.11605 1.00000
+ 282 2.14514 1.00000 2.14514 1.00000
+ 283 2.18045 1.00000 2.18045 1.00000
+ 284 2.20049 1.00000 2.20049 1.00000
+ 285 2.20070 1.00000 2.20070 1.00000
+ 286 2.23663 1.00000 2.23663 1.00000
+ 287 2.24929 1.00000 2.24929 1.00000
+ 288 2.34695 1.00000 2.34695 1.00000
+ 289 2.37316 1.00000 2.37316 1.00000
+ 290 2.41037 1.00000 2.41037 1.00000
+ 291 2.47897 1.00000 2.47897 1.00000
+ 292 2.54888 1.00000 2.54888 1.00000
+ 293 2.55158 1.00000 2.55158 1.00000
+ 294 2.59821 1.00000 2.59821 1.00000
+ 295 2.60808 1.00000 2.60808 1.00000
+ 296 2.73664 1.00000 2.73664 1.00000
+ 297 2.87024 1.00000 2.87024 1.00000
+ 298 2.95223 1.00000 2.95223 1.00000
+ 299 2.95253 1.00000 2.95253 1.00000
+ 300 2.96867 1.00000 2.96867 1.00000
+ 301 2.97792 1.00000 2.97792 1.00000
+ 302 2.98094 1.00000 2.98094 1.00000
+ 303 2.98709 1.00000 2.98709 1.00000
+ 304 3.00831 1.00000 3.00831 1.00000
+ 305 3.11861 1.00000 3.11861 1.00000
+ 306 3.12988 1.00000 3.12988 1.00000
+ 307 3.47209 1.00000 3.47209 1.00000
+ 308 3.47449 1.00000 3.47449 1.00000
+ 309 3.49852 1.00000 3.49852 1.00000
+ 310 3.50243 1.00000 3.50243 1.00000
+ 311 3.51478 1.00000 3.51478 1.00000
+ 312 3.51979 1.00000 3.51979 1.00000
+ 313 3.53771 1.00000 3.53771 1.00000
+ 314 3.54541 1.00000 3.54541 1.00000
+ 315 3.55246 1.00000 3.55246 1.00000
+ 316 3.56052 1.00000 3.56052 1.00000
+ 317 3.57811 1.00000 3.57811 1.00000
+ 318 3.64127 1.00000 3.64127 1.00000
+ 319 3.64504 1.00000 3.64504 1.00000
+ 320 3.64553 1.00000 3.64553 1.00000
+ 321 3.65699 1.00000 3.65699 1.00000
+ 322 3.67819 1.00000 3.67819 1.00000
+ 323 3.68199 1.00000 3.68199 1.00000
+ 324 3.69712 1.00000 3.69712 1.00000
+ 325 3.72384 1.00000 3.72384 1.00000
+ 326 3.75646 0.99999 3.75646 0.99999
+ 327 3.75881 0.99999 3.75881 0.99999
+ 328 3.76616 0.99999 3.76616 0.99999
+ 329 3.80706 0.99999 3.80706 0.99999
+ 330 3.81285 0.99999 3.81285 0.99999
+ 331 3.82818 0.99999 3.82818 0.99999
+ 332 3.83117 0.99999 3.83117 0.99999
+ 333 3.83323 0.99999 3.83323 0.99999
+ 334 3.83718 0.99999 3.83718 0.99999
+ 335 3.85765 0.99998 3.85765 0.99998
+ 336 3.86720 0.99998 3.86720 0.99998
+ 337 3.89196 0.99997 3.89196 0.99997
+ 338 3.89498 0.99997 3.89498 0.99997
+ 339 3.90397 0.99997 3.90397 0.99997
+ 340 3.92895 0.99996 3.92895 0.99996
+ 341 3.95228 0.99995 3.95228 0.99995
+ 342 3.95740 0.99995 3.95740 0.99995
+ 343 3.97377 0.99994 3.97377 0.99994
+ 344 3.97404 0.99994 3.97404 0.99994
+ 345 4.01007 0.99992 4.01007 0.99992
+ 346 4.01262 0.99991 4.01262 0.99991
+ 347 4.02095 0.99991 4.02095 0.99991
+ 348 4.03130 0.99990 4.03130 0.99990
+ 349 4.07973 0.99983 4.07973 0.99983
+ 350 4.08330 0.99982 4.08330 0.99982
+ 351 4.08802 0.99982 4.08802 0.99982
+ 352 4.12445 0.99974 4.12445 0.99974
+ 353 4.13289 0.99971 4.13289 0.99971
+ 354 4.13773 0.99970 4.13773 0.99970
+ 355 4.13940 0.99969 4.13940 0.99969
+ 356 4.16357 0.99961 4.16357 0.99961
+ 357 4.17387 0.99957 4.17387 0.99957
+ 358 4.17990 0.99954 4.17990 0.99954
+ 359 4.19776 0.99945 4.19776 0.99945
+ 360 4.20848 0.99939 4.20848 0.99939
+ 361 4.21586 0.99934 4.21586 0.99934
+ 362 4.21678 0.99933 4.21678 0.99933
+ 363 4.22074 0.99931 4.22074 0.99931
+ 364 4.29493 0.99855 4.29493 0.99855
+ 365 4.31163 0.99828 4.31163 0.99828
+ 366 4.36095 0.99719 4.36095 0.99719
+ 367 4.41076 0.99539 4.41076 0.99539
+ 368 4.41704 0.99509 4.41704 0.99509
+ 369 4.44722 0.99337 4.44722 0.99337
+ 370 4.49991 0.98883 4.49991 0.98883
+ 371 4.53078 0.98485 4.53078 0.98485
+ 372 4.53443 0.98429 4.53443 0.98429
+ 373 4.55161 0.98141 4.55161 0.98141
+ 374 4.57093 0.97753 4.57093 0.97753
+ 375 4.74045 0.88872 4.74045 0.88872
+ 376 4.79396 0.82384 4.79396 0.82384
+ 377 4.89111 0.63903 4.89111 0.63903
+ 378 4.89250 0.63581 4.89250 0.63581
+ 379 4.89722 0.62483 4.89722 0.62483
+ 380 9.71136 0.00000 9.71136 0.00000
+ 381 12.11075 0.00000 12.11075 0.00000
+ 382 12.13129 0.00000 12.13129 0.00000
+ 383 12.70848 0.00000 12.70848 0.00000
+ 384 12.71497 0.00000 12.71497 0.00000
+ 385 12.82729 0.00000 12.82729 0.00000
+ 386 12.84930 0.00000 12.84930 0.00000
+ 387 12.85271 0.00000 12.85271 0.00000
+ 388 12.85288 0.00000 12.85288 0.00000
+ 389 12.93179 0.00000 12.93179 0.00000
+ 390 12.95691 0.00000 12.95691 0.00000
+ 391 12.98218 0.00000 12.98218 0.00000
+ 392 13.04396 0.00000 13.04396 0.00000
+ 393 13.30465 0.00000 13.30465 0.00000
+ 394 13.34270 0.00000 13.34270 0.00000
+ 395 13.37858 0.00000 13.37858 0.00000
+ 396 13.46709 0.00000 13.46709 0.00000
+ 397 14.11881 0.00000 14.11881 0.00000
+ 398 14.14545 0.00000 14.14545 0.00000
+ 399 14.14784 0.00000 14.14784 0.00000
+ 400 14.15792 0.00000 14.15792 0.00000
+ 401 14.19423 0.00000 14.19423 0.00000
+ 402 14.20033 0.00000 14.20033 0.00000
+ 403 14.27467 0.00000 14.27467 0.00000
+ 404 14.75576 0.00000 14.75576 0.00000
+ 405 14.75639 0.00000 14.75639 0.00000
+ 406 14.77148 0.00000 14.77148 0.00000
+ 407 14.79032 0.00000 14.79032 0.00000
+ 408 14.79313 0.00000 14.79313 0.00000
+ 409 14.82093 0.00000 14.82093 0.00000
+ 410 15.01235 0.00000 15.01235 0.00000
+ 411 15.02338 0.00000 15.02338 0.00000
+ 412 15.08333 0.00000 15.08333 0.00000
+ 413 15.09968 0.00000 15.09968 0.00000
+ 414 15.11673 0.00000 15.11673 0.00000
+ 415 15.15397 0.00000 15.15397 0.00000
+ 416 15.18364 0.00000 15.18364 0.00000
+ 417 15.38368 0.00000 15.38368 0.00000
+ 418 15.42610 0.00000 15.42610 0.00000
+ 419 15.48345 0.00000 15.48345 0.00000
+ 420 15.50648 0.00000 15.50648 0.00000
+ 421 15.51471 0.00000 15.51471 0.00000
+ 422 15.53756 0.00000 15.53756 0.00000
+ 423 15.56244 0.00000 15.56244 0.00000
+ 424 15.58934 0.00000 15.58934 0.00000
+ 425 15.59857 0.00000 15.59857 0.00000
+ 426 15.66270 0.00000 15.66270 0.00000
+ 427 15.68105 0.00000 15.68105 0.00000
+ 428 15.70243 0.00000 15.70243 0.00000
+ 429 15.71004 0.00000 15.71004 0.00000
+ 430 15.74333 0.00000 15.74333 0.00000
+ 431 16.11797 0.00000 16.11797 0.00000
+ 432 16.15044 0.00000 16.15044 0.00000
+ 433 16.20025 0.00000 16.20025 0.00000
+ 434 16.20872 0.00000 16.20872 0.00000
+ 435 16.26052 0.00000 16.26052 0.00000
+ 436 16.26239 0.00000 16.26239 0.00000
+ 437 16.30801 0.00000 16.30801 0.00000
+ 438 16.32203 0.00000 16.32203 0.00000
+ 439 16.55593 0.00000 16.55593 0.00000
+ 440 16.56183 0.00000 16.56183 0.00000
+ 441 16.59769 0.00000 16.59769 0.00000
+ 442 16.62041 0.00000 16.62041 0.00000
+ 443 16.62501 0.00000 16.62501 0.00000
+ 444 16.62821 0.00000 16.62821 0.00000
+ 445 16.67253 0.00000 16.67253 0.00000
+ 446 16.69169 0.00000 16.69169 0.00000
+ 447 16.69983 0.00000 16.69983 0.00000
+ 448 16.71792 0.00000 16.71792 0.00000
+ 449 16.74820 0.00000 16.74820 0.00000
+ 450 16.75179 0.00000 16.75179 0.00000
+ 451 16.82229 0.00000 16.82229 0.00000
+ 452 16.83332 0.00000 16.83332 0.00000
+ 453 17.03238 0.00000 17.03238 0.00000
+ 454 17.03820 0.00000 17.03820 0.00000
+ 455 17.08072 0.00000 17.08072 0.00000
+ 456 17.09296 0.00000 17.09296 0.00000
+ 457 17.12372 0.00000 17.12372 0.00000
+ 458 17.27060 0.00000 17.27060 0.00000
+
+Fermi level: 4.94823
+
+Gap: 4.814 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00467 0.00180 -0.00819
+ 1 Mg 0.01442 0.00244 -0.00796
+ 2 Mg 0.00957 0.00061 0.00033
+ 3 Mg 0.05046 0.00853 -0.02785
+ 4 Mg 0.01593 0.02294 -0.00199
+ 5 Mg -0.00529 0.01618 0.02651
+ 6 Mg -0.00682 0.00257 0.00867
+ 7 Mg -0.00227 -0.00038 0.00125
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.00259 0.01533 0.01163
+ 10 Mg -0.02049 -0.02054 -0.01227
+ 11 Mg -0.02284 0.01300 -0.00081
+ 12 Mg -0.03200 -0.00541 0.01767
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.00922 -0.00891 0.01398
+ 15 Mg -0.02416 0.01794 -0.00130
+ 16 Mg -0.00445 -0.01564 -0.01060
+ 17 Mg 0.00993 0.00540 -0.00058
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00993 -0.00540 0.00058
+ 20 Mg 0.00474 0.00321 0.00958
+ 21 Mg -0.00645 -0.02311 0.01820
+ 22 Mg 0.01543 -0.01764 -0.01532
+ 23 Mg 0.00746 0.01812 -0.01754
+ 24 Mg 0.00000 -0.00000 0.00000
+ 25 Mg -0.00746 -0.01812 0.01754
+ 26 Mg -0.01543 0.01764 0.01532
+ 27 Mg 0.00645 0.02311 -0.01820
+ 28 Mg -0.00474 -0.00321 -0.00958
+ 29 Mg 0.00227 0.00038 -0.00125
+ 30 Mg 0.00682 -0.00257 -0.00867
+ 31 Mg 0.00445 0.01564 0.01060
+ 32 Mg 0.02416 -0.01794 0.00130
+ 33 Mg -0.00922 0.00891 -0.01398
+ 34 Mg 0.03200 0.00541 -0.01767
+ 35 Mg 0.02284 -0.01300 0.00081
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02049 0.02054 0.01227
+ 38 Mg -0.00259 -0.01533 -0.01163
+ 39 Mg -0.01442 -0.00244 0.00796
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00529 -0.01618 -0.02651
+ 42 Mg -0.01593 -0.02294 0.00199
+ 43 Mg -0.05046 -0.00853 0.02785
+ 44 Mg -0.00000 0.00000 0.00000
+ 45 Mg -0.00957 -0.00061 -0.00033
+ 46 Mg -0.00467 -0.00180 0.00819
+ 47 O -0.04635 0.01421 -0.03475
+ 48 O 0.02908 0.00764 -0.03521
+ 49 O 0.01040 0.00897 -0.00488
+ 50 O -0.01101 -0.00847 0.00231
+ 51 O -0.02908 -0.00764 0.03521
+ 52 O -0.01700 -0.01631 0.05197
+ 53 O 0.04635 -0.01421 0.03475
+ 54 O -0.00374 -0.01132 0.01875
+ 55 O -0.05567 0.00403 -0.01185
+ 56 O 0.01101 0.00847 -0.00231
+ 57 O 0.02441 0.03052 -0.03263
+ 58 O -0.01040 -0.00897 0.00488
+ 59 O 0.00467 -0.01083 0.01818
+ 60 O 0.04696 -0.01845 -0.00677
+ 61 O 0.01334 0.00317 0.02513
+ 62 O 0.00231 0.00540 0.00428
+ 63 O -0.02027 0.00726 -0.00550
+ 64 O 0.00920 -0.02049 0.05526
+ 65 O 0.00758 -0.01227 0.00997
+ 66 O -0.00102 -0.00518 -0.00499
+ 67 O 0.01742 -0.02451 0.02404
+ 68 O 0.04639 -0.03451 0.00433
+ 69 O -0.01547 0.00901 -0.01222
+ 70 O 0.01152 -0.00527 -0.00722
+ 71 O -0.00024 0.02863 0.00833
+ 72 O 0.01086 0.04419 -0.03593
+ 73 O 0.04563 0.00499 -0.00604
+ 74 O 0.00102 0.00518 0.00499
+ 75 O -0.00758 0.01227 -0.00997
+ 76 O 0.02027 -0.00726 0.00550
+ 77 O -0.00231 -0.00540 -0.00428
+ 78 O -0.01334 -0.00317 -0.02513
+ 79 O -0.00957 0.00499 0.00905
+ 80 O -0.01086 -0.04419 0.03593
+ 81 O 0.00024 -0.02863 -0.00833
+ 82 O 0.01547 -0.00901 0.01222
+ 83 O -0.04639 0.03451 -0.00433
+ 84 O -0.01742 0.02451 -0.02404
+ 85 O 0.05567 -0.00403 0.01185
+ 86 O 0.00374 0.01132 -0.01875
+ 87 O -0.04563 -0.00499 0.00604
+ 88 O 0.01700 0.01631 -0.05197
+ 89 O -0.04696 0.01845 0.00677
+ 90 O -0.00467 0.01083 -0.01818
+ 91 O 0.00957 -0.00499 -0.00905
+ 92 O -0.02441 -0.03052 0.03263
+ 93 O -0.00920 0.02049 -0.05526
+ 94 O -0.01152 0.00527 0.00722
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301290 0.083591 7.813489 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.623082 -2.179863 7.119402 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.175248 5.260506 7.815482 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435493 2.892258 7.095285 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.868928 0.142415 7.794307 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716728 0.571314 6.390683 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.625613 -2.178825 7.120705 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000085 -1.736495 5.671370 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.032029 5.189747 7.792933 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.581111 5.648142 6.379376 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711282 2.907000 7.092994 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.857269 3.328057 5.671970 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.408968 0.609431 6.361679 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.848202 1.011981 4.952143 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.728949 1.458517 3.576645 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136130 -1.754470 5.734768 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000450 -0.850252 2.772217 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.588439 5.687983 6.430337 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004307 6.078044 4.974652 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.559340 6.517777 3.536314 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280857 3.341338 5.674454 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856470 4.183413 2.832531 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.983726 1.006974 4.970670 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420079 1.446707 3.532332 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.835948 1.836767 2.076648 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136665 -0.868226 2.835615 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.510967 -0.425897 1.386279 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.153336 6.066234 4.930340 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.576184 6.512770 3.554841 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.015419 6.915320 2.145305 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.281656 4.196694 2.835014 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.713105 4.617750 1.413991 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.005498 1.876609 2.127609 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.456416 2.335004 0.714051 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.759662 -0.424859 1.387582 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.141115 6.953437 2.116302 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.555458 7.382336 0.712678 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.859880 4.632493 1.411699 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.599635 2.264245 0.691502 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.725677 7.441160 0.693495 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.279238 -0.140070 4.597300 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.283005 7.671739 3.887126 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420980 4.912779 4.600022 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136752 2.606646 3.898312 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.858618 -0.146988 4.619859 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.838191 0.287996 3.198460 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.854852 7.664821 3.909685 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.850070 8.105962 2.478437 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.267926 8.535204 1.067807 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712365 4.918105 4.608673 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.994561 5.353071 3.185058 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003406 2.611972 3.906963 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.696969 3.047897 2.484873 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.141440 3.475180 1.064712 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.707978 0.289521 3.182516 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.912419 0.766363 1.880899 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.852317 1.156088 0.354552 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721566 8.100315 2.487368 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.802612 8.437659 1.129625 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.604953 6.296620 8.134211 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.858147 5.349890 3.192529 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.714639 5.775815 1.776133 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.987984 6.211206 0.357741 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571314 3.046028 2.489344 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000396 3.466590 1.060705 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560726 1.313123 8.154209 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.292184 0.723656 1.776346 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.819433 1.228131 0.372773 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.226999 -0.912908 7.377359 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.427930 6.368663 8.152432 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.336806 6.758388 6.626085 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.716409 7.235230 5.324469 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425559 5.786573 1.772269 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863661 6.211628 0.352776 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424782 4.058161 7.446279 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.563597 1.313545 8.149244 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.139026 1.748935 6.730852 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.566240 2.174861 5.314456 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.843539 -1.010453 7.439178 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.425683 -0.581211 6.028547 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.867797 6.801095 6.730639 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.413804 7.236755 5.308525 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.717053 4.049571 7.442273 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.272583 4.476853 6.022111 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001173 1.738178 6.734715 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.570174 2.171679 5.321927 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.702821 -0.575564 6.019617 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853073 4.478723 6.017641 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 23:44:21 -489.021563 -4.20 -0.0000
+iter: 2 23:44:28 -489.020869 -5.22 -3.67 -0.0000
+iter: 3 23:44:34 -489.020642c -5.55 -3.85 -0.0000
+iter: 4 23:44:41 -489.020534c -5.97 -4.04c +0.0000
+iter: 5 23:44:47 -489.020505c -6.00 -4.25c -0.0000
+iter: 6 23:44:54 -489.020523c -6.65 -4.47c +0.0000
+iter: 7 23:45:01 -489.020521c -7.26 -4.70c +0.0000
+iter: 8 23:45:07 -489.020532c -7.87c -4.76c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +187.157187
+Potential: -26.727585
+External: +0.000000
+XC: -641.811673
+Entropy (-ST): -0.682599
+Local: -7.297161
+SIC: +0.000000
+--------------------------
+Free energy: -489.361831
+Extrapolated: -489.020532
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.49309 1.00000 -67.49309 1.00000
+ 1 -67.49143 1.00000 -67.49143 1.00000
+ 2 -67.49112 1.00000 -67.49112 1.00000
+ 3 -67.49094 1.00000 -67.49094 1.00000
+ 4 -67.48968 1.00000 -67.48968 1.00000
+ 5 -67.48877 1.00000 -67.48877 1.00000
+ 6 -67.48875 1.00000 -67.48875 1.00000
+ 7 -67.48763 1.00000 -67.48763 1.00000
+ 8 -67.48700 1.00000 -67.48700 1.00000
+ 9 -67.48520 1.00000 -67.48520 1.00000
+ 10 -67.48500 1.00000 -67.48500 1.00000
+ 11 -67.48361 1.00000 -67.48361 1.00000
+ 12 -67.48341 1.00000 -67.48341 1.00000
+ 13 -67.48175 1.00000 -67.48175 1.00000
+ 14 -67.48173 1.00000 -67.48173 1.00000
+ 15 -67.48073 1.00000 -67.48073 1.00000
+ 16 -67.48048 1.00000 -67.48048 1.00000
+ 17 -67.48001 1.00000 -67.48001 1.00000
+ 18 -67.47989 1.00000 -67.47989 1.00000
+ 19 -67.47889 1.00000 -67.47889 1.00000
+ 20 -67.47887 1.00000 -67.47887 1.00000
+ 21 -67.47840 1.00000 -67.47840 1.00000
+ 22 -67.47331 1.00000 -67.47331 1.00000
+ 23 -67.47324 1.00000 -67.47324 1.00000
+ 24 -67.41789 1.00000 -67.41789 1.00000
+ 25 -67.40489 1.00000 -67.40489 1.00000
+ 26 -67.40489 1.00000 -67.40489 1.00000
+ 27 -67.37875 1.00000 -67.37875 1.00000
+ 28 -67.37872 1.00000 -67.37872 1.00000
+ 29 -67.37694 1.00000 -67.37694 1.00000
+ 30 -67.37687 1.00000 -67.37687 1.00000
+ 31 -67.36860 1.00000 -67.36860 1.00000
+ 32 -67.36857 1.00000 -67.36857 1.00000
+ 33 -67.36706 1.00000 -67.36706 1.00000
+ 34 -67.36661 1.00000 -67.36661 1.00000
+ 35 -67.36560 1.00000 -67.36560 1.00000
+ 36 -67.36525 1.00000 -67.36525 1.00000
+ 37 -67.36360 1.00000 -67.36360 1.00000
+ 38 -67.36355 1.00000 -67.36355 1.00000
+ 39 -67.35911 1.00000 -67.35911 1.00000
+ 40 -67.35896 1.00000 -67.35896 1.00000
+ 41 -67.27903 1.00000 -67.27903 1.00000
+ 42 -67.27903 1.00000 -67.27903 1.00000
+ 43 -67.27902 1.00000 -67.27902 1.00000
+ 44 -67.27900 1.00000 -67.27900 1.00000
+ 45 -67.25846 1.00000 -67.25846 1.00000
+ 46 -67.25846 1.00000 -67.25846 1.00000
+ 47 -34.31102 1.00000 -34.31102 1.00000
+ 48 -34.30037 1.00000 -34.30037 1.00000
+ 49 -34.29627 1.00000 -34.29627 1.00000
+ 50 -34.29508 1.00000 -34.29508 1.00000
+ 51 -34.29291 1.00000 -34.29291 1.00000
+ 52 -34.29265 1.00000 -34.29265 1.00000
+ 53 -34.29166 1.00000 -34.29166 1.00000
+ 54 -34.29045 1.00000 -34.29045 1.00000
+ 55 -34.28961 1.00000 -34.28961 1.00000
+ 56 -34.28721 1.00000 -34.28721 1.00000
+ 57 -34.28399 1.00000 -34.28399 1.00000
+ 58 -34.28270 1.00000 -34.28270 1.00000
+ 59 -34.28266 1.00000 -34.28266 1.00000
+ 60 -34.28221 1.00000 -34.28221 1.00000
+ 61 -34.28030 1.00000 -34.28030 1.00000
+ 62 -34.28001 1.00000 -34.28001 1.00000
+ 63 -34.27941 1.00000 -34.27941 1.00000
+ 64 -34.27831 1.00000 -34.27831 1.00000
+ 65 -34.27715 1.00000 -34.27715 1.00000
+ 66 -34.27697 1.00000 -34.27697 1.00000
+ 67 -34.27681 1.00000 -34.27681 1.00000
+ 68 -34.27463 1.00000 -34.27463 1.00000
+ 69 -34.27321 1.00000 -34.27321 1.00000
+ 70 -34.27132 1.00000 -34.27132 1.00000
+ 71 -34.27126 1.00000 -34.27126 1.00000
+ 72 -34.27009 1.00000 -34.27009 1.00000
+ 73 -34.26989 1.00000 -34.26989 1.00000
+ 74 -34.26915 1.00000 -34.26915 1.00000
+ 75 -34.26819 1.00000 -34.26819 1.00000
+ 76 -34.26811 1.00000 -34.26811 1.00000
+ 77 -34.26710 1.00000 -34.26710 1.00000
+ 78 -34.26579 1.00000 -34.26579 1.00000
+ 79 -34.26476 1.00000 -34.26476 1.00000
+ 80 -34.26433 1.00000 -34.26433 1.00000
+ 81 -34.26274 1.00000 -34.26274 1.00000
+ 82 -34.26202 1.00000 -34.26202 1.00000
+ 83 -34.26077 1.00000 -34.26077 1.00000
+ 84 -34.25925 1.00000 -34.25925 1.00000
+ 85 -34.25918 1.00000 -34.25918 1.00000
+ 86 -34.25895 1.00000 -34.25895 1.00000
+ 87 -34.25782 1.00000 -34.25782 1.00000
+ 88 -34.25676 1.00000 -34.25676 1.00000
+ 89 -34.25585 1.00000 -34.25585 1.00000
+ 90 -34.25538 1.00000 -34.25538 1.00000
+ 91 -34.25537 1.00000 -34.25537 1.00000
+ 92 -34.25500 1.00000 -34.25500 1.00000
+ 93 -34.25379 1.00000 -34.25379 1.00000
+ 94 -34.25372 1.00000 -34.25372 1.00000
+ 95 -34.25320 1.00000 -34.25320 1.00000
+ 96 -34.25314 1.00000 -34.25314 1.00000
+ 97 -34.25297 1.00000 -34.25297 1.00000
+ 98 -34.25103 1.00000 -34.25103 1.00000
+ 99 -34.24979 1.00000 -34.24979 1.00000
+ 100 -34.24969 1.00000 -34.24969 1.00000
+ 101 -34.24947 1.00000 -34.24947 1.00000
+ 102 -34.24843 1.00000 -34.24843 1.00000
+ 103 -34.24754 1.00000 -34.24754 1.00000
+ 104 -34.24712 1.00000 -34.24712 1.00000
+ 105 -34.24686 1.00000 -34.24686 1.00000
+ 106 -34.24493 1.00000 -34.24493 1.00000
+ 107 -34.24418 1.00000 -34.24418 1.00000
+ 108 -34.24358 1.00000 -34.24358 1.00000
+ 109 -34.24270 1.00000 -34.24270 1.00000
+ 110 -34.24202 1.00000 -34.24202 1.00000
+ 111 -34.24045 1.00000 -34.24045 1.00000
+ 112 -34.23985 1.00000 -34.23985 1.00000
+ 113 -34.23822 1.00000 -34.23822 1.00000
+ 114 -34.23818 1.00000 -34.23818 1.00000
+ 115 -34.23723 1.00000 -34.23723 1.00000
+ 116 -34.23620 1.00000 -34.23620 1.00000
+ 117 -34.23429 1.00000 -34.23429 1.00000
+ 118 -34.23402 1.00000 -34.23402 1.00000
+ 119 -34.19324 1.00000 -34.19324 1.00000
+ 120 -34.19181 1.00000 -34.19181 1.00000
+ 121 -34.18942 1.00000 -34.18942 1.00000
+ 122 -34.18358 1.00000 -34.18358 1.00000
+ 123 -34.18140 1.00000 -34.18140 1.00000
+ 124 -34.18081 1.00000 -34.18081 1.00000
+ 125 -34.18062 1.00000 -34.18062 1.00000
+ 126 -34.17860 1.00000 -34.17860 1.00000
+ 127 -34.17713 1.00000 -34.17713 1.00000
+ 128 -34.17645 1.00000 -34.17645 1.00000
+ 129 -34.17518 1.00000 -34.17518 1.00000
+ 130 -34.17332 1.00000 -34.17332 1.00000
+ 131 -34.16988 1.00000 -34.16988 1.00000
+ 132 -34.16515 1.00000 -34.16515 1.00000
+ 133 -34.16484 1.00000 -34.16484 1.00000
+ 134 -34.16228 1.00000 -34.16228 1.00000
+ 135 -34.16099 1.00000 -34.16099 1.00000
+ 136 -34.16091 1.00000 -34.16091 1.00000
+ 137 -34.15975 1.00000 -34.15975 1.00000
+ 138 -34.15891 1.00000 -34.15891 1.00000
+ 139 -34.15770 1.00000 -34.15770 1.00000
+ 140 -34.15669 1.00000 -34.15669 1.00000
+ 141 -34.15500 1.00000 -34.15500 1.00000
+ 142 -34.15459 1.00000 -34.15459 1.00000
+ 143 -34.15263 1.00000 -34.15263 1.00000
+ 144 -34.15219 1.00000 -34.15219 1.00000
+ 145 -34.15052 1.00000 -34.15052 1.00000
+ 146 -34.15011 1.00000 -34.15011 1.00000
+ 147 -34.14888 1.00000 -34.14888 1.00000
+ 148 -34.14772 1.00000 -34.14772 1.00000
+ 149 -34.14695 1.00000 -34.14695 1.00000
+ 150 -34.13800 1.00000 -34.13800 1.00000
+ 151 -34.13691 1.00000 -34.13691 1.00000
+ 152 -34.13659 1.00000 -34.13659 1.00000
+ 153 -34.13477 1.00000 -34.13477 1.00000
+ 154 -34.13410 1.00000 -34.13410 1.00000
+ 155 -34.13355 1.00000 -34.13355 1.00000
+ 156 -34.13259 1.00000 -34.13259 1.00000
+ 157 -34.12977 1.00000 -34.12977 1.00000
+ 158 -34.12872 1.00000 -34.12872 1.00000
+ 159 -34.12835 1.00000 -34.12835 1.00000
+ 160 -34.12793 1.00000 -34.12793 1.00000
+ 161 -34.12779 1.00000 -34.12779 1.00000
+ 162 -34.12581 1.00000 -34.12581 1.00000
+ 163 -34.12379 1.00000 -34.12379 1.00000
+ 164 -34.12098 1.00000 -34.12098 1.00000
+ 165 -34.12043 1.00000 -34.12043 1.00000
+ 166 -34.11929 1.00000 -34.11929 1.00000
+ 167 -34.11920 1.00000 -34.11920 1.00000
+ 168 -34.11872 1.00000 -34.11872 1.00000
+ 169 -34.11561 1.00000 -34.11561 1.00000
+ 170 -34.06289 1.00000 -34.06289 1.00000
+ 171 -34.06165 1.00000 -34.06165 1.00000
+ 172 -34.06134 1.00000 -34.06134 1.00000
+ 173 -34.06067 1.00000 -34.06067 1.00000
+ 174 -34.06058 1.00000 -34.06058 1.00000
+ 175 -34.05996 1.00000 -34.05996 1.00000
+ 176 -34.05988 1.00000 -34.05988 1.00000
+ 177 -34.05955 1.00000 -34.05955 1.00000
+ 178 -34.04337 1.00000 -34.04337 1.00000
+ 179 -34.04288 1.00000 -34.04288 1.00000
+ 180 -34.04159 1.00000 -34.04159 1.00000
+ 181 -34.04143 1.00000 -34.04143 1.00000
+ 182 -34.04122 1.00000 -34.04122 1.00000
+ 183 -34.04000 1.00000 -34.04000 1.00000
+ 184 -34.03987 1.00000 -34.03987 1.00000
+ 185 -34.03924 1.00000 -34.03924 1.00000
+ 186 -34.02099 1.00000 -34.02099 1.00000
+ 187 -34.02091 1.00000 -34.02091 1.00000
+ 188 -12.72741 1.00000 -12.72741 1.00000
+ 189 -12.14420 1.00000 -12.14420 1.00000
+ 190 -12.13871 1.00000 -12.13871 1.00000
+ 191 -12.07164 1.00000 -12.07164 1.00000
+ 192 -12.05042 1.00000 -12.05042 1.00000
+ 193 -12.02360 1.00000 -12.02360 1.00000
+ 194 -12.01709 1.00000 -12.01709 1.00000
+ 195 -11.98369 1.00000 -11.98369 1.00000
+ 196 -11.94522 1.00000 -11.94522 1.00000
+ 197 -11.88410 1.00000 -11.88410 1.00000
+ 198 -11.86664 1.00000 -11.86664 1.00000
+ 199 -11.84968 1.00000 -11.84968 1.00000
+ 200 -11.77041 1.00000 -11.77041 1.00000
+ 201 -11.66348 1.00000 -11.66348 1.00000
+ 202 -11.65578 1.00000 -11.65578 1.00000
+ 203 -11.64742 1.00000 -11.64742 1.00000
+ 204 -11.59249 1.00000 -11.59249 1.00000
+ 205 -11.49537 1.00000 -11.49537 1.00000
+ 206 -11.48000 1.00000 -11.48000 1.00000
+ 207 -11.46887 1.00000 -11.46887 1.00000
+ 208 -11.45155 1.00000 -11.45155 1.00000
+ 209 -11.43710 1.00000 -11.43710 1.00000
+ 210 -11.43680 1.00000 -11.43680 1.00000
+ 211 -11.43442 1.00000 -11.43442 1.00000
+ 212 -11.40764 1.00000 -11.40764 1.00000
+ 213 -11.36445 1.00000 -11.36445 1.00000
+ 214 -11.34957 1.00000 -11.34957 1.00000
+ 215 -11.33991 1.00000 -11.33991 1.00000
+ 216 -11.33517 1.00000 -11.33517 1.00000
+ 217 -11.32594 1.00000 -11.32594 1.00000
+ 218 -11.32493 1.00000 -11.32493 1.00000
+ 219 -11.31020 1.00000 -11.31020 1.00000
+ 220 -11.29487 1.00000 -11.29487 1.00000
+ 221 -11.28891 1.00000 -11.28891 1.00000
+ 222 -11.28492 1.00000 -11.28492 1.00000
+ 223 -11.27688 1.00000 -11.27688 1.00000
+ 224 -11.27371 1.00000 -11.27371 1.00000
+ 225 -11.25753 1.00000 -11.25753 1.00000
+ 226 -11.24663 1.00000 -11.24663 1.00000
+ 227 -11.24445 1.00000 -11.24445 1.00000
+ 228 -11.23596 1.00000 -11.23596 1.00000
+ 229 -11.22655 1.00000 -11.22655 1.00000
+ 230 -11.13569 1.00000 -11.13569 1.00000
+ 231 -11.03536 1.00000 -11.03536 1.00000
+ 232 -11.01593 1.00000 -11.01593 1.00000
+ 233 -10.99391 1.00000 -10.99391 1.00000
+ 234 -10.97936 1.00000 -10.97936 1.00000
+ 235 -10.97201 1.00000 -10.97201 1.00000
+ 236 0.16719 1.00000 0.16719 1.00000
+ 237 0.16822 1.00000 0.16822 1.00000
+ 238 0.16951 1.00000 0.16951 1.00000
+ 239 0.25810 1.00000 0.25810 1.00000
+ 240 0.71255 1.00000 0.71255 1.00000
+ 241 0.71810 1.00000 0.71810 1.00000
+ 242 0.71845 1.00000 0.71845 1.00000
+ 243 0.98870 1.00000 0.98870 1.00000
+ 244 0.98906 1.00000 0.98906 1.00000
+ 245 0.99897 1.00000 0.99897 1.00000
+ 246 0.99982 1.00000 0.99982 1.00000
+ 247 1.03217 1.00000 1.03217 1.00000
+ 248 1.07773 1.00000 1.07773 1.00000
+ 249 1.17273 1.00000 1.17273 1.00000
+ 250 1.19240 1.00000 1.19240 1.00000
+ 251 1.19703 1.00000 1.19703 1.00000
+ 252 1.22074 1.00000 1.22074 1.00000
+ 253 1.24222 1.00000 1.24222 1.00000
+ 254 1.24274 1.00000 1.24274 1.00000
+ 255 1.25540 1.00000 1.25540 1.00000
+ 256 1.27537 1.00000 1.27537 1.00000
+ 257 1.28883 1.00000 1.28883 1.00000
+ 258 1.29644 1.00000 1.29644 1.00000
+ 259 1.31863 1.00000 1.31863 1.00000
+ 260 1.35269 1.00000 1.35269 1.00000
+ 261 1.37186 1.00000 1.37186 1.00000
+ 262 1.37240 1.00000 1.37240 1.00000
+ 263 1.37942 1.00000 1.37942 1.00000
+ 264 1.40575 1.00000 1.40575 1.00000
+ 265 1.48392 1.00000 1.48392 1.00000
+ 266 1.50020 1.00000 1.50020 1.00000
+ 267 1.52784 1.00000 1.52784 1.00000
+ 268 1.53217 1.00000 1.53217 1.00000
+ 269 1.57451 1.00000 1.57451 1.00000
+ 270 1.69582 1.00000 1.69582 1.00000
+ 271 1.72148 1.00000 1.72148 1.00000
+ 272 1.75987 1.00000 1.75987 1.00000
+ 273 1.76733 1.00000 1.76733 1.00000
+ 274 1.79733 1.00000 1.79733 1.00000
+ 275 1.87647 1.00000 1.87647 1.00000
+ 276 1.91717 1.00000 1.91717 1.00000
+ 277 2.03101 1.00000 2.03101 1.00000
+ 278 2.03732 1.00000 2.03732 1.00000
+ 279 2.06364 1.00000 2.06364 1.00000
+ 280 2.08608 1.00000 2.08608 1.00000
+ 281 2.11618 1.00000 2.11618 1.00000
+ 282 2.14611 1.00000 2.14611 1.00000
+ 283 2.17966 1.00000 2.17966 1.00000
+ 284 2.20014 1.00000 2.20014 1.00000
+ 285 2.20022 1.00000 2.20022 1.00000
+ 286 2.23713 1.00000 2.23713 1.00000
+ 287 2.25047 1.00000 2.25047 1.00000
+ 288 2.34504 1.00000 2.34504 1.00000
+ 289 2.37166 1.00000 2.37166 1.00000
+ 290 2.41218 1.00000 2.41218 1.00000
+ 291 2.47947 1.00000 2.47947 1.00000
+ 292 2.55159 1.00000 2.55159 1.00000
+ 293 2.55275 1.00000 2.55275 1.00000
+ 294 2.59909 1.00000 2.59909 1.00000
+ 295 2.60762 1.00000 2.60762 1.00000
+ 296 2.73757 1.00000 2.73757 1.00000
+ 297 2.87082 1.00000 2.87082 1.00000
+ 298 2.95008 1.00000 2.95008 1.00000
+ 299 2.95218 1.00000 2.95218 1.00000
+ 300 2.96943 1.00000 2.96943 1.00000
+ 301 2.97625 1.00000 2.97625 1.00000
+ 302 2.98098 1.00000 2.98098 1.00000
+ 303 2.98670 1.00000 2.98670 1.00000
+ 304 3.00724 1.00000 3.00724 1.00000
+ 305 3.11956 1.00000 3.11956 1.00000
+ 306 3.12943 1.00000 3.12943 1.00000
+ 307 3.47256 1.00000 3.47256 1.00000
+ 308 3.47392 1.00000 3.47392 1.00000
+ 309 3.49843 1.00000 3.49843 1.00000
+ 310 3.50161 1.00000 3.50161 1.00000
+ 311 3.51330 1.00000 3.51330 1.00000
+ 312 3.51875 1.00000 3.51875 1.00000
+ 313 3.53719 1.00000 3.53719 1.00000
+ 314 3.54211 1.00000 3.54211 1.00000
+ 315 3.55056 1.00000 3.55056 1.00000
+ 316 3.56046 1.00000 3.56046 1.00000
+ 317 3.57807 1.00000 3.57807 1.00000
+ 318 3.63941 1.00000 3.63941 1.00000
+ 319 3.64395 1.00000 3.64395 1.00000
+ 320 3.64522 1.00000 3.64522 1.00000
+ 321 3.65791 1.00000 3.65791 1.00000
+ 322 3.67780 1.00000 3.67780 1.00000
+ 323 3.68055 1.00000 3.68055 1.00000
+ 324 3.69635 1.00000 3.69635 1.00000
+ 325 3.72283 1.00000 3.72283 1.00000
+ 326 3.75609 0.99999 3.75609 0.99999
+ 327 3.75921 0.99999 3.75921 0.99999
+ 328 3.76726 0.99999 3.76726 0.99999
+ 329 3.80608 0.99999 3.80608 0.99999
+ 330 3.81343 0.99999 3.81343 0.99999
+ 331 3.82667 0.99999 3.82667 0.99999
+ 332 3.83019 0.99999 3.83019 0.99999
+ 333 3.83352 0.99999 3.83352 0.99999
+ 334 3.83651 0.99999 3.83651 0.99999
+ 335 3.85935 0.99998 3.85935 0.99998
+ 336 3.86866 0.99998 3.86866 0.99998
+ 337 3.89234 0.99997 3.89234 0.99997
+ 338 3.89439 0.99997 3.89439 0.99997
+ 339 3.90413 0.99997 3.90413 0.99997
+ 340 3.92783 0.99996 3.92783 0.99996
+ 341 3.95170 0.99995 3.95170 0.99995
+ 342 3.95639 0.99995 3.95639 0.99995
+ 343 3.97383 0.99994 3.97383 0.99994
+ 344 3.97406 0.99994 3.97406 0.99994
+ 345 4.00818 0.99992 4.00818 0.99992
+ 346 4.01449 0.99991 4.01449 0.99991
+ 347 4.02024 0.99991 4.02024 0.99991
+ 348 4.03088 0.99990 4.03088 0.99990
+ 349 4.07870 0.99983 4.07870 0.99983
+ 350 4.08327 0.99983 4.08327 0.99983
+ 351 4.08692 0.99982 4.08692 0.99982
+ 352 4.12125 0.99975 4.12125 0.99975
+ 353 4.13103 0.99972 4.13103 0.99972
+ 354 4.13755 0.99970 4.13755 0.99970
+ 355 4.13913 0.99970 4.13913 0.99970
+ 356 4.16544 0.99961 4.16544 0.99961
+ 357 4.17503 0.99957 4.17503 0.99957
+ 358 4.17925 0.99955 4.17925 0.99955
+ 359 4.19996 0.99944 4.19996 0.99944
+ 360 4.20920 0.99939 4.20920 0.99939
+ 361 4.21684 0.99934 4.21684 0.99934
+ 362 4.22113 0.99931 4.22113 0.99931
+ 363 4.22302 0.99930 4.22302 0.99930
+ 364 4.29560 0.99855 4.29560 0.99855
+ 365 4.31121 0.99831 4.31121 0.99831
+ 366 4.36373 0.99714 4.36373 0.99714
+ 367 4.41015 0.99546 4.41015 0.99546
+ 368 4.41639 0.99517 4.41639 0.99517
+ 369 4.44764 0.99341 4.44764 0.99341
+ 370 4.50108 0.98880 4.50108 0.98880
+ 371 4.53052 0.98503 4.53052 0.98503
+ 372 4.53436 0.98445 4.53436 0.98445
+ 373 4.55215 0.98148 4.55215 0.98148
+ 374 4.57086 0.97776 4.57086 0.97776
+ 375 4.74249 0.88764 4.74249 0.88764
+ 376 4.79584 0.82250 4.79584 0.82250
+ 377 4.89160 0.64009 4.89160 0.64009
+ 378 4.89339 0.63598 4.89339 0.63598
+ 379 4.89800 0.62524 4.89800 0.62524
+ 380 9.71146 0.00000 9.71146 0.00000
+ 381 12.11048 0.00000 12.11048 0.00000
+ 382 12.13168 0.00000 12.13168 0.00000
+ 383 12.70987 0.00000 12.70987 0.00000
+ 384 12.71426 0.00000 12.71426 0.00000
+ 385 12.82765 0.00000 12.82765 0.00000
+ 386 12.84831 0.00000 12.84831 0.00000
+ 387 12.85040 0.00000 12.85040 0.00000
+ 388 12.85244 0.00000 12.85244 0.00000
+ 389 12.93376 0.00000 12.93376 0.00000
+ 390 12.95786 0.00000 12.95786 0.00000
+ 391 12.98279 0.00000 12.98279 0.00000
+ 392 13.04515 0.00000 13.04515 0.00000
+ 393 13.30354 0.00000 13.30354 0.00000
+ 394 13.34379 0.00000 13.34379 0.00000
+ 395 13.37784 0.00000 13.37784 0.00000
+ 396 13.46850 0.00000 13.46850 0.00000
+ 397 14.11773 0.00000 14.11773 0.00000
+ 398 14.14692 0.00000 14.14692 0.00000
+ 399 14.14719 0.00000 14.14719 0.00000
+ 400 14.15877 0.00000 14.15877 0.00000
+ 401 14.19274 0.00000 14.19274 0.00000
+ 402 14.20034 0.00000 14.20034 0.00000
+ 403 14.27202 0.00000 14.27202 0.00000
+ 404 14.75620 0.00000 14.75620 0.00000
+ 405 14.75874 0.00000 14.75874 0.00000
+ 406 14.77349 0.00000 14.77349 0.00000
+ 407 14.78975 0.00000 14.78975 0.00000
+ 408 14.79283 0.00000 14.79283 0.00000
+ 409 14.81981 0.00000 14.81981 0.00000
+ 410 15.01138 0.00000 15.01138 0.00000
+ 411 15.02320 0.00000 15.02320 0.00000
+ 412 15.08186 0.00000 15.08186 0.00000
+ 413 15.09682 0.00000 15.09682 0.00000
+ 414 15.11991 0.00000 15.11991 0.00000
+ 415 15.15648 0.00000 15.15648 0.00000
+ 416 15.18394 0.00000 15.18394 0.00000
+ 417 15.38452 0.00000 15.38452 0.00000
+ 418 15.42506 0.00000 15.42506 0.00000
+ 419 15.48573 0.00000 15.48573 0.00000
+ 420 15.50739 0.00000 15.50739 0.00000
+ 421 15.51519 0.00000 15.51519 0.00000
+ 422 15.53540 0.00000 15.53540 0.00000
+ 423 15.56371 0.00000 15.56371 0.00000
+ 424 15.59293 0.00000 15.59293 0.00000
+ 425 15.59803 0.00000 15.59803 0.00000
+ 426 15.66145 0.00000 15.66145 0.00000
+ 427 15.68010 0.00000 15.68010 0.00000
+ 428 15.70174 0.00000 15.70174 0.00000
+ 429 15.71325 0.00000 15.71325 0.00000
+ 430 15.73683 0.00000 15.73683 0.00000
+ 431 16.11700 0.00000 16.11700 0.00000
+ 432 16.14391 0.00000 16.14391 0.00000
+ 433 16.20048 0.00000 16.20048 0.00000
+ 434 16.21142 0.00000 16.21142 0.00000
+ 435 16.26118 0.00000 16.26118 0.00000
+ 436 16.26418 0.00000 16.26418 0.00000
+ 437 16.30770 0.00000 16.30770 0.00000
+ 438 16.32233 0.00000 16.32233 0.00000
+ 439 16.55463 0.00000 16.55463 0.00000
+ 440 16.56055 0.00000 16.56055 0.00000
+ 441 16.59434 0.00000 16.59434 0.00000
+ 442 16.62172 0.00000 16.62172 0.00000
+ 443 16.62534 0.00000 16.62534 0.00000
+ 444 16.62772 0.00000 16.62772 0.00000
+ 445 16.67241 0.00000 16.67241 0.00000
+ 446 16.69105 0.00000 16.69105 0.00000
+ 447 16.69917 0.00000 16.69917 0.00000
+ 448 16.71886 0.00000 16.71886 0.00000
+ 449 16.74833 0.00000 16.74833 0.00000
+ 450 16.75017 0.00000 16.75017 0.00000
+ 451 16.82611 0.00000 16.82611 0.00000
+ 452 16.83428 0.00000 16.83428 0.00000
+ 453 17.03359 0.00000 17.03359 0.00000
+ 454 17.03900 0.00000 17.03900 0.00000
+ 455 17.08294 0.00000 17.08294 0.00000
+ 456 17.09119 0.00000 17.09119 0.00000
+ 457 17.12405 0.00000 17.12405 0.00000
+ 458 17.26592 0.00000 17.26592 0.00000
+
+Fermi level: 4.94918
+
+Gap: 4.813 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00540 -0.01593 0.00149
+ 1 Mg -0.00645 -0.00109 0.00356
+ 2 Mg -0.00797 0.01368 0.00589
+ 3 Mg 0.03610 0.00610 -0.01993
+ 4 Mg 0.01229 0.02138 -0.00392
+ 5 Mg -0.00044 0.01148 0.01683
+ 6 Mg 0.01300 -0.00195 0.01342
+ 7 Mg 0.00019 0.00003 -0.00011
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.01303 0.02855 0.01287
+ 10 Mg -0.01125 -0.01346 -0.01038
+ 11 Mg -0.01233 0.00560 -0.00870
+ 12 Mg -0.02731 -0.00462 0.01508
+ 13 Mg 0.00000 -0.00000 0.00000
+ 14 Mg 0.00896 -0.01287 0.01229
+ 15 Mg -0.01209 0.01684 0.00171
+ 16 Mg 0.00310 -0.02582 -0.02177
+ 17 Mg 0.00510 -0.00329 0.01778
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00510 0.00329 -0.01778
+ 20 Mg 0.01044 0.01613 0.02385
+ 21 Mg -0.00319 -0.01942 0.00673
+ 22 Mg 0.01481 -0.01680 -0.01104
+ 23 Mg -0.00246 0.00727 -0.01415
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.00246 -0.00727 0.01415
+ 26 Mg -0.01481 0.01680 0.01104
+ 27 Mg 0.00319 0.01942 -0.00673
+ 28 Mg -0.01044 -0.01613 -0.02385
+ 29 Mg -0.00019 -0.00003 0.00011
+ 30 Mg -0.01300 0.00195 -0.01342
+ 31 Mg -0.00310 0.02582 0.02177
+ 32 Mg 0.01209 -0.01684 -0.00171
+ 33 Mg -0.00896 0.01287 -0.01229
+ 34 Mg 0.02731 0.00462 -0.01508
+ 35 Mg 0.01233 -0.00560 0.00870
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.01125 0.01346 0.01038
+ 38 Mg -0.01303 -0.02855 -0.01287
+ 39 Mg 0.00645 0.00109 -0.00356
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00044 -0.01148 -0.01683
+ 42 Mg -0.01229 -0.02138 0.00392
+ 43 Mg -0.03610 -0.00610 0.01993
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.00797 -0.01368 -0.00589
+ 46 Mg 0.00540 0.01593 -0.00149
+ 47 O -0.03114 0.01312 -0.02001
+ 48 O 0.02245 0.00210 -0.02214
+ 49 O 0.01932 0.01186 -0.00510
+ 50 O -0.00363 0.00121 -0.00035
+ 51 O -0.02245 -0.00210 0.02214
+ 52 O -0.00836 -0.00827 0.03460
+ 53 O 0.03114 -0.01312 0.02001
+ 54 O -0.00973 -0.02022 0.02181
+ 55 O -0.03493 0.00095 -0.01071
+ 56 O 0.00363 -0.00121 0.00035
+ 57 O 0.01952 0.01782 -0.02644
+ 58 O -0.01932 -0.01186 0.00510
+ 59 O 0.00432 -0.01483 0.01843
+ 60 O 0.03617 -0.00841 -0.00431
+ 61 O 0.01711 0.00523 0.03260
+ 62 O -0.00531 0.00380 0.01154
+ 63 O -0.02805 0.01383 -0.00095
+ 64 O 0.00433 -0.01766 0.03481
+ 65 O 0.00980 -0.01475 0.01324
+ 66 O -0.01125 -0.00660 -0.00240
+ 67 O 0.01644 -0.02509 0.02210
+ 68 O 0.03104 -0.02317 0.00613
+ 69 O -0.01686 0.01271 -0.01150
+ 70 O 0.01690 -0.00574 -0.01489
+ 71 O 0.00059 0.03589 0.01206
+ 72 O 0.00457 0.02918 -0.02579
+ 73 O 0.03009 0.00678 -0.00686
+ 74 O 0.01125 0.00660 0.00240
+ 75 O -0.00980 0.01475 -0.01324
+ 76 O 0.02805 -0.01383 0.00095
+ 77 O 0.00531 -0.00380 -0.01154
+ 78 O -0.01711 -0.00523 -0.03260
+ 79 O -0.00121 -0.00203 0.00302
+ 80 O -0.00457 -0.02918 0.02579
+ 81 O -0.00059 -0.03589 -0.01206
+ 82 O 0.01686 -0.01271 0.01150
+ 83 O -0.03104 0.02317 -0.00613
+ 84 O -0.01644 0.02509 -0.02210
+ 85 O 0.03493 -0.00095 0.01071
+ 86 O 0.00973 0.02022 -0.02181
+ 87 O -0.03009 -0.00678 0.00686
+ 88 O 0.00836 0.00827 -0.03460
+ 89 O -0.03617 0.00841 0.00431
+ 90 O -0.00432 0.01483 -0.01843
+ 91 O 0.00121 0.00203 -0.00302
+ 92 O -0.01952 -0.01782 0.02644
+ 93 O -0.00433 0.01766 -0.03481
+ 94 O -0.01690 0.00574 0.01489
+
+Writing to relaxed.gpw.gz (mode='')
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 6.732 6.611 0.8% |
+ Symmetrize density: 0.121 0.121 0.0% |
+Forces: 42.003 42.003 4.8% |-|
+Hamiltonian: 12.462 0.024 0.0% |
+ Atomic: 5.271 0.879 0.1% |
+ XC Correction: 4.392 4.392 0.5% |
+ Calculate atomic Hamiltonians: 5.654 5.654 0.6% |
+ Communicate: 0.003 0.003 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.010 0.010 0.0% |
+ XC 3D grid: 1.501 1.501 0.2% |
+LCAO initialization: 26.977 0.072 0.0% |
+ LCAO eigensolver: 2.956 0.001 0.0% |
+ Calculate projections: 0.024 0.024 0.0% |
+ DenseAtomicCorrection: 0.015 0.015 0.0% |
+ Distribute overlap matrix: 0.261 0.261 0.0% |
+ Orbital Layouts: 0.227 0.227 0.0% |
+ Potential matrix: 2.429 2.429 0.3% |
+ LCAO to grid: 23.123 23.123 2.6% ||
+ Set positions (LCAO WFS): 0.826 0.130 0.0% |
+ Basic WFS set positions: 0.009 0.009 0.0% |
+ Basis functions set positions: 0.001 0.001 0.0% |
+ P tci: 0.345 0.345 0.0% |
+ ST tci: 0.148 0.148 0.0% |
+ mktci: 0.194 0.194 0.0% |
+PWDescriptor: 0.427 0.427 0.0% |
+Redistribute: 0.029 0.029 0.0% |
+SCF-cycle: 777.617 0.261 0.0% |
+ Davidson: 552.086 134.997 15.3% |-----|
+ Apply H: 34.350 32.873 3.7% ||
+ HMM T: 1.477 1.477 0.2% |
+ Subspace diag: 78.489 0.041 0.0% |
+ calc_h_matrix: 47.258 13.350 1.5% ||
+ Apply H: 33.908 32.451 3.7% ||
+ HMM T: 1.457 1.457 0.2% |
+ diagonalize: 11.544 11.544 1.3% ||
+ rotate_psi: 19.646 19.646 2.2% ||
+ calc. matrices: 149.772 81.054 9.2% |---|
+ Apply H: 68.718 65.656 7.5% |--|
+ HMM T: 3.062 3.062 0.3% |
+ diagonalize: 114.561 114.561 13.0% |----|
+ rotate_psi: 39.918 39.918 4.5% |-|
+ Density: 83.202 0.002 0.0% |
+ Atomic density matrices: 1.148 1.148 0.1% |
+ Mix: 63.705 63.705 7.2% |--|
+ Multipole moments: 0.039 0.039 0.0% |
+ Pseudo density: 18.308 16.669 1.9% ||
+ Symmetrize density: 1.638 1.638 0.2% |
+ Hamiltonian: 138.008 0.277 0.0% |
+ Atomic: 56.623 6.527 0.7% |
+ XC Correction: 50.096 50.096 5.7% |-|
+ Calculate atomic Hamiltonians: 63.508 63.508 7.2% |--|
+ Communicate: 0.010 0.010 0.0% |
+ Poisson: 0.090 0.090 0.0% |
+ XC 3D grid: 17.500 17.500 2.0% ||
+ Orthonormalize: 4.061 0.006 0.0% |
+ calc_s_matrix: 0.594 0.594 0.1% |
+ inverse-cholesky: 0.180 0.180 0.0% |
+ projections: 2.408 2.408 0.3% |
+ rotate_psi_s: 0.872 0.872 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 13.920 13.920 1.6% ||
+-------------------------------------------------------------------
+Total: 880.168 100.0%
+
+Memory usage: 582.88 MiB
+Date: Mon May 25 23:45:13 2026
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relax.py b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relax.py
new file mode 100644
index 000000000..b64e0de71
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relax.py
@@ -0,0 +1,36 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=400),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=1,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
+
+# Force static energy calculation (unrelaxed) and save
+atoms.get_potential_energy()
+calc.write("relaxed.gpw.gz")
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relax.traj b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relax.traj
new file mode 100644
index 000000000..3dc175c8e
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relaxed.gpw.gz
new file mode 100644
index 000000000..c81e2f274
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/structure.cif b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/structure.cif
new file mode 100644
index 000000000..8e3781fe5
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_+1_unrelaxed/structure.cif
@@ -0,0 +1,121 @@
+# generated using pymatgen
+data_Mg47O48
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.27315998
+_cell_length_b 10.27315998
+_cell_length_c 10.27315998
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg47O48
+_chemical_formula_sum 'Mg47 O48'
+_cell_volume 885.25120061
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg32 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg33 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg34 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg35 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg36 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg37 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg38 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg39 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg40 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg41 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg42 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg43 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg44 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg45 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg46 1 0.91666667 0.75000000 0.08333333 1.0
+ O O47 1 0.70833333 0.12500000 0.54166667 1.0
+ O O48 1 0.79166667 0.87500000 0.45833333 1.0
+ O O49 1 0.70833333 0.62500000 0.54166667 1.0
+ O O50 1 0.79166667 0.37500000 0.45833333 1.0
+ O O51 1 0.20833333 0.12500000 0.54166667 1.0
+ O O52 1 0.87500000 0.12500000 0.37500000 1.0
+ O O53 1 0.29166667 0.87500000 0.45833333 1.0
+ O O54 1 0.95833333 0.87500000 0.29166667 1.0
+ O O55 1 0.62500000 0.87500000 0.12500000 1.0
+ O O56 1 0.20833333 0.62500000 0.54166667 1.0
+ O O57 1 0.87500000 0.62500000 0.37500000 1.0
+ O O58 1 0.29166667 0.37500000 0.45833333 1.0
+ O O59 1 0.95833333 0.37500000 0.29166667 1.0
+ O O60 1 0.62500000 0.37500000 0.12500000 1.0
+ O O61 1 0.37500000 0.12500000 0.37500000 1.0
+ O O62 1 0.04166667 0.12500000 0.20833333 1.0
+ O O63 1 0.70833333 0.12500000 0.04166667 1.0
+ O O64 1 0.45833333 0.87500000 0.29166667 1.0
+ O O65 1 0.12500000 0.87500000 0.12500000 1.0
+ O O66 1 0.79166667 0.87500000 0.95833333 1.0
+ O O67 1 0.37500000 0.62500000 0.37500000 1.0
+ O O68 1 0.04166667 0.62500000 0.20833333 1.0
+ O O69 1 0.70833333 0.62500000 0.04166667 1.0
+ O O70 1 0.45833333 0.37500000 0.29166667 1.0
+ O O71 1 0.12500000 0.37500000 0.12500000 1.0
+ O O72 1 0.79166667 0.37500000 0.95833333 1.0
+ O O73 1 0.54166667 0.12500000 0.20833333 1.0
+ O O74 1 0.20833333 0.12500000 0.04166667 1.0
+ O O75 1 0.87500000 0.12500000 0.87500000 1.0
+ O O76 1 0.29166667 0.87500000 0.95833333 1.0
+ O O77 1 0.95833333 0.87500000 0.79166667 1.0
+ O O78 1 0.62500000 0.87500000 0.62500000 1.0
+ O O79 1 0.54166667 0.62500000 0.20833333 1.0
+ O O80 1 0.20833333 0.62500000 0.04166667 1.0
+ O O81 1 0.87500000 0.62500000 0.87500000 1.0
+ O O82 1 0.29166667 0.37500000 0.95833333 1.0
+ O O83 1 0.95833333 0.37500000 0.79166667 1.0
+ O O84 1 0.62500000 0.37500000 0.62500000 1.0
+ O O85 1 0.37500000 0.12500000 0.87500000 1.0
+ O O86 1 0.04166667 0.12500000 0.70833333 1.0
+ O O87 1 0.45833333 0.87500000 0.79166667 1.0
+ O O88 1 0.12500000 0.87500000 0.62500000 1.0
+ O O89 1 0.37500000 0.62500000 0.87500000 1.0
+ O O90 1 0.04166667 0.62500000 0.70833333 1.0
+ O O91 1 0.45833333 0.37500000 0.79166667 1.0
+ O O92 1 0.12500000 0.37500000 0.62500000 1.0
+ O O93 1 0.54166667 0.12500000 0.70833333 1.0
+ O O94 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-1/gpaw_output.txt b/tests/data/gpaw_mgo_test/v_Mg_-1/gpaw_output.txt
new file mode 100644
index 000000000..2c24e78e0
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_-1/gpaw_output.txt
@@ -0,0 +1,8632 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon May 25 15:51:42 2026
+Arch: x86_64
+Pid: 13120
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/v_Mg_-1
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: -1
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 400.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -354094.220222 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 4
+
+ ( 1 0 0) ( 0 0 1) ( 0 0 -1) (-1 0 0)
+ ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
+ ( 0 0 1) ( 1 0 0) (-1 0 0) ( 0 0 -1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 400.000 eV
+ Number of coefficients: 16117 (reduced to 8059)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 48*48*48 grid
+ Fine grid: 96*96*96 grid
+ Total Charge: -1.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 96*96*96 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: -1.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 204.77 MiB
+ Calculator: 51.54 MiB
+ Density: 7.84 MiB
+ Arrays: 3.69 MiB
+ Localized functions: 2.67 MiB
+ Mixer: 1.48 MiB
+ Hamiltonian: 2.81 MiB
+ Arrays: 2.74 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.06 MiB
+ Wavefunctions: 40.89 MiB
+ Arrays psit_nG: 14.15 MiB
+ Eigensolver: 23.31 MiB
+ Projections: 1.08 MiB
+ Projectors: 0.15 MiB
+ PW-descriptor: 2.20 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 95
+Number of atomic orbitals: 568
+Number of bands in calculation: 460
+Number of valence electrons: 759
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 460 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg Mg Mg
+ O O
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.280483 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.136580 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424387 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856097 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712193 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712193 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856097 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424387 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856097 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712193 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136580 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280483 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856097 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992677 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.424387 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856097 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136580 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.568290 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136580 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.000000 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280483 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712193 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.992677 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.424387 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.704870 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.136580 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.568290 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.848773 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.560967 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.704870 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280483 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280483 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424387 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136580 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856097 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.848773 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856097 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848773 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.280483 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712193 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992677 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000000 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.704870 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136580 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.712193 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.856097 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.848773 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.712193 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.856097 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.712193 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856097 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.712193 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.992677 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.568290 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000000 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.280483 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.712193 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.280483 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.424387 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.280483 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.712193 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424387 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.856097 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424387 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.136580 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.856097 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424387 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.856097 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.424387 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712193 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.280483 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000000 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.712193 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.856097 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 15:52:12 -518.337292 +0.0000
+iter: 2 15:52:19 -508.779249 -0.37 -1.05 +0.0000
+iter: 3 15:52:25 -479.207891 -0.45 -1.10 +0.0000
+iter: 4 15:52:32 -501.334056 -0.03 -1.34 -0.0000
+iter: 5 15:52:38 -477.603518 -1.16 -1.36 +0.0000
+iter: 6 15:52:45 -478.273906 -1.68 -2.05 +0.0000
+iter: 7 15:52:51 -478.108760 -1.85 -2.16 +0.0000
+iter: 8 15:52:58 -477.813124 -2.84 -2.27 +0.0000
+iter: 9 15:53:06 -477.786958c -3.44 -2.73 +0.0000
+iter: 10 15:53:14 -477.787087c -4.87 -2.92 +0.0000
+iter: 11 15:53:20 -477.796171c -4.08 -3.00 -0.0000
+iter: 12 15:53:27 -477.788610c -4.78 -3.07 -0.0000
+iter: 13 15:53:35 -477.788769c -6.07 -3.37 -0.0000
+iter: 14 15:53:42 -477.788775c -5.47 -3.40 -0.0000
+iter: 15 15:53:50 -477.789872c -4.65 -3.47 -0.0000
+iter: 16 15:53:58 -477.789273c -5.58 -3.58 -0.0000
+iter: 17 15:54:06 -477.789183c -6.81 -4.31c -0.0000
+iter: 18 15:54:13 -477.789183c -7.66c -4.28c -0.0000
+
+Converged after 18 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +234.920720
+Potential: -38.032315
+External: +0.000000
+XC: -667.142919
+Entropy (-ST): -0.324632
+Local: -7.372353
+SIC: +0.000000
+--------------------------
+Free energy: -477.951499
+Extrapolated: -477.789183
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.75919 1.00000 -67.75919 1.00000
+ 1 -67.75855 1.00000 -67.75855 1.00000
+ 2 -67.75480 1.00000 -67.75480 1.00000
+ 3 -67.75428 1.00000 -67.75428 1.00000
+ 4 -67.71372 1.00000 -67.71372 1.00000
+ 5 -67.70438 1.00000 -67.70438 1.00000
+ 6 -67.70437 1.00000 -67.70437 1.00000
+ 7 -67.67253 1.00000 -67.67253 1.00000
+ 8 -67.67247 1.00000 -67.67247 1.00000
+ 9 -67.67103 1.00000 -67.67103 1.00000
+ 10 -67.67095 1.00000 -67.67095 1.00000
+ 11 -67.66262 1.00000 -67.66262 1.00000
+ 12 -67.66255 1.00000 -67.66255 1.00000
+ 13 -67.66215 1.00000 -67.66215 1.00000
+ 14 -67.66212 1.00000 -67.66212 1.00000
+ 15 -67.65918 1.00000 -67.65918 1.00000
+ 16 -67.65915 1.00000 -67.65915 1.00000
+ 17 -67.65788 1.00000 -67.65788 1.00000
+ 18 -67.65787 1.00000 -67.65787 1.00000
+ 19 -67.65444 1.00000 -67.65444 1.00000
+ 20 -67.65442 1.00000 -67.65442 1.00000
+ 21 -67.65429 1.00000 -67.65429 1.00000
+ 22 -67.65423 1.00000 -67.65423 1.00000
+ 23 -67.63220 1.00000 -67.63220 1.00000
+ 24 -67.63210 1.00000 -67.63210 1.00000
+ 25 -67.58384 1.00000 -67.58384 1.00000
+ 26 -67.56971 1.00000 -67.56971 1.00000
+ 27 -67.56967 1.00000 -67.56967 1.00000
+ 28 -67.56841 1.00000 -67.56841 1.00000
+ 29 -67.45705 1.00000 -67.45705 1.00000
+ 30 -67.45701 1.00000 -67.45701 1.00000
+ 31 -67.45700 1.00000 -67.45700 1.00000
+ 32 -67.45699 1.00000 -67.45699 1.00000
+ 33 -67.43441 1.00000 -67.43441 1.00000
+ 34 -67.43440 1.00000 -67.43440 1.00000
+ 35 -67.13688 1.00000 -67.13688 1.00000
+ 36 -67.13686 1.00000 -67.13686 1.00000
+ 37 -67.12557 1.00000 -67.12557 1.00000
+ 38 -67.12545 1.00000 -67.12545 1.00000
+ 39 -67.12417 1.00000 -67.12417 1.00000
+ 40 -67.12410 1.00000 -67.12410 1.00000
+ 41 -67.11364 1.00000 -67.11364 1.00000
+ 42 -67.11313 1.00000 -67.11313 1.00000
+ 43 -67.11258 1.00000 -67.11258 1.00000
+ 44 -67.11168 1.00000 -67.11168 1.00000
+ 45 -67.11118 1.00000 -67.11118 1.00000
+ 46 -67.11067 1.00000 -67.11067 1.00000
+ 47 -34.55966 1.00000 -34.55966 1.00000
+ 48 -34.55420 1.00000 -34.55420 1.00000
+ 49 -34.54475 1.00000 -34.54475 1.00000
+ 50 -34.54122 1.00000 -34.54122 1.00000
+ 51 -34.54026 1.00000 -34.54026 1.00000
+ 52 -34.53833 1.00000 -34.53833 1.00000
+ 53 -34.53830 1.00000 -34.53830 1.00000
+ 54 -34.53713 1.00000 -34.53713 1.00000
+ 55 -34.53357 1.00000 -34.53357 1.00000
+ 56 -34.53255 1.00000 -34.53255 1.00000
+ 57 -34.52626 1.00000 -34.52626 1.00000
+ 58 -34.51591 1.00000 -34.51591 1.00000
+ 59 -34.50287 1.00000 -34.50287 1.00000
+ 60 -34.49642 1.00000 -34.49642 1.00000
+ 61 -34.49082 1.00000 -34.49082 1.00000
+ 62 -34.48969 1.00000 -34.48969 1.00000
+ 63 -34.48726 1.00000 -34.48726 1.00000
+ 64 -34.48676 1.00000 -34.48676 1.00000
+ 65 -34.48321 1.00000 -34.48321 1.00000
+ 66 -34.48264 1.00000 -34.48264 1.00000
+ 67 -34.47649 1.00000 -34.47649 1.00000
+ 68 -34.46463 1.00000 -34.46463 1.00000
+ 69 -34.46399 1.00000 -34.46399 1.00000
+ 70 -34.46158 1.00000 -34.46158 1.00000
+ 71 -34.45935 1.00000 -34.45935 1.00000
+ 72 -34.45757 1.00000 -34.45757 1.00000
+ 73 -34.45742 1.00000 -34.45742 1.00000
+ 74 -34.45661 1.00000 -34.45661 1.00000
+ 75 -34.45620 1.00000 -34.45620 1.00000
+ 76 -34.45240 1.00000 -34.45240 1.00000
+ 77 -34.45130 1.00000 -34.45130 1.00000
+ 78 -34.45021 1.00000 -34.45021 1.00000
+ 79 -34.44835 1.00000 -34.44835 1.00000
+ 80 -34.44832 1.00000 -34.44832 1.00000
+ 81 -34.44804 1.00000 -34.44804 1.00000
+ 82 -34.44621 1.00000 -34.44621 1.00000
+ 83 -34.44457 1.00000 -34.44457 1.00000
+ 84 -34.44270 1.00000 -34.44270 1.00000
+ 85 -34.44263 1.00000 -34.44263 1.00000
+ 86 -34.44200 1.00000 -34.44200 1.00000
+ 87 -34.44107 1.00000 -34.44107 1.00000
+ 88 -34.44019 1.00000 -34.44019 1.00000
+ 89 -34.43990 1.00000 -34.43990 1.00000
+ 90 -34.43914 1.00000 -34.43914 1.00000
+ 91 -34.43899 1.00000 -34.43899 1.00000
+ 92 -34.43743 1.00000 -34.43743 1.00000
+ 93 -34.43678 1.00000 -34.43678 1.00000
+ 94 -34.43657 1.00000 -34.43657 1.00000
+ 95 -34.43593 1.00000 -34.43593 1.00000
+ 96 -34.43433 1.00000 -34.43433 1.00000
+ 97 -34.43165 1.00000 -34.43165 1.00000
+ 98 -34.43146 1.00000 -34.43146 1.00000
+ 99 -34.43138 1.00000 -34.43138 1.00000
+ 100 -34.43088 1.00000 -34.43088 1.00000
+ 101 -34.43028 1.00000 -34.43028 1.00000
+ 102 -34.42954 1.00000 -34.42954 1.00000
+ 103 -34.42757 1.00000 -34.42757 1.00000
+ 104 -34.42631 1.00000 -34.42631 1.00000
+ 105 -34.42622 1.00000 -34.42622 1.00000
+ 106 -34.42577 1.00000 -34.42577 1.00000
+ 107 -34.42538 1.00000 -34.42538 1.00000
+ 108 -34.42530 1.00000 -34.42530 1.00000
+ 109 -34.42408 1.00000 -34.42408 1.00000
+ 110 -34.42211 1.00000 -34.42211 1.00000
+ 111 -34.42150 1.00000 -34.42150 1.00000
+ 112 -34.41341 1.00000 -34.41341 1.00000
+ 113 -34.41261 1.00000 -34.41261 1.00000
+ 114 -34.41255 1.00000 -34.41255 1.00000
+ 115 -34.41209 1.00000 -34.41209 1.00000
+ 116 -34.40750 1.00000 -34.40750 1.00000
+ 117 -34.40663 1.00000 -34.40663 1.00000
+ 118 -34.40401 1.00000 -34.40401 1.00000
+ 119 -34.40307 1.00000 -34.40307 1.00000
+ 120 -34.39664 1.00000 -34.39664 1.00000
+ 121 -34.39557 1.00000 -34.39557 1.00000
+ 122 -34.36363 1.00000 -34.36363 1.00000
+ 123 -34.36018 1.00000 -34.36018 1.00000
+ 124 -34.35159 1.00000 -34.35159 1.00000
+ 125 -34.34984 1.00000 -34.34984 1.00000
+ 126 -34.34980 1.00000 -34.34980 1.00000
+ 127 -34.34787 1.00000 -34.34787 1.00000
+ 128 -34.34771 1.00000 -34.34771 1.00000
+ 129 -34.34245 1.00000 -34.34245 1.00000
+ 130 -34.34161 1.00000 -34.34161 1.00000
+ 131 -34.33786 1.00000 -34.33786 1.00000
+ 132 -34.33745 1.00000 -34.33745 1.00000
+ 133 -34.33648 1.00000 -34.33648 1.00000
+ 134 -34.24021 1.00000 -34.24021 1.00000
+ 135 -34.24012 1.00000 -34.24012 1.00000
+ 136 -34.24003 1.00000 -34.24003 1.00000
+ 137 -34.23995 1.00000 -34.23995 1.00000
+ 138 -34.23886 1.00000 -34.23886 1.00000
+ 139 -34.23876 1.00000 -34.23876 1.00000
+ 140 -34.23803 1.00000 -34.23803 1.00000
+ 141 -34.23773 1.00000 -34.23773 1.00000
+ 142 -34.21846 1.00000 -34.21846 1.00000
+ 143 -34.21812 1.00000 -34.21812 1.00000
+ 144 -34.21809 1.00000 -34.21809 1.00000
+ 145 -34.21778 1.00000 -34.21778 1.00000
+ 146 -34.21775 1.00000 -34.21775 1.00000
+ 147 -34.21685 1.00000 -34.21685 1.00000
+ 148 -34.21677 1.00000 -34.21677 1.00000
+ 149 -34.21427 1.00000 -34.21427 1.00000
+ 150 -34.19545 1.00000 -34.19545 1.00000
+ 151 -34.19531 1.00000 -34.19531 1.00000
+ 152 -33.94140 1.00000 -33.94140 1.00000
+ 153 -33.93652 1.00000 -33.93652 1.00000
+ 154 -33.92580 1.00000 -33.92580 1.00000
+ 155 -33.92323 1.00000 -33.92323 1.00000
+ 156 -33.92291 1.00000 -33.92291 1.00000
+ 157 -33.92227 1.00000 -33.92227 1.00000
+ 158 -33.91754 1.00000 -33.91754 1.00000
+ 159 -33.91463 1.00000 -33.91463 1.00000
+ 160 -33.91016 1.00000 -33.91016 1.00000
+ 161 -33.90966 1.00000 -33.90966 1.00000
+ 162 -33.90665 1.00000 -33.90665 1.00000
+ 163 -33.90368 1.00000 -33.90368 1.00000
+ 164 -33.90360 1.00000 -33.90360 1.00000
+ 165 -33.90230 1.00000 -33.90230 1.00000
+ 166 -33.90119 1.00000 -33.90119 1.00000
+ 167 -33.89817 1.00000 -33.89817 1.00000
+ 168 -33.89664 1.00000 -33.89664 1.00000
+ 169 -33.89597 1.00000 -33.89597 1.00000
+ 170 -33.89422 1.00000 -33.89422 1.00000
+ 171 -33.88742 1.00000 -33.88742 1.00000
+ 172 -33.88723 1.00000 -33.88723 1.00000
+ 173 -33.88692 1.00000 -33.88692 1.00000
+ 174 -33.88548 1.00000 -33.88548 1.00000
+ 175 -33.88465 1.00000 -33.88465 1.00000
+ 176 -33.88347 1.00000 -33.88347 1.00000
+ 177 -33.88233 1.00000 -33.88233 1.00000
+ 178 -33.87997 1.00000 -33.87997 1.00000
+ 179 -33.87907 1.00000 -33.87907 1.00000
+ 180 -33.87683 1.00000 -33.87683 1.00000
+ 181 -33.87674 1.00000 -33.87674 1.00000
+ 182 -33.87242 1.00000 -33.87242 1.00000
+ 183 -33.86742 1.00000 -33.86742 1.00000
+ 184 -33.86699 1.00000 -33.86699 1.00000
+ 185 -33.86358 1.00000 -33.86358 1.00000
+ 186 -33.86265 1.00000 -33.86265 1.00000
+ 187 -33.86184 1.00000 -33.86184 1.00000
+ 188 -12.77925 1.00000 -12.77925 1.00000
+ 189 -12.20226 1.00000 -12.20226 1.00000
+ 190 -12.16910 1.00000 -12.16910 1.00000
+ 191 -12.16432 1.00000 -12.16432 1.00000
+ 192 -12.12662 1.00000 -12.12662 1.00000
+ 193 -12.11923 1.00000 -12.11923 1.00000
+ 194 -12.06737 1.00000 -12.06737 1.00000
+ 195 -12.00678 1.00000 -12.00678 1.00000
+ 196 -11.98109 1.00000 -11.98109 1.00000
+ 197 -11.92665 1.00000 -11.92665 1.00000
+ 198 -11.92276 1.00000 -11.92276 1.00000
+ 199 -11.78265 1.00000 -11.78265 1.00000
+ 200 -11.77484 1.00000 -11.77484 1.00000
+ 201 -11.70424 1.00000 -11.70424 1.00000
+ 202 -11.69932 1.00000 -11.69932 1.00000
+ 203 -11.68130 1.00000 -11.68130 1.00000
+ 204 -11.57876 1.00000 -11.57876 1.00000
+ 205 -11.55996 1.00000 -11.55996 1.00000
+ 206 -11.55431 1.00000 -11.55431 1.00000
+ 207 -11.54209 1.00000 -11.54209 1.00000
+ 208 -11.52320 1.00000 -11.52320 1.00000
+ 209 -11.51529 1.00000 -11.51529 1.00000
+ 210 -11.51290 1.00000 -11.51290 1.00000
+ 211 -11.46541 1.00000 -11.46541 1.00000
+ 212 -11.45837 1.00000 -11.45837 1.00000
+ 213 -11.44583 1.00000 -11.44583 1.00000
+ 214 -11.43489 1.00000 -11.43489 1.00000
+ 215 -11.39547 1.00000 -11.39547 1.00000
+ 216 -11.37965 1.00000 -11.37965 1.00000
+ 217 -11.35655 1.00000 -11.35655 1.00000
+ 218 -11.34900 1.00000 -11.34900 1.00000
+ 219 -11.34469 1.00000 -11.34469 1.00000
+ 220 -11.33450 1.00000 -11.33450 1.00000
+ 221 -11.30063 1.00000 -11.30063 1.00000
+ 222 -11.29196 1.00000 -11.29196 1.00000
+ 223 -11.27779 1.00000 -11.27779 1.00000
+ 224 -11.27709 1.00000 -11.27709 1.00000
+ 225 -11.26185 1.00000 -11.26185 1.00000
+ 226 -11.25897 1.00000 -11.25897 1.00000
+ 227 -11.24586 1.00000 -11.24586 1.00000
+ 228 -11.21458 1.00000 -11.21458 1.00000
+ 229 -11.19830 1.00000 -11.19830 1.00000
+ 230 -10.44456 1.00000 -10.44456 1.00000
+ 231 -10.20581 1.00000 -10.20581 1.00000
+ 232 -10.19901 1.00000 -10.19901 1.00000
+ 233 -10.18678 1.00000 -10.18678 1.00000
+ 234 -10.08431 1.00000 -10.08431 1.00000
+ 235 -10.07737 1.00000 -10.07737 1.00000
+ 236 0.11143 1.00000 0.11143 1.00000
+ 237 0.11185 1.00000 0.11185 1.00000
+ 238 0.11663 1.00000 0.11663 1.00000
+ 239 0.14016 1.00000 0.14016 1.00000
+ 240 0.61223 1.00000 0.61223 1.00000
+ 241 0.61299 1.00000 0.61299 1.00000
+ 242 0.61443 1.00000 0.61443 1.00000
+ 243 0.95595 1.00000 0.95595 1.00000
+ 244 0.97020 1.00000 0.97020 1.00000
+ 245 0.97722 1.00000 0.97722 1.00000
+ 246 0.97818 1.00000 0.97818 1.00000
+ 247 0.98342 1.00000 0.98342 1.00000
+ 248 1.01003 1.00000 1.01003 1.00000
+ 249 1.05405 1.00000 1.05405 1.00000
+ 250 1.08746 1.00000 1.08746 1.00000
+ 251 1.11058 1.00000 1.11058 1.00000
+ 252 1.13208 1.00000 1.13208 1.00000
+ 253 1.17122 1.00000 1.17122 1.00000
+ 254 1.18017 1.00000 1.18017 1.00000
+ 255 1.18063 1.00000 1.18063 1.00000
+ 256 1.24403 1.00000 1.24403 1.00000
+ 257 1.25060 1.00000 1.25060 1.00000
+ 258 1.25851 1.00000 1.25851 1.00000
+ 259 1.28889 1.00000 1.28889 1.00000
+ 260 1.29378 1.00000 1.29378 1.00000
+ 261 1.32127 1.00000 1.32127 1.00000
+ 262 1.35523 1.00000 1.35523 1.00000
+ 263 1.35869 1.00000 1.35869 1.00000
+ 264 1.37636 1.00000 1.37636 1.00000
+ 265 1.45325 1.00000 1.45325 1.00000
+ 266 1.51368 1.00000 1.51368 1.00000
+ 267 1.54365 1.00000 1.54365 1.00000
+ 268 1.58080 1.00000 1.58080 1.00000
+ 269 1.64958 1.00000 1.64958 1.00000
+ 270 1.65051 1.00000 1.65051 1.00000
+ 271 1.65925 1.00000 1.65925 1.00000
+ 272 1.71365 1.00000 1.71365 1.00000
+ 273 1.72381 1.00000 1.72381 1.00000
+ 274 1.87073 1.00000 1.87073 1.00000
+ 275 1.89652 1.00000 1.89652 1.00000
+ 276 1.93977 1.00000 1.93977 1.00000
+ 277 1.96239 1.00000 1.96239 1.00000
+ 278 1.98604 1.00000 1.98604 1.00000
+ 279 2.03546 1.00000 2.03546 1.00000
+ 280 2.11589 1.00000 2.11589 1.00000
+ 281 2.16300 1.00000 2.16300 1.00000
+ 282 2.18009 1.00000 2.18009 1.00000
+ 283 2.21812 1.00000 2.21812 1.00000
+ 284 2.23977 1.00000 2.23977 1.00000
+ 285 2.27986 1.00000 2.27986 1.00000
+ 286 2.30209 1.00000 2.30209 1.00000
+ 287 2.30645 1.00000 2.30645 1.00000
+ 288 2.31934 1.00000 2.31934 1.00000
+ 289 2.38139 1.00000 2.38139 1.00000
+ 290 2.47481 1.00000 2.47481 1.00000
+ 291 2.53232 1.00000 2.53232 1.00000
+ 292 2.59543 1.00000 2.59543 1.00000
+ 293 2.66397 1.00000 2.66397 1.00000
+ 294 2.66849 1.00000 2.66849 1.00000
+ 295 2.83051 1.00000 2.83051 1.00000
+ 296 2.88880 1.00000 2.88880 1.00000
+ 297 2.89565 1.00000 2.89565 1.00000
+ 298 2.90654 1.00000 2.90654 1.00000
+ 299 2.90689 1.00000 2.90689 1.00000
+ 300 2.96828 1.00000 2.96828 1.00000
+ 301 2.97048 1.00000 2.97048 1.00000
+ 302 3.02186 1.00000 3.02186 1.00000
+ 303 3.04850 1.00000 3.04850 1.00000
+ 304 3.17981 1.00000 3.17981 1.00000
+ 305 3.19780 1.00000 3.19780 1.00000
+ 306 3.22944 1.00000 3.22944 1.00000
+ 307 3.39532 1.00000 3.39532 1.00000
+ 308 3.40274 1.00000 3.40274 1.00000
+ 309 3.41687 1.00000 3.41687 1.00000
+ 310 3.43726 1.00000 3.43726 1.00000
+ 311 3.48018 1.00000 3.48018 1.00000
+ 312 3.48214 1.00000 3.48214 1.00000
+ 313 3.48251 1.00000 3.48251 1.00000
+ 314 3.49859 1.00000 3.49859 1.00000
+ 315 3.51760 1.00000 3.51760 1.00000
+ 316 3.54972 1.00000 3.54972 1.00000
+ 317 3.55284 1.00000 3.55284 1.00000
+ 318 3.56604 1.00000 3.56604 1.00000
+ 319 3.57975 1.00000 3.57975 1.00000
+ 320 3.60320 1.00000 3.60320 1.00000
+ 321 3.61280 1.00000 3.61280 1.00000
+ 322 3.62642 1.00000 3.62642 1.00000
+ 323 3.63551 1.00000 3.63551 1.00000
+ 324 3.66335 1.00000 3.66335 1.00000
+ 325 3.70093 1.00000 3.70093 1.00000
+ 326 3.72291 1.00000 3.72291 1.00000
+ 327 3.72354 1.00000 3.72354 1.00000
+ 328 3.75598 1.00000 3.75598 1.00000
+ 329 3.76280 1.00000 3.76280 1.00000
+ 330 3.76955 1.00000 3.76955 1.00000
+ 331 3.81685 1.00000 3.81685 1.00000
+ 332 3.82460 1.00000 3.82460 1.00000
+ 333 3.82529 1.00000 3.82529 1.00000
+ 334 3.84565 1.00000 3.84565 1.00000
+ 335 3.84644 1.00000 3.84644 1.00000
+ 336 3.86576 1.00000 3.86576 1.00000
+ 337 3.87839 1.00000 3.87839 1.00000
+ 338 3.88940 1.00000 3.88940 1.00000
+ 339 3.89545 1.00000 3.89545 1.00000
+ 340 3.90431 1.00000 3.90431 1.00000
+ 341 3.96009 1.00000 3.96009 1.00000
+ 342 3.96009 1.00000 3.96009 1.00000
+ 343 3.97474 1.00000 3.97474 1.00000
+ 344 3.97761 1.00000 3.97761 1.00000
+ 345 3.99617 1.00000 3.99617 1.00000
+ 346 4.01284 1.00000 4.01284 1.00000
+ 347 4.04220 1.00000 4.04220 1.00000
+ 348 4.08464 1.00000 4.08464 1.00000
+ 349 4.08619 1.00000 4.08619 1.00000
+ 350 4.09478 1.00000 4.09478 1.00000
+ 351 4.10132 1.00000 4.10132 1.00000
+ 352 4.15744 1.00000 4.15744 1.00000
+ 353 4.19338 1.00000 4.19338 1.00000
+ 354 4.19381 1.00000 4.19381 1.00000
+ 355 4.21835 1.00000 4.21835 1.00000
+ 356 4.26634 1.00000 4.26634 1.00000
+ 357 4.30011 1.00000 4.30011 1.00000
+ 358 4.35007 1.00000 4.35007 1.00000
+ 359 4.39318 1.00000 4.39318 1.00000
+ 360 4.46610 1.00000 4.46610 1.00000
+ 361 4.48487 1.00000 4.48487 1.00000
+ 362 4.56123 0.99999 4.56123 0.99999
+ 363 4.57995 0.99999 4.57995 0.99999
+ 364 4.61500 0.99998 4.61500 0.99998
+ 365 4.63082 0.99998 4.63082 0.99998
+ 366 4.64428 0.99998 4.64428 0.99998
+ 367 4.65672 0.99997 4.65672 0.99997
+ 368 4.66310 0.99997 4.66310 0.99997
+ 369 4.67339 0.99997 4.67339 0.99997
+ 370 4.67347 0.99997 4.67347 0.99997
+ 371 4.72630 0.99995 4.72630 0.99995
+ 372 4.94433 0.99951 4.94433 0.99951
+ 373 4.99592 0.99919 4.99592 0.99919
+ 374 5.00259 0.99913 5.00259 0.99913
+ 375 5.45043 0.92880 5.45043 0.92880
+ 376 5.45842 0.92333 5.45842 0.92333
+ 377 5.47835 0.90798 5.47835 0.90798
+ 378 5.50826 0.87975 5.50826 0.87975
+ 379 5.52356 0.86260 5.52356 0.86260
+ 380 9.63527 0.00000 9.63527 0.00000
+ 381 12.01021 0.00000 12.01021 0.00000
+ 382 12.05118 0.00000 12.05118 0.00000
+ 383 12.56353 0.00000 12.56353 0.00000
+ 384 12.60794 0.00000 12.60794 0.00000
+ 385 12.68516 0.00000 12.68516 0.00000
+ 386 12.70066 0.00000 12.70066 0.00000
+ 387 12.71768 0.00000 12.71768 0.00000
+ 388 12.76949 0.00000 12.76949 0.00000
+ 389 12.82979 0.00000 12.82979 0.00000
+ 390 12.86169 0.00000 12.86169 0.00000
+ 391 12.94907 0.00000 12.94907 0.00000
+ 392 13.01992 0.00000 13.01992 0.00000
+ 393 13.18515 0.00000 13.18515 0.00000
+ 394 13.26934 0.00000 13.26934 0.00000
+ 395 13.45607 0.00000 13.45607 0.00000
+ 396 13.54496 0.00000 13.54496 0.00000
+ 397 13.98228 0.00000 13.98228 0.00000
+ 398 13.99570 0.00000 13.99570 0.00000
+ 399 14.01055 0.00000 14.01055 0.00000
+ 400 14.09590 0.00000 14.09590 0.00000
+ 401 14.11691 0.00000 14.11691 0.00000
+ 402 14.12489 0.00000 14.12489 0.00000
+ 403 14.26756 0.00000 14.26756 0.00000
+ 404 14.66303 0.00000 14.66303 0.00000
+ 405 14.66789 0.00000 14.66789 0.00000
+ 406 14.66962 0.00000 14.66962 0.00000
+ 407 14.67573 0.00000 14.67573 0.00000
+ 408 14.70540 0.00000 14.70540 0.00000
+ 409 14.72845 0.00000 14.72845 0.00000
+ 410 14.88405 0.00000 14.88405 0.00000
+ 411 14.96456 0.00000 14.96456 0.00000
+ 412 14.96489 0.00000 14.96489 0.00000
+ 413 15.03621 0.00000 15.03621 0.00000
+ 414 15.06007 0.00000 15.06007 0.00000
+ 415 15.18316 0.00000 15.18316 0.00000
+ 416 15.23044 0.00000 15.23044 0.00000
+ 417 15.26283 0.00000 15.26283 0.00000
+ 418 15.31749 0.00000 15.31749 0.00000
+ 419 15.35716 0.00000 15.35716 0.00000
+ 420 15.36705 0.00000 15.36705 0.00000
+ 421 15.38590 0.00000 15.38590 0.00000
+ 422 15.39969 0.00000 15.39969 0.00000
+ 423 15.44035 0.00000 15.44035 0.00000
+ 424 15.44505 0.00000 15.44505 0.00000
+ 425 15.55393 0.00000 15.55393 0.00000
+ 426 15.57482 0.00000 15.57482 0.00000
+ 427 15.60687 0.00000 15.60687 0.00000
+ 428 15.62120 0.00000 15.62120 0.00000
+ 429 15.67945 0.00000 15.67945 0.00000
+ 430 15.86765 0.00000 15.86765 0.00000
+ 431 15.93801 0.00000 15.93801 0.00000
+ 432 15.95877 0.00000 15.95877 0.00000
+ 433 16.05514 0.00000 16.05514 0.00000
+ 434 16.11523 0.00000 16.11523 0.00000
+ 435 16.14020 0.00000 16.14020 0.00000
+ 436 16.29524 0.00000 16.29524 0.00000
+ 437 16.29547 0.00000 16.29547 0.00000
+ 438 16.29884 0.00000 16.29884 0.00000
+ 439 16.38438 0.00000 16.38438 0.00000
+ 440 16.43448 0.00000 16.43448 0.00000
+ 441 16.52237 0.00000 16.52237 0.00000
+ 442 16.54347 0.00000 16.54347 0.00000
+ 443 16.57391 0.00000 16.57391 0.00000
+ 444 16.59785 0.00000 16.59785 0.00000
+ 445 16.64476 0.00000 16.64476 0.00000
+ 446 16.64633 0.00000 16.64633 0.00000
+ 447 16.68072 0.00000 16.68072 0.00000
+ 448 16.70035 0.00000 16.70035 0.00000
+ 449 16.70116 0.00000 16.70116 0.00000
+ 450 16.83170 0.00000 16.83170 0.00000
+ 451 16.88191 0.00000 16.88191 0.00000
+ 452 16.89385 0.00000 16.89385 0.00000
+ 453 16.93245 0.00000 16.93245 0.00000
+ 454 17.00037 0.00000 17.00037 0.00000
+ 455 17.06785 0.00000 17.06785 0.00000
+ 456 17.13265 0.00000 17.13265 0.00000
+ 457 17.30317 0.00000 17.30317 0.00000
+ 458 17.42561 0.00000 17.42561 0.00000
+ 459 17.47849 0.00000 17.47849 0.00000
+
+Fermi level: 5.70727
+
+Gap: 4.112 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.40222 -1.25925 0.31096
+ 1 Mg -1.15236 -0.19478 0.63616
+ 2 Mg -0.77789 1.05978 0.34052
+ 3 Mg -0.07673 -0.01297 0.04236
+ 4 Mg 0.11346 -0.15417 0.01964
+ 5 Mg -0.10737 -0.16144 0.00710
+ 6 Mg 1.15764 -0.18829 0.64026
+ 7 Mg 0.00099 0.00017 -0.00054
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.33949 0.27744 0.09246
+ 10 Mg -0.10050 0.12630 0.10765
+ 11 Mg 0.12015 0.10533 0.06549
+ 12 Mg 0.03813 0.00645 -0.02105
+ 13 Mg 0.00000 -0.00000 0.00000
+ 14 Mg 0.17388 -0.33328 0.21292
+ 15 Mg 0.02104 -0.10476 -0.14948
+ 16 Mg 0.16352 -0.19242 -0.37015
+ 17 Mg -0.00089 -0.38412 1.27983
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg 0.00089 0.38412 -1.27983
+ 20 Mg 0.39624 0.88113 0.98754
+ 21 Mg 0.10774 0.12653 0.07839
+ 22 Mg 0.00138 0.17358 -0.08304
+ 23 Mg -0.03255 0.07952 0.14979
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.03255 -0.07952 -0.14979
+ 26 Mg -0.00138 -0.17358 0.08304
+ 27 Mg -0.10774 -0.12653 -0.07839
+ 28 Mg -0.39624 -0.88113 -0.98754
+ 29 Mg -0.00099 -0.00017 0.00054
+ 30 Mg -1.15764 0.18829 -0.64026
+ 31 Mg -0.16352 0.19242 0.37015
+ 32 Mg -0.02104 0.10476 0.14948
+ 33 Mg -0.17388 0.33328 -0.21292
+ 34 Mg -0.03813 -0.00645 0.02105
+ 35 Mg -0.12015 -0.10533 -0.06549
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.10050 -0.12630 -0.10765
+ 38 Mg -0.33949 -0.27744 -0.09246
+ 39 Mg 1.15236 0.19478 -0.63616
+ 40 Mg 0.00000 0.00000 -0.00000
+ 41 Mg 0.10737 0.16144 -0.00710
+ 42 Mg -0.11346 0.15417 -0.01964
+ 43 Mg 0.07673 0.01297 -0.04236
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.77789 -1.05978 -0.34052
+ 46 Mg 0.40222 1.25925 -0.31096
+ 47 O 0.00656 0.13330 -0.19921
+ 48 O -0.00628 -0.01102 -0.23480
+ 49 O -0.02655 -0.17283 -0.22627
+ 50 O 0.00669 0.04212 -0.00743
+ 51 O 0.00628 0.01102 0.23480
+ 52 O -0.19848 0.04151 0.12566
+ 53 O -0.00656 -0.13330 0.19921
+ 54 O -0.23935 -0.30375 0.32863
+ 55 O -0.19278 -0.10764 0.09033
+ 56 O -0.00669 -0.04212 0.00743
+ 57 O -0.02521 -0.07985 -0.00798
+ 58 O 0.02655 0.17283 0.22627
+ 59 O -0.17229 0.20208 0.13996
+ 60 O -0.02625 0.07115 0.03638
+ 61 O 0.23329 0.07086 0.44428
+ 62 O -0.65388 0.56997 1.36345
+ 63 O -0.46882 0.18405 0.06231
+ 64 O 0.20204 -0.09804 0.08405
+ 65 O 0.65710 -1.23418 0.81239
+ 66 O -1.31147 -0.90217 -0.27848
+ 67 O 0.01452 -0.03402 0.01589
+ 68 O -0.06906 -0.22500 0.11990
+ 69 O -0.15081 -0.25670 0.03840
+ 70 O 0.13027 0.19036 0.16901
+ 71 O 0.01416 0.47358 0.17066
+ 72 O -0.19086 0.18106 0.02359
+ 73 O 0.18850 0.04182 0.13421
+ 74 O 1.31147 0.90217 0.27848
+ 75 O -0.65710 1.23418 -0.81239
+ 76 O 0.46882 -0.18405 -0.06231
+ 77 O 0.65388 -0.56997 -1.36345
+ 78 O -0.23329 -0.07086 -0.44428
+ 79 O 0.02018 -0.03758 -0.00740
+ 80 O 0.19086 -0.18106 -0.02359
+ 81 O -0.01416 -0.47358 -0.17066
+ 82 O 0.15081 0.25670 -0.03840
+ 83 O 0.06906 0.22500 -0.11990
+ 84 O -0.01452 0.03402 -0.01589
+ 85 O 0.19278 0.10764 -0.09033
+ 86 O 0.23935 0.30375 -0.32863
+ 87 O -0.18850 -0.04182 -0.13421
+ 88 O 0.19848 -0.04151 -0.12566
+ 89 O 0.02625 -0.07115 -0.03638
+ 90 O 0.17229 -0.20208 -0.13996
+ 91 O -0.02018 0.03758 0.00740
+ 92 O 0.02521 0.07985 0.00798
+ 93 O -0.20204 0.09804 -0.08405
+ 94 O -0.13027 -0.19036 -0.16901
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.286229 0.126717 7.802512 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.584752 -2.173384 7.098242 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.147693 5.224583 7.802934 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.425483 2.893950 7.089759 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857718 0.142504 7.798350 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.713727 0.576521 6.380340 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.584828 -2.173291 7.098300 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000014 -1.736479 5.671315 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.004850 5.213406 7.799390 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.569726 5.645367 6.381776 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713910 2.895640 7.090089 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855552 3.328347 5.671022 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.426871 0.574066 6.383280 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856397 1.011451 4.960272 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.709857 1.444319 3.539289 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136567 -1.741968 5.689606 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000013 -0.862753 2.817378 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.573951 5.656151 6.394346 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.001539 6.079491 4.963528 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568270 6.514283 3.543391 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280018 3.329391 5.673463 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855632 4.195360 2.833522 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992657 1.010467 4.963594 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.422847 1.445260 3.543457 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.850436 1.868600 2.112638 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136566 -0.868243 2.835669 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.551752 -0.431430 1.408684 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.134244 6.080432 4.967696 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.567989 6.513300 3.546712 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.002484 6.950685 2.123704 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279939 4.196404 2.835962 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.710477 4.629111 1.416895 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.994112 1.879383 2.125208 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.419537 2.311345 0.707594 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.721332 -0.431338 1.408743 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.138114 6.948230 2.126645 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.566669 7.382247 0.708635 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.849869 4.630801 1.417226 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.572079 2.300168 0.704051 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.710616 7.398033 0.704473 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280577 -0.142803 4.605104 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280394 7.669300 3.895680 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424007 4.917560 4.604718 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136676 2.605323 3.898928 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856007 -0.144549 4.611304 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.845938 0.290006 3.191914 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856190 7.667553 3.901880 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.845354 8.099239 2.485899 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.277729 8.536160 1.064663 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712289 4.919428 4.608056 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992317 5.353009 3.190005 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000379 2.607190 3.902267 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.702409 3.041729 2.483203 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136205 3.473978 1.063893 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.715526 0.290426 3.196466 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.865438 0.731676 1.791766 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.842076 1.160283 0.355348 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.715080 8.102177 2.482405 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.846710 8.520067 1.074979 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.693458 6.354209 8.148549 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856304 5.353664 3.190346 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.713180 5.785056 1.774001 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.990522 6.218723 0.355006 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570151 3.041561 2.483618 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000202 3.479727 1.065811 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.565563 1.304947 8.152864 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.283176 0.724131 1.774206 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.730929 1.170542 0.358436 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.271096 -0.995316 7.432006 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.417689 6.364468 8.151637 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.289824 6.793075 6.715218 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.708861 7.234325 5.310519 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424675 5.787733 1.772183 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.858823 6.219804 0.354121 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424184 4.045023 7.441174 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.566136 1.306028 8.151978 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.137567 1.739695 6.732983 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568083 2.171087 5.316638 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.853343 -1.011410 7.442321 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.420967 -0.574488 6.021086 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.858790 6.800620 6.732779 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.421551 7.234744 5.315070 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711818 4.050772 7.443092 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.278022 4.483022 6.023781 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000288 1.737018 6.734802 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567930 2.171742 5.316979 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.709307 -0.577426 6.024580 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.854236 4.483190 6.023366 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 15:54:27 -478.338630 -2.67 -0.0000
+iter: 2 15:54:35 -478.334546 -3.76 -2.93 -0.0000
+iter: 3 15:54:43 -478.315609c -3.53 -2.95 -0.0000
+iter: 4 15:54:50 -478.314853c -4.29 -3.36 -0.0000
+iter: 5 15:54:57 -478.314116c -4.48 -3.48 +0.0000
+iter: 6 15:55:04 -478.314647c -4.56 -3.75 +0.0000
+iter: 7 15:55:12 -478.313941c -5.70 -3.74 +0.0000
+iter: 8 15:55:19 -478.313885c -6.58 -3.87 +0.0000
+iter: 9 15:55:26 -478.313520c -5.36 -3.90 +0.0000
+iter: 10 15:55:33 -478.313509c -6.22 -4.41c +0.0000
+iter: 11 15:55:40 -478.313542c -6.32 -4.41c +0.0000
+iter: 12 15:55:48 -478.313517c -7.19 -4.47c +0.0000
+iter: 13 15:55:55 -478.313501c -6.99 -4.73c +0.0000
+iter: 14 15:56:03 -478.313502c -7.95c -5.01c +0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +233.966912
+Potential: -37.343562
+External: +0.000000
+XC: -667.445293
+Entropy (-ST): -0.328074
+Local: -7.327522
+SIC: +0.000000
+--------------------------
+Free energy: -478.477539
+Extrapolated: -478.313502
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.67064 1.00000 -67.67064 1.00000
+ 1 -67.66993 1.00000 -67.66993 1.00000
+ 2 -67.66654 1.00000 -67.66654 1.00000
+ 3 -67.66597 1.00000 -67.66597 1.00000
+ 4 -67.63646 1.00000 -67.63646 1.00000
+ 5 -67.62740 1.00000 -67.62740 1.00000
+ 6 -67.62738 1.00000 -67.62738 1.00000
+ 7 -67.61882 1.00000 -67.61882 1.00000
+ 8 -67.61854 1.00000 -67.61854 1.00000
+ 9 -67.61728 1.00000 -67.61728 1.00000
+ 10 -67.61711 1.00000 -67.61711 1.00000
+ 11 -67.61401 1.00000 -67.61401 1.00000
+ 12 -67.61395 1.00000 -67.61395 1.00000
+ 13 -67.61310 1.00000 -67.61310 1.00000
+ 14 -67.61309 1.00000 -67.61309 1.00000
+ 15 -67.61200 1.00000 -67.61200 1.00000
+ 16 -67.61194 1.00000 -67.61194 1.00000
+ 17 -67.61100 1.00000 -67.61100 1.00000
+ 18 -67.61094 1.00000 -67.61094 1.00000
+ 19 -67.60826 1.00000 -67.60826 1.00000
+ 20 -67.60821 1.00000 -67.60821 1.00000
+ 21 -67.60797 1.00000 -67.60797 1.00000
+ 22 -67.60793 1.00000 -67.60793 1.00000
+ 23 -67.58245 1.00000 -67.58245 1.00000
+ 24 -67.58226 1.00000 -67.58226 1.00000
+ 25 -67.56578 1.00000 -67.56578 1.00000
+ 26 -67.56048 1.00000 -67.56048 1.00000
+ 27 -67.56039 1.00000 -67.56039 1.00000
+ 28 -67.56003 1.00000 -67.56003 1.00000
+ 29 -67.42943 1.00000 -67.42943 1.00000
+ 30 -67.42939 1.00000 -67.42939 1.00000
+ 31 -67.42938 1.00000 -67.42938 1.00000
+ 32 -67.42937 1.00000 -67.42937 1.00000
+ 33 -67.41526 1.00000 -67.41526 1.00000
+ 34 -67.41526 1.00000 -67.41526 1.00000
+ 35 -67.23854 1.00000 -67.23854 1.00000
+ 36 -67.23849 1.00000 -67.23849 1.00000
+ 37 -67.23072 1.00000 -67.23072 1.00000
+ 38 -67.23048 1.00000 -67.23048 1.00000
+ 39 -67.22940 1.00000 -67.22940 1.00000
+ 40 -67.22900 1.00000 -67.22900 1.00000
+ 41 -67.22596 1.00000 -67.22596 1.00000
+ 42 -67.22529 1.00000 -67.22529 1.00000
+ 43 -67.22497 1.00000 -67.22497 1.00000
+ 44 -67.22406 1.00000 -67.22406 1.00000
+ 45 -67.22352 1.00000 -67.22352 1.00000
+ 46 -67.22301 1.00000 -67.22301 1.00000
+ 47 -34.47366 1.00000 -34.47366 1.00000
+ 48 -34.46914 1.00000 -34.46914 1.00000
+ 49 -34.46102 1.00000 -34.46102 1.00000
+ 50 -34.45713 1.00000 -34.45713 1.00000
+ 51 -34.45540 1.00000 -34.45540 1.00000
+ 52 -34.45307 1.00000 -34.45307 1.00000
+ 53 -34.45213 1.00000 -34.45213 1.00000
+ 54 -34.45014 1.00000 -34.45014 1.00000
+ 55 -34.44830 1.00000 -34.44830 1.00000
+ 56 -34.44714 1.00000 -34.44714 1.00000
+ 57 -34.44093 1.00000 -34.44093 1.00000
+ 58 -34.43540 1.00000 -34.43540 1.00000
+ 59 -34.43029 1.00000 -34.43029 1.00000
+ 60 -34.42500 1.00000 -34.42500 1.00000
+ 61 -34.42014 1.00000 -34.42014 1.00000
+ 62 -34.41964 1.00000 -34.41964 1.00000
+ 63 -34.41764 1.00000 -34.41764 1.00000
+ 64 -34.41638 1.00000 -34.41638 1.00000
+ 65 -34.41352 1.00000 -34.41352 1.00000
+ 66 -34.41235 1.00000 -34.41235 1.00000
+ 67 -34.41229 1.00000 -34.41229 1.00000
+ 68 -34.41146 1.00000 -34.41146 1.00000
+ 69 -34.40851 1.00000 -34.40851 1.00000
+ 70 -34.40819 1.00000 -34.40819 1.00000
+ 71 -34.40753 1.00000 -34.40753 1.00000
+ 72 -34.40679 1.00000 -34.40679 1.00000
+ 73 -34.40529 1.00000 -34.40529 1.00000
+ 74 -34.40365 1.00000 -34.40365 1.00000
+ 75 -34.40308 1.00000 -34.40308 1.00000
+ 76 -34.40255 1.00000 -34.40255 1.00000
+ 77 -34.39893 1.00000 -34.39893 1.00000
+ 78 -34.39890 1.00000 -34.39890 1.00000
+ 79 -34.39871 1.00000 -34.39871 1.00000
+ 80 -34.39678 1.00000 -34.39678 1.00000
+ 81 -34.39595 1.00000 -34.39595 1.00000
+ 82 -34.39425 1.00000 -34.39425 1.00000
+ 83 -34.39406 1.00000 -34.39406 1.00000
+ 84 -34.39276 1.00000 -34.39276 1.00000
+ 85 -34.39247 1.00000 -34.39247 1.00000
+ 86 -34.39067 1.00000 -34.39067 1.00000
+ 87 -34.38941 1.00000 -34.38941 1.00000
+ 88 -34.38888 1.00000 -34.38888 1.00000
+ 89 -34.38806 1.00000 -34.38806 1.00000
+ 90 -34.38788 1.00000 -34.38788 1.00000
+ 91 -34.38740 1.00000 -34.38740 1.00000
+ 92 -34.38713 1.00000 -34.38713 1.00000
+ 93 -34.38585 1.00000 -34.38585 1.00000
+ 94 -34.38468 1.00000 -34.38468 1.00000
+ 95 -34.38465 1.00000 -34.38465 1.00000
+ 96 -34.38432 1.00000 -34.38432 1.00000
+ 97 -34.38329 1.00000 -34.38329 1.00000
+ 98 -34.38286 1.00000 -34.38286 1.00000
+ 99 -34.38200 1.00000 -34.38200 1.00000
+ 100 -34.38157 1.00000 -34.38157 1.00000
+ 101 -34.38108 1.00000 -34.38108 1.00000
+ 102 -34.37996 1.00000 -34.37996 1.00000
+ 103 -34.37900 1.00000 -34.37900 1.00000
+ 104 -34.37827 1.00000 -34.37827 1.00000
+ 105 -34.37798 1.00000 -34.37798 1.00000
+ 106 -34.37777 1.00000 -34.37777 1.00000
+ 107 -34.37700 1.00000 -34.37700 1.00000
+ 108 -34.37570 1.00000 -34.37570 1.00000
+ 109 -34.37459 1.00000 -34.37459 1.00000
+ 110 -34.37397 1.00000 -34.37397 1.00000
+ 111 -34.37347 1.00000 -34.37347 1.00000
+ 112 -34.36646 1.00000 -34.36646 1.00000
+ 113 -34.36563 1.00000 -34.36563 1.00000
+ 114 -34.36533 1.00000 -34.36533 1.00000
+ 115 -34.36529 1.00000 -34.36529 1.00000
+ 116 -34.36184 1.00000 -34.36184 1.00000
+ 117 -34.36090 1.00000 -34.36090 1.00000
+ 118 -34.35441 1.00000 -34.35441 1.00000
+ 119 -34.35349 1.00000 -34.35349 1.00000
+ 120 -34.34775 1.00000 -34.34775 1.00000
+ 121 -34.34652 1.00000 -34.34652 1.00000
+ 122 -34.34545 1.00000 -34.34545 1.00000
+ 123 -34.34009 1.00000 -34.34009 1.00000
+ 124 -34.33986 1.00000 -34.33986 1.00000
+ 125 -34.33891 1.00000 -34.33891 1.00000
+ 126 -34.33805 1.00000 -34.33805 1.00000
+ 127 -34.33616 1.00000 -34.33616 1.00000
+ 128 -34.33300 1.00000 -34.33300 1.00000
+ 129 -34.32808 1.00000 -34.32808 1.00000
+ 130 -34.32775 1.00000 -34.32775 1.00000
+ 131 -34.32750 1.00000 -34.32750 1.00000
+ 132 -34.32538 1.00000 -34.32538 1.00000
+ 133 -34.32522 1.00000 -34.32522 1.00000
+ 134 -34.21264 1.00000 -34.21264 1.00000
+ 135 -34.21240 1.00000 -34.21240 1.00000
+ 136 -34.21238 1.00000 -34.21238 1.00000
+ 137 -34.21227 1.00000 -34.21227 1.00000
+ 138 -34.21102 1.00000 -34.21102 1.00000
+ 139 -34.21076 1.00000 -34.21076 1.00000
+ 140 -34.21071 1.00000 -34.21071 1.00000
+ 141 -34.21025 1.00000 -34.21025 1.00000
+ 142 -34.19914 1.00000 -34.19914 1.00000
+ 143 -34.19752 1.00000 -34.19752 1.00000
+ 144 -34.19742 1.00000 -34.19742 1.00000
+ 145 -34.19591 1.00000 -34.19591 1.00000
+ 146 -34.19310 1.00000 -34.19310 1.00000
+ 147 -34.19258 1.00000 -34.19258 1.00000
+ 148 -34.19208 1.00000 -34.19208 1.00000
+ 149 -34.19172 1.00000 -34.19172 1.00000
+ 150 -34.17831 1.00000 -34.17831 1.00000
+ 151 -34.17818 1.00000 -34.17818 1.00000
+ 152 -34.04748 1.00000 -34.04748 1.00000
+ 153 -34.04013 1.00000 -34.04013 1.00000
+ 154 -34.03419 1.00000 -34.03419 1.00000
+ 155 -34.03316 1.00000 -34.03316 1.00000
+ 156 -34.02868 1.00000 -34.02868 1.00000
+ 157 -34.02715 1.00000 -34.02715 1.00000
+ 158 -34.02442 1.00000 -34.02442 1.00000
+ 159 -34.01934 1.00000 -34.01934 1.00000
+ 160 -34.01544 1.00000 -34.01544 1.00000
+ 161 -34.01376 1.00000 -34.01376 1.00000
+ 162 -34.01230 1.00000 -34.01230 1.00000
+ 163 -34.01177 1.00000 -34.01177 1.00000
+ 164 -34.01148 1.00000 -34.01148 1.00000
+ 165 -34.01137 1.00000 -34.01137 1.00000
+ 166 -34.00934 1.00000 -34.00934 1.00000
+ 167 -34.00540 1.00000 -34.00540 1.00000
+ 168 -34.00535 1.00000 -34.00535 1.00000
+ 169 -34.00351 1.00000 -34.00351 1.00000
+ 170 -34.00011 1.00000 -34.00011 1.00000
+ 171 -33.99554 1.00000 -33.99554 1.00000
+ 172 -33.99483 1.00000 -33.99483 1.00000
+ 173 -33.99481 1.00000 -33.99481 1.00000
+ 174 -33.99406 1.00000 -33.99406 1.00000
+ 175 -33.99224 1.00000 -33.99224 1.00000
+ 176 -33.99066 1.00000 -33.99066 1.00000
+ 177 -33.98939 1.00000 -33.98939 1.00000
+ 178 -33.98719 1.00000 -33.98719 1.00000
+ 179 -33.98690 1.00000 -33.98690 1.00000
+ 180 -33.98659 1.00000 -33.98659 1.00000
+ 181 -33.98406 1.00000 -33.98406 1.00000
+ 182 -33.98382 1.00000 -33.98382 1.00000
+ 183 -33.97890 1.00000 -33.97890 1.00000
+ 184 -33.97761 1.00000 -33.97761 1.00000
+ 185 -33.97614 1.00000 -33.97614 1.00000
+ 186 -33.97492 1.00000 -33.97492 1.00000
+ 187 -33.97489 1.00000 -33.97489 1.00000
+ 188 -12.73688 1.00000 -12.73688 1.00000
+ 189 -12.15384 1.00000 -12.15384 1.00000
+ 190 -12.14360 1.00000 -12.14360 1.00000
+ 191 -12.10250 1.00000 -12.10250 1.00000
+ 192 -12.08128 1.00000 -12.08128 1.00000
+ 193 -12.05635 1.00000 -12.05635 1.00000
+ 194 -12.01887 1.00000 -12.01887 1.00000
+ 195 -11.96735 1.00000 -11.96735 1.00000
+ 196 -11.94477 1.00000 -11.94477 1.00000
+ 197 -11.89484 1.00000 -11.89484 1.00000
+ 198 -11.87991 1.00000 -11.87991 1.00000
+ 199 -11.77460 1.00000 -11.77460 1.00000
+ 200 -11.74731 1.00000 -11.74731 1.00000
+ 201 -11.66412 1.00000 -11.66412 1.00000
+ 202 -11.65387 1.00000 -11.65387 1.00000
+ 203 -11.64187 1.00000 -11.64187 1.00000
+ 204 -11.53928 1.00000 -11.53928 1.00000
+ 205 -11.49923 1.00000 -11.49923 1.00000
+ 206 -11.49347 1.00000 -11.49347 1.00000
+ 207 -11.49309 1.00000 -11.49309 1.00000
+ 208 -11.47575 1.00000 -11.47575 1.00000
+ 209 -11.46582 1.00000 -11.46582 1.00000
+ 210 -11.46476 1.00000 -11.46476 1.00000
+ 211 -11.41228 1.00000 -11.41228 1.00000
+ 212 -11.39584 1.00000 -11.39584 1.00000
+ 213 -11.38849 1.00000 -11.38849 1.00000
+ 214 -11.37773 1.00000 -11.37773 1.00000
+ 215 -11.34259 1.00000 -11.34259 1.00000
+ 216 -11.34123 1.00000 -11.34123 1.00000
+ 217 -11.31959 1.00000 -11.31959 1.00000
+ 218 -11.30633 1.00000 -11.30633 1.00000
+ 219 -11.30289 1.00000 -11.30289 1.00000
+ 220 -11.30228 1.00000 -11.30228 1.00000
+ 221 -11.30045 1.00000 -11.30045 1.00000
+ 222 -11.29481 1.00000 -11.29481 1.00000
+ 223 -11.28299 1.00000 -11.28299 1.00000
+ 224 -11.28098 1.00000 -11.28098 1.00000
+ 225 -11.26778 1.00000 -11.26778 1.00000
+ 226 -11.26210 1.00000 -11.26210 1.00000
+ 227 -11.25121 1.00000 -11.25121 1.00000
+ 228 -11.23104 1.00000 -11.23104 1.00000
+ 229 -11.21656 1.00000 -11.21656 1.00000
+ 230 -10.66816 1.00000 -10.66816 1.00000
+ 231 -10.45744 1.00000 -10.45744 1.00000
+ 232 -10.44832 1.00000 -10.44832 1.00000
+ 233 -10.43454 1.00000 -10.43454 1.00000
+ 234 -10.34851 1.00000 -10.34851 1.00000
+ 235 -10.34115 1.00000 -10.34115 1.00000
+ 236 0.14417 1.00000 0.14417 1.00000
+ 237 0.14433 1.00000 0.14433 1.00000
+ 238 0.14582 1.00000 0.14582 1.00000
+ 239 0.18910 1.00000 0.18910 1.00000
+ 240 0.66219 1.00000 0.66219 1.00000
+ 241 0.66482 1.00000 0.66482 1.00000
+ 242 0.66492 1.00000 0.66492 1.00000
+ 243 0.98756 1.00000 0.98756 1.00000
+ 244 0.98910 1.00000 0.98910 1.00000
+ 245 0.99125 1.00000 0.99125 1.00000
+ 246 0.99505 1.00000 0.99505 1.00000
+ 247 0.99559 1.00000 0.99559 1.00000
+ 248 1.03901 1.00000 1.03901 1.00000
+ 249 1.10957 1.00000 1.10957 1.00000
+ 250 1.13810 1.00000 1.13810 1.00000
+ 251 1.15473 1.00000 1.15473 1.00000
+ 252 1.18274 1.00000 1.18274 1.00000
+ 253 1.20981 1.00000 1.20981 1.00000
+ 254 1.21382 1.00000 1.21382 1.00000
+ 255 1.21446 1.00000 1.21446 1.00000
+ 256 1.27006 1.00000 1.27006 1.00000
+ 257 1.30179 1.00000 1.30179 1.00000
+ 258 1.30234 1.00000 1.30234 1.00000
+ 259 1.32308 1.00000 1.32308 1.00000
+ 260 1.33212 1.00000 1.33212 1.00000
+ 261 1.34777 1.00000 1.34777 1.00000
+ 262 1.35741 1.00000 1.35741 1.00000
+ 263 1.37270 1.00000 1.37270 1.00000
+ 264 1.39932 1.00000 1.39932 1.00000
+ 265 1.48378 1.00000 1.48378 1.00000
+ 266 1.51869 1.00000 1.51869 1.00000
+ 267 1.55858 1.00000 1.55858 1.00000
+ 268 1.56881 1.00000 1.56881 1.00000
+ 269 1.64691 1.00000 1.64691 1.00000
+ 270 1.66980 1.00000 1.66980 1.00000
+ 271 1.68805 1.00000 1.68805 1.00000
+ 272 1.74019 1.00000 1.74019 1.00000
+ 273 1.74519 1.00000 1.74519 1.00000
+ 274 1.87226 1.00000 1.87226 1.00000
+ 275 1.91304 1.00000 1.91304 1.00000
+ 276 1.94918 1.00000 1.94918 1.00000
+ 277 1.99414 1.00000 1.99414 1.00000
+ 278 2.01025 1.00000 2.01025 1.00000
+ 279 2.05946 1.00000 2.05946 1.00000
+ 280 2.13064 1.00000 2.13064 1.00000
+ 281 2.16263 1.00000 2.16263 1.00000
+ 282 2.19334 1.00000 2.19334 1.00000
+ 283 2.21758 1.00000 2.21758 1.00000
+ 284 2.22703 1.00000 2.22703 1.00000
+ 285 2.25005 1.00000 2.25005 1.00000
+ 286 2.30498 1.00000 2.30498 1.00000
+ 287 2.31745 1.00000 2.31745 1.00000
+ 288 2.33488 1.00000 2.33488 1.00000
+ 289 2.34546 1.00000 2.34546 1.00000
+ 290 2.47237 1.00000 2.47237 1.00000
+ 291 2.52570 1.00000 2.52570 1.00000
+ 292 2.61550 1.00000 2.61550 1.00000
+ 293 2.64273 1.00000 2.64273 1.00000
+ 294 2.65767 1.00000 2.65767 1.00000
+ 295 2.81794 1.00000 2.81794 1.00000
+ 296 2.85159 1.00000 2.85159 1.00000
+ 297 2.90780 1.00000 2.90780 1.00000
+ 298 2.93842 1.00000 2.93842 1.00000
+ 299 2.95109 1.00000 2.95109 1.00000
+ 300 2.98122 1.00000 2.98122 1.00000
+ 301 2.98726 1.00000 2.98726 1.00000
+ 302 3.02365 1.00000 3.02365 1.00000
+ 303 3.02834 1.00000 3.02834 1.00000
+ 304 3.12294 1.00000 3.12294 1.00000
+ 305 3.18448 1.00000 3.18448 1.00000
+ 306 3.21118 1.00000 3.21118 1.00000
+ 307 3.44138 1.00000 3.44138 1.00000
+ 308 3.44769 1.00000 3.44769 1.00000
+ 309 3.47055 1.00000 3.47055 1.00000
+ 310 3.48065 1.00000 3.48065 1.00000
+ 311 3.51155 1.00000 3.51155 1.00000
+ 312 3.52302 1.00000 3.52302 1.00000
+ 313 3.52611 1.00000 3.52611 1.00000
+ 314 3.53542 1.00000 3.53542 1.00000
+ 315 3.54657 1.00000 3.54657 1.00000
+ 316 3.58292 1.00000 3.58292 1.00000
+ 317 3.59036 1.00000 3.59036 1.00000
+ 318 3.60363 1.00000 3.60363 1.00000
+ 319 3.63124 1.00000 3.63124 1.00000
+ 320 3.64987 1.00000 3.64987 1.00000
+ 321 3.65365 1.00000 3.65365 1.00000
+ 322 3.66307 1.00000 3.66307 1.00000
+ 323 3.67410 1.00000 3.67410 1.00000
+ 324 3.70464 1.00000 3.70464 1.00000
+ 325 3.72794 1.00000 3.72794 1.00000
+ 326 3.75794 1.00000 3.75794 1.00000
+ 327 3.77256 1.00000 3.77256 1.00000
+ 328 3.77879 1.00000 3.77879 1.00000
+ 329 3.78737 1.00000 3.78737 1.00000
+ 330 3.80180 1.00000 3.80180 1.00000
+ 331 3.84780 1.00000 3.84780 1.00000
+ 332 3.85244 1.00000 3.85244 1.00000
+ 333 3.85957 1.00000 3.85957 1.00000
+ 334 3.86699 1.00000 3.86699 1.00000
+ 335 3.87307 1.00000 3.87307 1.00000
+ 336 3.91546 1.00000 3.91546 1.00000
+ 337 3.91669 1.00000 3.91669 1.00000
+ 338 3.92255 1.00000 3.92255 1.00000
+ 339 3.92862 1.00000 3.92862 1.00000
+ 340 3.93645 1.00000 3.93645 1.00000
+ 341 3.95862 1.00000 3.95862 1.00000
+ 342 3.96453 1.00000 3.96453 1.00000
+ 343 3.98841 1.00000 3.98841 1.00000
+ 344 4.00850 1.00000 4.00850 1.00000
+ 345 4.03704 1.00000 4.03704 1.00000
+ 346 4.06555 1.00000 4.06555 1.00000
+ 347 4.07287 1.00000 4.07287 1.00000
+ 348 4.08885 1.00000 4.08885 1.00000
+ 349 4.09163 1.00000 4.09163 1.00000
+ 350 4.09782 1.00000 4.09782 1.00000
+ 351 4.10802 1.00000 4.10802 1.00000
+ 352 4.12377 1.00000 4.12377 1.00000
+ 353 4.19250 1.00000 4.19250 1.00000
+ 354 4.22047 1.00000 4.22047 1.00000
+ 355 4.23487 1.00000 4.23487 1.00000
+ 356 4.28338 0.99999 4.28338 0.99999
+ 357 4.29575 0.99999 4.29575 0.99999
+ 358 4.34540 0.99999 4.34540 0.99999
+ 359 4.36054 0.99999 4.36054 0.99999
+ 360 4.39515 0.99998 4.39515 0.99998
+ 361 4.41899 0.99998 4.41899 0.99998
+ 362 4.45216 0.99997 4.45216 0.99997
+ 363 4.46355 0.99997 4.46355 0.99997
+ 364 4.48222 0.99996 4.48222 0.99996
+ 365 4.50727 0.99995 4.50727 0.99995
+ 366 4.52024 0.99994 4.52024 0.99994
+ 367 4.52080 0.99994 4.52080 0.99994
+ 368 4.61127 0.99985 4.61127 0.99985
+ 369 4.62742 0.99983 4.62742 0.99983
+ 370 4.64317 0.99980 4.64317 0.99980
+ 371 4.65342 0.99978 4.65342 0.99978
+ 372 4.71346 0.99959 4.71346 0.99959
+ 373 4.79209 0.99911 4.79209 0.99911
+ 374 4.80712 0.99896 4.80712 0.99896
+ 375 5.24865 0.92096 5.24865 0.92096
+ 376 5.25754 0.91424 5.25754 0.91424
+ 377 5.27420 0.90024 5.27420 0.90024
+ 378 5.28019 0.89473 5.28019 0.89473
+ 379 5.30116 0.87328 5.30116 0.87328
+ 380 9.65903 0.00000 9.65903 0.00000
+ 381 12.04868 0.00000 12.04868 0.00000
+ 382 12.07771 0.00000 12.07771 0.00000
+ 383 12.62067 0.00000 12.62067 0.00000
+ 384 12.64997 0.00000 12.64997 0.00000
+ 385 12.73154 0.00000 12.73154 0.00000
+ 386 12.75541 0.00000 12.75541 0.00000
+ 387 12.75543 0.00000 12.75543 0.00000
+ 388 12.80014 0.00000 12.80014 0.00000
+ 389 12.87720 0.00000 12.87720 0.00000
+ 390 12.88403 0.00000 12.88403 0.00000
+ 391 12.96651 0.00000 12.96651 0.00000
+ 392 13.02484 0.00000 13.02484 0.00000
+ 393 13.22320 0.00000 13.22320 0.00000
+ 394 13.29996 0.00000 13.29996 0.00000
+ 395 13.42877 0.00000 13.42877 0.00000
+ 396 13.53152 0.00000 13.53152 0.00000
+ 397 14.03105 0.00000 14.03105 0.00000
+ 398 14.04867 0.00000 14.04867 0.00000
+ 399 14.06227 0.00000 14.06227 0.00000
+ 400 14.12670 0.00000 14.12670 0.00000
+ 401 14.12972 0.00000 14.12972 0.00000
+ 402 14.13722 0.00000 14.13722 0.00000
+ 403 14.24829 0.00000 14.24829 0.00000
+ 404 14.69211 0.00000 14.69211 0.00000
+ 405 14.69505 0.00000 14.69505 0.00000
+ 406 14.69578 0.00000 14.69578 0.00000
+ 407 14.70071 0.00000 14.70071 0.00000
+ 408 14.72761 0.00000 14.72761 0.00000
+ 409 14.75145 0.00000 14.75145 0.00000
+ 410 14.94576 0.00000 14.94576 0.00000
+ 411 14.97917 0.00000 14.97917 0.00000
+ 412 15.00835 0.00000 15.00835 0.00000
+ 413 15.05030 0.00000 15.05030 0.00000
+ 414 15.06112 0.00000 15.06112 0.00000
+ 415 15.17291 0.00000 15.17291 0.00000
+ 416 15.28380 0.00000 15.28380 0.00000
+ 417 15.29732 0.00000 15.29732 0.00000
+ 418 15.33216 0.00000 15.33216 0.00000
+ 419 15.39275 0.00000 15.39275 0.00000
+ 420 15.42084 0.00000 15.42084 0.00000
+ 421 15.43941 0.00000 15.43941 0.00000
+ 422 15.45465 0.00000 15.45465 0.00000
+ 423 15.45556 0.00000 15.45556 0.00000
+ 424 15.49826 0.00000 15.49826 0.00000
+ 425 15.55422 0.00000 15.55422 0.00000
+ 426 15.59602 0.00000 15.59602 0.00000
+ 427 15.61223 0.00000 15.61223 0.00000
+ 428 15.61947 0.00000 15.61947 0.00000
+ 429 15.69517 0.00000 15.69517 0.00000
+ 430 15.86631 0.00000 15.86631 0.00000
+ 431 15.99868 0.00000 15.99868 0.00000
+ 432 16.00991 0.00000 16.00991 0.00000
+ 433 16.10035 0.00000 16.10035 0.00000
+ 434 16.13977 0.00000 16.13977 0.00000
+ 435 16.17335 0.00000 16.17335 0.00000
+ 436 16.28047 0.00000 16.28047 0.00000
+ 437 16.28617 0.00000 16.28617 0.00000
+ 438 16.29963 0.00000 16.29963 0.00000
+ 439 16.45258 0.00000 16.45258 0.00000
+ 440 16.45710 0.00000 16.45710 0.00000
+ 441 16.54213 0.00000 16.54213 0.00000
+ 442 16.55779 0.00000 16.55779 0.00000
+ 443 16.56284 0.00000 16.56284 0.00000
+ 444 16.58800 0.00000 16.58800 0.00000
+ 445 16.61736 0.00000 16.61736 0.00000
+ 446 16.64937 0.00000 16.64937 0.00000
+ 447 16.65047 0.00000 16.65047 0.00000
+ 448 16.67835 0.00000 16.67835 0.00000
+ 449 16.70112 0.00000 16.70112 0.00000
+ 450 16.71129 0.00000 16.71129 0.00000
+ 451 16.74771 0.00000 16.74771 0.00000
+ 452 16.85174 0.00000 16.85174 0.00000
+ 453 16.90470 0.00000 16.90470 0.00000
+ 454 16.95935 0.00000 16.95935 0.00000
+ 455 16.99435 0.00000 16.99435 0.00000
+ 456 17.06980 0.00000 17.06980 0.00000
+ 457 17.10030 0.00000 17.10030 0.00000
+ 458 17.12614 0.00000 17.12614 0.00000
+ 459 17.29750 0.00000 17.29750 0.00000
+
+Fermi level: 5.49419
+
+Gap: 4.358 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.28294 -0.88374 0.22308
+ 1 Mg -0.81612 -0.13795 0.45054
+ 2 Mg -0.55026 0.74290 0.23689
+ 3 Mg -0.04979 -0.00842 0.02748
+ 4 Mg 0.06445 -0.06599 0.00867
+ 5 Mg -0.05552 -0.07398 0.01648
+ 6 Mg 0.82195 -0.13263 0.45369
+ 7 Mg -0.00057 -0.00010 0.00032
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.14252 0.11440 0.04154
+ 10 Mg -0.06017 0.05443 0.04739
+ 11 Mg 0.05133 0.06121 0.03324
+ 12 Mg 0.00952 0.00161 -0.00526
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.07563 -0.13882 0.09449
+ 15 Mg 0.00083 -0.04237 -0.07638
+ 16 Mg 0.06587 -0.07918 -0.15658
+ 17 Mg -0.00165 -0.27184 0.90837
+ 18 Mg 0.00000 0.00000 -0.00000
+ 19 Mg 0.00165 0.27184 -0.90837
+ 20 Mg 0.27941 0.61675 0.69497
+ 21 Mg 0.05292 0.05146 0.04670
+ 22 Mg 0.00831 0.07829 -0.04884
+ 23 Mg -0.01366 0.05022 0.06912
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.01366 -0.05022 -0.06912
+ 26 Mg -0.00831 -0.07829 0.04884
+ 27 Mg -0.05292 -0.05146 -0.04670
+ 28 Mg -0.27941 -0.61675 -0.69497
+ 29 Mg 0.00057 0.00010 -0.00032
+ 30 Mg -0.82195 0.13263 -0.45369
+ 31 Mg -0.06587 0.07918 0.15658
+ 32 Mg -0.00083 0.04237 0.07638
+ 33 Mg -0.07563 0.13882 -0.09449
+ 34 Mg -0.00952 -0.00161 0.00526
+ 35 Mg -0.05133 -0.06121 -0.03324
+ 36 Mg -0.00000 -0.00000 0.00000
+ 37 Mg 0.06017 -0.05443 -0.04739
+ 38 Mg -0.14252 -0.11440 -0.04154
+ 39 Mg 0.81612 0.13795 -0.45054
+ 40 Mg 0.00000 0.00000 -0.00000
+ 41 Mg 0.05552 0.07398 -0.01648
+ 42 Mg -0.06445 0.06599 -0.00867
+ 43 Mg 0.04979 0.00842 -0.02748
+ 44 Mg -0.00000 0.00000 -0.00000
+ 45 Mg 0.55026 -0.74290 -0.23689
+ 46 Mg 0.28294 0.88374 -0.22308
+ 47 O 0.01108 0.05559 -0.11363
+ 48 O -0.00941 0.01293 -0.12171
+ 49 O -0.02994 -0.09236 -0.11096
+ 50 O 0.00018 0.01324 -0.00333
+ 51 O 0.00941 -0.01293 0.12171
+ 52 O -0.11549 0.00464 0.05962
+ 53 O -0.01108 -0.05559 0.11363
+ 54 O -0.13363 -0.15568 0.18423
+ 55 O -0.10594 -0.04207 0.06262
+ 56 O -0.00018 -0.01324 0.00333
+ 57 O -0.01977 -0.03191 0.00465
+ 58 O 0.02994 0.09236 0.11096
+ 59 O -0.09644 0.10958 0.05829
+ 60 O -0.02182 0.02488 0.01831
+ 61 O 0.12340 0.02949 0.23256
+ 62 O -0.53104 0.44111 1.08411
+ 63 O -0.25885 0.08934 0.03244
+ 64 O 0.11372 -0.03449 0.04473
+ 65 O 0.52613 -0.97951 0.65313
+ 66 O -1.05141 -0.70860 -0.21052
+ 67 O 0.00350 -0.00699 0.00420
+ 68 O -0.04997 -0.11791 0.05956
+ 69 O -0.06871 -0.13750 0.03288
+ 70 O 0.05349 0.09634 0.09796
+ 71 O 0.00390 0.25082 0.08387
+ 72 O -0.10420 0.09185 0.02555
+ 73 O 0.09936 0.00227 0.07206
+ 74 O 1.05141 0.70860 0.21052
+ 75 O -0.52613 0.97951 -0.65313
+ 76 O 0.25885 -0.08934 -0.03244
+ 77 O 0.53104 -0.44111 -1.08411
+ 78 O -0.12340 -0.02949 -0.23256
+ 79 O 0.00621 -0.01216 -0.00019
+ 80 O 0.10420 -0.09185 -0.02555
+ 81 O -0.00390 -0.25082 -0.08387
+ 82 O 0.06871 0.13750 -0.03288
+ 83 O 0.04997 0.11791 -0.05956
+ 84 O -0.00350 0.00699 -0.00420
+ 85 O 0.10594 0.04207 -0.06262
+ 86 O 0.13363 0.15568 -0.18423
+ 87 O -0.09936 -0.00227 -0.07206
+ 88 O 0.11549 -0.00464 -0.05962
+ 89 O 0.02182 -0.02488 -0.01831
+ 90 O 0.09644 -0.10958 -0.05829
+ 91 O -0.00621 0.01216 0.00019
+ 92 O 0.01977 0.03191 -0.00465
+ 93 O -0.11372 0.03449 -0.04473
+ 94 O -0.05349 -0.09634 -0.09796
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.300903 0.080879 7.814072 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.627067 -2.180536 7.121602 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.176224 5.263118 7.815226 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.428074 2.893512 7.091189 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.861094 0.138989 7.798811 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716651 0.572597 6.381169 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.627440 -2.180169 7.121823 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000013 -1.736483 5.671330 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.012452 5.219517 7.801596 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.572869 5.648266 6.384296 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.716645 2.898842 7.091842 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855020 3.328437 5.670729 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.430895 0.566657 6.388302 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856471 1.009184 4.956248 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.706334 1.440089 3.530941 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136484 -1.756063 5.736700 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000096 -0.848658 2.770285 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.588440 5.688144 6.430389 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004334 6.082242 4.965968 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.567855 6.518440 3.540837 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279290 3.332008 5.677127 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.854903 4.192742 2.829857 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992242 1.006311 4.966148 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420053 1.442509 3.541016 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.835946 1.836607 2.076596 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136593 -0.868238 2.835654 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.509140 -0.424552 1.385161 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.130720 6.084662 4.976044 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.567916 6.515567 3.550737 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.006509 6.958094 2.118683 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279407 4.196314 2.836256 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.707742 4.625909 1.415143 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.997256 1.876485 2.122688 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.411934 2.305234 0.705388 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.763647 -0.424185 1.385383 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.141037 6.952154 2.125815 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.563293 7.385762 0.708174 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.852461 4.631239 1.415795 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.600611 2.261633 0.691759 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.725290 7.443872 0.692913 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281137 -0.139836 4.599153 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279916 7.669926 3.889273 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.422479 4.912706 4.598857 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136695 2.606046 3.898751 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855530 -0.145175 4.617712 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839895 0.290301 3.195070 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856751 7.664587 3.907832 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.838347 8.091037 2.495557 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.272170 8.533905 1.067913 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712308 4.918705 4.608233 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.991296 5.351301 3.190224 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.001908 2.612045 3.908127 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.697353 3.047483 2.486315 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.135081 3.475324 1.064859 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.722015 0.292000 3.208703 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.892823 0.754466 1.847718 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.828495 1.165005 0.357055 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721040 8.100313 2.484756 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.819563 8.469510 1.108673 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.639211 6.317621 8.137663 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856501 5.353264 3.190580 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.715768 5.778852 1.777145 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.986877 6.211498 0.356698 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.573009 3.046640 2.488745 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000418 3.492916 1.070240 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560093 1.309789 8.154169 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.288402 0.724308 1.777992 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.785176 1.207130 0.369322 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.243950 -0.944760 7.398312 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.404109 6.359746 8.149929 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.317210 6.770285 6.659267 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.702371 7.232751 5.298282 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425014 5.787071 1.772162 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.864294 6.214962 0.352815 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.423969 4.031835 7.436745 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.562490 1.313253 8.150286 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.140155 1.745899 6.729840 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567886 2.171487 5.316405 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.847783 -1.009154 7.439072 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.413960 -0.566286 6.011428 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.864016 6.800442 6.728993 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.415509 7.234450 5.311915 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.710694 4.049427 7.442126 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.272966 4.477268 6.020670 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000628 1.737680 6.734823 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.566909 2.173450 5.316761 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703347 -0.575562 6.022229 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.851378 4.478111 6.018240 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 15:56:17 -479.254021 -1.85 +0.0000
+iter: 2 15:56:24 -479.162931 -2.97 -2.52 +0.0000
+iter: 3 15:56:31 -479.017433c -3.04 -2.57 +0.0000
+iter: 4 15:56:38 -479.000385c -3.74 -2.72 +0.0000
+iter: 5 15:56:45 -478.951714c -2.94 -2.83 +0.0000
+iter: 6 15:56:52 -478.957058c -3.62 -3.39 +0.0000
+iter: 7 15:57:00 -478.949964c -4.49 -3.31 +0.0000
+iter: 8 15:57:09 -478.950173c -5.38 -3.58 +0.0000
+iter: 9 15:57:18 -478.949541c -5.36 -3.74 +0.0000
+iter: 10 15:57:25 -478.949471c -5.49 -4.03c +0.0000
+iter: 11 15:57:33 -478.949473c -6.47 -4.15c +0.0000
+iter: 12 15:57:40 -478.949490c -6.76 -4.22c +0.0000
+iter: 13 15:57:47 -478.949484c -7.33 -4.55c +0.0000
+iter: 14 15:57:54 -478.949492c -7.41c -4.65c +0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +240.137849
+Potential: -42.603975
+External: +0.000000
+XC: -668.970182
+Entropy (-ST): -0.341686
+Local: -7.342341
+SIC: +0.000000
+--------------------------
+Free energy: -479.120335
+Extrapolated: -478.949492
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.53486 1.00000 -67.53486 1.00000
+ 1 -67.53270 1.00000 -67.53270 1.00000
+ 2 -67.53269 1.00000 -67.53269 1.00000
+ 3 -67.53083 1.00000 -67.53083 1.00000
+ 4 -67.52952 1.00000 -67.52952 1.00000
+ 5 -67.52929 1.00000 -67.52929 1.00000
+ 6 -67.52787 1.00000 -67.52787 1.00000
+ 7 -67.52757 1.00000 -67.52757 1.00000
+ 8 -67.52747 1.00000 -67.52747 1.00000
+ 9 -67.52745 1.00000 -67.52745 1.00000
+ 10 -67.52670 1.00000 -67.52670 1.00000
+ 11 -67.52638 1.00000 -67.52638 1.00000
+ 12 -67.52625 1.00000 -67.52625 1.00000
+ 13 -67.52551 1.00000 -67.52551 1.00000
+ 14 -67.52527 1.00000 -67.52527 1.00000
+ 15 -67.52516 1.00000 -67.52516 1.00000
+ 16 -67.52500 1.00000 -67.52500 1.00000
+ 17 -67.52398 1.00000 -67.52398 1.00000
+ 18 -67.52397 1.00000 -67.52397 1.00000
+ 19 -67.52353 1.00000 -67.52353 1.00000
+ 20 -67.52350 1.00000 -67.52350 1.00000
+ 21 -67.52188 1.00000 -67.52188 1.00000
+ 22 -67.52171 1.00000 -67.52171 1.00000
+ 23 -67.52073 1.00000 -67.52073 1.00000
+ 24 -67.49108 1.00000 -67.49108 1.00000
+ 25 -67.48889 1.00000 -67.48889 1.00000
+ 26 -67.48886 1.00000 -67.48886 1.00000
+ 27 -67.45176 1.00000 -67.45176 1.00000
+ 28 -67.45176 1.00000 -67.45176 1.00000
+ 29 -67.43608 1.00000 -67.43608 1.00000
+ 30 -67.43543 1.00000 -67.43543 1.00000
+ 31 -67.43284 1.00000 -67.43284 1.00000
+ 32 -67.43278 1.00000 -67.43278 1.00000
+ 33 -67.43269 1.00000 -67.43269 1.00000
+ 34 -67.43089 1.00000 -67.43089 1.00000
+ 35 -67.43043 1.00000 -67.43043 1.00000
+ 36 -67.42926 1.00000 -67.42926 1.00000
+ 37 -67.42895 1.00000 -67.42895 1.00000
+ 38 -67.42867 1.00000 -67.42867 1.00000
+ 39 -67.42759 1.00000 -67.42759 1.00000
+ 40 -67.42722 1.00000 -67.42722 1.00000
+ 41 -67.32426 1.00000 -67.32426 1.00000
+ 42 -67.32425 1.00000 -67.32425 1.00000
+ 43 -67.32424 1.00000 -67.32424 1.00000
+ 44 -67.32422 1.00000 -67.32422 1.00000
+ 45 -67.31755 1.00000 -67.31755 1.00000
+ 46 -67.31755 1.00000 -67.31755 1.00000
+ 47 -34.35332 1.00000 -34.35332 1.00000
+ 48 -34.34137 1.00000 -34.34137 1.00000
+ 49 -34.34076 1.00000 -34.34076 1.00000
+ 50 -34.33906 1.00000 -34.33906 1.00000
+ 51 -34.33568 1.00000 -34.33568 1.00000
+ 52 -34.33356 1.00000 -34.33356 1.00000
+ 53 -34.33333 1.00000 -34.33333 1.00000
+ 54 -34.33310 1.00000 -34.33310 1.00000
+ 55 -34.33129 1.00000 -34.33129 1.00000
+ 56 -34.33071 1.00000 -34.33071 1.00000
+ 57 -34.32523 1.00000 -34.32523 1.00000
+ 58 -34.32374 1.00000 -34.32374 1.00000
+ 59 -34.32233 1.00000 -34.32233 1.00000
+ 60 -34.32174 1.00000 -34.32174 1.00000
+ 61 -34.32121 1.00000 -34.32121 1.00000
+ 62 -34.32112 1.00000 -34.32112 1.00000
+ 63 -34.32105 1.00000 -34.32105 1.00000
+ 64 -34.32064 1.00000 -34.32064 1.00000
+ 65 -34.31964 1.00000 -34.31964 1.00000
+ 66 -34.31735 1.00000 -34.31735 1.00000
+ 67 -34.31699 1.00000 -34.31699 1.00000
+ 68 -34.31650 1.00000 -34.31650 1.00000
+ 69 -34.31649 1.00000 -34.31649 1.00000
+ 70 -34.31468 1.00000 -34.31468 1.00000
+ 71 -34.31433 1.00000 -34.31433 1.00000
+ 72 -34.31217 1.00000 -34.31217 1.00000
+ 73 -34.31213 1.00000 -34.31213 1.00000
+ 74 -34.31081 1.00000 -34.31081 1.00000
+ 75 -34.31026 1.00000 -34.31026 1.00000
+ 76 -34.31021 1.00000 -34.31021 1.00000
+ 77 -34.31020 1.00000 -34.31020 1.00000
+ 78 -34.30888 1.00000 -34.30888 1.00000
+ 79 -34.30874 1.00000 -34.30874 1.00000
+ 80 -34.30851 1.00000 -34.30851 1.00000
+ 81 -34.30826 1.00000 -34.30826 1.00000
+ 82 -34.30786 1.00000 -34.30786 1.00000
+ 83 -34.30516 1.00000 -34.30516 1.00000
+ 84 -34.30438 1.00000 -34.30438 1.00000
+ 85 -34.30220 1.00000 -34.30220 1.00000
+ 86 -34.30147 1.00000 -34.30147 1.00000
+ 87 -34.30121 1.00000 -34.30121 1.00000
+ 88 -34.30117 1.00000 -34.30117 1.00000
+ 89 -34.30063 1.00000 -34.30063 1.00000
+ 90 -34.29863 1.00000 -34.29863 1.00000
+ 91 -34.29755 1.00000 -34.29755 1.00000
+ 92 -34.29679 1.00000 -34.29679 1.00000
+ 93 -34.29655 1.00000 -34.29655 1.00000
+ 94 -34.29647 1.00000 -34.29647 1.00000
+ 95 -34.29585 1.00000 -34.29585 1.00000
+ 96 -34.29516 1.00000 -34.29516 1.00000
+ 97 -34.29456 1.00000 -34.29456 1.00000
+ 98 -34.29384 1.00000 -34.29384 1.00000
+ 99 -34.29272 1.00000 -34.29272 1.00000
+ 100 -34.29223 1.00000 -34.29223 1.00000
+ 101 -34.29108 1.00000 -34.29108 1.00000
+ 102 -34.29018 1.00000 -34.29018 1.00000
+ 103 -34.28991 1.00000 -34.28991 1.00000
+ 104 -34.28735 1.00000 -34.28735 1.00000
+ 105 -34.28696 1.00000 -34.28696 1.00000
+ 106 -34.28688 1.00000 -34.28688 1.00000
+ 107 -34.28573 1.00000 -34.28573 1.00000
+ 108 -34.28549 1.00000 -34.28549 1.00000
+ 109 -34.28295 1.00000 -34.28295 1.00000
+ 110 -34.28283 1.00000 -34.28283 1.00000
+ 111 -34.28200 1.00000 -34.28200 1.00000
+ 112 -34.28136 1.00000 -34.28136 1.00000
+ 113 -34.28113 1.00000 -34.28113 1.00000
+ 114 -34.28107 1.00000 -34.28107 1.00000
+ 115 -34.28075 1.00000 -34.28075 1.00000
+ 116 -34.28015 1.00000 -34.28015 1.00000
+ 117 -34.27909 1.00000 -34.27909 1.00000
+ 118 -34.27866 1.00000 -34.27866 1.00000
+ 119 -34.26192 1.00000 -34.26192 1.00000
+ 120 -34.26161 1.00000 -34.26161 1.00000
+ 121 -34.26044 1.00000 -34.26044 1.00000
+ 122 -34.25899 1.00000 -34.25899 1.00000
+ 123 -34.25874 1.00000 -34.25874 1.00000
+ 124 -34.25845 1.00000 -34.25845 1.00000
+ 125 -34.25777 1.00000 -34.25777 1.00000
+ 126 -34.25256 1.00000 -34.25256 1.00000
+ 127 -34.25197 1.00000 -34.25197 1.00000
+ 128 -34.24708 1.00000 -34.24708 1.00000
+ 129 -34.23990 1.00000 -34.23990 1.00000
+ 130 -34.23913 1.00000 -34.23913 1.00000
+ 131 -34.23902 1.00000 -34.23902 1.00000
+ 132 -34.22981 1.00000 -34.22981 1.00000
+ 133 -34.22955 1.00000 -34.22955 1.00000
+ 134 -34.22852 1.00000 -34.22852 1.00000
+ 135 -34.22824 1.00000 -34.22824 1.00000
+ 136 -34.22670 1.00000 -34.22670 1.00000
+ 137 -34.22477 1.00000 -34.22477 1.00000
+ 138 -34.22427 1.00000 -34.22427 1.00000
+ 139 -34.22285 1.00000 -34.22285 1.00000
+ 140 -34.22277 1.00000 -34.22277 1.00000
+ 141 -34.22020 1.00000 -34.22020 1.00000
+ 142 -34.21953 1.00000 -34.21953 1.00000
+ 143 -34.21616 1.00000 -34.21616 1.00000
+ 144 -34.21603 1.00000 -34.21603 1.00000
+ 145 -34.21600 1.00000 -34.21600 1.00000
+ 146 -34.21539 1.00000 -34.21539 1.00000
+ 147 -34.21457 1.00000 -34.21457 1.00000
+ 148 -34.21449 1.00000 -34.21449 1.00000
+ 149 -34.21409 1.00000 -34.21409 1.00000
+ 150 -34.20596 1.00000 -34.20596 1.00000
+ 151 -34.20461 1.00000 -34.20461 1.00000
+ 152 -34.19716 1.00000 -34.19716 1.00000
+ 153 -34.19555 1.00000 -34.19555 1.00000
+ 154 -34.19463 1.00000 -34.19463 1.00000
+ 155 -34.19354 1.00000 -34.19354 1.00000
+ 156 -34.19270 1.00000 -34.19270 1.00000
+ 157 -34.19213 1.00000 -34.19213 1.00000
+ 158 -34.19213 1.00000 -34.19213 1.00000
+ 159 -34.18984 1.00000 -34.18984 1.00000
+ 160 -34.18976 1.00000 -34.18976 1.00000
+ 161 -34.18887 1.00000 -34.18887 1.00000
+ 162 -34.18824 1.00000 -34.18824 1.00000
+ 163 -34.18815 1.00000 -34.18815 1.00000
+ 164 -34.18165 1.00000 -34.18165 1.00000
+ 165 -34.18107 1.00000 -34.18107 1.00000
+ 166 -34.18048 1.00000 -34.18048 1.00000
+ 167 -34.17994 1.00000 -34.17994 1.00000
+ 168 -34.17972 1.00000 -34.17972 1.00000
+ 169 -34.17828 1.00000 -34.17828 1.00000
+ 170 -34.10754 1.00000 -34.10754 1.00000
+ 171 -34.10607 1.00000 -34.10607 1.00000
+ 172 -34.10586 1.00000 -34.10586 1.00000
+ 173 -34.10542 1.00000 -34.10542 1.00000
+ 174 -34.10526 1.00000 -34.10526 1.00000
+ 175 -34.10495 1.00000 -34.10495 1.00000
+ 176 -34.10459 1.00000 -34.10459 1.00000
+ 177 -34.10414 1.00000 -34.10414 1.00000
+ 178 -34.09995 1.00000 -34.09995 1.00000
+ 179 -34.09867 1.00000 -34.09867 1.00000
+ 180 -34.09848 1.00000 -34.09848 1.00000
+ 181 -34.09822 1.00000 -34.09822 1.00000
+ 182 -34.08593 1.00000 -34.08593 1.00000
+ 183 -34.08401 1.00000 -34.08401 1.00000
+ 184 -34.08354 1.00000 -34.08354 1.00000
+ 185 -34.08266 1.00000 -34.08266 1.00000
+ 186 -34.07698 1.00000 -34.07698 1.00000
+ 187 -34.07675 1.00000 -34.07675 1.00000
+ 188 -12.68405 1.00000 -12.68405 1.00000
+ 189 -12.10016 1.00000 -12.10016 1.00000
+ 190 -12.09602 1.00000 -12.09602 1.00000
+ 191 -12.02692 1.00000 -12.02692 1.00000
+ 192 -12.00658 1.00000 -12.00658 1.00000
+ 193 -11.97971 1.00000 -11.97971 1.00000
+ 194 -11.96716 1.00000 -11.96716 1.00000
+ 195 -11.93013 1.00000 -11.93013 1.00000
+ 196 -11.89863 1.00000 -11.89863 1.00000
+ 197 -11.85180 1.00000 -11.85180 1.00000
+ 198 -11.80463 1.00000 -11.80463 1.00000
+ 199 -11.80184 1.00000 -11.80184 1.00000
+ 200 -11.71163 1.00000 -11.71163 1.00000
+ 201 -11.60713 1.00000 -11.60713 1.00000
+ 202 -11.60292 1.00000 -11.60292 1.00000
+ 203 -11.59660 1.00000 -11.59660 1.00000
+ 204 -11.52611 1.00000 -11.52611 1.00000
+ 205 -11.46667 1.00000 -11.46667 1.00000
+ 206 -11.44199 1.00000 -11.44199 1.00000
+ 207 -11.40471 1.00000 -11.40471 1.00000
+ 208 -11.39850 1.00000 -11.39850 1.00000
+ 209 -11.38653 1.00000 -11.38653 1.00000
+ 210 -11.37899 1.00000 -11.37899 1.00000
+ 211 -11.37711 1.00000 -11.37711 1.00000
+ 212 -11.35289 1.00000 -11.35289 1.00000
+ 213 -11.31535 1.00000 -11.31535 1.00000
+ 214 -11.28912 1.00000 -11.28912 1.00000
+ 215 -11.28514 1.00000 -11.28514 1.00000
+ 216 -11.28488 1.00000 -11.28488 1.00000
+ 217 -11.27083 1.00000 -11.27083 1.00000
+ 218 -11.27027 1.00000 -11.27027 1.00000
+ 219 -11.26135 1.00000 -11.26135 1.00000
+ 220 -11.24621 1.00000 -11.24621 1.00000
+ 221 -11.23273 1.00000 -11.23273 1.00000
+ 222 -11.22796 1.00000 -11.22796 1.00000
+ 223 -11.22380 1.00000 -11.22380 1.00000
+ 224 -11.21653 1.00000 -11.21653 1.00000
+ 225 -11.21311 1.00000 -11.21311 1.00000
+ 226 -11.19587 1.00000 -11.19587 1.00000
+ 227 -11.19373 1.00000 -11.19373 1.00000
+ 228 -11.18249 1.00000 -11.18249 1.00000
+ 229 -11.17485 1.00000 -11.17485 1.00000
+ 230 -11.02762 1.00000 -11.02762 1.00000
+ 231 -10.88221 1.00000 -10.88221 1.00000
+ 232 -10.86519 1.00000 -10.86519 1.00000
+ 233 -10.84691 1.00000 -10.84691 1.00000
+ 234 -10.80340 1.00000 -10.80340 1.00000
+ 235 -10.79666 1.00000 -10.79666 1.00000
+ 236 0.17887 1.00000 0.17887 1.00000
+ 237 0.17981 1.00000 0.17981 1.00000
+ 238 0.18003 1.00000 0.18003 1.00000
+ 239 0.27952 1.00000 0.27952 1.00000
+ 240 0.73150 1.00000 0.73150 1.00000
+ 241 0.73493 1.00000 0.73493 1.00000
+ 242 0.73514 1.00000 0.73514 1.00000
+ 243 1.00464 1.00000 1.00464 1.00000
+ 244 1.00469 1.00000 1.00469 1.00000
+ 245 1.01309 1.00000 1.01309 1.00000
+ 246 1.01355 1.00000 1.01355 1.00000
+ 247 1.05952 1.00000 1.05952 1.00000
+ 248 1.09883 1.00000 1.09883 1.00000
+ 249 1.19864 1.00000 1.19864 1.00000
+ 250 1.20825 1.00000 1.20825 1.00000
+ 251 1.21533 1.00000 1.21533 1.00000
+ 252 1.23992 1.00000 1.23992 1.00000
+ 253 1.26919 1.00000 1.26919 1.00000
+ 254 1.26927 1.00000 1.26927 1.00000
+ 255 1.28565 1.00000 1.28565 1.00000
+ 256 1.28736 1.00000 1.28736 1.00000
+ 257 1.31237 1.00000 1.31237 1.00000
+ 258 1.33471 1.00000 1.33471 1.00000
+ 259 1.33567 1.00000 1.33567 1.00000
+ 260 1.37729 1.00000 1.37729 1.00000
+ 261 1.38398 1.00000 1.38398 1.00000
+ 262 1.39514 1.00000 1.39514 1.00000
+ 263 1.40964 1.00000 1.40964 1.00000
+ 264 1.42503 1.00000 1.42503 1.00000
+ 265 1.50587 1.00000 1.50587 1.00000
+ 266 1.52250 1.00000 1.52250 1.00000
+ 267 1.55630 1.00000 1.55630 1.00000
+ 268 1.55670 1.00000 1.55670 1.00000
+ 269 1.61386 1.00000 1.61386 1.00000
+ 270 1.69547 1.00000 1.69547 1.00000
+ 271 1.74933 1.00000 1.74933 1.00000
+ 272 1.78223 1.00000 1.78223 1.00000
+ 273 1.79129 1.00000 1.79129 1.00000
+ 274 1.83735 1.00000 1.83735 1.00000
+ 275 1.91334 1.00000 1.91334 1.00000
+ 276 1.94053 1.00000 1.94053 1.00000
+ 277 2.05783 1.00000 2.05783 1.00000
+ 278 2.06287 1.00000 2.06287 1.00000
+ 279 2.09304 1.00000 2.09304 1.00000
+ 280 2.10921 1.00000 2.10921 1.00000
+ 281 2.16285 1.00000 2.16285 1.00000
+ 282 2.17861 1.00000 2.17861 1.00000
+ 283 2.21081 1.00000 2.21081 1.00000
+ 284 2.22459 1.00000 2.22459 1.00000
+ 285 2.23378 1.00000 2.23378 1.00000
+ 286 2.26340 1.00000 2.26340 1.00000
+ 287 2.28772 1.00000 2.28772 1.00000
+ 288 2.35818 1.00000 2.35818 1.00000
+ 289 2.41191 1.00000 2.41191 1.00000
+ 290 2.44293 1.00000 2.44293 1.00000
+ 291 2.52508 1.00000 2.52508 1.00000
+ 292 2.59862 1.00000 2.59862 1.00000
+ 293 2.63569 1.00000 2.63569 1.00000
+ 294 2.64768 1.00000 2.64768 1.00000
+ 295 2.64987 1.00000 2.64987 1.00000
+ 296 2.78857 1.00000 2.78857 1.00000
+ 297 2.90158 1.00000 2.90158 1.00000
+ 298 2.98418 1.00000 2.98418 1.00000
+ 299 3.00137 1.00000 3.00137 1.00000
+ 300 3.02231 1.00000 3.02231 1.00000
+ 301 3.02400 1.00000 3.02400 1.00000
+ 302 3.02475 1.00000 3.02475 1.00000
+ 303 3.02589 1.00000 3.02589 1.00000
+ 304 3.05537 1.00000 3.05537 1.00000
+ 305 3.17471 1.00000 3.17471 1.00000
+ 306 3.17708 1.00000 3.17708 1.00000
+ 307 3.50801 1.00000 3.50801 1.00000
+ 308 3.51236 1.00000 3.51236 1.00000
+ 309 3.54532 1.00000 3.54532 1.00000
+ 310 3.54737 1.00000 3.54737 1.00000
+ 311 3.55986 1.00000 3.55986 1.00000
+ 312 3.56837 1.00000 3.56837 1.00000
+ 313 3.58093 1.00000 3.58093 1.00000
+ 314 3.58958 1.00000 3.58958 1.00000
+ 315 3.60190 1.00000 3.60190 1.00000
+ 316 3.61144 1.00000 3.61144 1.00000
+ 317 3.62895 1.00000 3.62895 1.00000
+ 318 3.67833 1.00000 3.67833 1.00000
+ 319 3.69172 1.00000 3.69172 1.00000
+ 320 3.69379 1.00000 3.69379 1.00000
+ 321 3.70967 1.00000 3.70967 1.00000
+ 322 3.71306 1.00000 3.71306 1.00000
+ 323 3.72594 1.00000 3.72594 1.00000
+ 324 3.75213 1.00000 3.75213 1.00000
+ 325 3.76823 1.00000 3.76823 1.00000
+ 326 3.80088 1.00000 3.80088 1.00000
+ 327 3.80094 1.00000 3.80094 1.00000
+ 328 3.82466 1.00000 3.82466 1.00000
+ 329 3.84821 1.00000 3.84821 1.00000
+ 330 3.85932 1.00000 3.85932 1.00000
+ 331 3.87574 1.00000 3.87574 1.00000
+ 332 3.87644 1.00000 3.87644 1.00000
+ 333 3.87963 1.00000 3.87963 1.00000
+ 334 3.89210 1.00000 3.89210 1.00000
+ 335 3.90745 1.00000 3.90745 1.00000
+ 336 3.90878 1.00000 3.90878 1.00000
+ 337 3.94420 1.00000 3.94420 1.00000
+ 338 3.95270 1.00000 3.95270 1.00000
+ 339 3.96304 1.00000 3.96304 1.00000
+ 340 3.98929 0.99999 3.98929 0.99999
+ 341 4.00516 0.99999 4.00516 0.99999
+ 342 4.00624 0.99999 4.00624 0.99999
+ 343 4.02826 0.99999 4.02826 0.99999
+ 344 4.03649 0.99999 4.03649 0.99999
+ 345 4.06830 0.99999 4.06830 0.99999
+ 346 4.07389 0.99999 4.07389 0.99999
+ 347 4.08249 0.99999 4.08249 0.99999
+ 348 4.08609 0.99998 4.08609 0.99998
+ 349 4.12323 0.99998 4.12323 0.99998
+ 350 4.12748 0.99998 4.12748 0.99998
+ 351 4.14064 0.99997 4.14064 0.99997
+ 352 4.16890 0.99996 4.16890 0.99996
+ 353 4.18120 0.99996 4.18120 0.99996
+ 354 4.18496 0.99996 4.18496 0.99996
+ 355 4.19105 0.99996 4.19105 0.99996
+ 356 4.20870 0.99995 4.20870 0.99995
+ 357 4.21313 0.99994 4.21313 0.99994
+ 358 4.22595 0.99994 4.22595 0.99994
+ 359 4.26272 0.99991 4.26272 0.99991
+ 360 4.28169 0.99989 4.28169 0.99989
+ 361 4.29087 0.99988 4.29087 0.99988
+ 362 4.29337 0.99988 4.29337 0.99988
+ 363 4.32197 0.99984 4.32197 0.99984
+ 364 4.36947 0.99974 4.36947 0.99974
+ 365 4.37875 0.99971 4.37875 0.99971
+ 366 4.45600 0.99937 4.45600 0.99937
+ 367 4.45899 0.99935 4.45899 0.99935
+ 368 4.48233 0.99918 4.48233 0.99918
+ 369 4.52007 0.99881 4.52007 0.99881
+ 370 4.56824 0.99808 4.56824 0.99808
+ 371 4.61417 0.99696 4.61417 0.99696
+ 372 4.61466 0.99694 4.61466 0.99694
+ 373 4.62417 0.99664 4.62417 0.99664
+ 374 4.65669 0.99535 4.65669 0.99535
+ 375 4.90409 0.94750 4.90409 0.94750
+ 376 4.94692 0.92164 4.94692 0.92164
+ 377 4.98543 0.88892 4.98543 0.88892
+ 378 4.98966 0.88468 4.98966 0.88468
+ 379 4.99580 0.87826 4.99580 0.87826
+ 380 9.69308 0.00000 9.69308 0.00000
+ 381 12.10096 0.00000 12.10096 0.00000
+ 382 12.12370 0.00000 12.12370 0.00000
+ 383 12.70957 0.00000 12.70957 0.00000
+ 384 12.71843 0.00000 12.71843 0.00000
+ 385 12.80991 0.00000 12.80991 0.00000
+ 386 12.82374 0.00000 12.82374 0.00000
+ 387 12.83490 0.00000 12.83490 0.00000
+ 388 12.84785 0.00000 12.84785 0.00000
+ 389 12.93151 0.00000 12.93151 0.00000
+ 390 12.94385 0.00000 12.94385 0.00000
+ 391 12.95044 0.00000 12.95044 0.00000
+ 392 13.00857 0.00000 13.00857 0.00000
+ 393 13.29275 0.00000 13.29275 0.00000
+ 394 13.35341 0.00000 13.35341 0.00000
+ 395 13.36006 0.00000 13.36006 0.00000
+ 396 13.47653 0.00000 13.47653 0.00000
+ 397 14.09826 0.00000 14.09826 0.00000
+ 398 14.13852 0.00000 14.13852 0.00000
+ 399 14.14010 0.00000 14.14010 0.00000
+ 400 14.14372 0.00000 14.14372 0.00000
+ 401 14.15884 0.00000 14.15884 0.00000
+ 402 14.19564 0.00000 14.19564 0.00000
+ 403 14.20626 0.00000 14.20626 0.00000
+ 404 14.71871 0.00000 14.71871 0.00000
+ 405 14.74389 0.00000 14.74389 0.00000
+ 406 14.75212 0.00000 14.75212 0.00000
+ 407 14.75464 0.00000 14.75464 0.00000
+ 408 14.76415 0.00000 14.76415 0.00000
+ 409 14.76637 0.00000 14.76637 0.00000
+ 410 14.97544 0.00000 14.97544 0.00000
+ 411 14.98329 0.00000 14.98329 0.00000
+ 412 15.08446 0.00000 15.08446 0.00000
+ 413 15.08916 0.00000 15.08916 0.00000
+ 414 15.10547 0.00000 15.10547 0.00000
+ 415 15.13811 0.00000 15.13811 0.00000
+ 416 15.18440 0.00000 15.18440 0.00000
+ 417 15.36146 0.00000 15.36146 0.00000
+ 418 15.38146 0.00000 15.38146 0.00000
+ 419 15.47187 0.00000 15.47187 0.00000
+ 420 15.49317 0.00000 15.49317 0.00000
+ 421 15.50398 0.00000 15.50398 0.00000
+ 422 15.52079 0.00000 15.52079 0.00000
+ 423 15.55982 0.00000 15.55982 0.00000
+ 424 15.59397 0.00000 15.59397 0.00000
+ 425 15.59408 0.00000 15.59408 0.00000
+ 426 15.60722 0.00000 15.60722 0.00000
+ 427 15.62793 0.00000 15.62793 0.00000
+ 428 15.67765 0.00000 15.67765 0.00000
+ 429 15.70956 0.00000 15.70956 0.00000
+ 430 15.75232 0.00000 15.75232 0.00000
+ 431 16.08285 0.00000 16.08285 0.00000
+ 432 16.11413 0.00000 16.11413 0.00000
+ 433 16.15564 0.00000 16.15564 0.00000
+ 434 16.18262 0.00000 16.18262 0.00000
+ 435 16.21058 0.00000 16.21058 0.00000
+ 436 16.26592 0.00000 16.26592 0.00000
+ 437 16.27997 0.00000 16.27997 0.00000
+ 438 16.31090 0.00000 16.31090 0.00000
+ 439 16.52471 0.00000 16.52471 0.00000
+ 440 16.56199 0.00000 16.56199 0.00000
+ 441 16.58586 0.00000 16.58586 0.00000
+ 442 16.61417 0.00000 16.61417 0.00000
+ 443 16.61513 0.00000 16.61513 0.00000
+ 444 16.63730 0.00000 16.63730 0.00000
+ 445 16.67132 0.00000 16.67132 0.00000
+ 446 16.67580 0.00000 16.67580 0.00000
+ 447 16.69236 0.00000 16.69236 0.00000
+ 448 16.70806 0.00000 16.70806 0.00000
+ 449 16.70926 0.00000 16.70926 0.00000
+ 450 16.72034 0.00000 16.72034 0.00000
+ 451 16.76024 0.00000 16.76024 0.00000
+ 452 16.83924 0.00000 16.83924 0.00000
+ 453 17.01379 0.00000 17.01379 0.00000
+ 454 17.03266 0.00000 17.03266 0.00000
+ 455 17.03922 0.00000 17.03922 0.00000
+ 456 17.06668 0.00000 17.06668 0.00000
+ 457 17.11066 0.00000 17.11066 0.00000
+ 458 17.18959 0.00000 17.18959 0.00000
+ 459 17.19332 0.00000 17.19332 0.00000
+
+Fermi level: 5.19340
+
+Gap: 4.697 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.03068 -0.08171 0.02410
+ 1 Mg -0.07635 -0.01291 0.04215
+ 2 Mg -0.05601 0.06705 0.02376
+ 3 Mg -0.02946 -0.00498 0.01626
+ 4 Mg -0.00159 0.05565 -0.02920
+ 5 Mg 0.03528 0.03703 0.03533
+ 6 Mg 0.08196 -0.01036 0.04051
+ 7 Mg 0.00029 0.00005 -0.00016
+ 8 Mg 0.00000 -0.00000 0.00000
+ 9 Mg -0.30032 -0.21494 -0.06613
+ 10 Mg -0.00223 -0.03144 -0.05358
+ 11 Mg -0.05852 -0.00081 -0.01238
+ 12 Mg -0.01663 -0.00281 0.00918
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.14913 0.28137 -0.18398
+ 15 Mg -0.04065 0.03711 0.02914
+ 16 Mg -0.14990 0.13884 0.31467
+ 17 Mg -0.00481 -0.02503 0.08842
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.00481 0.02503 -0.08842
+ 20 Mg 0.02597 0.05759 0.06467
+ 21 Mg -0.03505 -0.04990 0.01265
+ 22 Mg 0.03750 -0.04958 0.00938
+ 23 Mg 0.01921 0.01232 -0.05530
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg -0.01921 -0.01232 0.05530
+ 26 Mg -0.03750 0.04958 -0.00938
+ 27 Mg 0.03505 0.04990 -0.01265
+ 28 Mg -0.02597 -0.05759 -0.06467
+ 29 Mg -0.00029 -0.00005 0.00016
+ 30 Mg -0.08196 0.01036 -0.04051
+ 31 Mg 0.14990 -0.13884 -0.31467
+ 32 Mg 0.04065 -0.03711 -0.02914
+ 33 Mg 0.14913 -0.28137 0.18398
+ 34 Mg 0.01663 0.00281 -0.00918
+ 35 Mg 0.05852 0.00081 0.01238
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.00223 0.03144 0.05358
+ 38 Mg 0.30032 0.21494 0.06613
+ 39 Mg 0.07635 0.01291 -0.04215
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.03528 -0.03703 -0.03533
+ 42 Mg 0.00159 -0.05565 0.02920
+ 43 Mg 0.02946 0.00498 -0.01626
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.05601 -0.06705 -0.02376
+ 46 Mg 0.03068 0.08171 -0.02410
+ 47 O 0.00926 -0.04460 0.01844
+ 48 O 0.00211 0.03268 0.03803
+ 49 O -0.02743 0.02147 0.05303
+ 50 O -0.00423 -0.01535 0.00202
+ 51 O -0.00211 -0.03268 -0.03803
+ 52 O 0.01453 -0.03615 -0.02249
+ 53 O -0.00926 0.04460 -0.01844
+ 54 O 0.08066 0.12204 -0.11822
+ 55 O 0.01672 0.04144 0.00524
+ 56 O 0.00423 0.01535 -0.00202
+ 57 O -0.01126 0.03294 0.01805
+ 58 O 0.02743 -0.02147 -0.05303
+ 59 O 0.00511 -0.02223 -0.04832
+ 60 O -0.01223 -0.03691 -0.00508
+ 61 O -0.09973 -0.03460 -0.19124
+ 62 O -0.18669 0.11261 0.32249
+ 63 O 0.16917 -0.07981 -0.01970
+ 64 O -0.02195 0.04245 -0.01143
+ 65 O 0.16231 -0.29423 0.20392
+ 66 O -0.33184 -0.20026 -0.03624
+ 67 O -0.01387 0.02809 -0.01652
+ 68 O -0.01891 0.03165 -0.02537
+ 69 O 0.03694 0.02934 0.02511
+ 70 O -0.05219 -0.03492 -0.00908
+ 71 O -0.01216 -0.19355 -0.08129
+ 72 O 0.01958 -0.03154 0.02500
+ 73 O -0.02215 -0.03607 -0.02697
+ 74 O 0.33184 0.20026 0.03624
+ 75 O -0.16231 0.29423 -0.20392
+ 76 O -0.16917 0.07981 0.01970
+ 77 O 0.18669 -0.11261 -0.32249
+ 78 O 0.09973 0.03460 0.19124
+ 79 O -0.00768 0.01334 0.00456
+ 80 O -0.01958 0.03154 -0.02500
+ 81 O 0.01216 0.19355 0.08129
+ 82 O -0.03694 -0.02934 -0.02511
+ 83 O 0.01891 -0.03165 0.02537
+ 84 O 0.01387 -0.02809 0.01652
+ 85 O -0.01672 -0.04144 -0.00524
+ 86 O -0.08066 -0.12204 0.11822
+ 87 O 0.02215 0.03607 0.02697
+ 88 O -0.01453 0.03615 0.02249
+ 89 O 0.01223 0.03691 0.00508
+ 90 O -0.00511 0.02223 0.04832
+ 91 O 0.00768 -0.01334 -0.00456
+ 92 O 0.01126 -0.03294 -0.01805
+ 93 O 0.02195 -0.04245 0.01143
+ 94 O 0.05219 0.03492 0.00908
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.303507 0.072976 7.816115 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.634366 -2.181770 7.125631 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.181222 5.269736 7.817379 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.428937 2.893366 7.091666 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.861574 0.139339 7.798403 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716517 0.572586 6.381853 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.634871 -2.181323 7.125849 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000010 -1.736483 5.671329 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.008733 5.216969 7.800857 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.573372 5.648214 6.383816 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.716122 2.899307 7.091908 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855192 3.328408 5.670824 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.429082 0.570092 6.386070 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.855833 1.009424 4.956109 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.708227 1.441688 3.534779 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136394 -1.758488 5.744877 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000186 -0.846233 2.762108 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.590939 5.693672 6.436607 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004191 6.081870 4.966539 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.567189 6.518284 3.540612 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279488 3.332595 5.676795 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855102 4.192156 2.830190 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.991575 1.006467 4.966373 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420196 1.442881 3.540446 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.833448 1.831079 2.070378 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136590 -0.868239 2.835656 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.501709 -0.423398 1.381136 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.132614 6.083063 4.972206 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568554 6.515327 3.550876 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.004696 6.954659 2.120915 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279578 4.196343 2.836161 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.708265 4.625444 1.415077 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.997758 1.876537 2.123168 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.415654 2.307782 0.706128 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.770946 -0.422951 1.381353 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140904 6.952165 2.125131 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.562813 7.385412 0.708582 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.853323 4.631385 1.415319 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.605608 2.255015 0.689606 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.727893 7.451774 0.690870 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281360 -0.140088 4.598566 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279891 7.670522 3.888917 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.421826 4.912321 4.598820 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136635 2.605921 3.898756 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855504 -0.145771 4.618068 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839234 0.289784 3.195194 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856973 7.664839 3.908419 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.838623 8.091789 2.495059 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.271605 8.534214 1.068465 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712248 4.918830 4.608228 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.990967 5.351562 3.190537 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.002561 2.612430 3.908164 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.696676 3.047989 2.486024 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.134723 3.474947 1.064924 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.721360 0.291685 3.207420 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.899708 0.759519 1.860842 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.829236 1.164425 0.356992 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721574 8.100693 2.484926 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.813104 8.457602 1.116727 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.626182 6.309202 8.135531 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856310 5.353644 3.190351 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716448 5.778425 1.777214 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.986907 6.210882 0.357346 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.572615 3.046848 2.489360 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000258 3.491735 1.069588 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.559588 1.310016 8.154755 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.288835 0.723781 1.778122 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.798205 1.215549 0.371453 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.237490 -0.932852 7.390258 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.404849 6.360326 8.149993 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.324094 6.765232 6.646142 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.703026 7.233066 5.299565 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424949 5.787174 1.772226 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.864799 6.214735 0.352230 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424129 4.033016 7.437397 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.562521 1.313869 8.149639 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.140835 1.746326 6.729771 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568076 2.171107 5.316633 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.847219 -1.009463 7.438519 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.414236 -0.567038 6.011926 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.864448 6.800970 6.728862 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.414848 7.234966 5.311790 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.710337 4.049804 7.442061 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.272289 4.476761 6.020960 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000562 1.737577 6.734759 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.566581 2.173189 5.316448 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.702813 -0.575942 6.022059 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.851771 4.477903 6.017625 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 15:58:08 -478.998210 -3.33 +0.0000
+iter: 2 15:58:15 -478.996888 -4.38 -3.40 +0.0000
+iter: 3 15:58:22 -478.994395c -4.92 -3.43 -0.0000
+iter: 4 15:58:29 -478.992865c -4.87 -3.54 -0.0000
+iter: 5 15:58:36 -478.992582c -4.87 -3.78 -0.0000
+iter: 6 15:58:43 -478.992505c -6.04 -4.14c -0.0000
+iter: 7 15:58:50 -478.992482c -6.44 -4.34c -0.0000
+iter: 8 15:58:56 -478.992485c -6.85 -4.55c -0.0000
+iter: 9 15:59:03 -478.992470c -6.77 -4.61c -0.0000
+iter: 10 15:59:11 -478.992470c -7.88c -4.95c -0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +241.615896
+Potential: -43.802583
+External: +0.000000
+XC: -669.282087
+Entropy (-ST): -0.341774
+Local: -7.352810
+SIC: +0.000000
+--------------------------
+Free energy: -479.163357
+Extrapolated: -478.992470
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.53477 1.00000 -67.53477 1.00000
+ 1 -67.53295 1.00000 -67.53295 1.00000
+ 2 -67.53270 1.00000 -67.53270 1.00000
+ 3 -67.53108 1.00000 -67.53108 1.00000
+ 4 -67.52768 1.00000 -67.52768 1.00000
+ 5 -67.52744 1.00000 -67.52744 1.00000
+ 6 -67.52571 1.00000 -67.52571 1.00000
+ 7 -67.52570 1.00000 -67.52570 1.00000
+ 8 -67.52308 1.00000 -67.52308 1.00000
+ 9 -67.52273 1.00000 -67.52273 1.00000
+ 10 -67.52272 1.00000 -67.52272 1.00000
+ 11 -67.52137 1.00000 -67.52137 1.00000
+ 12 -67.52129 1.00000 -67.52129 1.00000
+ 13 -67.52085 1.00000 -67.52085 1.00000
+ 14 -67.52064 1.00000 -67.52064 1.00000
+ 15 -67.52038 1.00000 -67.52038 1.00000
+ 16 -67.52023 1.00000 -67.52023 1.00000
+ 17 -67.51895 1.00000 -67.51895 1.00000
+ 18 -67.51895 1.00000 -67.51895 1.00000
+ 19 -67.51882 1.00000 -67.51882 1.00000
+ 20 -67.51881 1.00000 -67.51881 1.00000
+ 21 -67.51181 1.00000 -67.51181 1.00000
+ 22 -67.51049 1.00000 -67.51049 1.00000
+ 23 -67.51043 1.00000 -67.51043 1.00000
+ 24 -67.47944 1.00000 -67.47944 1.00000
+ 25 -67.47771 1.00000 -67.47771 1.00000
+ 26 -67.47770 1.00000 -67.47770 1.00000
+ 27 -67.45363 1.00000 -67.45363 1.00000
+ 28 -67.45335 1.00000 -67.45335 1.00000
+ 29 -67.44943 1.00000 -67.44943 1.00000
+ 30 -67.44938 1.00000 -67.44938 1.00000
+ 31 -67.44828 1.00000 -67.44828 1.00000
+ 32 -67.44769 1.00000 -67.44769 1.00000
+ 33 -67.44433 1.00000 -67.44433 1.00000
+ 34 -67.44329 1.00000 -67.44329 1.00000
+ 35 -67.44318 1.00000 -67.44318 1.00000
+ 36 -67.44173 1.00000 -67.44173 1.00000
+ 37 -67.44151 1.00000 -67.44151 1.00000
+ 38 -67.44075 1.00000 -67.44075 1.00000
+ 39 -67.42495 1.00000 -67.42495 1.00000
+ 40 -67.42493 1.00000 -67.42493 1.00000
+ 41 -67.30067 1.00000 -67.30067 1.00000
+ 42 -67.30065 1.00000 -67.30065 1.00000
+ 43 -67.30065 1.00000 -67.30065 1.00000
+ 44 -67.30062 1.00000 -67.30062 1.00000
+ 45 -67.29272 1.00000 -67.29272 1.00000
+ 46 -67.29272 1.00000 -67.29272 1.00000
+ 47 -34.35180 1.00000 -34.35180 1.00000
+ 48 -34.33853 1.00000 -34.33853 1.00000
+ 49 -34.33764 1.00000 -34.33764 1.00000
+ 50 -34.33655 1.00000 -34.33655 1.00000
+ 51 -34.33088 1.00000 -34.33088 1.00000
+ 52 -34.33031 1.00000 -34.33031 1.00000
+ 53 -34.32954 1.00000 -34.32954 1.00000
+ 54 -34.32920 1.00000 -34.32920 1.00000
+ 55 -34.32910 1.00000 -34.32910 1.00000
+ 56 -34.32629 1.00000 -34.32629 1.00000
+ 57 -34.32314 1.00000 -34.32314 1.00000
+ 58 -34.32188 1.00000 -34.32188 1.00000
+ 59 -34.32007 1.00000 -34.32007 1.00000
+ 60 -34.31948 1.00000 -34.31948 1.00000
+ 61 -34.31881 1.00000 -34.31881 1.00000
+ 62 -34.31832 1.00000 -34.31832 1.00000
+ 63 -34.31824 1.00000 -34.31824 1.00000
+ 64 -34.31757 1.00000 -34.31757 1.00000
+ 65 -34.31732 1.00000 -34.31732 1.00000
+ 66 -34.31230 1.00000 -34.31230 1.00000
+ 67 -34.31224 1.00000 -34.31224 1.00000
+ 68 -34.31198 1.00000 -34.31198 1.00000
+ 69 -34.31045 1.00000 -34.31045 1.00000
+ 70 -34.30932 1.00000 -34.30932 1.00000
+ 71 -34.30894 1.00000 -34.30894 1.00000
+ 72 -34.30722 1.00000 -34.30722 1.00000
+ 73 -34.30713 1.00000 -34.30713 1.00000
+ 74 -34.30663 1.00000 -34.30663 1.00000
+ 75 -34.30659 1.00000 -34.30659 1.00000
+ 76 -34.30639 1.00000 -34.30639 1.00000
+ 77 -34.30457 1.00000 -34.30457 1.00000
+ 78 -34.30446 1.00000 -34.30446 1.00000
+ 79 -34.30404 1.00000 -34.30404 1.00000
+ 80 -34.30374 1.00000 -34.30374 1.00000
+ 81 -34.30336 1.00000 -34.30336 1.00000
+ 82 -34.30228 1.00000 -34.30228 1.00000
+ 83 -34.30192 1.00000 -34.30192 1.00000
+ 84 -34.29911 1.00000 -34.29911 1.00000
+ 85 -34.29695 1.00000 -34.29695 1.00000
+ 86 -34.29687 1.00000 -34.29687 1.00000
+ 87 -34.29684 1.00000 -34.29684 1.00000
+ 88 -34.29513 1.00000 -34.29513 1.00000
+ 89 -34.29444 1.00000 -34.29444 1.00000
+ 90 -34.29387 1.00000 -34.29387 1.00000
+ 91 -34.29260 1.00000 -34.29260 1.00000
+ 92 -34.29242 1.00000 -34.29242 1.00000
+ 93 -34.29211 1.00000 -34.29211 1.00000
+ 94 -34.29151 1.00000 -34.29151 1.00000
+ 95 -34.29082 1.00000 -34.29082 1.00000
+ 96 -34.29079 1.00000 -34.29079 1.00000
+ 97 -34.29025 1.00000 -34.29025 1.00000
+ 98 -34.28983 1.00000 -34.28983 1.00000
+ 99 -34.28922 1.00000 -34.28922 1.00000
+ 100 -34.28867 1.00000 -34.28867 1.00000
+ 101 -34.28805 1.00000 -34.28805 1.00000
+ 102 -34.28710 1.00000 -34.28710 1.00000
+ 103 -34.28678 1.00000 -34.28678 1.00000
+ 104 -34.28555 1.00000 -34.28555 1.00000
+ 105 -34.28337 1.00000 -34.28337 1.00000
+ 106 -34.28335 1.00000 -34.28335 1.00000
+ 107 -34.28268 1.00000 -34.28268 1.00000
+ 108 -34.28122 1.00000 -34.28122 1.00000
+ 109 -34.27906 1.00000 -34.27906 1.00000
+ 110 -34.27891 1.00000 -34.27891 1.00000
+ 111 -34.27715 1.00000 -34.27715 1.00000
+ 112 -34.27678 1.00000 -34.27678 1.00000
+ 113 -34.27635 1.00000 -34.27635 1.00000
+ 114 -34.27547 1.00000 -34.27547 1.00000
+ 115 -34.27442 1.00000 -34.27442 1.00000
+ 116 -34.27342 1.00000 -34.27342 1.00000
+ 117 -34.27248 1.00000 -34.27248 1.00000
+ 118 -34.27108 1.00000 -34.27108 1.00000
+ 119 -34.26071 1.00000 -34.26071 1.00000
+ 120 -34.25659 1.00000 -34.25659 1.00000
+ 121 -34.25364 1.00000 -34.25364 1.00000
+ 122 -34.25347 1.00000 -34.25347 1.00000
+ 123 -34.25291 1.00000 -34.25291 1.00000
+ 124 -34.25161 1.00000 -34.25161 1.00000
+ 125 -34.25093 1.00000 -34.25093 1.00000
+ 126 -34.24921 1.00000 -34.24921 1.00000
+ 127 -34.24876 1.00000 -34.24876 1.00000
+ 128 -34.24829 1.00000 -34.24829 1.00000
+ 129 -34.24732 1.00000 -34.24732 1.00000
+ 130 -34.24401 1.00000 -34.24401 1.00000
+ 131 -34.24332 1.00000 -34.24332 1.00000
+ 132 -34.24307 1.00000 -34.24307 1.00000
+ 133 -34.24264 1.00000 -34.24264 1.00000
+ 134 -34.23895 1.00000 -34.23895 1.00000
+ 135 -34.23482 1.00000 -34.23482 1.00000
+ 136 -34.23445 1.00000 -34.23445 1.00000
+ 137 -34.23320 1.00000 -34.23320 1.00000
+ 138 -34.23142 1.00000 -34.23142 1.00000
+ 139 -34.23133 1.00000 -34.23133 1.00000
+ 140 -34.23089 1.00000 -34.23089 1.00000
+ 141 -34.22989 1.00000 -34.22989 1.00000
+ 142 -34.22851 1.00000 -34.22851 1.00000
+ 143 -34.22754 1.00000 -34.22754 1.00000
+ 144 -34.22014 1.00000 -34.22014 1.00000
+ 145 -34.21912 1.00000 -34.21912 1.00000
+ 146 -34.21275 1.00000 -34.21275 1.00000
+ 147 -34.21239 1.00000 -34.21239 1.00000
+ 148 -34.21099 1.00000 -34.21099 1.00000
+ 149 -34.21051 1.00000 -34.21051 1.00000
+ 150 -34.21012 1.00000 -34.21012 1.00000
+ 151 -34.20740 1.00000 -34.20740 1.00000
+ 152 -34.20709 1.00000 -34.20709 1.00000
+ 153 -34.20633 1.00000 -34.20633 1.00000
+ 154 -34.20633 1.00000 -34.20633 1.00000
+ 155 -34.20620 1.00000 -34.20620 1.00000
+ 156 -34.20523 1.00000 -34.20523 1.00000
+ 157 -34.20445 1.00000 -34.20445 1.00000
+ 158 -34.20342 1.00000 -34.20342 1.00000
+ 159 -34.20117 1.00000 -34.20117 1.00000
+ 160 -34.19787 1.00000 -34.19787 1.00000
+ 161 -34.19780 1.00000 -34.19780 1.00000
+ 162 -34.19772 1.00000 -34.19772 1.00000
+ 163 -34.19758 1.00000 -34.19758 1.00000
+ 164 -34.19457 1.00000 -34.19457 1.00000
+ 165 -34.19399 1.00000 -34.19399 1.00000
+ 166 -34.18916 1.00000 -34.18916 1.00000
+ 167 -34.18911 1.00000 -34.18911 1.00000
+ 168 -34.18818 1.00000 -34.18818 1.00000
+ 169 -34.18770 1.00000 -34.18770 1.00000
+ 170 -34.08435 1.00000 -34.08435 1.00000
+ 171 -34.08320 1.00000 -34.08320 1.00000
+ 172 -34.08303 1.00000 -34.08303 1.00000
+ 173 -34.08243 1.00000 -34.08243 1.00000
+ 174 -34.08235 1.00000 -34.08235 1.00000
+ 175 -34.08227 1.00000 -34.08227 1.00000
+ 176 -34.08174 1.00000 -34.08174 1.00000
+ 177 -34.08169 1.00000 -34.08169 1.00000
+ 178 -34.07611 1.00000 -34.07611 1.00000
+ 179 -34.07459 1.00000 -34.07459 1.00000
+ 180 -34.07451 1.00000 -34.07451 1.00000
+ 181 -34.07423 1.00000 -34.07423 1.00000
+ 182 -34.06256 1.00000 -34.06256 1.00000
+ 183 -34.06117 1.00000 -34.06117 1.00000
+ 184 -34.06068 1.00000 -34.06068 1.00000
+ 185 -34.05998 1.00000 -34.05998 1.00000
+ 186 -34.05280 1.00000 -34.05280 1.00000
+ 187 -34.05269 1.00000 -34.05269 1.00000
+ 188 -12.68142 1.00000 -12.68142 1.00000
+ 189 -12.09409 1.00000 -12.09409 1.00000
+ 190 -12.09268 1.00000 -12.09268 1.00000
+ 191 -12.02472 1.00000 -12.02472 1.00000
+ 192 -11.99948 1.00000 -11.99948 1.00000
+ 193 -11.97654 1.00000 -11.97654 1.00000
+ 194 -11.96601 1.00000 -11.96601 1.00000
+ 195 -11.93084 1.00000 -11.93084 1.00000
+ 196 -11.89755 1.00000 -11.89755 1.00000
+ 197 -11.84779 1.00000 -11.84779 1.00000
+ 198 -11.80582 1.00000 -11.80582 1.00000
+ 199 -11.79862 1.00000 -11.79862 1.00000
+ 200 -11.70858 1.00000 -11.70858 1.00000
+ 201 -11.60713 1.00000 -11.60713 1.00000
+ 202 -11.59734 1.00000 -11.59734 1.00000
+ 203 -11.59167 1.00000 -11.59167 1.00000
+ 204 -11.53138 1.00000 -11.53138 1.00000
+ 205 -11.47187 1.00000 -11.47187 1.00000
+ 206 -11.43751 1.00000 -11.43751 1.00000
+ 207 -11.40023 1.00000 -11.40023 1.00000
+ 208 -11.38886 1.00000 -11.38886 1.00000
+ 209 -11.38740 1.00000 -11.38740 1.00000
+ 210 -11.37398 1.00000 -11.37398 1.00000
+ 211 -11.37026 1.00000 -11.37026 1.00000
+ 212 -11.34764 1.00000 -11.34764 1.00000
+ 213 -11.30923 1.00000 -11.30923 1.00000
+ 214 -11.28282 1.00000 -11.28282 1.00000
+ 215 -11.27981 1.00000 -11.27981 1.00000
+ 216 -11.27677 1.00000 -11.27677 1.00000
+ 217 -11.26725 1.00000 -11.26725 1.00000
+ 218 -11.26430 1.00000 -11.26430 1.00000
+ 219 -11.25174 1.00000 -11.25174 1.00000
+ 220 -11.24493 1.00000 -11.24493 1.00000
+ 221 -11.22915 1.00000 -11.22915 1.00000
+ 222 -11.22192 1.00000 -11.22192 1.00000
+ 223 -11.21894 1.00000 -11.21894 1.00000
+ 224 -11.20655 1.00000 -11.20655 1.00000
+ 225 -11.20458 1.00000 -11.20458 1.00000
+ 226 -11.18570 1.00000 -11.18570 1.00000
+ 227 -11.18196 1.00000 -11.18196 1.00000
+ 228 -11.16831 1.00000 -11.16831 1.00000
+ 229 -11.15942 1.00000 -11.15942 1.00000
+ 230 -11.05688 1.00000 -11.05688 1.00000
+ 231 -10.92152 1.00000 -10.92152 1.00000
+ 232 -10.90292 1.00000 -10.90292 1.00000
+ 233 -10.88534 1.00000 -10.88534 1.00000
+ 234 -10.84886 1.00000 -10.84886 1.00000
+ 235 -10.84345 1.00000 -10.84345 1.00000
+ 236 0.18051 1.00000 0.18051 1.00000
+ 237 0.18131 1.00000 0.18131 1.00000
+ 238 0.18155 1.00000 0.18155 1.00000
+ 239 0.28900 1.00000 0.28900 1.00000
+ 240 0.73518 1.00000 0.73518 1.00000
+ 241 0.73909 1.00000 0.73909 1.00000
+ 242 0.73928 1.00000 0.73928 1.00000
+ 243 1.00621 1.00000 1.00621 1.00000
+ 244 1.00632 1.00000 1.00632 1.00000
+ 245 1.01594 1.00000 1.01594 1.00000
+ 246 1.01630 1.00000 1.01630 1.00000
+ 247 1.06836 1.00000 1.06836 1.00000
+ 248 1.10841 1.00000 1.10841 1.00000
+ 249 1.20204 1.00000 1.20204 1.00000
+ 250 1.21373 1.00000 1.21373 1.00000
+ 251 1.21891 1.00000 1.21891 1.00000
+ 252 1.24301 1.00000 1.24301 1.00000
+ 253 1.27146 1.00000 1.27146 1.00000
+ 254 1.27735 1.00000 1.27735 1.00000
+ 255 1.28455 1.00000 1.28455 1.00000
+ 256 1.29426 1.00000 1.29426 1.00000
+ 257 1.30685 1.00000 1.30685 1.00000
+ 258 1.33263 1.00000 1.33263 1.00000
+ 259 1.33458 1.00000 1.33458 1.00000
+ 260 1.37817 1.00000 1.37817 1.00000
+ 261 1.38692 1.00000 1.38692 1.00000
+ 262 1.39583 1.00000 1.39583 1.00000
+ 263 1.41168 1.00000 1.41168 1.00000
+ 264 1.42658 1.00000 1.42658 1.00000
+ 265 1.50531 1.00000 1.50531 1.00000
+ 266 1.52640 1.00000 1.52640 1.00000
+ 267 1.55533 1.00000 1.55533 1.00000
+ 268 1.55953 1.00000 1.55953 1.00000
+ 269 1.60805 1.00000 1.60805 1.00000
+ 270 1.70242 1.00000 1.70242 1.00000
+ 271 1.75516 1.00000 1.75516 1.00000
+ 272 1.78821 1.00000 1.78821 1.00000
+ 273 1.79816 1.00000 1.79816 1.00000
+ 274 1.83008 1.00000 1.83008 1.00000
+ 275 1.90505 1.00000 1.90505 1.00000
+ 276 1.94356 1.00000 1.94356 1.00000
+ 277 2.06111 1.00000 2.06111 1.00000
+ 278 2.07088 1.00000 2.07088 1.00000
+ 279 2.09603 1.00000 2.09603 1.00000
+ 280 2.10841 1.00000 2.10841 1.00000
+ 281 2.16291 1.00000 2.16291 1.00000
+ 282 2.17465 1.00000 2.17465 1.00000
+ 283 2.21158 1.00000 2.21158 1.00000
+ 284 2.22742 1.00000 2.22742 1.00000
+ 285 2.23372 1.00000 2.23372 1.00000
+ 286 2.26139 1.00000 2.26139 1.00000
+ 287 2.28823 1.00000 2.28823 1.00000
+ 288 2.36209 1.00000 2.36209 1.00000
+ 289 2.41543 1.00000 2.41543 1.00000
+ 290 2.43861 1.00000 2.43861 1.00000
+ 291 2.52594 1.00000 2.52594 1.00000
+ 292 2.59434 1.00000 2.59434 1.00000
+ 293 2.61613 1.00000 2.61613 1.00000
+ 294 2.63317 1.00000 2.63317 1.00000
+ 295 2.65054 1.00000 2.65054 1.00000
+ 296 2.78697 1.00000 2.78697 1.00000
+ 297 2.89667 1.00000 2.89667 1.00000
+ 298 2.98781 1.00000 2.98781 1.00000
+ 299 2.99717 1.00000 2.99717 1.00000
+ 300 3.02339 1.00000 3.02339 1.00000
+ 301 3.02392 1.00000 3.02392 1.00000
+ 302 3.02579 1.00000 3.02579 1.00000
+ 303 3.02834 1.00000 3.02834 1.00000
+ 304 3.05899 1.00000 3.05899 1.00000
+ 305 3.17426 1.00000 3.17426 1.00000
+ 306 3.17431 1.00000 3.17431 1.00000
+ 307 3.51314 1.00000 3.51314 1.00000
+ 308 3.51489 1.00000 3.51489 1.00000
+ 309 3.54481 1.00000 3.54481 1.00000
+ 310 3.55297 1.00000 3.55297 1.00000
+ 311 3.56943 1.00000 3.56943 1.00000
+ 312 3.57179 1.00000 3.57179 1.00000
+ 313 3.58232 1.00000 3.58232 1.00000
+ 314 3.59614 1.00000 3.59614 1.00000
+ 315 3.60267 1.00000 3.60267 1.00000
+ 316 3.61083 1.00000 3.61083 1.00000
+ 317 3.62975 1.00000 3.62975 1.00000
+ 318 3.68058 1.00000 3.68058 1.00000
+ 319 3.69447 1.00000 3.69447 1.00000
+ 320 3.69509 1.00000 3.69509 1.00000
+ 321 3.70670 1.00000 3.70670 1.00000
+ 322 3.71687 1.00000 3.71687 1.00000
+ 323 3.72836 1.00000 3.72836 1.00000
+ 324 3.75409 1.00000 3.75409 1.00000
+ 325 3.77362 1.00000 3.77362 1.00000
+ 326 3.80207 1.00000 3.80207 1.00000
+ 327 3.80478 1.00000 3.80478 1.00000
+ 328 3.81839 1.00000 3.81839 1.00000
+ 329 3.85399 1.00000 3.85399 1.00000
+ 330 3.86030 1.00000 3.86030 1.00000
+ 331 3.87789 1.00000 3.87789 1.00000
+ 332 3.88073 1.00000 3.88073 1.00000
+ 333 3.88675 1.00000 3.88675 1.00000
+ 334 3.89481 1.00000 3.89481 1.00000
+ 335 3.90665 1.00000 3.90665 1.00000
+ 336 3.90736 1.00000 3.90736 1.00000
+ 337 3.94487 1.00000 3.94487 1.00000
+ 338 3.94995 1.00000 3.94995 1.00000
+ 339 3.96679 0.99999 3.96679 0.99999
+ 340 3.99303 0.99999 3.99303 0.99999
+ 341 4.00312 0.99999 4.00312 0.99999
+ 342 4.00350 0.99999 4.00350 0.99999
+ 343 4.03042 0.99999 4.03042 0.99999
+ 344 4.03409 0.99999 4.03409 0.99999
+ 345 4.06517 0.99998 4.06517 0.99998
+ 346 4.06915 0.99998 4.06915 0.99998
+ 347 4.07425 0.99998 4.07425 0.99998
+ 348 4.09157 0.99998 4.09157 0.99998
+ 349 4.13015 0.99997 4.13015 0.99997
+ 350 4.13403 0.99997 4.13403 0.99997
+ 351 4.13827 0.99997 4.13827 0.99997
+ 352 4.17166 0.99996 4.17166 0.99996
+ 353 4.18568 0.99995 4.18568 0.99995
+ 354 4.18793 0.99995 4.18793 0.99995
+ 355 4.19057 0.99995 4.19057 0.99995
+ 356 4.20388 0.99994 4.20388 0.99994
+ 357 4.20803 0.99994 4.20803 0.99994
+ 358 4.22719 0.99992 4.22719 0.99992
+ 359 4.25758 0.99989 4.25758 0.99989
+ 360 4.27571 0.99987 4.27571 0.99987
+ 361 4.27662 0.99987 4.27662 0.99987
+ 362 4.28637 0.99986 4.28637 0.99986
+ 363 4.30825 0.99982 4.30825 0.99982
+ 364 4.36395 0.99969 4.36395 0.99969
+ 365 4.37716 0.99965 4.37716 0.99965
+ 366 4.44841 0.99929 4.44841 0.99929
+ 367 4.46220 0.99918 4.46220 0.99918
+ 368 4.48052 0.99902 4.48052 0.99902
+ 369 4.52019 0.99854 4.52019 0.99854
+ 370 4.56060 0.99781 4.56060 0.99781
+ 371 4.60472 0.99661 4.60472 0.99661
+ 372 4.61092 0.99639 4.61092 0.99639
+ 373 4.61314 0.99631 4.61314 0.99631
+ 374 4.64582 0.99489 4.64582 0.99489
+ 375 4.86595 0.95564 4.86595 0.95564
+ 376 4.91372 0.93036 4.91372 0.93036
+ 377 4.97067 0.88317 4.97067 0.88317
+ 378 4.97307 0.88067 4.97307 0.88067
+ 379 4.97915 0.87413 4.97915 0.87413
+ 380 9.69607 0.00000 9.69607 0.00000
+ 381 12.10465 0.00000 12.10465 0.00000
+ 382 12.12847 0.00000 12.12847 0.00000
+ 383 12.71878 0.00000 12.71878 0.00000
+ 384 12.72308 0.00000 12.72308 0.00000
+ 385 12.81260 0.00000 12.81260 0.00000
+ 386 12.83014 0.00000 12.83014 0.00000
+ 387 12.84424 0.00000 12.84424 0.00000
+ 388 12.85702 0.00000 12.85702 0.00000
+ 389 12.93323 0.00000 12.93323 0.00000
+ 390 12.93860 0.00000 12.93860 0.00000
+ 391 12.95251 0.00000 12.95251 0.00000
+ 392 13.00568 0.00000 13.00568 0.00000
+ 393 13.30026 0.00000 13.30026 0.00000
+ 394 13.34246 0.00000 13.34246 0.00000
+ 395 13.36827 0.00000 13.36827 0.00000
+ 396 13.46944 0.00000 13.46944 0.00000
+ 397 14.10140 0.00000 14.10140 0.00000
+ 398 14.14028 0.00000 14.14028 0.00000
+ 399 14.14062 0.00000 14.14062 0.00000
+ 400 14.15385 0.00000 14.15385 0.00000
+ 401 14.16089 0.00000 14.16089 0.00000
+ 402 14.18401 0.00000 14.18401 0.00000
+ 403 14.22569 0.00000 14.22569 0.00000
+ 404 14.71716 0.00000 14.71716 0.00000
+ 405 14.74512 0.00000 14.74512 0.00000
+ 406 14.75999 0.00000 14.75999 0.00000
+ 407 14.76311 0.00000 14.76311 0.00000
+ 408 14.76526 0.00000 14.76526 0.00000
+ 409 14.77330 0.00000 14.77330 0.00000
+ 410 14.97276 0.00000 14.97276 0.00000
+ 411 14.98067 0.00000 14.98067 0.00000
+ 412 15.09006 0.00000 15.09006 0.00000
+ 413 15.10034 0.00000 15.10034 0.00000
+ 414 15.11069 0.00000 15.11069 0.00000
+ 415 15.13364 0.00000 15.13364 0.00000
+ 416 15.15150 0.00000 15.15150 0.00000
+ 417 15.36861 0.00000 15.36861 0.00000
+ 418 15.39528 0.00000 15.39528 0.00000
+ 419 15.47213 0.00000 15.47213 0.00000
+ 420 15.48760 0.00000 15.48760 0.00000
+ 421 15.50532 0.00000 15.50532 0.00000
+ 422 15.52538 0.00000 15.52538 0.00000
+ 423 15.57099 0.00000 15.57099 0.00000
+ 424 15.60319 0.00000 15.60319 0.00000
+ 425 15.60593 0.00000 15.60593 0.00000
+ 426 15.62114 0.00000 15.62114 0.00000
+ 427 15.64052 0.00000 15.64052 0.00000
+ 428 15.69988 0.00000 15.69988 0.00000
+ 429 15.71083 0.00000 15.71083 0.00000
+ 430 15.71681 0.00000 15.71681 0.00000
+ 431 16.09323 0.00000 16.09323 0.00000
+ 432 16.12392 0.00000 16.12392 0.00000
+ 433 16.14454 0.00000 16.14454 0.00000
+ 434 16.18794 0.00000 16.18794 0.00000
+ 435 16.22597 0.00000 16.22597 0.00000
+ 436 16.26288 0.00000 16.26288 0.00000
+ 437 16.27463 0.00000 16.27463 0.00000
+ 438 16.30431 0.00000 16.30431 0.00000
+ 439 16.51736 0.00000 16.51736 0.00000
+ 440 16.56071 0.00000 16.56071 0.00000
+ 441 16.59385 0.00000 16.59385 0.00000
+ 442 16.60938 0.00000 16.60938 0.00000
+ 443 16.62893 0.00000 16.62893 0.00000
+ 444 16.63612 0.00000 16.63612 0.00000
+ 445 16.67684 0.00000 16.67684 0.00000
+ 446 16.68293 0.00000 16.68293 0.00000
+ 447 16.68851 0.00000 16.68851 0.00000
+ 448 16.70351 0.00000 16.70351 0.00000
+ 449 16.72991 0.00000 16.72991 0.00000
+ 450 16.73569 0.00000 16.73569 0.00000
+ 451 16.78198 0.00000 16.78198 0.00000
+ 452 16.81788 0.00000 16.81788 0.00000
+ 453 17.03131 0.00000 17.03131 0.00000
+ 454 17.04636 0.00000 17.04636 0.00000
+ 455 17.04649 0.00000 17.04649 0.00000
+ 456 17.06190 0.00000 17.06190 0.00000
+ 457 17.11084 0.00000 17.11084 0.00000
+ 458 17.16916 0.00000 17.16916 0.00000
+ 459 17.22109 0.00000 17.22109 0.00000
+
+Fermi level: 5.17295
+
+Gap: 4.717 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00800 0.03444 -0.00954
+ 1 Mg 0.03831 0.00648 -0.02115
+ 2 Mg 0.02063 -0.02960 -0.00627
+ 3 Mg -0.03453 -0.00584 0.01906
+ 4 Mg 0.00760 0.04124 -0.03373
+ 5 Mg 0.03203 0.01990 0.03781
+ 6 Mg -0.03294 0.00789 -0.02046
+ 7 Mg 0.00042 0.00007 -0.00023
+ 8 Mg 0.00000 -0.00000 -0.00000
+ 9 Mg -0.32594 -0.22523 -0.06956
+ 10 Mg -0.01025 -0.01622 -0.04984
+ 11 Mg -0.05398 0.00802 -0.00454
+ 12 Mg -0.00652 -0.00110 0.00360
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.16326 0.30313 -0.20293
+ 15 Mg -0.04473 0.02519 0.01776
+ 16 Mg -0.16247 0.14267 0.33919
+ 17 Mg -0.00248 0.01304 -0.03727
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.00248 -0.01304 0.03727
+ 20 Mg -0.01067 -0.02096 -0.02574
+ 21 Mg -0.03068 -0.03794 0.02387
+ 22 Mg 0.04219 -0.03282 0.00625
+ 23 Mg 0.02120 0.02073 -0.04604
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg -0.02120 -0.02073 0.04604
+ 26 Mg -0.04219 0.03282 -0.00625
+ 27 Mg 0.03068 0.03794 -0.02387
+ 28 Mg 0.01067 0.02096 0.02574
+ 29 Mg -0.00042 -0.00007 0.00023
+ 30 Mg 0.03294 -0.00789 0.02046
+ 31 Mg 0.16247 -0.14267 -0.33919
+ 32 Mg 0.04473 -0.02519 -0.01776
+ 33 Mg 0.16326 -0.30313 0.20293
+ 34 Mg 0.00652 0.00110 -0.00360
+ 35 Mg 0.05398 -0.00802 0.00454
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.01025 0.01622 0.04984
+ 38 Mg 0.32594 0.22523 0.06956
+ 39 Mg -0.03831 -0.00648 0.02115
+ 40 Mg -0.00000 0.00000 0.00000
+ 41 Mg -0.03203 -0.01990 -0.03781
+ 42 Mg -0.00760 -0.04124 0.03373
+ 43 Mg 0.03453 0.00584 -0.01906
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.02063 0.02960 0.00627
+ 46 Mg -0.00800 -0.03444 0.00954
+ 47 O 0.00016 -0.03277 0.01951
+ 48 O 0.00913 0.02088 0.03126
+ 49 O -0.02079 0.01774 0.04474
+ 50 O -0.00213 -0.00699 0.00136
+ 51 O -0.00913 -0.02088 -0.03126
+ 52 O 0.01716 -0.02584 -0.01085
+ 53 O -0.00016 0.03277 -0.01951
+ 54 O 0.09616 0.12948 -0.14045
+ 55 O 0.01102 0.03060 -0.00470
+ 56 O 0.00213 0.00699 -0.00136
+ 57 O -0.00754 0.02695 0.00885
+ 58 O 0.02079 -0.01774 -0.04474
+ 59 O 0.00188 -0.01892 -0.03631
+ 60 O -0.00426 -0.02895 -0.00233
+ 61 O -0.11177 -0.02912 -0.21137
+ 62 O -0.09823 0.04628 0.14624
+ 63 O 0.19721 -0.07990 -0.02151
+ 64 O -0.02439 0.02868 -0.00613
+ 65 O 0.07592 -0.13789 0.09530
+ 66 O -0.15848 -0.08967 -0.00453
+ 67 O -0.01079 0.02072 -0.01320
+ 68 O -0.01015 0.02456 -0.02033
+ 69 O 0.02621 0.02367 0.02080
+ 70 O -0.04294 -0.02851 -0.00956
+ 71 O -0.00951 -0.21628 -0.08344
+ 72 O 0.01798 -0.02323 0.01600
+ 73 O -0.01603 -0.02205 -0.02745
+ 74 O 0.15848 0.08967 0.00453
+ 75 O -0.07592 0.13789 -0.09530
+ 76 O -0.19721 0.07990 0.02151
+ 77 O 0.09823 -0.04628 -0.14624
+ 78 O 0.11177 0.02912 0.21137
+ 79 O -0.00396 0.00596 0.00201
+ 80 O -0.01798 0.02323 -0.01600
+ 81 O 0.00951 0.21628 0.08344
+ 82 O -0.02621 -0.02367 -0.02080
+ 83 O 0.01015 -0.02456 0.02033
+ 84 O 0.01079 -0.02072 0.01320
+ 85 O -0.01102 -0.03060 0.00470
+ 86 O -0.09616 -0.12948 0.14045
+ 87 O 0.01603 0.02205 0.02745
+ 88 O -0.01716 0.02584 0.01085
+ 89 O 0.00426 0.02895 0.00233
+ 90 O -0.00188 0.01892 0.03631
+ 91 O 0.00396 -0.00596 -0.00201
+ 92 O 0.00754 -0.02695 -0.00885
+ 93 O 0.02439 -0.02868 0.00613
+ 94 O 0.04294 0.02851 0.00956
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.305417 0.067392 7.817521 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.639337 -2.182610 7.128376 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.184758 5.274400 7.818979 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.430472 2.893106 7.092513 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.862221 0.140417 7.797297 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715744 0.572876 6.383268 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.640070 -2.182069 7.128614 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000004 -1.736480 5.671321 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.001608 5.209897 7.798711 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.574083 5.647935 6.382367 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.714555 2.899944 7.091920 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855412 3.328371 5.670945 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.423937 0.579670 6.379683 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.854301 1.010083 4.956283 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.713413 1.446135 3.545497 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136274 -1.760133 5.750579 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000306 -0.844588 2.756406 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.592707 5.697661 6.441032 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003448 6.080827 4.967620 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.565676 6.517571 3.540525 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280120 3.333603 5.675593 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855733 4.191147 2.831391 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.990062 1.007180 4.966460 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420939 1.443924 3.539365 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.831680 1.827090 2.065953 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136576 -0.868241 2.835664 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.496510 -0.422653 1.378370 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.137800 6.078616 4.961488 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.570085 6.514668 3.550701 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.000449 6.945081 2.127302 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279798 4.196380 2.836040 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.709831 4.624807 1.415065 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.998470 1.876816 2.124618 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.425995 2.314854 0.708274 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.775917 -0.422111 1.378609 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140131 6.951875 2.123716 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.562165 7.384334 0.709688 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.854858 4.631645 1.414471 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.609144 2.250351 0.688006 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.729804 7.457359 0.689464 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281507 -0.140915 4.598448 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280108 7.671413 3.889197 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420850 4.912315 4.599657 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136552 2.605723 3.898785 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855721 -0.146662 4.617788 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839011 0.288854 3.195160 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857120 7.665666 3.908537 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.840986 8.095225 2.491520 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.271286 8.535053 1.068799 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712166 4.919028 4.608200 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.990536 5.352316 3.190946 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003537 2.612436 3.907327 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.696077 3.048079 2.485092 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.134360 3.474058 1.064953 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.718350 0.290830 3.201705 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.907329 0.764558 1.874453 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.834219 1.162231 0.356475 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721535 8.101538 2.484984 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.806321 8.445120 1.125192 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.612379 6.300541 8.133748 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.855932 5.354369 3.189889 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.717220 5.778499 1.776889 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.987403 6.210775 0.358335 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571432 3.046490 2.489714 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000069 3.485992 1.067238 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.559490 1.309795 8.155560 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.288938 0.722944 1.777666 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.812008 1.224210 0.373236 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.230708 -0.920369 7.381793 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.409833 6.362520 8.150510 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.331715 6.760193 6.632532 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.706037 7.233921 5.305280 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424834 5.787340 1.772307 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.864897 6.214956 0.351425 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424456 4.038758 7.439747 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.563016 1.313975 8.148650 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141607 1.746252 6.730096 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568454 2.170382 5.317096 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.846899 -1.010302 7.438186 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.416600 -0.570474 6.015464 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.864551 6.801807 6.729318 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.414625 7.235897 5.311824 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.709973 4.050692 7.442032 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.271691 4.476672 6.021893 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000447 1.737411 6.734678 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.566150 2.172435 5.316038 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.702851 -0.576787 6.022001 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.852954 4.478261 6.017270 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 15:59:24 -479.040440 -3.13 -0.0000
+iter: 2 15:59:31 -479.039789 -4.11 -3.30 -0.0000
+iter: 3 15:59:39 -479.036989c -4.36 -3.33 +0.0000
+iter: 4 15:59:46 -479.036773c -5.43 -3.61 +0.0000
+iter: 5 15:59:54 -479.036028c -4.85 -3.63 +0.0000
+iter: 6 16:00:01 -479.036115c -5.48 -4.14c +0.0000
+iter: 7 16:00:08 -479.036077c -6.31 -4.11c +0.0000
+iter: 8 16:00:15 -479.036076c -6.89 -4.32c +0.0000
+iter: 9 16:00:22 -479.036045c -6.56 -4.41c +0.0000
+iter: 10 16:00:30 -479.036052c -7.04 -4.92c +0.0000
+iter: 11 16:00:36 -479.036052c -8.17c -4.92c +0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +242.780163
+Potential: -44.748035
+External: +0.000000
+XC: -669.538454
+Entropy (-ST): -0.341163
+Local: -7.359145
+SIC: +0.000000
+--------------------------
+Free energy: -479.206634
+Extrapolated: -479.036052
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.55573 1.00000 -67.55573 1.00000
+ 1 -67.55438 1.00000 -67.55438 1.00000
+ 2 -67.55353 1.00000 -67.55353 1.00000
+ 3 -67.55229 1.00000 -67.55229 1.00000
+ 4 -67.54033 1.00000 -67.54033 1.00000
+ 5 -67.54024 1.00000 -67.54024 1.00000
+ 6 -67.53864 1.00000 -67.53864 1.00000
+ 7 -67.53862 1.00000 -67.53862 1.00000
+ 8 -67.53156 1.00000 -67.53156 1.00000
+ 9 -67.53140 1.00000 -67.53140 1.00000
+ 10 -67.52985 1.00000 -67.52985 1.00000
+ 11 -67.52980 1.00000 -67.52980 1.00000
+ 12 -67.52777 1.00000 -67.52777 1.00000
+ 13 -67.52770 1.00000 -67.52770 1.00000
+ 14 -67.52668 1.00000 -67.52668 1.00000
+ 15 -67.52663 1.00000 -67.52663 1.00000
+ 16 -67.52603 1.00000 -67.52603 1.00000
+ 17 -67.52599 1.00000 -67.52599 1.00000
+ 18 -67.52579 1.00000 -67.52579 1.00000
+ 19 -67.52496 1.00000 -67.52496 1.00000
+ 20 -67.52494 1.00000 -67.52494 1.00000
+ 21 -67.50745 1.00000 -67.50745 1.00000
+ 22 -67.49990 1.00000 -67.49990 1.00000
+ 23 -67.49986 1.00000 -67.49986 1.00000
+ 24 -67.48277 1.00000 -67.48277 1.00000
+ 25 -67.47829 1.00000 -67.47829 1.00000
+ 26 -67.47828 1.00000 -67.47828 1.00000
+ 27 -67.44774 1.00000 -67.44774 1.00000
+ 28 -67.44766 1.00000 -67.44766 1.00000
+ 29 -67.44055 1.00000 -67.44055 1.00000
+ 30 -67.44051 1.00000 -67.44051 1.00000
+ 31 -67.43879 1.00000 -67.43879 1.00000
+ 32 -67.43857 1.00000 -67.43857 1.00000
+ 33 -67.43109 1.00000 -67.43109 1.00000
+ 34 -67.43066 1.00000 -67.43066 1.00000
+ 35 -67.42919 1.00000 -67.42919 1.00000
+ 36 -67.42865 1.00000 -67.42865 1.00000
+ 37 -67.42562 1.00000 -67.42562 1.00000
+ 38 -67.42541 1.00000 -67.42541 1.00000
+ 39 -67.40230 1.00000 -67.40230 1.00000
+ 40 -67.40228 1.00000 -67.40228 1.00000
+ 41 -67.27941 1.00000 -67.27941 1.00000
+ 42 -67.27939 1.00000 -67.27939 1.00000
+ 43 -67.27939 1.00000 -67.27939 1.00000
+ 44 -67.27936 1.00000 -67.27936 1.00000
+ 45 -67.26859 1.00000 -67.26859 1.00000
+ 46 -67.26859 1.00000 -67.26859 1.00000
+ 47 -34.36739 1.00000 -34.36739 1.00000
+ 48 -34.35450 1.00000 -34.35450 1.00000
+ 49 -34.35224 1.00000 -34.35224 1.00000
+ 50 -34.35031 1.00000 -34.35031 1.00000
+ 51 -34.34648 1.00000 -34.34648 1.00000
+ 52 -34.34647 1.00000 -34.34647 1.00000
+ 53 -34.34176 1.00000 -34.34176 1.00000
+ 54 -34.34083 1.00000 -34.34083 1.00000
+ 55 -34.33880 1.00000 -34.33880 1.00000
+ 56 -34.33847 1.00000 -34.33847 1.00000
+ 57 -34.33742 1.00000 -34.33742 1.00000
+ 58 -34.33518 1.00000 -34.33518 1.00000
+ 59 -34.33457 1.00000 -34.33457 1.00000
+ 60 -34.33247 1.00000 -34.33247 1.00000
+ 61 -34.33077 1.00000 -34.33077 1.00000
+ 62 -34.33016 1.00000 -34.33016 1.00000
+ 63 -34.32950 1.00000 -34.32950 1.00000
+ 64 -34.32848 1.00000 -34.32848 1.00000
+ 65 -34.32687 1.00000 -34.32687 1.00000
+ 66 -34.32181 1.00000 -34.32181 1.00000
+ 67 -34.32005 1.00000 -34.32005 1.00000
+ 68 -34.31920 1.00000 -34.31920 1.00000
+ 69 -34.31848 1.00000 -34.31848 1.00000
+ 70 -34.31845 1.00000 -34.31845 1.00000
+ 71 -34.31776 1.00000 -34.31776 1.00000
+ 72 -34.31771 1.00000 -34.31771 1.00000
+ 73 -34.31556 1.00000 -34.31556 1.00000
+ 74 -34.31485 1.00000 -34.31485 1.00000
+ 75 -34.31464 1.00000 -34.31464 1.00000
+ 76 -34.31224 1.00000 -34.31224 1.00000
+ 77 -34.31127 1.00000 -34.31127 1.00000
+ 78 -34.31102 1.00000 -34.31102 1.00000
+ 79 -34.31036 1.00000 -34.31036 1.00000
+ 80 -34.30983 1.00000 -34.30983 1.00000
+ 81 -34.30932 1.00000 -34.30932 1.00000
+ 82 -34.30845 1.00000 -34.30845 1.00000
+ 83 -34.30796 1.00000 -34.30796 1.00000
+ 84 -34.30545 1.00000 -34.30545 1.00000
+ 85 -34.30534 1.00000 -34.30534 1.00000
+ 86 -34.30511 1.00000 -34.30511 1.00000
+ 87 -34.30499 1.00000 -34.30499 1.00000
+ 88 -34.30179 1.00000 -34.30179 1.00000
+ 89 -34.30171 1.00000 -34.30171 1.00000
+ 90 -34.30138 1.00000 -34.30138 1.00000
+ 91 -34.30090 1.00000 -34.30090 1.00000
+ 92 -34.30051 1.00000 -34.30051 1.00000
+ 93 -34.30005 1.00000 -34.30005 1.00000
+ 94 -34.29941 1.00000 -34.29941 1.00000
+ 95 -34.29887 1.00000 -34.29887 1.00000
+ 96 -34.29841 1.00000 -34.29841 1.00000
+ 97 -34.29827 1.00000 -34.29827 1.00000
+ 98 -34.29788 1.00000 -34.29788 1.00000
+ 99 -34.29722 1.00000 -34.29722 1.00000
+ 100 -34.29672 1.00000 -34.29672 1.00000
+ 101 -34.29505 1.00000 -34.29505 1.00000
+ 102 -34.29447 1.00000 -34.29447 1.00000
+ 103 -34.29165 1.00000 -34.29165 1.00000
+ 104 -34.29162 1.00000 -34.29162 1.00000
+ 105 -34.28989 1.00000 -34.28989 1.00000
+ 106 -34.28851 1.00000 -34.28851 1.00000
+ 107 -34.28620 1.00000 -34.28620 1.00000
+ 108 -34.28513 1.00000 -34.28513 1.00000
+ 109 -34.28414 1.00000 -34.28414 1.00000
+ 110 -34.28332 1.00000 -34.28332 1.00000
+ 111 -34.28165 1.00000 -34.28165 1.00000
+ 112 -34.27914 1.00000 -34.27914 1.00000
+ 113 -34.27838 1.00000 -34.27838 1.00000
+ 114 -34.27521 1.00000 -34.27521 1.00000
+ 115 -34.27269 1.00000 -34.27269 1.00000
+ 116 -34.27049 1.00000 -34.27049 1.00000
+ 117 -34.26900 1.00000 -34.26900 1.00000
+ 118 -34.26736 1.00000 -34.26736 1.00000
+ 119 -34.25665 1.00000 -34.25665 1.00000
+ 120 -34.25502 1.00000 -34.25502 1.00000
+ 121 -34.25363 1.00000 -34.25363 1.00000
+ 122 -34.25306 1.00000 -34.25306 1.00000
+ 123 -34.25173 1.00000 -34.25173 1.00000
+ 124 -34.25036 1.00000 -34.25036 1.00000
+ 125 -34.25002 1.00000 -34.25002 1.00000
+ 126 -34.24970 1.00000 -34.24970 1.00000
+ 127 -34.24864 1.00000 -34.24864 1.00000
+ 128 -34.24619 1.00000 -34.24619 1.00000
+ 129 -34.24507 1.00000 -34.24507 1.00000
+ 130 -34.24437 1.00000 -34.24437 1.00000
+ 131 -34.24076 1.00000 -34.24076 1.00000
+ 132 -34.23515 1.00000 -34.23515 1.00000
+ 133 -34.23505 1.00000 -34.23505 1.00000
+ 134 -34.22978 1.00000 -34.22978 1.00000
+ 135 -34.22656 1.00000 -34.22656 1.00000
+ 136 -34.22560 1.00000 -34.22560 1.00000
+ 137 -34.22406 1.00000 -34.22406 1.00000
+ 138 -34.22356 1.00000 -34.22356 1.00000
+ 139 -34.22210 1.00000 -34.22210 1.00000
+ 140 -34.21968 1.00000 -34.21968 1.00000
+ 141 -34.21776 1.00000 -34.21776 1.00000
+ 142 -34.21663 1.00000 -34.21663 1.00000
+ 143 -34.21477 1.00000 -34.21477 1.00000
+ 144 -34.20832 1.00000 -34.20832 1.00000
+ 145 -34.20778 1.00000 -34.20778 1.00000
+ 146 -34.20304 1.00000 -34.20304 1.00000
+ 147 -34.20183 1.00000 -34.20183 1.00000
+ 148 -34.20023 1.00000 -34.20023 1.00000
+ 149 -34.19947 1.00000 -34.19947 1.00000
+ 150 -34.19870 1.00000 -34.19870 1.00000
+ 151 -34.19769 1.00000 -34.19769 1.00000
+ 152 -34.19577 1.00000 -34.19577 1.00000
+ 153 -34.19510 1.00000 -34.19510 1.00000
+ 154 -34.19505 1.00000 -34.19505 1.00000
+ 155 -34.19411 1.00000 -34.19411 1.00000
+ 156 -34.19296 1.00000 -34.19296 1.00000
+ 157 -34.19161 1.00000 -34.19161 1.00000
+ 158 -34.18971 1.00000 -34.18971 1.00000
+ 159 -34.18864 1.00000 -34.18864 1.00000
+ 160 -34.18360 1.00000 -34.18360 1.00000
+ 161 -34.18258 1.00000 -34.18258 1.00000
+ 162 -34.18230 1.00000 -34.18230 1.00000
+ 163 -34.17940 1.00000 -34.17940 1.00000
+ 164 -34.17664 1.00000 -34.17664 1.00000
+ 165 -34.17602 1.00000 -34.17602 1.00000
+ 166 -34.17023 1.00000 -34.17023 1.00000
+ 167 -34.16996 1.00000 -34.16996 1.00000
+ 168 -34.16985 1.00000 -34.16985 1.00000
+ 169 -34.16979 1.00000 -34.16979 1.00000
+ 170 -34.06361 1.00000 -34.06361 1.00000
+ 171 -34.06251 1.00000 -34.06251 1.00000
+ 172 -34.06247 1.00000 -34.06247 1.00000
+ 173 -34.06184 1.00000 -34.06184 1.00000
+ 174 -34.06175 1.00000 -34.06175 1.00000
+ 175 -34.06168 1.00000 -34.06168 1.00000
+ 176 -34.06127 1.00000 -34.06127 1.00000
+ 177 -34.06126 1.00000 -34.06126 1.00000
+ 178 -34.05262 1.00000 -34.05262 1.00000
+ 179 -34.05127 1.00000 -34.05127 1.00000
+ 180 -34.05120 1.00000 -34.05120 1.00000
+ 181 -34.05081 1.00000 -34.05081 1.00000
+ 182 -34.04096 1.00000 -34.04096 1.00000
+ 183 -34.03978 1.00000 -34.03978 1.00000
+ 184 -34.03929 1.00000 -34.03929 1.00000
+ 185 -34.03861 1.00000 -34.03861 1.00000
+ 186 -34.02857 1.00000 -34.02857 1.00000
+ 187 -34.02850 1.00000 -34.02850 1.00000
+ 188 -12.68309 1.00000 -12.68309 1.00000
+ 189 -12.09686 1.00000 -12.09686 1.00000
+ 190 -12.08563 1.00000 -12.08563 1.00000
+ 191 -12.02839 1.00000 -12.02839 1.00000
+ 192 -12.00237 1.00000 -12.00237 1.00000
+ 193 -11.97982 1.00000 -11.97982 1.00000
+ 194 -11.96783 1.00000 -11.96783 1.00000
+ 195 -11.93407 1.00000 -11.93407 1.00000
+ 196 -11.89871 1.00000 -11.89871 1.00000
+ 197 -11.84552 1.00000 -11.84552 1.00000
+ 198 -11.80487 1.00000 -11.80487 1.00000
+ 199 -11.79868 1.00000 -11.79868 1.00000
+ 200 -11.70694 1.00000 -11.70694 1.00000
+ 201 -11.61244 1.00000 -11.61244 1.00000
+ 202 -11.59552 1.00000 -11.59552 1.00000
+ 203 -11.58783 1.00000 -11.58783 1.00000
+ 204 -11.53922 1.00000 -11.53922 1.00000
+ 205 -11.47472 1.00000 -11.47472 1.00000
+ 206 -11.43570 1.00000 -11.43570 1.00000
+ 207 -11.40944 1.00000 -11.40944 1.00000
+ 208 -11.39147 1.00000 -11.39147 1.00000
+ 209 -11.38389 1.00000 -11.38389 1.00000
+ 210 -11.37698 1.00000 -11.37698 1.00000
+ 211 -11.37281 1.00000 -11.37281 1.00000
+ 212 -11.34451 1.00000 -11.34451 1.00000
+ 213 -11.30652 1.00000 -11.30652 1.00000
+ 214 -11.29014 1.00000 -11.29014 1.00000
+ 215 -11.28316 1.00000 -11.28316 1.00000
+ 216 -11.27257 1.00000 -11.27257 1.00000
+ 217 -11.26817 1.00000 -11.26817 1.00000
+ 218 -11.26053 1.00000 -11.26053 1.00000
+ 219 -11.24580 1.00000 -11.24580 1.00000
+ 220 -11.24479 1.00000 -11.24479 1.00000
+ 221 -11.23885 1.00000 -11.23885 1.00000
+ 222 -11.22471 1.00000 -11.22471 1.00000
+ 223 -11.20972 1.00000 -11.20972 1.00000
+ 224 -11.20479 1.00000 -11.20479 1.00000
+ 225 -11.19460 1.00000 -11.19460 1.00000
+ 226 -11.18166 1.00000 -11.18166 1.00000
+ 227 -11.17495 1.00000 -11.17495 1.00000
+ 228 -11.15635 1.00000 -11.15635 1.00000
+ 229 -11.14730 1.00000 -11.14730 1.00000
+ 230 -11.05630 1.00000 -11.05630 1.00000
+ 231 -10.92815 1.00000 -10.92815 1.00000
+ 232 -10.90815 1.00000 -10.90815 1.00000
+ 233 -10.89159 1.00000 -10.89159 1.00000
+ 234 -10.86080 1.00000 -10.86080 1.00000
+ 235 -10.85624 1.00000 -10.85624 1.00000
+ 236 0.17996 1.00000 0.17996 1.00000
+ 237 0.18057 1.00000 0.18057 1.00000
+ 238 0.18074 1.00000 0.18074 1.00000
+ 239 0.29067 1.00000 0.29067 1.00000
+ 240 0.73260 1.00000 0.73260 1.00000
+ 241 0.73728 1.00000 0.73728 1.00000
+ 242 0.73736 1.00000 0.73736 1.00000
+ 243 1.00856 1.00000 1.00856 1.00000
+ 244 1.00878 1.00000 1.00878 1.00000
+ 245 1.01886 1.00000 1.01886 1.00000
+ 246 1.01899 1.00000 1.01899 1.00000
+ 247 1.07256 1.00000 1.07256 1.00000
+ 248 1.11586 1.00000 1.11586 1.00000
+ 249 1.19663 1.00000 1.19663 1.00000
+ 250 1.21415 1.00000 1.21415 1.00000
+ 251 1.21673 1.00000 1.21673 1.00000
+ 252 1.24421 1.00000 1.24421 1.00000
+ 253 1.26674 1.00000 1.26674 1.00000
+ 254 1.27947 1.00000 1.27947 1.00000
+ 255 1.28511 1.00000 1.28511 1.00000
+ 256 1.29600 1.00000 1.29600 1.00000
+ 257 1.30190 1.00000 1.30190 1.00000
+ 258 1.32854 1.00000 1.32854 1.00000
+ 259 1.33580 1.00000 1.33580 1.00000
+ 260 1.37536 1.00000 1.37536 1.00000
+ 261 1.39007 1.00000 1.39007 1.00000
+ 262 1.39062 1.00000 1.39062 1.00000
+ 263 1.40656 1.00000 1.40656 1.00000
+ 264 1.42715 1.00000 1.42715 1.00000
+ 265 1.50684 1.00000 1.50684 1.00000
+ 266 1.52791 1.00000 1.52791 1.00000
+ 267 1.55471 1.00000 1.55471 1.00000
+ 268 1.56331 1.00000 1.56331 1.00000
+ 269 1.60358 1.00000 1.60358 1.00000
+ 270 1.71113 1.00000 1.71113 1.00000
+ 271 1.75610 1.00000 1.75610 1.00000
+ 272 1.79310 1.00000 1.79310 1.00000
+ 273 1.80240 1.00000 1.80240 1.00000
+ 274 1.82577 1.00000 1.82577 1.00000
+ 275 1.90296 1.00000 1.90296 1.00000
+ 276 1.94598 1.00000 1.94598 1.00000
+ 277 2.05922 1.00000 2.05922 1.00000
+ 278 2.07417 1.00000 2.07417 1.00000
+ 279 2.09776 1.00000 2.09776 1.00000
+ 280 2.11369 1.00000 2.11369 1.00000
+ 281 2.16371 1.00000 2.16371 1.00000
+ 282 2.17155 1.00000 2.17155 1.00000
+ 283 2.21298 1.00000 2.21298 1.00000
+ 284 2.23092 1.00000 2.23092 1.00000
+ 285 2.23320 1.00000 2.23320 1.00000
+ 286 2.26276 1.00000 2.26276 1.00000
+ 287 2.29025 1.00000 2.29025 1.00000
+ 288 2.36366 1.00000 2.36366 1.00000
+ 289 2.41345 1.00000 2.41345 1.00000
+ 290 2.43710 1.00000 2.43710 1.00000
+ 291 2.52720 1.00000 2.52720 1.00000
+ 292 2.59217 1.00000 2.59217 1.00000
+ 293 2.59930 1.00000 2.59930 1.00000
+ 294 2.63282 1.00000 2.63282 1.00000
+ 295 2.65178 1.00000 2.65178 1.00000
+ 296 2.78841 1.00000 2.78841 1.00000
+ 297 2.89170 1.00000 2.89170 1.00000
+ 298 2.98900 1.00000 2.98900 1.00000
+ 299 2.99495 1.00000 2.99495 1.00000
+ 300 3.01881 1.00000 3.01881 1.00000
+ 301 3.01991 1.00000 3.01991 1.00000
+ 302 3.02180 1.00000 3.02180 1.00000
+ 303 3.02874 1.00000 3.02874 1.00000
+ 304 3.06264 1.00000 3.06264 1.00000
+ 305 3.17250 1.00000 3.17250 1.00000
+ 306 3.17820 1.00000 3.17820 1.00000
+ 307 3.51021 1.00000 3.51021 1.00000
+ 308 3.51346 1.00000 3.51346 1.00000
+ 309 3.54042 1.00000 3.54042 1.00000
+ 310 3.55108 1.00000 3.55108 1.00000
+ 311 3.57117 1.00000 3.57117 1.00000
+ 312 3.57390 1.00000 3.57390 1.00000
+ 313 3.58365 1.00000 3.58365 1.00000
+ 314 3.59528 1.00000 3.59528 1.00000
+ 315 3.59854 1.00000 3.59854 1.00000
+ 316 3.61012 1.00000 3.61012 1.00000
+ 317 3.62740 1.00000 3.62740 1.00000
+ 318 3.68065 1.00000 3.68065 1.00000
+ 319 3.68923 1.00000 3.68923 1.00000
+ 320 3.69719 1.00000 3.69719 1.00000
+ 321 3.70329 1.00000 3.70329 1.00000
+ 322 3.71645 1.00000 3.71645 1.00000
+ 323 3.72396 1.00000 3.72396 1.00000
+ 324 3.75438 1.00000 3.75438 1.00000
+ 325 3.77460 1.00000 3.77460 1.00000
+ 326 3.80226 1.00000 3.80226 1.00000
+ 327 3.80372 1.00000 3.80372 1.00000
+ 328 3.81950 1.00000 3.81950 1.00000
+ 329 3.85572 1.00000 3.85572 1.00000
+ 330 3.86094 1.00000 3.86094 1.00000
+ 331 3.87847 1.00000 3.87847 1.00000
+ 332 3.88314 1.00000 3.88314 1.00000
+ 333 3.89350 1.00000 3.89350 1.00000
+ 334 3.89402 1.00000 3.89402 1.00000
+ 335 3.90452 1.00000 3.90452 1.00000
+ 336 3.91125 1.00000 3.91125 1.00000
+ 337 3.94619 1.00000 3.94619 1.00000
+ 338 3.94756 0.99999 3.94756 0.99999
+ 339 3.96694 0.99999 3.96694 0.99999
+ 340 3.99238 0.99999 3.99238 0.99999
+ 341 3.99577 0.99999 3.99577 0.99999
+ 342 3.99689 0.99999 3.99689 0.99999
+ 343 4.02632 0.99999 4.02632 0.99999
+ 344 4.03039 0.99999 4.03039 0.99999
+ 345 4.06749 0.99998 4.06749 0.99998
+ 346 4.07115 0.99998 4.07115 0.99998
+ 347 4.07567 0.99998 4.07567 0.99998
+ 348 4.09255 0.99998 4.09255 0.99998
+ 349 4.13578 0.99997 4.13578 0.99997
+ 350 4.13650 0.99997 4.13650 0.99997
+ 351 4.14213 0.99996 4.14213 0.99996
+ 352 4.17165 0.99995 4.17165 0.99995
+ 353 4.18407 0.99995 4.18407 0.99995
+ 354 4.19077 0.99994 4.19077 0.99994
+ 355 4.19851 0.99994 4.19851 0.99994
+ 356 4.20711 0.99993 4.20711 0.99993
+ 357 4.21350 0.99993 4.21350 0.99993
+ 358 4.23320 0.99991 4.23320 0.99991
+ 359 4.26466 0.99988 4.26466 0.99988
+ 360 4.27426 0.99987 4.27426 0.99987
+ 361 4.27796 0.99986 4.27796 0.99986
+ 362 4.28955 0.99985 4.28955 0.99985
+ 363 4.30683 0.99982 4.30683 0.99982
+ 364 4.36008 0.99969 4.36008 0.99969
+ 365 4.37820 0.99963 4.37820 0.99963
+ 366 4.44985 0.99923 4.44985 0.99923
+ 367 4.46495 0.99911 4.46495 0.99911
+ 368 4.47933 0.99897 4.47933 0.99897
+ 369 4.52109 0.99844 4.52109 0.99844
+ 370 4.56331 0.99762 4.56331 0.99762
+ 371 4.59469 0.99674 4.59469 0.99674
+ 372 4.60206 0.99649 4.60206 0.99649
+ 373 4.61485 0.99602 4.61485 0.99602
+ 374 4.63525 0.99512 4.63525 0.99512
+ 375 4.85230 0.95881 4.85230 0.95881
+ 376 4.90294 0.93346 4.90294 0.93346
+ 377 4.96745 0.88038 4.96745 0.88038
+ 378 4.96757 0.88026 4.96757 0.88026
+ 379 4.97564 0.87148 4.97564 0.87148
+ 380 9.69737 0.00000 9.69737 0.00000
+ 381 12.10530 0.00000 12.10530 0.00000
+ 382 12.13068 0.00000 12.13068 0.00000
+ 383 12.72066 0.00000 12.72066 0.00000
+ 384 12.72289 0.00000 12.72289 0.00000
+ 385 12.81279 0.00000 12.81279 0.00000
+ 386 12.83344 0.00000 12.83344 0.00000
+ 387 12.84803 0.00000 12.84803 0.00000
+ 388 12.85822 0.00000 12.85822 0.00000
+ 389 12.92898 0.00000 12.92898 0.00000
+ 390 12.93152 0.00000 12.93152 0.00000
+ 391 12.95841 0.00000 12.95841 0.00000
+ 392 13.00921 0.00000 13.00921 0.00000
+ 393 13.30292 0.00000 13.30292 0.00000
+ 394 13.33859 0.00000 13.33859 0.00000
+ 395 13.37408 0.00000 13.37408 0.00000
+ 396 13.46741 0.00000 13.46741 0.00000
+ 397 14.09837 0.00000 14.09837 0.00000
+ 398 14.13319 0.00000 14.13319 0.00000
+ 399 14.14131 0.00000 14.14131 0.00000
+ 400 14.15837 0.00000 14.15837 0.00000
+ 401 14.16149 0.00000 14.16149 0.00000
+ 402 14.17500 0.00000 14.17500 0.00000
+ 403 14.24783 0.00000 14.24783 0.00000
+ 404 14.71684 0.00000 14.71684 0.00000
+ 405 14.74157 0.00000 14.74157 0.00000
+ 406 14.75064 0.00000 14.75064 0.00000
+ 407 14.77217 0.00000 14.77217 0.00000
+ 408 14.77403 0.00000 14.77403 0.00000
+ 409 14.78654 0.00000 14.78654 0.00000
+ 410 14.97220 0.00000 14.97220 0.00000
+ 411 14.98320 0.00000 14.98320 0.00000
+ 412 15.08845 0.00000 15.08845 0.00000
+ 413 15.10321 0.00000 15.10321 0.00000
+ 414 15.10830 0.00000 15.10830 0.00000
+ 415 15.13466 0.00000 15.13466 0.00000
+ 416 15.13480 0.00000 15.13480 0.00000
+ 417 15.37728 0.00000 15.37728 0.00000
+ 418 15.40572 0.00000 15.40572 0.00000
+ 419 15.47063 0.00000 15.47063 0.00000
+ 420 15.47689 0.00000 15.47689 0.00000
+ 421 15.49805 0.00000 15.49805 0.00000
+ 422 15.52796 0.00000 15.52796 0.00000
+ 423 15.56740 0.00000 15.56740 0.00000
+ 424 15.60485 0.00000 15.60485 0.00000
+ 425 15.60854 0.00000 15.60854 0.00000
+ 426 15.64513 0.00000 15.64513 0.00000
+ 427 15.65508 0.00000 15.65508 0.00000
+ 428 15.68973 0.00000 15.68973 0.00000
+ 429 15.70812 0.00000 15.70812 0.00000
+ 430 15.72748 0.00000 15.72748 0.00000
+ 431 16.11275 0.00000 16.11275 0.00000
+ 432 16.12002 0.00000 16.12002 0.00000
+ 433 16.15163 0.00000 16.15163 0.00000
+ 434 16.19105 0.00000 16.19105 0.00000
+ 435 16.23402 0.00000 16.23402 0.00000
+ 436 16.24521 0.00000 16.24521 0.00000
+ 437 16.27994 0.00000 16.27994 0.00000
+ 438 16.29460 0.00000 16.29460 0.00000
+ 439 16.52819 0.00000 16.52819 0.00000
+ 440 16.54649 0.00000 16.54649 0.00000
+ 441 16.58883 0.00000 16.58883 0.00000
+ 442 16.59776 0.00000 16.59776 0.00000
+ 443 16.62054 0.00000 16.62054 0.00000
+ 444 16.63810 0.00000 16.63810 0.00000
+ 445 16.67676 0.00000 16.67676 0.00000
+ 446 16.68483 0.00000 16.68483 0.00000
+ 447 16.68852 0.00000 16.68852 0.00000
+ 448 16.70218 0.00000 16.70218 0.00000
+ 449 16.74272 0.00000 16.74272 0.00000
+ 450 16.75112 0.00000 16.75112 0.00000
+ 451 16.80046 0.00000 16.80046 0.00000
+ 452 16.81264 0.00000 16.81264 0.00000
+ 453 17.04441 0.00000 17.04441 0.00000
+ 454 17.05167 0.00000 17.05167 0.00000
+ 455 17.05673 0.00000 17.05673 0.00000
+ 456 17.06049 0.00000 17.06049 0.00000
+ 457 17.11572 0.00000 17.11572 0.00000
+ 458 17.14512 0.00000 17.14512 0.00000
+ 459 17.25458 0.00000 17.25458 0.00000
+
+Fermi level: 5.16705
+
+Gap: 4.722 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03297 0.10365 -0.03324
+ 1 Mg 0.11267 0.01904 -0.06220
+ 2 Mg 0.07029 -0.08620 -0.02377
+ 3 Mg -0.03949 -0.00668 0.02180
+ 4 Mg 0.03452 0.00127 -0.03147
+ 5 Mg 0.00861 -0.02218 0.04126
+ 6 Mg -0.10649 0.01924 -0.05536
+ 7 Mg -0.00044 -0.00007 0.00024
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.24679 -0.15762 -0.04697
+ 10 Mg -0.03548 0.01764 -0.02642
+ 11 Mg -0.02953 0.03540 0.01619
+ 12 Mg 0.00943 0.00159 -0.00521
+ 13 Mg 0.00000 -0.00000 0.00000
+ 14 Mg -0.12378 0.22626 -0.15495
+ 15 Mg -0.04594 -0.00310 -0.01912
+ 16 Mg -0.12446 0.09487 0.25192
+ 17 Mg 0.00253 0.03767 -0.11554
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg -0.00253 -0.03767 0.11554
+ 20 Mg -0.03121 -0.06566 -0.07664
+ 21 Mg -0.00792 -0.00601 0.04885
+ 22 Mg 0.04364 0.01194 -0.01168
+ 23 Mg 0.01920 0.04363 -0.01071
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.01920 -0.04363 0.01071
+ 26 Mg -0.04364 -0.01194 0.01168
+ 27 Mg 0.00792 0.00601 -0.04885
+ 28 Mg 0.03121 0.06566 0.07664
+ 29 Mg 0.00044 0.00007 -0.00024
+ 30 Mg 0.10649 -0.01924 0.05536
+ 31 Mg 0.12446 -0.09487 -0.25192
+ 32 Mg 0.04594 0.00310 0.01912
+ 33 Mg 0.12378 -0.22626 0.15495
+ 34 Mg -0.00943 -0.00159 0.00521
+ 35 Mg 0.02953 -0.03540 -0.01619
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.03548 -0.01764 0.02642
+ 38 Mg 0.24679 0.15762 0.04697
+ 39 Mg -0.11267 -0.01904 0.06220
+ 40 Mg 0.00000 -0.00000 0.00000
+ 41 Mg -0.00861 0.02218 -0.04126
+ 42 Mg -0.03452 -0.00127 0.03147
+ 43 Mg 0.03949 0.00668 -0.02180
+ 44 Mg -0.00000 -0.00000 0.00000
+ 45 Mg -0.07029 0.08620 0.02377
+ 46 Mg -0.03297 -0.10365 0.03324
+ 47 O -0.01636 -0.00069 -0.00117
+ 48 O 0.01862 0.00226 -0.00397
+ 49 O -0.01008 -0.00159 0.00905
+ 50 O -0.00015 0.00711 -0.00045
+ 51 O -0.01862 -0.00226 0.00397
+ 52 O 0.00079 -0.00716 0.02091
+ 53 O 0.01636 0.00069 0.00117
+ 54 O 0.08070 0.09294 -0.11709
+ 55 O -0.01874 0.00413 -0.01100
+ 56 O 0.00015 -0.00711 0.00045
+ 57 O 0.00215 0.01018 -0.01421
+ 58 O 0.01008 0.00159 -0.00905
+ 59 O -0.01350 0.00234 -0.00250
+ 60 O 0.01542 -0.00721 0.00451
+ 61 O -0.08888 -0.01162 -0.16456
+ 62 O -0.02410 0.00355 0.01542
+ 63 O 0.16088 -0.05210 -0.01627
+ 64 O -0.00739 -0.00333 0.01427
+ 65 O 0.00999 -0.02222 0.01130
+ 66 O -0.02392 -0.01167 0.01109
+ 67 O 0.00075 -0.00232 0.00064
+ 68 O 0.00411 -0.00950 -0.00122
+ 69 O -0.00408 -0.00531 0.01221
+ 70 O -0.01294 -0.00231 0.00366
+ 71 O -0.00315 -0.16852 -0.05730
+ 72 O 0.00066 0.01030 -0.00141
+ 73 O 0.01317 0.00312 -0.01358
+ 74 O 0.02392 0.01167 -0.01109
+ 75 O -0.00999 0.02222 -0.01130
+ 76 O -0.16088 0.05210 0.01627
+ 77 O 0.02410 -0.00355 -0.01542
+ 78 O 0.08888 0.01162 0.16456
+ 79 O 0.00210 -0.00678 -0.00063
+ 80 O -0.00066 -0.01030 0.00141
+ 81 O 0.00315 0.16852 0.05730
+ 82 O 0.00408 0.00531 -0.01221
+ 83 O -0.00411 0.00950 0.00122
+ 84 O -0.00075 0.00232 -0.00064
+ 85 O 0.01874 -0.00413 0.01100
+ 86 O -0.08070 -0.09294 0.11709
+ 87 O -0.01317 -0.00312 0.01358
+ 88 O -0.00079 0.00716 -0.02091
+ 89 O -0.01542 0.00721 -0.00451
+ 90 O 0.01350 -0.00234 0.00250
+ 91 O -0.00210 0.00678 0.00063
+ 92 O -0.00215 -0.01018 0.01421
+ 93 O 0.00739 0.00333 -0.01427
+ 94 O 0.01294 0.00231 -0.00366
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ Mg O MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.305832 0.066414 7.817609 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.639718 -2.182675 7.128586 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.185286 5.275218 7.819411 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.432473 2.892768 7.093618 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.863434 0.141351 7.795735 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.714906 0.572683 6.385276 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.640763 -2.182061 7.128995 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000004 -1.736480 5.671321 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.015129 5.200880 7.795989 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.575375 5.648051 6.380610 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712630 2.901177 7.092260 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855390 3.328375 5.670933 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.417188 0.592150 6.371277 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.852084 1.010574 4.956061 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.720206 1.451718 3.559433 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136240 -1.760249 5.751360 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000340 -0.844473 2.755625 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.593056 5.698563 6.441941 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.002647 6.079826 4.969508 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.563539 6.517203 3.540238 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.281051 3.335319 5.674357 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856665 4.189432 2.832628 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.987926 1.007548 4.966747 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421740 1.444925 3.537477 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.831330 1.826187 2.065043 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136576 -0.868241 2.835664 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.495817 -0.422660 1.377990 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.144593 6.073033 4.947552 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.572303 6.514177 3.550923 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.007199 6.932601 2.135707 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279777 4.196376 2.836052 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.711756 4.623574 1.414725 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.999762 1.876700 2.126375 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.439516 2.323871 0.710996 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.776298 -0.422047 1.378399 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139293 6.952068 2.121709 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.560952 7.383400 0.711250 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.856860 4.631983 1.413366 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.609673 2.249533 0.687573 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.730219 7.458337 0.689375 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281233 -0.141629 4.598442 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280707 7.672145 3.889447 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.419906 4.912382 4.600628 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136480 2.605706 3.898800 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856320 -0.147394 4.617537 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.838976 0.287960 3.195547 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856846 7.666379 3.908543 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.844748 8.100118 2.485992 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.270722 8.535845 1.068743 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712093 4.919045 4.608185 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.990289 5.353167 3.190917 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.004481 2.612369 3.906356 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.695428 3.048074 2.484254 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.134476 3.473186 1.065054 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.713917 0.289873 3.193381 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.913201 0.768072 1.884192 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.841918 1.159275 0.355676 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721222 8.102152 2.485314 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.801402 8.435996 1.131308 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.602268 6.294325 8.132832 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.855667 5.354863 3.189559 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.717655 5.778463 1.776543 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.987771 6.210733 0.359329 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570173 3.046050 2.489960 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000398 3.477546 1.064056 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.559549 1.309767 8.156113 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.289216 0.722360 1.776932 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.822118 1.230425 0.374152 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.225789 -0.911245 7.375677 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.417532 6.365476 8.151309 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.337588 6.756679 6.622792 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.710470 7.234878 5.313603 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424780 5.787335 1.772361 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.864837 6.214984 0.350872 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424784 4.047204 7.442928 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.563384 1.314018 8.147656 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.142042 1.746287 6.730441 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568720 2.169888 5.317426 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.846335 -1.011094 7.438241 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.420362 -0.575367 6.020993 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.864829 6.802391 6.730053 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.414589 7.236791 5.311438 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.710090 4.051565 7.441930 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.271041 4.476677 6.022731 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000394 1.737416 6.734624 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.565903 2.171584 5.316068 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703165 -0.577402 6.021671 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.854213 4.478701 6.017025 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:00:50 -479.075565 -3.08 +0.0000
+iter: 2 16:00:57 -479.072100 -4.09 -3.19 +0.0000
+iter: 3 16:01:04 -479.066321c -4.16 -3.26 -0.0000
+iter: 4 16:01:11 -479.066043c -5.03 -3.50 -0.0000
+iter: 5 16:01:18 -479.065257c -4.49 -3.58 -0.0000
+iter: 6 16:01:25 -479.065363c -5.27 -4.06c -0.0000
+iter: 7 16:01:32 -479.065300c -6.09 -4.04c -0.0000
+iter: 8 16:01:39 -479.065278c -6.63 -4.19c -0.0000
+iter: 9 16:01:46 -479.065258c -6.19 -4.34c -0.0000
+iter: 10 16:01:54 -479.065243c -6.96 -4.61c -0.0000
+iter: 11 16:02:01 -479.065241c -7.76c -4.88c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +243.323157
+Potential: -45.185516
+External: +0.000000
+XC: -669.670862
+Entropy (-ST): -0.340853
+Local: -7.361594
+SIC: +0.000000
+--------------------------
+Free energy: -479.235668
+Extrapolated: -479.065241
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.58254 1.00000 -67.58254 1.00000
+ 1 -67.58168 1.00000 -67.58168 1.00000
+ 2 -67.57921 1.00000 -67.57921 1.00000
+ 3 -67.57845 1.00000 -67.57845 1.00000
+ 4 -67.55944 1.00000 -67.55944 1.00000
+ 5 -67.55937 1.00000 -67.55937 1.00000
+ 6 -67.55782 1.00000 -67.55782 1.00000
+ 7 -67.55779 1.00000 -67.55779 1.00000
+ 8 -67.54951 1.00000 -67.54951 1.00000
+ 9 -67.54939 1.00000 -67.54939 1.00000
+ 10 -67.54789 1.00000 -67.54789 1.00000
+ 11 -67.54784 1.00000 -67.54784 1.00000
+ 12 -67.54189 1.00000 -67.54189 1.00000
+ 13 -67.54182 1.00000 -67.54182 1.00000
+ 14 -67.54073 1.00000 -67.54073 1.00000
+ 15 -67.54072 1.00000 -67.54072 1.00000
+ 16 -67.53997 1.00000 -67.53997 1.00000
+ 17 -67.53995 1.00000 -67.53995 1.00000
+ 18 -67.53888 1.00000 -67.53888 1.00000
+ 19 -67.53886 1.00000 -67.53886 1.00000
+ 20 -67.53527 1.00000 -67.53527 1.00000
+ 21 -67.51275 1.00000 -67.51275 1.00000
+ 22 -67.49945 1.00000 -67.49945 1.00000
+ 23 -67.49942 1.00000 -67.49942 1.00000
+ 24 -67.49301 1.00000 -67.49301 1.00000
+ 25 -67.48511 1.00000 -67.48511 1.00000
+ 26 -67.48511 1.00000 -67.48511 1.00000
+ 27 -67.42199 1.00000 -67.42199 1.00000
+ 28 -67.42195 1.00000 -67.42195 1.00000
+ 29 -67.41178 1.00000 -67.41178 1.00000
+ 30 -67.41172 1.00000 -67.41172 1.00000
+ 31 -67.40985 1.00000 -67.40985 1.00000
+ 32 -67.40969 1.00000 -67.40969 1.00000
+ 33 -67.40077 1.00000 -67.40077 1.00000
+ 34 -67.40042 1.00000 -67.40042 1.00000
+ 35 -67.39870 1.00000 -67.39870 1.00000
+ 36 -67.39836 1.00000 -67.39836 1.00000
+ 37 -67.39412 1.00000 -67.39412 1.00000
+ 38 -67.39399 1.00000 -67.39399 1.00000
+ 39 -67.39190 1.00000 -67.39190 1.00000
+ 40 -67.39169 1.00000 -67.39169 1.00000
+ 41 -67.27034 1.00000 -67.27034 1.00000
+ 42 -67.27032 1.00000 -67.27032 1.00000
+ 43 -67.27032 1.00000 -67.27032 1.00000
+ 44 -67.27029 1.00000 -67.27029 1.00000
+ 45 -67.25547 1.00000 -67.25547 1.00000
+ 46 -67.25547 1.00000 -67.25547 1.00000
+ 47 -34.39092 1.00000 -34.39092 1.00000
+ 48 -34.37829 1.00000 -34.37829 1.00000
+ 49 -34.37552 1.00000 -34.37552 1.00000
+ 50 -34.37164 1.00000 -34.37164 1.00000
+ 51 -34.37091 1.00000 -34.37091 1.00000
+ 52 -34.36951 1.00000 -34.36951 1.00000
+ 53 -34.36520 1.00000 -34.36520 1.00000
+ 54 -34.36439 1.00000 -34.36439 1.00000
+ 55 -34.36425 1.00000 -34.36425 1.00000
+ 56 -34.36180 1.00000 -34.36180 1.00000
+ 57 -34.35434 1.00000 -34.35434 1.00000
+ 58 -34.35319 1.00000 -34.35319 1.00000
+ 59 -34.35285 1.00000 -34.35285 1.00000
+ 60 -34.35234 1.00000 -34.35234 1.00000
+ 61 -34.34901 1.00000 -34.34901 1.00000
+ 62 -34.34752 1.00000 -34.34752 1.00000
+ 63 -34.34739 1.00000 -34.34739 1.00000
+ 64 -34.34560 1.00000 -34.34560 1.00000
+ 65 -34.34435 1.00000 -34.34435 1.00000
+ 66 -34.34190 1.00000 -34.34190 1.00000
+ 67 -34.33730 1.00000 -34.33730 1.00000
+ 68 -34.33661 1.00000 -34.33661 1.00000
+ 69 -34.33601 1.00000 -34.33601 1.00000
+ 70 -34.33583 1.00000 -34.33583 1.00000
+ 71 -34.33546 1.00000 -34.33546 1.00000
+ 72 -34.33373 1.00000 -34.33373 1.00000
+ 73 -34.33348 1.00000 -34.33348 1.00000
+ 74 -34.33080 1.00000 -34.33080 1.00000
+ 75 -34.33020 1.00000 -34.33020 1.00000
+ 76 -34.33003 1.00000 -34.33003 1.00000
+ 77 -34.32868 1.00000 -34.32868 1.00000
+ 78 -34.32626 1.00000 -34.32626 1.00000
+ 79 -34.32621 1.00000 -34.32621 1.00000
+ 80 -34.32530 1.00000 -34.32530 1.00000
+ 81 -34.32381 1.00000 -34.32381 1.00000
+ 82 -34.32338 1.00000 -34.32338 1.00000
+ 83 -34.32227 1.00000 -34.32227 1.00000
+ 84 -34.32173 1.00000 -34.32173 1.00000
+ 85 -34.32169 1.00000 -34.32169 1.00000
+ 86 -34.31991 1.00000 -34.31991 1.00000
+ 87 -34.31910 1.00000 -34.31910 1.00000
+ 88 -34.31724 1.00000 -34.31724 1.00000
+ 89 -34.31646 1.00000 -34.31646 1.00000
+ 90 -34.31591 1.00000 -34.31591 1.00000
+ 91 -34.31580 1.00000 -34.31580 1.00000
+ 92 -34.31532 1.00000 -34.31532 1.00000
+ 93 -34.31463 1.00000 -34.31463 1.00000
+ 94 -34.31407 1.00000 -34.31407 1.00000
+ 95 -34.31362 1.00000 -34.31362 1.00000
+ 96 -34.31318 1.00000 -34.31318 1.00000
+ 97 -34.31267 1.00000 -34.31267 1.00000
+ 98 -34.31256 1.00000 -34.31256 1.00000
+ 99 -34.31202 1.00000 -34.31202 1.00000
+ 100 -34.31156 1.00000 -34.31156 1.00000
+ 101 -34.30986 1.00000 -34.30986 1.00000
+ 102 -34.30797 1.00000 -34.30797 1.00000
+ 103 -34.30681 1.00000 -34.30681 1.00000
+ 104 -34.30660 1.00000 -34.30660 1.00000
+ 105 -34.30264 1.00000 -34.30264 1.00000
+ 106 -34.30171 1.00000 -34.30171 1.00000
+ 107 -34.30106 1.00000 -34.30106 1.00000
+ 108 -34.29788 1.00000 -34.29788 1.00000
+ 109 -34.29734 1.00000 -34.29734 1.00000
+ 110 -34.29131 1.00000 -34.29131 1.00000
+ 111 -34.28573 1.00000 -34.28573 1.00000
+ 112 -34.28443 1.00000 -34.28443 1.00000
+ 113 -34.27955 1.00000 -34.27955 1.00000
+ 114 -34.27731 1.00000 -34.27731 1.00000
+ 115 -34.27412 1.00000 -34.27412 1.00000
+ 116 -34.27200 1.00000 -34.27200 1.00000
+ 117 -34.27177 1.00000 -34.27177 1.00000
+ 118 -34.27070 1.00000 -34.27070 1.00000
+ 119 -34.26810 1.00000 -34.26810 1.00000
+ 120 -34.26276 1.00000 -34.26276 1.00000
+ 121 -34.26192 1.00000 -34.26192 1.00000
+ 122 -34.26022 1.00000 -34.26022 1.00000
+ 123 -34.25750 1.00000 -34.25750 1.00000
+ 124 -34.25687 1.00000 -34.25687 1.00000
+ 125 -34.25487 1.00000 -34.25487 1.00000
+ 126 -34.25445 1.00000 -34.25445 1.00000
+ 127 -34.25270 1.00000 -34.25270 1.00000
+ 128 -34.22960 1.00000 -34.22960 1.00000
+ 129 -34.22485 1.00000 -34.22485 1.00000
+ 130 -34.21637 1.00000 -34.21637 1.00000
+ 131 -34.21144 1.00000 -34.21144 1.00000
+ 132 -34.20818 1.00000 -34.20818 1.00000
+ 133 -34.20748 1.00000 -34.20748 1.00000
+ 134 -34.20395 1.00000 -34.20395 1.00000
+ 135 -34.19961 1.00000 -34.19961 1.00000
+ 136 -34.19949 1.00000 -34.19949 1.00000
+ 137 -34.19660 1.00000 -34.19660 1.00000
+ 138 -34.19521 1.00000 -34.19521 1.00000
+ 139 -34.19485 1.00000 -34.19485 1.00000
+ 140 -34.19026 1.00000 -34.19026 1.00000
+ 141 -34.18993 1.00000 -34.18993 1.00000
+ 142 -34.18540 1.00000 -34.18540 1.00000
+ 143 -34.18422 1.00000 -34.18422 1.00000
+ 144 -34.17894 1.00000 -34.17894 1.00000
+ 145 -34.17840 1.00000 -34.17840 1.00000
+ 146 -34.17798 1.00000 -34.17798 1.00000
+ 147 -34.17660 1.00000 -34.17660 1.00000
+ 148 -34.17516 1.00000 -34.17516 1.00000
+ 149 -34.17353 1.00000 -34.17353 1.00000
+ 150 -34.17249 1.00000 -34.17249 1.00000
+ 151 -34.17245 1.00000 -34.17245 1.00000
+ 152 -34.16959 1.00000 -34.16959 1.00000
+ 153 -34.16937 1.00000 -34.16937 1.00000
+ 154 -34.16883 1.00000 -34.16883 1.00000
+ 155 -34.16880 1.00000 -34.16880 1.00000
+ 156 -34.16854 1.00000 -34.16854 1.00000
+ 157 -34.16769 1.00000 -34.16769 1.00000
+ 158 -34.16360 1.00000 -34.16360 1.00000
+ 159 -34.16343 1.00000 -34.16343 1.00000
+ 160 -34.16299 1.00000 -34.16299 1.00000
+ 161 -34.16035 1.00000 -34.16035 1.00000
+ 162 -34.15934 1.00000 -34.15934 1.00000
+ 163 -34.15802 1.00000 -34.15802 1.00000
+ 164 -34.15363 1.00000 -34.15363 1.00000
+ 165 -34.15091 1.00000 -34.15091 1.00000
+ 166 -34.14904 1.00000 -34.14904 1.00000
+ 167 -34.14838 1.00000 -34.14838 1.00000
+ 168 -34.14826 1.00000 -34.14826 1.00000
+ 169 -34.14621 1.00000 -34.14621 1.00000
+ 170 -34.05510 1.00000 -34.05510 1.00000
+ 171 -34.05403 1.00000 -34.05403 1.00000
+ 172 -34.05387 1.00000 -34.05387 1.00000
+ 173 -34.05332 1.00000 -34.05332 1.00000
+ 174 -34.05331 1.00000 -34.05331 1.00000
+ 175 -34.05307 1.00000 -34.05307 1.00000
+ 176 -34.05286 1.00000 -34.05286 1.00000
+ 177 -34.05269 1.00000 -34.05269 1.00000
+ 178 -34.03992 1.00000 -34.03992 1.00000
+ 179 -34.03896 1.00000 -34.03896 1.00000
+ 180 -34.03885 1.00000 -34.03885 1.00000
+ 181 -34.03824 1.00000 -34.03824 1.00000
+ 182 -34.03097 1.00000 -34.03097 1.00000
+ 183 -34.02972 1.00000 -34.02972 1.00000
+ 184 -34.02920 1.00000 -34.02920 1.00000
+ 185 -34.02848 1.00000 -34.02848 1.00000
+ 186 -34.01459 1.00000 -34.01459 1.00000
+ 187 -34.01454 1.00000 -34.01454 1.00000
+ 188 -12.68864 1.00000 -12.68864 1.00000
+ 189 -12.10367 1.00000 -12.10367 1.00000
+ 190 -12.08343 1.00000 -12.08343 1.00000
+ 191 -12.03750 1.00000 -12.03750 1.00000
+ 192 -12.01434 1.00000 -12.01434 1.00000
+ 193 -11.98940 1.00000 -11.98940 1.00000
+ 194 -11.97229 1.00000 -11.97229 1.00000
+ 195 -11.93856 1.00000 -11.93856 1.00000
+ 196 -11.90039 1.00000 -11.90039 1.00000
+ 197 -11.84569 1.00000 -11.84569 1.00000
+ 198 -11.80438 1.00000 -11.80438 1.00000
+ 199 -11.80125 1.00000 -11.80125 1.00000
+ 200 -11.70743 1.00000 -11.70743 1.00000
+ 201 -11.62156 1.00000 -11.62156 1.00000
+ 202 -11.59781 1.00000 -11.59781 1.00000
+ 203 -11.58807 1.00000 -11.58807 1.00000
+ 204 -11.54698 1.00000 -11.54698 1.00000
+ 205 -11.47637 1.00000 -11.47637 1.00000
+ 206 -11.43766 1.00000 -11.43766 1.00000
+ 207 -11.42771 1.00000 -11.42771 1.00000
+ 208 -11.40392 1.00000 -11.40392 1.00000
+ 209 -11.38641 1.00000 -11.38641 1.00000
+ 210 -11.38342 1.00000 -11.38342 1.00000
+ 211 -11.38252 1.00000 -11.38252 1.00000
+ 212 -11.34522 1.00000 -11.34522 1.00000
+ 213 -11.30771 1.00000 -11.30771 1.00000
+ 214 -11.30666 1.00000 -11.30666 1.00000
+ 215 -11.28903 1.00000 -11.28903 1.00000
+ 216 -11.27488 1.00000 -11.27488 1.00000
+ 217 -11.27410 1.00000 -11.27410 1.00000
+ 218 -11.26124 1.00000 -11.26124 1.00000
+ 219 -11.24881 1.00000 -11.24881 1.00000
+ 220 -11.24582 1.00000 -11.24582 1.00000
+ 221 -11.24503 1.00000 -11.24503 1.00000
+ 222 -11.23015 1.00000 -11.23015 1.00000
+ 223 -11.20957 1.00000 -11.20957 1.00000
+ 224 -11.20803 1.00000 -11.20803 1.00000
+ 225 -11.19210 1.00000 -11.19210 1.00000
+ 226 -11.18400 1.00000 -11.18400 1.00000
+ 227 -11.17493 1.00000 -11.17493 1.00000
+ 228 -11.15322 1.00000 -11.15322 1.00000
+ 229 -11.14474 1.00000 -11.14474 1.00000
+ 230 -11.02654 1.00000 -11.02654 1.00000
+ 231 -10.90147 1.00000 -10.90147 1.00000
+ 232 -10.88142 1.00000 -10.88142 1.00000
+ 233 -10.86504 1.00000 -10.86504 1.00000
+ 234 -10.83684 1.00000 -10.83684 1.00000
+ 235 -10.83206 1.00000 -10.83206 1.00000
+ 236 0.17692 1.00000 0.17692 1.00000
+ 237 0.17769 1.00000 0.17769 1.00000
+ 238 0.17778 1.00000 0.17778 1.00000
+ 239 0.28433 1.00000 0.28433 1.00000
+ 240 0.72494 1.00000 0.72494 1.00000
+ 241 0.72997 1.00000 0.72997 1.00000
+ 242 0.73019 1.00000 0.73019 1.00000
+ 243 1.01045 1.00000 1.01045 1.00000
+ 244 1.01085 1.00000 1.01085 1.00000
+ 245 1.01988 1.00000 1.01988 1.00000
+ 246 1.02007 1.00000 1.02007 1.00000
+ 247 1.06990 1.00000 1.06990 1.00000
+ 248 1.11832 1.00000 1.11832 1.00000
+ 249 1.18504 1.00000 1.18504 1.00000
+ 250 1.20893 1.00000 1.20893 1.00000
+ 251 1.20921 1.00000 1.20921 1.00000
+ 252 1.24271 1.00000 1.24271 1.00000
+ 253 1.25756 1.00000 1.25756 1.00000
+ 254 1.27303 1.00000 1.27303 1.00000
+ 255 1.28426 1.00000 1.28426 1.00000
+ 256 1.29211 1.00000 1.29211 1.00000
+ 257 1.30156 1.00000 1.30156 1.00000
+ 258 1.32369 1.00000 1.32369 1.00000
+ 259 1.33808 1.00000 1.33808 1.00000
+ 260 1.36986 1.00000 1.36986 1.00000
+ 261 1.38177 1.00000 1.38177 1.00000
+ 262 1.39189 1.00000 1.39189 1.00000
+ 263 1.39932 1.00000 1.39932 1.00000
+ 264 1.42732 1.00000 1.42732 1.00000
+ 265 1.50886 1.00000 1.50886 1.00000
+ 266 1.52591 1.00000 1.52591 1.00000
+ 267 1.55475 1.00000 1.55475 1.00000
+ 268 1.56578 1.00000 1.56578 1.00000
+ 269 1.60169 1.00000 1.60169 1.00000
+ 270 1.71820 1.00000 1.71820 1.00000
+ 271 1.75097 1.00000 1.75097 1.00000
+ 272 1.79410 1.00000 1.79410 1.00000
+ 273 1.80168 1.00000 1.80168 1.00000
+ 274 1.82630 1.00000 1.82630 1.00000
+ 275 1.90749 1.00000 1.90749 1.00000
+ 276 1.94834 1.00000 1.94834 1.00000
+ 277 2.05343 1.00000 2.05343 1.00000
+ 278 2.07173 1.00000 2.07173 1.00000
+ 279 2.09648 1.00000 2.09648 1.00000
+ 280 2.12274 1.00000 2.12274 1.00000
+ 281 2.16484 1.00000 2.16484 1.00000
+ 282 2.17090 1.00000 2.17090 1.00000
+ 283 2.21386 1.00000 2.21386 1.00000
+ 284 2.23213 1.00000 2.23213 1.00000
+ 285 2.23323 1.00000 2.23323 1.00000
+ 286 2.26644 1.00000 2.26644 1.00000
+ 287 2.29337 1.00000 2.29337 1.00000
+ 288 2.36232 1.00000 2.36232 1.00000
+ 289 2.40717 1.00000 2.40717 1.00000
+ 290 2.43879 1.00000 2.43879 1.00000
+ 291 2.52803 1.00000 2.52803 1.00000
+ 292 2.59227 1.00000 2.59227 1.00000
+ 293 2.60437 1.00000 2.60437 1.00000
+ 294 2.63489 1.00000 2.63489 1.00000
+ 295 2.65081 1.00000 2.65081 1.00000
+ 296 2.79164 1.00000 2.79164 1.00000
+ 297 2.88840 1.00000 2.88840 1.00000
+ 298 2.98722 1.00000 2.98722 1.00000
+ 299 2.99558 1.00000 2.99558 1.00000
+ 300 3.00599 1.00000 3.00599 1.00000
+ 301 3.01341 1.00000 3.01341 1.00000
+ 302 3.02115 1.00000 3.02115 1.00000
+ 303 3.02591 1.00000 3.02591 1.00000
+ 304 3.06264 1.00000 3.06264 1.00000
+ 305 3.17194 1.00000 3.17194 1.00000
+ 306 3.18394 1.00000 3.18394 1.00000
+ 307 3.50034 1.00000 3.50034 1.00000
+ 308 3.50885 1.00000 3.50885 1.00000
+ 309 3.53323 1.00000 3.53323 1.00000
+ 310 3.54256 1.00000 3.54256 1.00000
+ 311 3.56665 1.00000 3.56665 1.00000
+ 312 3.57223 1.00000 3.57223 1.00000
+ 313 3.58308 1.00000 3.58308 1.00000
+ 314 3.58458 1.00000 3.58458 1.00000
+ 315 3.59464 1.00000 3.59464 1.00000
+ 316 3.60885 1.00000 3.60885 1.00000
+ 317 3.62175 1.00000 3.62175 1.00000
+ 318 3.67901 1.00000 3.67901 1.00000
+ 319 3.68040 1.00000 3.68040 1.00000
+ 320 3.69621 1.00000 3.69621 1.00000
+ 321 3.70168 1.00000 3.70168 1.00000
+ 322 3.71222 1.00000 3.71222 1.00000
+ 323 3.71434 1.00000 3.71434 1.00000
+ 324 3.75128 1.00000 3.75128 1.00000
+ 325 3.77123 1.00000 3.77123 1.00000
+ 326 3.79968 1.00000 3.79968 1.00000
+ 327 3.80210 1.00000 3.80210 1.00000
+ 328 3.82485 1.00000 3.82485 1.00000
+ 329 3.85143 1.00000 3.85143 1.00000
+ 330 3.86281 1.00000 3.86281 1.00000
+ 331 3.87611 1.00000 3.87611 1.00000
+ 332 3.88488 1.00000 3.88488 1.00000
+ 333 3.88883 1.00000 3.88883 1.00000
+ 334 3.89501 1.00000 3.89501 1.00000
+ 335 3.89993 1.00000 3.89993 1.00000
+ 336 3.91909 1.00000 3.91909 1.00000
+ 337 3.94384 1.00000 3.94384 1.00000
+ 338 3.94911 1.00000 3.94911 1.00000
+ 339 3.96301 0.99999 3.96301 0.99999
+ 340 3.98056 0.99999 3.98056 0.99999
+ 341 3.99151 0.99999 3.99151 0.99999
+ 342 3.99594 0.99999 3.99594 0.99999
+ 343 4.02066 0.99999 4.02066 0.99999
+ 344 4.02935 0.99999 4.02935 0.99999
+ 345 4.07241 0.99998 4.07241 0.99998
+ 346 4.07698 0.99998 4.07698 0.99998
+ 347 4.08622 0.99998 4.08622 0.99998
+ 348 4.08917 0.99998 4.08917 0.99998
+ 349 4.13314 0.99997 4.13314 0.99997
+ 350 4.13723 0.99997 4.13723 0.99997
+ 351 4.14915 0.99996 4.14915 0.99996
+ 352 4.16945 0.99996 4.16945 0.99996
+ 353 4.17014 0.99996 4.17014 0.99996
+ 354 4.19467 0.99994 4.19467 0.99994
+ 355 4.21679 0.99993 4.21679 0.99993
+ 356 4.21818 0.99993 4.21818 0.99993
+ 357 4.22485 0.99992 4.22485 0.99992
+ 358 4.23960 0.99991 4.23960 0.99991
+ 359 4.27990 0.99987 4.27990 0.99987
+ 360 4.28554 0.99986 4.28554 0.99986
+ 361 4.28642 0.99986 4.28642 0.99986
+ 362 4.29924 0.99984 4.29924 0.99984
+ 363 4.31949 0.99981 4.31949 0.99981
+ 364 4.36054 0.99971 4.36054 0.99971
+ 365 4.38070 0.99964 4.38070 0.99964
+ 366 4.46175 0.99920 4.46175 0.99920
+ 367 4.46670 0.99916 4.46670 0.99916
+ 368 4.47891 0.99905 4.47891 0.99905
+ 369 4.52234 0.99853 4.52234 0.99853
+ 370 4.57454 0.99753 4.57454 0.99753
+ 371 4.58714 0.99720 4.58714 0.99720
+ 372 4.59448 0.99698 4.59448 0.99698
+ 373 4.62378 0.99596 4.62378 0.99596
+ 374 4.62931 0.99573 4.62931 0.99573
+ 375 4.86560 0.95647 4.86560 0.95647
+ 376 4.91577 0.93009 4.91577 0.93009
+ 377 4.97230 0.88317 4.97230 0.88317
+ 378 4.97378 0.88163 4.97378 0.88163
+ 379 4.98325 0.87139 4.98325 0.87139
+ 380 9.69663 0.00000 9.69663 0.00000
+ 381 12.10239 0.00000 12.10239 0.00000
+ 382 12.13002 0.00000 12.13002 0.00000
+ 383 12.71272 0.00000 12.71272 0.00000
+ 384 12.71805 0.00000 12.71805 0.00000
+ 385 12.81066 0.00000 12.81066 0.00000
+ 386 12.82960 0.00000 12.82960 0.00000
+ 387 12.84850 0.00000 12.84850 0.00000
+ 388 12.85093 0.00000 12.85093 0.00000
+ 389 12.92647 0.00000 12.92647 0.00000
+ 390 12.92667 0.00000 12.92667 0.00000
+ 391 12.96055 0.00000 12.96055 0.00000
+ 392 13.01840 0.00000 13.01840 0.00000
+ 393 13.29984 0.00000 13.29984 0.00000
+ 394 13.34302 0.00000 13.34302 0.00000
+ 395 13.37663 0.00000 13.37663 0.00000
+ 396 13.47009 0.00000 13.47009 0.00000
+ 397 14.09066 0.00000 14.09066 0.00000
+ 398 14.12420 0.00000 14.12420 0.00000
+ 399 14.14340 0.00000 14.14340 0.00000
+ 400 14.15585 0.00000 14.15585 0.00000
+ 401 14.16058 0.00000 14.16058 0.00000
+ 402 14.16810 0.00000 14.16810 0.00000
+ 403 14.26349 0.00000 14.26349 0.00000
+ 404 14.71951 0.00000 14.71951 0.00000
+ 405 14.73622 0.00000 14.73622 0.00000
+ 406 14.74376 0.00000 14.74376 0.00000
+ 407 14.77516 0.00000 14.77516 0.00000
+ 408 14.77689 0.00000 14.77689 0.00000
+ 409 14.79808 0.00000 14.79808 0.00000
+ 410 14.97306 0.00000 14.97306 0.00000
+ 411 14.98691 0.00000 14.98691 0.00000
+ 412 15.08077 0.00000 15.08077 0.00000
+ 413 15.09917 0.00000 15.09917 0.00000
+ 414 15.10209 0.00000 15.10209 0.00000
+ 415 15.13961 0.00000 15.13961 0.00000
+ 416 15.14087 0.00000 15.14087 0.00000
+ 417 15.37997 0.00000 15.37997 0.00000
+ 418 15.40847 0.00000 15.40847 0.00000
+ 419 15.45317 0.00000 15.45317 0.00000
+ 420 15.48433 0.00000 15.48433 0.00000
+ 421 15.48959 0.00000 15.48959 0.00000
+ 422 15.52518 0.00000 15.52518 0.00000
+ 423 15.55365 0.00000 15.55365 0.00000
+ 424 15.59836 0.00000 15.59836 0.00000
+ 425 15.60092 0.00000 15.60092 0.00000
+ 426 15.66472 0.00000 15.66472 0.00000
+ 427 15.66922 0.00000 15.66922 0.00000
+ 428 15.68143 0.00000 15.68143 0.00000
+ 429 15.70139 0.00000 15.70139 0.00000
+ 430 15.74934 0.00000 15.74934 0.00000
+ 431 16.10489 0.00000 16.10489 0.00000
+ 432 16.12848 0.00000 16.12848 0.00000
+ 433 16.16762 0.00000 16.16762 0.00000
+ 434 16.19785 0.00000 16.19785 0.00000
+ 435 16.23177 0.00000 16.23177 0.00000
+ 436 16.23512 0.00000 16.23512 0.00000
+ 437 16.28217 0.00000 16.28217 0.00000
+ 438 16.29053 0.00000 16.29053 0.00000
+ 439 16.52747 0.00000 16.52747 0.00000
+ 440 16.53844 0.00000 16.53844 0.00000
+ 441 16.57475 0.00000 16.57475 0.00000
+ 442 16.59638 0.00000 16.59638 0.00000
+ 443 16.60400 0.00000 16.60400 0.00000
+ 444 16.63688 0.00000 16.63688 0.00000
+ 445 16.67256 0.00000 16.67256 0.00000
+ 446 16.68240 0.00000 16.68240 0.00000
+ 447 16.69136 0.00000 16.69136 0.00000
+ 448 16.70344 0.00000 16.70344 0.00000
+ 449 16.74277 0.00000 16.74277 0.00000
+ 450 16.75741 0.00000 16.75741 0.00000
+ 451 16.79436 0.00000 16.79436 0.00000
+ 452 16.84365 0.00000 16.84365 0.00000
+ 453 17.03418 0.00000 17.03418 0.00000
+ 454 17.04734 0.00000 17.04734 0.00000
+ 455 17.06095 0.00000 17.06095 0.00000
+ 456 17.08150 0.00000 17.08150 0.00000
+ 457 17.12088 0.00000 17.12088 0.00000
+ 458 17.12675 0.00000 17.12675 0.00000
+ 459 17.27881 0.00000 17.27881 0.00000
+
+Fermi level: 5.17458
+
+Gap: 4.713 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03235 0.09569 -0.03499
+ 1 Mg 0.11110 0.01878 -0.06133
+ 2 Mg 0.06941 -0.07849 -0.02119
+ 3 Mg -0.03314 -0.00560 0.01829
+ 4 Mg 0.06108 -0.03544 -0.02400
+ 5 Mg -0.01870 -0.05872 0.04303
+ 6 Mg -0.10350 0.01822 -0.04887
+ 7 Mg -0.00063 -0.00011 0.00035
+ 8 Mg 0.00000 -0.00000 -0.00000
+ 9 Mg -0.09278 -0.04069 -0.00887
+ 10 Mg -0.05987 0.04544 0.00034
+ 11 Mg -0.00136 0.06138 0.03412
+ 12 Mg 0.02002 0.00338 -0.01105
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.04594 0.08112 -0.05839
+ 15 Mg -0.04206 -0.02714 -0.05581
+ 16 Mg -0.04936 0.01667 0.08734
+ 17 Mg 0.00666 0.03684 -0.10969
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00666 -0.03684 0.10969
+ 20 Mg -0.02666 -0.05819 -0.06611
+ 21 Mg 0.01830 0.02313 0.06893
+ 22 Mg 0.04143 0.05277 -0.03259
+ 23 Mg 0.01337 0.06387 0.02598
+ 24 Mg -0.00000 0.00000 0.00000
+ 25 Mg -0.01337 -0.06387 -0.02598
+ 26 Mg -0.04143 -0.05277 0.03259
+ 27 Mg -0.01830 -0.02313 -0.06893
+ 28 Mg 0.02666 0.05819 0.06611
+ 29 Mg 0.00063 0.00011 -0.00035
+ 30 Mg 0.10350 -0.01822 0.04887
+ 31 Mg 0.04936 -0.01667 -0.08734
+ 32 Mg 0.04206 0.02714 0.05581
+ 33 Mg 0.04594 -0.08112 0.05839
+ 34 Mg -0.02002 -0.00338 0.01105
+ 35 Mg 0.00136 -0.06138 -0.03412
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.05987 -0.04544 -0.00034
+ 38 Mg 0.09278 0.04069 0.00887
+ 39 Mg -0.11110 -0.01878 0.06133
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.01870 0.05872 -0.04303
+ 42 Mg -0.06108 0.03544 0.02400
+ 43 Mg 0.03314 0.00560 -0.01829
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.06941 0.07849 0.02119
+ 46 Mg -0.03235 -0.09569 0.03499
+ 47 O -0.03269 0.03501 -0.03388
+ 48 O 0.02705 -0.01257 -0.04987
+ 49 O 0.00094 -0.02511 -0.03462
+ 50 O 0.00090 0.01904 -0.00200
+ 51 O -0.02705 0.01257 0.04987
+ 52 O -0.02563 0.00916 0.05703
+ 53 O 0.03269 -0.03501 0.03388
+ 54 O 0.03844 0.02643 -0.05422
+ 55 O -0.05772 -0.02325 -0.01102
+ 56 O -0.00090 -0.01904 0.00200
+ 57 O 0.01634 -0.00835 -0.04406
+ 58 O -0.00094 0.02511 0.03462
+ 59 O -0.03176 0.02879 0.03514
+ 60 O 0.04254 0.01830 0.01156
+ 61 O -0.03842 0.01015 -0.06649
+ 62 O 0.01623 -0.00966 -0.04068
+ 63 O 0.07082 -0.00796 -0.00610
+ 64 O 0.02058 -0.03705 0.04056
+ 65 O -0.01929 0.02736 -0.02656
+ 66 O 0.03936 0.01905 0.00999
+ 67 O 0.01745 -0.03413 0.02116
+ 68 O 0.01754 -0.05350 0.02109
+ 69 O -0.03768 -0.04052 0.00319
+ 70 O 0.02277 0.02912 0.02154
+ 71 O 0.00348 -0.06463 -0.01348
+ 72 O -0.02226 0.05270 -0.01849
+ 73 O 0.05164 0.02587 0.00643
+ 74 O -0.03936 -0.01905 -0.00999
+ 75 O 0.01929 -0.02736 0.02656
+ 76 O -0.07082 0.00796 0.00610
+ 77 O -0.01623 0.00966 0.04068
+ 78 O 0.03842 -0.01015 0.06649
+ 79 O 0.00693 -0.01772 -0.00232
+ 80 O 0.02226 -0.05270 0.01849
+ 81 O -0.00348 0.06463 0.01348
+ 82 O 0.03768 0.04052 -0.00319
+ 83 O -0.01754 0.05350 -0.02109
+ 84 O -0.01745 0.03413 -0.02116
+ 85 O 0.05772 0.02325 0.01102
+ 86 O -0.03844 -0.02643 0.05422
+ 87 O -0.05164 -0.02587 -0.00643
+ 88 O 0.02563 -0.00916 -0.05703
+ 89 O -0.04254 -0.01830 -0.01156
+ 90 O 0.03176 -0.02879 -0.03514
+ 91 O -0.00693 0.01772 0.00232
+ 92 O -0.01634 0.00835 0.04406
+ 93 O -0.02058 0.03705 -0.04056
+ 94 O -0.02277 -0.02912 -0.02154
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.305050 0.068886 7.816758 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.636889 -2.182197 7.127024 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.183563 5.273169 7.818880 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.433603 2.892577 7.094242 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.864775 0.141204 7.794796 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.714853 0.571775 6.386667 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.638163 -2.181574 7.127696 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000005 -1.736482 5.671326 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.021339 5.197058 7.794884 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.576731 5.648739 6.379939 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711864 2.902534 7.092888 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855085 3.328426 5.670765 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.414092 0.597821 6.367406 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.850620 1.010377 4.955173 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.723366 1.453957 3.565710 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136341 -1.759305 5.748570 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000239 -0.845416 2.758414 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.592352 5.697053 6.440204 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.002601 6.079768 4.971230 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.562128 6.517815 3.539658 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.281611 3.336900 5.674253 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.857224 4.187851 2.832731 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.986515 1.006936 4.967327 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421786 1.444983 3.535754 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.832034 1.827698 2.066781 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136585 -0.868240 2.835659 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.498417 -0.423147 1.379289 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.147752 6.070794 4.941275 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.573767 6.514374 3.551812 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.010295 6.926930 2.139579 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279472 4.196325 2.836220 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712523 4.622217 1.414096 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.001118 1.876012 2.127046 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.445725 2.327693 0.712100 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.773469 -0.422525 1.379960 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139240 6.952976 2.120318 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.559612 7.383547 0.712189 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.857990 4.632174 1.412743 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.607950 2.251582 0.688105 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.729437 7.455864 0.690227 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280571 -0.141376 4.598021 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.281380 7.672185 3.888869 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.419642 4.912130 4.600550 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136464 2.605985 3.898778 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856993 -0.147434 4.618115 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.838693 0.287781 3.196550 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856184 7.666127 3.908963 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.846831 8.102423 2.482991 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.269704 8.535804 1.068458 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712077 4.918766 4.608206 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.990528 5.353375 3.190136 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.004745 2.612621 3.906434 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.694827 3.048384 2.484462 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.135296 3.473157 1.065252 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.711619 0.289672 3.189158 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.914238 0.768527 1.885421 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.846030 1.158016 0.355257 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721303 8.101802 2.486055 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.800730 8.434622 1.132105 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.600848 6.293455 8.132960 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.855880 5.354443 3.189817 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.717428 5.777721 1.776685 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.987376 6.210254 0.359670 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570042 3.046236 2.490256 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000460 3.473299 1.062643 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.559358 1.310515 8.155952 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.290041 0.722573 1.776683 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.823539 1.231296 0.374024 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.225117 -0.909871 7.374880 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.421643 6.366734 8.151728 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.338625 6.756224 6.621564 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.712768 7.235079 5.317826 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424861 5.787067 1.772347 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.865029 6.214236 0.351033 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424847 4.051452 7.444342 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.562990 1.314497 8.147314 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141815 1.747030 6.730300 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568507 2.170308 5.317168 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.845318 -1.011054 7.438527 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422445 -0.577672 6.023993 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.865654 6.802178 6.730302 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.414307 7.236970 5.310435 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.710909 4.051594 7.441733 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.270440 4.476367 6.022523 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000475 1.737684 6.734638 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.566141 2.171376 5.316849 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703083 -0.577051 6.020930 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.854344 4.478515 6.016729 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:02:15 -479.078280 -3.71 -0.0000
+iter: 2 16:02:22 -479.077063 -4.76 -3.50 -0.0000
+iter: 3 16:02:29 -479.075317c -4.75 -3.57 -0.0000
+iter: 4 16:02:36 -479.075238c -5.59 -3.82 -0.0000
+iter: 5 16:02:43 -479.075069c -5.10 -3.92 -0.0000
+iter: 6 16:02:51 -479.075088c -6.02 -4.36c -0.0000
+iter: 7 16:02:58 -479.075073c -6.53 -4.37c -0.0000
+iter: 8 16:03:05 -479.075069c -7.19 -4.54c -0.0000
+iter: 9 16:03:12 -479.075067c -7.74c -4.77c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +243.210754
+Potential: -45.090047
+External: +0.000000
+XC: -669.663071
+Entropy (-ST): -0.340858
+Local: -7.362274
+SIC: +0.000000
+--------------------------
+Free energy: -479.245496
+Extrapolated: -479.075067
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.58818 1.00000 -67.58818 1.00000
+ 1 -67.58742 1.00000 -67.58742 1.00000
+ 2 -67.58437 1.00000 -67.58437 1.00000
+ 3 -67.58370 1.00000 -67.58370 1.00000
+ 4 -67.56639 1.00000 -67.56639 1.00000
+ 5 -67.56633 1.00000 -67.56633 1.00000
+ 6 -67.56479 1.00000 -67.56479 1.00000
+ 7 -67.56476 1.00000 -67.56476 1.00000
+ 8 -67.55752 1.00000 -67.55752 1.00000
+ 9 -67.55740 1.00000 -67.55740 1.00000
+ 10 -67.55592 1.00000 -67.55592 1.00000
+ 11 -67.55586 1.00000 -67.55586 1.00000
+ 12 -67.54897 1.00000 -67.54897 1.00000
+ 13 -67.54890 1.00000 -67.54890 1.00000
+ 14 -67.54810 1.00000 -67.54810 1.00000
+ 15 -67.54809 1.00000 -67.54809 1.00000
+ 16 -67.54634 1.00000 -67.54634 1.00000
+ 17 -67.54633 1.00000 -67.54633 1.00000
+ 18 -67.54555 1.00000 -67.54555 1.00000
+ 19 -67.54553 1.00000 -67.54553 1.00000
+ 20 -67.54331 1.00000 -67.54331 1.00000
+ 21 -67.52052 1.00000 -67.52052 1.00000
+ 22 -67.50654 1.00000 -67.50654 1.00000
+ 23 -67.50651 1.00000 -67.50651 1.00000
+ 24 -67.49517 1.00000 -67.49517 1.00000
+ 25 -67.48669 1.00000 -67.48669 1.00000
+ 26 -67.48669 1.00000 -67.48669 1.00000
+ 27 -67.40621 1.00000 -67.40621 1.00000
+ 28 -67.40617 1.00000 -67.40617 1.00000
+ 29 -67.39900 1.00000 -67.39900 1.00000
+ 30 -67.39897 1.00000 -67.39897 1.00000
+ 31 -67.39622 1.00000 -67.39622 1.00000
+ 32 -67.39617 1.00000 -67.39617 1.00000
+ 33 -67.39433 1.00000 -67.39433 1.00000
+ 34 -67.39416 1.00000 -67.39416 1.00000
+ 35 -67.38626 1.00000 -67.38626 1.00000
+ 36 -67.38605 1.00000 -67.38605 1.00000
+ 37 -67.38424 1.00000 -67.38424 1.00000
+ 38 -67.38403 1.00000 -67.38403 1.00000
+ 39 -67.37729 1.00000 -67.37729 1.00000
+ 40 -67.37719 1.00000 -67.37719 1.00000
+ 41 -67.27485 1.00000 -67.27485 1.00000
+ 42 -67.27483 1.00000 -67.27483 1.00000
+ 43 -67.27482 1.00000 -67.27482 1.00000
+ 44 -67.27480 1.00000 -67.27480 1.00000
+ 45 -67.25769 1.00000 -67.25769 1.00000
+ 46 -67.25769 1.00000 -67.25769 1.00000
+ 47 -34.39673 1.00000 -34.39673 1.00000
+ 48 -34.38370 1.00000 -34.38370 1.00000
+ 49 -34.38159 1.00000 -34.38159 1.00000
+ 50 -34.37734 1.00000 -34.37734 1.00000
+ 51 -34.37680 1.00000 -34.37680 1.00000
+ 52 -34.37499 1.00000 -34.37499 1.00000
+ 53 -34.37160 1.00000 -34.37160 1.00000
+ 54 -34.37028 1.00000 -34.37028 1.00000
+ 55 -34.37027 1.00000 -34.37027 1.00000
+ 56 -34.36757 1.00000 -34.36757 1.00000
+ 57 -34.36002 1.00000 -34.36002 1.00000
+ 58 -34.35994 1.00000 -34.35994 1.00000
+ 59 -34.35977 1.00000 -34.35977 1.00000
+ 60 -34.35884 1.00000 -34.35884 1.00000
+ 61 -34.35615 1.00000 -34.35615 1.00000
+ 62 -34.35448 1.00000 -34.35448 1.00000
+ 63 -34.35433 1.00000 -34.35433 1.00000
+ 64 -34.35274 1.00000 -34.35274 1.00000
+ 65 -34.35143 1.00000 -34.35143 1.00000
+ 66 -34.34836 1.00000 -34.34836 1.00000
+ 67 -34.34369 1.00000 -34.34369 1.00000
+ 68 -34.34311 1.00000 -34.34311 1.00000
+ 69 -34.34310 1.00000 -34.34310 1.00000
+ 70 -34.34260 1.00000 -34.34260 1.00000
+ 71 -34.34208 1.00000 -34.34208 1.00000
+ 72 -34.34055 1.00000 -34.34055 1.00000
+ 73 -34.34032 1.00000 -34.34032 1.00000
+ 74 -34.33801 1.00000 -34.33801 1.00000
+ 75 -34.33734 1.00000 -34.33734 1.00000
+ 76 -34.33688 1.00000 -34.33688 1.00000
+ 77 -34.33593 1.00000 -34.33593 1.00000
+ 78 -34.33356 1.00000 -34.33356 1.00000
+ 79 -34.33334 1.00000 -34.33334 1.00000
+ 80 -34.33233 1.00000 -34.33233 1.00000
+ 81 -34.33102 1.00000 -34.33102 1.00000
+ 82 -34.33030 1.00000 -34.33030 1.00000
+ 83 -34.32917 1.00000 -34.32917 1.00000
+ 84 -34.32891 1.00000 -34.32891 1.00000
+ 85 -34.32884 1.00000 -34.32884 1.00000
+ 86 -34.32655 1.00000 -34.32655 1.00000
+ 87 -34.32582 1.00000 -34.32582 1.00000
+ 88 -34.32420 1.00000 -34.32420 1.00000
+ 89 -34.32404 1.00000 -34.32404 1.00000
+ 90 -34.32268 1.00000 -34.32268 1.00000
+ 91 -34.32229 1.00000 -34.32229 1.00000
+ 92 -34.32227 1.00000 -34.32227 1.00000
+ 93 -34.32147 1.00000 -34.32147 1.00000
+ 94 -34.32108 1.00000 -34.32108 1.00000
+ 95 -34.32061 1.00000 -34.32061 1.00000
+ 96 -34.31968 1.00000 -34.31968 1.00000
+ 97 -34.31923 1.00000 -34.31923 1.00000
+ 98 -34.31921 1.00000 -34.31921 1.00000
+ 99 -34.31877 1.00000 -34.31877 1.00000
+ 100 -34.31857 1.00000 -34.31857 1.00000
+ 101 -34.31678 1.00000 -34.31678 1.00000
+ 102 -34.31529 1.00000 -34.31529 1.00000
+ 103 -34.31387 1.00000 -34.31387 1.00000
+ 104 -34.31369 1.00000 -34.31369 1.00000
+ 105 -34.31043 1.00000 -34.31043 1.00000
+ 106 -34.30888 1.00000 -34.30888 1.00000
+ 107 -34.30832 1.00000 -34.30832 1.00000
+ 108 -34.30472 1.00000 -34.30472 1.00000
+ 109 -34.30422 1.00000 -34.30422 1.00000
+ 110 -34.29818 1.00000 -34.29818 1.00000
+ 111 -34.29325 1.00000 -34.29325 1.00000
+ 112 -34.29222 1.00000 -34.29222 1.00000
+ 113 -34.28574 1.00000 -34.28574 1.00000
+ 114 -34.28393 1.00000 -34.28393 1.00000
+ 115 -34.28084 1.00000 -34.28084 1.00000
+ 116 -34.27884 1.00000 -34.27884 1.00000
+ 117 -34.27866 1.00000 -34.27866 1.00000
+ 118 -34.27787 1.00000 -34.27787 1.00000
+ 119 -34.27086 1.00000 -34.27086 1.00000
+ 120 -34.26518 1.00000 -34.26518 1.00000
+ 121 -34.26435 1.00000 -34.26435 1.00000
+ 122 -34.26197 1.00000 -34.26197 1.00000
+ 123 -34.25947 1.00000 -34.25947 1.00000
+ 124 -34.25903 1.00000 -34.25903 1.00000
+ 125 -34.25671 1.00000 -34.25671 1.00000
+ 126 -34.25666 1.00000 -34.25666 1.00000
+ 127 -34.25456 1.00000 -34.25456 1.00000
+ 128 -34.21469 1.00000 -34.21469 1.00000
+ 129 -34.20927 1.00000 -34.20927 1.00000
+ 130 -34.20127 1.00000 -34.20127 1.00000
+ 131 -34.19644 1.00000 -34.19644 1.00000
+ 132 -34.19316 1.00000 -34.19316 1.00000
+ 133 -34.19237 1.00000 -34.19237 1.00000
+ 134 -34.18947 1.00000 -34.18947 1.00000
+ 135 -34.18441 1.00000 -34.18441 1.00000
+ 136 -34.18437 1.00000 -34.18437 1.00000
+ 137 -34.18271 1.00000 -34.18271 1.00000
+ 138 -34.18109 1.00000 -34.18109 1.00000
+ 139 -34.18042 1.00000 -34.18042 1.00000
+ 140 -34.17749 1.00000 -34.17749 1.00000
+ 141 -34.17733 1.00000 -34.17733 1.00000
+ 142 -34.17651 1.00000 -34.17651 1.00000
+ 143 -34.17440 1.00000 -34.17440 1.00000
+ 144 -34.17389 1.00000 -34.17389 1.00000
+ 145 -34.17373 1.00000 -34.17373 1.00000
+ 146 -34.17216 1.00000 -34.17216 1.00000
+ 147 -34.17173 1.00000 -34.17173 1.00000
+ 148 -34.16984 1.00000 -34.16984 1.00000
+ 149 -34.16895 1.00000 -34.16895 1.00000
+ 150 -34.16367 1.00000 -34.16367 1.00000
+ 151 -34.16320 1.00000 -34.16320 1.00000
+ 152 -34.16033 1.00000 -34.16033 1.00000
+ 153 -34.15760 1.00000 -34.15760 1.00000
+ 154 -34.15613 1.00000 -34.15613 1.00000
+ 155 -34.15605 1.00000 -34.15605 1.00000
+ 156 -34.15507 1.00000 -34.15507 1.00000
+ 157 -34.15477 1.00000 -34.15477 1.00000
+ 158 -34.15005 1.00000 -34.15005 1.00000
+ 159 -34.14964 1.00000 -34.14964 1.00000
+ 160 -34.14914 1.00000 -34.14914 1.00000
+ 161 -34.14909 1.00000 -34.14909 1.00000
+ 162 -34.14677 1.00000 -34.14677 1.00000
+ 163 -34.14472 1.00000 -34.14472 1.00000
+ 164 -34.13969 1.00000 -34.13969 1.00000
+ 165 -34.13918 1.00000 -34.13918 1.00000
+ 166 -34.13632 1.00000 -34.13632 1.00000
+ 167 -34.13602 1.00000 -34.13602 1.00000
+ 168 -34.13453 1.00000 -34.13453 1.00000
+ 169 -34.13168 1.00000 -34.13168 1.00000
+ 170 -34.05985 1.00000 -34.05985 1.00000
+ 171 -34.05874 1.00000 -34.05874 1.00000
+ 172 -34.05847 1.00000 -34.05847 1.00000
+ 173 -34.05800 1.00000 -34.05800 1.00000
+ 174 -34.05793 1.00000 -34.05793 1.00000
+ 175 -34.05762 1.00000 -34.05762 1.00000
+ 176 -34.05753 1.00000 -34.05753 1.00000
+ 177 -34.05718 1.00000 -34.05718 1.00000
+ 178 -34.04220 1.00000 -34.04220 1.00000
+ 179 -34.04155 1.00000 -34.04155 1.00000
+ 180 -34.04138 1.00000 -34.04138 1.00000
+ 181 -34.04059 1.00000 -34.04059 1.00000
+ 182 -34.03471 1.00000 -34.03471 1.00000
+ 183 -34.03330 1.00000 -34.03330 1.00000
+ 184 -34.03276 1.00000 -34.03276 1.00000
+ 185 -34.03199 1.00000 -34.03199 1.00000
+ 186 -34.01604 1.00000 -34.01604 1.00000
+ 187 -34.01599 1.00000 -34.01599 1.00000
+ 188 -12.69189 1.00000 -12.69189 1.00000
+ 189 -12.10677 1.00000 -12.10677 1.00000
+ 190 -12.08639 1.00000 -12.08639 1.00000
+ 191 -12.04192 1.00000 -12.04192 1.00000
+ 192 -12.01974 1.00000 -12.01974 1.00000
+ 193 -11.99360 1.00000 -11.99360 1.00000
+ 194 -11.97584 1.00000 -11.97584 1.00000
+ 195 -11.94045 1.00000 -11.94045 1.00000
+ 196 -11.90198 1.00000 -11.90198 1.00000
+ 197 -11.84738 1.00000 -11.84738 1.00000
+ 198 -11.80926 1.00000 -11.80926 1.00000
+ 199 -11.79996 1.00000 -11.79996 1.00000
+ 200 -11.70965 1.00000 -11.70965 1.00000
+ 201 -11.62477 1.00000 -11.62477 1.00000
+ 202 -11.60051 1.00000 -11.60051 1.00000
+ 203 -11.59091 1.00000 -11.59091 1.00000
+ 204 -11.54877 1.00000 -11.54877 1.00000
+ 205 -11.47522 1.00000 -11.47522 1.00000
+ 206 -11.43990 1.00000 -11.43990 1.00000
+ 207 -11.43460 1.00000 -11.43460 1.00000
+ 208 -11.40958 1.00000 -11.40958 1.00000
+ 209 -11.39251 1.00000 -11.39251 1.00000
+ 210 -11.38886 1.00000 -11.38886 1.00000
+ 211 -11.38501 1.00000 -11.38501 1.00000
+ 212 -11.34968 1.00000 -11.34968 1.00000
+ 213 -11.31091 1.00000 -11.31091 1.00000
+ 214 -11.30983 1.00000 -11.30983 1.00000
+ 215 -11.29556 1.00000 -11.29556 1.00000
+ 216 -11.28007 1.00000 -11.28007 1.00000
+ 217 -11.27867 1.00000 -11.27867 1.00000
+ 218 -11.26506 1.00000 -11.26506 1.00000
+ 219 -11.25312 1.00000 -11.25312 1.00000
+ 220 -11.24930 1.00000 -11.24930 1.00000
+ 221 -11.24916 1.00000 -11.24916 1.00000
+ 222 -11.23404 1.00000 -11.23404 1.00000
+ 223 -11.21483 1.00000 -11.21483 1.00000
+ 224 -11.21195 1.00000 -11.21195 1.00000
+ 225 -11.19751 1.00000 -11.19751 1.00000
+ 226 -11.18986 1.00000 -11.18986 1.00000
+ 227 -11.18041 1.00000 -11.18041 1.00000
+ 228 -11.15883 1.00000 -11.15883 1.00000
+ 229 -11.15059 1.00000 -11.15059 1.00000
+ 230 -11.00200 1.00000 -11.00200 1.00000
+ 231 -10.87610 1.00000 -10.87610 1.00000
+ 232 -10.85699 1.00000 -10.85699 1.00000
+ 233 -10.84014 1.00000 -10.84014 1.00000
+ 234 -10.81133 1.00000 -10.81133 1.00000
+ 235 -10.80600 1.00000 -10.80600 1.00000
+ 236 0.17501 1.00000 0.17501 1.00000
+ 237 0.17585 1.00000 0.17585 1.00000
+ 238 0.17588 1.00000 0.17588 1.00000
+ 239 0.27847 1.00000 0.27847 1.00000
+ 240 0.72047 1.00000 0.72047 1.00000
+ 241 0.72599 1.00000 0.72599 1.00000
+ 242 0.72617 1.00000 0.72617 1.00000
+ 243 1.01004 1.00000 1.01004 1.00000
+ 244 1.01041 1.00000 1.01041 1.00000
+ 245 1.01864 1.00000 1.01864 1.00000
+ 246 1.01896 1.00000 1.01896 1.00000
+ 247 1.06483 1.00000 1.06483 1.00000
+ 248 1.11591 1.00000 1.11591 1.00000
+ 249 1.17923 1.00000 1.17923 1.00000
+ 250 1.20469 1.00000 1.20469 1.00000
+ 251 1.20563 1.00000 1.20563 1.00000
+ 252 1.24083 1.00000 1.24083 1.00000
+ 253 1.25321 1.00000 1.25321 1.00000
+ 254 1.26607 1.00000 1.26607 1.00000
+ 255 1.28271 1.00000 1.28271 1.00000
+ 256 1.28798 1.00000 1.28798 1.00000
+ 257 1.30307 1.00000 1.30307 1.00000
+ 258 1.32173 1.00000 1.32173 1.00000
+ 259 1.33855 1.00000 1.33855 1.00000
+ 260 1.36695 1.00000 1.36695 1.00000
+ 261 1.37819 1.00000 1.37819 1.00000
+ 262 1.39185 1.00000 1.39185 1.00000
+ 263 1.39696 1.00000 1.39696 1.00000
+ 264 1.42729 1.00000 1.42729 1.00000
+ 265 1.50977 1.00000 1.50977 1.00000
+ 266 1.52323 1.00000 1.52323 1.00000
+ 267 1.55497 1.00000 1.55497 1.00000
+ 268 1.56515 1.00000 1.56515 1.00000
+ 269 1.60247 1.00000 1.60247 1.00000
+ 270 1.71945 1.00000 1.71945 1.00000
+ 271 1.74620 1.00000 1.74620 1.00000
+ 272 1.79168 1.00000 1.79168 1.00000
+ 273 1.79839 1.00000 1.79839 1.00000
+ 274 1.82903 1.00000 1.82903 1.00000
+ 275 1.91205 1.00000 1.91205 1.00000
+ 276 1.94883 1.00000 1.94883 1.00000
+ 277 2.04980 1.00000 2.04980 1.00000
+ 278 2.06767 1.00000 2.06767 1.00000
+ 279 2.09308 1.00000 2.09308 1.00000
+ 280 2.12661 1.00000 2.12661 1.00000
+ 281 2.16487 1.00000 2.16487 1.00000
+ 282 2.17231 1.00000 2.17231 1.00000
+ 283 2.21275 1.00000 2.21275 1.00000
+ 284 2.23114 1.00000 2.23114 1.00000
+ 285 2.23321 1.00000 2.23321 1.00000
+ 286 2.26894 1.00000 2.26894 1.00000
+ 287 2.29498 1.00000 2.29498 1.00000
+ 288 2.36024 1.00000 2.36024 1.00000
+ 289 2.40303 1.00000 2.40303 1.00000
+ 290 2.44075 1.00000 2.44075 1.00000
+ 291 2.52754 1.00000 2.52754 1.00000
+ 292 2.59338 1.00000 2.59338 1.00000
+ 293 2.61629 1.00000 2.61629 1.00000
+ 294 2.63664 1.00000 2.63664 1.00000
+ 295 2.64928 1.00000 2.64928 1.00000
+ 296 2.79293 1.00000 2.79293 1.00000
+ 297 2.88879 1.00000 2.88879 1.00000
+ 298 2.98516 1.00000 2.98516 1.00000
+ 299 2.99710 1.00000 2.99710 1.00000
+ 300 3.00099 1.00000 3.00099 1.00000
+ 301 3.01038 1.00000 3.01038 1.00000
+ 302 3.02188 1.00000 3.02188 1.00000
+ 303 3.02345 1.00000 3.02345 1.00000
+ 304 3.05906 1.00000 3.05906 1.00000
+ 305 3.17221 1.00000 3.17221 1.00000
+ 306 3.18569 1.00000 3.18569 1.00000
+ 307 3.49630 1.00000 3.49630 1.00000
+ 308 3.50557 1.00000 3.50557 1.00000
+ 309 3.52995 1.00000 3.52995 1.00000
+ 310 3.53752 1.00000 3.53752 1.00000
+ 311 3.56375 1.00000 3.56375 1.00000
+ 312 3.56793 1.00000 3.56793 1.00000
+ 313 3.57911 1.00000 3.57911 1.00000
+ 314 3.58437 1.00000 3.58437 1.00000
+ 315 3.58898 1.00000 3.58898 1.00000
+ 316 3.60614 1.00000 3.60614 1.00000
+ 317 3.61829 1.00000 3.61829 1.00000
+ 318 3.67678 1.00000 3.67678 1.00000
+ 319 3.67760 1.00000 3.67760 1.00000
+ 320 3.69318 1.00000 3.69318 1.00000
+ 321 3.70230 1.00000 3.70230 1.00000
+ 322 3.70892 1.00000 3.70892 1.00000
+ 323 3.70960 1.00000 3.70960 1.00000
+ 324 3.74936 1.00000 3.74936 1.00000
+ 325 3.76793 1.00000 3.76793 1.00000
+ 326 3.79607 1.00000 3.79607 1.00000
+ 327 3.80178 1.00000 3.80178 1.00000
+ 328 3.82602 1.00000 3.82602 1.00000
+ 329 3.84742 1.00000 3.84742 1.00000
+ 330 3.86471 1.00000 3.86471 1.00000
+ 331 3.87370 1.00000 3.87370 1.00000
+ 332 3.88405 1.00000 3.88405 1.00000
+ 333 3.88440 1.00000 3.88440 1.00000
+ 334 3.89203 1.00000 3.89203 1.00000
+ 335 3.89850 1.00000 3.89850 1.00000
+ 336 3.92277 1.00000 3.92277 1.00000
+ 337 3.94187 1.00000 3.94187 1.00000
+ 338 3.95110 1.00000 3.95110 1.00000
+ 339 3.95862 1.00000 3.95862 1.00000
+ 340 3.97731 0.99999 3.97731 0.99999
+ 341 3.98999 0.99999 3.98999 0.99999
+ 342 3.99146 0.99999 3.99146 0.99999
+ 343 4.01985 0.99999 4.01985 0.99999
+ 344 4.02818 0.99999 4.02818 0.99999
+ 345 4.07104 0.99999 4.07104 0.99999
+ 346 4.07641 0.99998 4.07641 0.99998
+ 347 4.08646 0.99998 4.08646 0.99998
+ 348 4.10180 0.99998 4.10180 0.99998
+ 349 4.12986 0.99997 4.12986 0.99997
+ 350 4.13327 0.99997 4.13327 0.99997
+ 351 4.15134 0.99997 4.15134 0.99997
+ 352 4.16222 0.99996 4.16222 0.99996
+ 353 4.16744 0.99996 4.16744 0.99996
+ 354 4.19647 0.99995 4.19647 0.99995
+ 355 4.22237 0.99993 4.22237 0.99993
+ 356 4.22861 0.99993 4.22861 0.99993
+ 357 4.22886 0.99993 4.22886 0.99993
+ 358 4.23764 0.99992 4.23764 0.99992
+ 359 4.28803 0.99987 4.28803 0.99987
+ 360 4.29202 0.99987 4.29202 0.99987
+ 361 4.29875 0.99986 4.29875 0.99986
+ 362 4.30484 0.99985 4.30484 0.99985
+ 363 4.32945 0.99980 4.32945 0.99980
+ 364 4.36384 0.99972 4.36384 0.99972
+ 365 4.38186 0.99967 4.38186 0.99967
+ 366 4.46720 0.99923 4.46720 0.99923
+ 367 4.47038 0.99920 4.47038 0.99920
+ 368 4.47972 0.99912 4.47972 0.99912
+ 369 4.52192 0.99866 4.52192 0.99866
+ 370 4.58203 0.99757 4.58203 0.99757
+ 371 4.58624 0.99746 4.58624 0.99746
+ 372 4.59457 0.99724 4.59457 0.99724
+ 373 4.62897 0.99611 4.62897 0.99611
+ 374 4.62926 0.99610 4.62926 0.99610
+ 375 4.88271 0.95296 4.88271 0.95296
+ 376 4.93118 0.92580 4.93118 0.92580
+ 377 4.97917 0.88534 4.97917 0.88534
+ 378 4.98011 0.88437 4.98011 0.88437
+ 379 4.99093 0.87284 4.99093 0.87284
+ 380 9.69584 0.00000 9.69584 0.00000
+ 381 12.10020 0.00000 12.10020 0.00000
+ 382 12.12872 0.00000 12.12872 0.00000
+ 383 12.70870 0.00000 12.70870 0.00000
+ 384 12.71285 0.00000 12.71285 0.00000
+ 385 12.80882 0.00000 12.80882 0.00000
+ 386 12.82485 0.00000 12.82485 0.00000
+ 387 12.84597 0.00000 12.84597 0.00000
+ 388 12.84815 0.00000 12.84815 0.00000
+ 389 12.92451 0.00000 12.92451 0.00000
+ 390 12.93004 0.00000 12.93004 0.00000
+ 391 12.96002 0.00000 12.96002 0.00000
+ 392 13.02445 0.00000 13.02445 0.00000
+ 393 13.29663 0.00000 13.29663 0.00000
+ 394 13.34761 0.00000 13.34761 0.00000
+ 395 13.37624 0.00000 13.37624 0.00000
+ 396 13.47448 0.00000 13.47448 0.00000
+ 397 14.08700 0.00000 14.08700 0.00000
+ 398 14.12419 0.00000 14.12419 0.00000
+ 399 14.14503 0.00000 14.14503 0.00000
+ 400 14.15203 0.00000 14.15203 0.00000
+ 401 14.15967 0.00000 14.15967 0.00000
+ 402 14.16691 0.00000 14.16691 0.00000
+ 403 14.26422 0.00000 14.26422 0.00000
+ 404 14.72330 0.00000 14.72330 0.00000
+ 405 14.73458 0.00000 14.73458 0.00000
+ 406 14.74494 0.00000 14.74494 0.00000
+ 407 14.77248 0.00000 14.77248 0.00000
+ 408 14.77432 0.00000 14.77432 0.00000
+ 409 14.79996 0.00000 14.79996 0.00000
+ 410 14.97349 0.00000 14.97349 0.00000
+ 411 14.98772 0.00000 14.98772 0.00000
+ 412 15.07671 0.00000 15.07671 0.00000
+ 413 15.09517 0.00000 15.09517 0.00000
+ 414 15.10725 0.00000 15.10725 0.00000
+ 415 15.14404 0.00000 15.14404 0.00000
+ 416 15.14673 0.00000 15.14673 0.00000
+ 417 15.37596 0.00000 15.37596 0.00000
+ 418 15.40629 0.00000 15.40629 0.00000
+ 419 15.45132 0.00000 15.45132 0.00000
+ 420 15.48782 0.00000 15.48782 0.00000
+ 421 15.48815 0.00000 15.48815 0.00000
+ 422 15.52184 0.00000 15.52184 0.00000
+ 423 15.54869 0.00000 15.54869 0.00000
+ 424 15.59262 0.00000 15.59262 0.00000
+ 425 15.59492 0.00000 15.59492 0.00000
+ 426 15.66554 0.00000 15.66554 0.00000
+ 427 15.67450 0.00000 15.67450 0.00000
+ 428 15.68770 0.00000 15.68770 0.00000
+ 429 15.69794 0.00000 15.69794 0.00000
+ 430 15.75042 0.00000 15.75042 0.00000
+ 431 16.09633 0.00000 16.09633 0.00000
+ 432 16.12850 0.00000 16.12850 0.00000
+ 433 16.17412 0.00000 16.17412 0.00000
+ 434 16.20211 0.00000 16.20211 0.00000
+ 435 16.22909 0.00000 16.22909 0.00000
+ 436 16.23500 0.00000 16.23500 0.00000
+ 437 16.28288 0.00000 16.28288 0.00000
+ 438 16.29295 0.00000 16.29295 0.00000
+ 439 16.52122 0.00000 16.52122 0.00000
+ 440 16.53663 0.00000 16.53663 0.00000
+ 441 16.56860 0.00000 16.56860 0.00000
+ 442 16.60202 0.00000 16.60202 0.00000
+ 443 16.60427 0.00000 16.60427 0.00000
+ 444 16.62958 0.00000 16.62958 0.00000
+ 445 16.67022 0.00000 16.67022 0.00000
+ 446 16.68439 0.00000 16.68439 0.00000
+ 447 16.69053 0.00000 16.69053 0.00000
+ 448 16.70701 0.00000 16.70701 0.00000
+ 449 16.73848 0.00000 16.73848 0.00000
+ 450 16.75477 0.00000 16.75477 0.00000
+ 451 16.79696 0.00000 16.79696 0.00000
+ 452 16.85027 0.00000 16.85027 0.00000
+ 453 17.02873 0.00000 17.02873 0.00000
+ 454 17.03932 0.00000 17.03932 0.00000
+ 455 17.06193 0.00000 17.06193 0.00000
+ 456 17.08756 0.00000 17.08756 0.00000
+ 457 17.11902 0.00000 17.11902 0.00000
+ 458 17.12545 0.00000 17.12545 0.00000
+ 459 17.27937 0.00000 17.27937 0.00000
+
+Fermi level: 5.18356
+
+Gap: 4.705 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01680 0.05021 -0.02155
+ 1 Mg 0.06567 0.01110 -0.03625
+ 2 Mg 0.03897 -0.04079 -0.00924
+ 3 Mg -0.01834 -0.00310 0.01012
+ 4 Mg 0.06110 -0.03508 -0.01804
+ 5 Mg -0.02414 -0.05566 0.03928
+ 6 Mg -0.05783 0.01056 -0.02427
+ 7 Mg 0.00032 0.00005 -0.00018
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg -0.00962 0.01771 0.00923
+ 10 Mg -0.05871 0.04166 0.00646
+ 11 Mg 0.00568 0.05983 0.03094
+ 12 Mg 0.01500 0.00253 -0.00828
+ 13 Mg 0.00000 -0.00000 0.00000
+ 14 Mg -0.00392 0.00467 -0.00567
+ 15 Mg -0.03474 -0.02510 -0.05710
+ 16 Mg -0.00796 -0.02068 0.00048
+ 17 Mg 0.00614 0.02138 -0.05959
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00614 -0.02138 0.05959
+ 20 Mg -0.01155 -0.02738 -0.02930
+ 21 Mg 0.02355 0.02321 0.06328
+ 22 Mg 0.03659 0.05159 -0.03589
+ 23 Mg 0.00761 0.06016 0.02988
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg -0.00761 -0.06016 -0.02988
+ 26 Mg -0.03659 -0.05159 0.03589
+ 27 Mg -0.02355 -0.02321 -0.06328
+ 28 Mg 0.01155 0.02738 0.02930
+ 29 Mg -0.00032 -0.00005 0.00018
+ 30 Mg 0.05783 -0.01056 0.02427
+ 31 Mg 0.00796 0.02068 -0.00048
+ 32 Mg 0.03474 0.02510 0.05710
+ 33 Mg 0.00392 -0.00467 0.00567
+ 34 Mg -0.01500 -0.00253 0.00828
+ 35 Mg -0.00568 -0.05983 -0.03094
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.05871 -0.04166 -0.00646
+ 38 Mg 0.00962 -0.01771 -0.00923
+ 39 Mg -0.06567 -0.01110 0.03625
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.02414 0.05566 -0.03928
+ 42 Mg -0.06110 0.03508 0.01804
+ 43 Mg 0.01834 0.00310 -0.01012
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.03897 0.04079 0.00924
+ 46 Mg -0.01680 -0.05021 0.02155
+ 47 O -0.03664 0.04214 -0.04806
+ 48 O 0.02956 -0.01040 -0.06441
+ 49 O 0.00593 -0.02869 -0.04568
+ 50 O 0.00031 0.01619 -0.00178
+ 51 O -0.02956 0.01040 0.06441
+ 52 O -0.03607 0.00792 0.06620
+ 53 O 0.03664 -0.04214 0.04806
+ 54 O 0.00748 -0.00948 -0.00832
+ 55 O -0.07084 -0.02599 -0.00718
+ 56 O -0.00031 -0.01619 0.00178
+ 57 O 0.02212 -0.00767 -0.05055
+ 58 O -0.00593 0.02869 0.04568
+ 59 O -0.03387 0.03269 0.04337
+ 60 O 0.05098 0.02002 0.01020
+ 61 O -0.00554 0.01512 -0.00540
+ 62 O 0.00222 0.00431 -0.00569
+ 63 O 0.00823 0.01213 -0.00035
+ 64 O 0.03216 -0.04290 0.05053
+ 65 O -0.00236 -0.00252 -0.00505
+ 66 O 0.00691 -0.00277 0.00065
+ 67 O 0.02257 -0.04280 0.02777
+ 68 O 0.02174 -0.06706 0.02518
+ 69 O -0.04456 -0.04595 -0.00007
+ 70 O 0.03352 0.03536 0.02390
+ 71 O 0.00398 0.00094 0.00749
+ 72 O -0.02698 0.06617 -0.02228
+ 73 O 0.06548 0.02647 0.01195
+ 74 O -0.00691 0.00277 -0.00065
+ 75 O 0.00236 0.00252 0.00505
+ 76 O -0.00823 -0.01213 0.00035
+ 77 O -0.00222 -0.00431 0.00569
+ 78 O 0.00554 -0.01512 0.00540
+ 79 O 0.00574 -0.01517 -0.00156
+ 80 O 0.02698 -0.06617 0.02228
+ 81 O -0.00398 -0.00094 -0.00749
+ 82 O 0.04456 0.04595 0.00007
+ 83 O -0.02174 0.06706 -0.02518
+ 84 O -0.02257 0.04280 -0.02777
+ 85 O 0.07084 0.02599 0.00718
+ 86 O -0.00748 0.00948 0.00832
+ 87 O -0.06548 -0.02647 -0.01195
+ 88 O 0.03607 -0.00792 -0.06620
+ 89 O -0.05098 -0.02002 -0.01020
+ 90 O 0.03387 -0.03269 -0.04337
+ 91 O -0.00574 0.01517 0.00156
+ 92 O -0.02212 0.00767 0.05055
+ 93 O -0.03216 0.04290 -0.05053
+ 94 O -0.03352 -0.03536 -0.02390
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.304220 0.071475 7.815811 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.633822 -2.181678 7.125331 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.181707 5.271034 7.818344 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434556 2.892416 7.094768 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.866706 0.140514 7.793898 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715259 0.570244 6.388241 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.635383 -2.181062 7.126384 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000000 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.025111 5.195186 7.794421 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578625 5.649881 6.379634 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711487 2.904446 7.093816 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854655 3.328499 5.670527 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.412229 0.601194 6.365064 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.849093 1.009832 4.953604 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.725343 1.454858 3.569346 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136515 -1.758293 5.745628 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000065 -0.846428 2.761357 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.591666 5.695517 6.438490 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.002999 6.080121 4.973423 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.560594 6.519091 3.538643 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.282082 3.338956 5.674712 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.857696 4.185795 2.832272 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.984981 1.005660 4.968342 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421388 1.444629 3.533562 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.832720 1.829234 2.068494 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136580 -0.868241 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.501197 -0.423660 1.380601 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.149729 6.069893 4.937638 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.575294 6.514919 3.553381 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.012158 6.923557 2.141920 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279041 4.196252 2.836458 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712900 4.620305 1.413169 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.003012 1.874870 2.127351 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.449497 2.329565 0.712563 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.770402 -0.423043 1.381654 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139645 6.954507 2.118744 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.557681 7.384237 0.713087 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.858942 4.632335 1.412217 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.606094 2.253716 0.688640 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.728607 7.453276 0.691174 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.279463 -0.140447 4.596860 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.282359 7.672034 3.887317 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.419616 4.911475 4.599671 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136455 2.606431 3.898735 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.857972 -0.147284 4.619667 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.837857 0.287796 3.198405 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.855076 7.665198 3.910125 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848191 8.103607 2.481088 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.267754 8.535319 1.068141 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712068 4.918320 4.608249 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.991118 5.353391 3.188689 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.004770 2.613276 3.907313 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.693864 3.049142 2.485389 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136792 3.473493 1.065546 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.710170 0.289827 3.186581 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.914746 0.768808 1.885899 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.848586 1.157495 0.354999 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721947 8.100794 2.487473 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.800442 8.433893 1.132403 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.600269 6.292990 8.133082 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856448 5.353363 3.190515 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716849 5.776020 1.777222 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.986319 6.209155 0.359858 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570591 3.046979 2.490846 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000428 3.470837 1.061946 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.558771 1.312215 8.155418 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.291777 0.723183 1.776736 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.824117 1.231761 0.373903 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.224829 -0.909142 7.374582 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.424199 6.367256 8.151986 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.339133 6.755943 6.621085 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.714216 7.234924 5.320403 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425005 5.786643 1.772315 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.865616 6.212536 0.351566 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424815 4.053914 7.445038 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.561932 1.315596 8.147127 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141235 1.748731 6.729763 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567938 2.171388 5.316470 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.843367 -1.010568 7.438843 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.423805 -0.578856 6.025897 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.867390 6.801568 6.730249 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.413470 7.236955 5.308580 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712406 4.051258 7.441438 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.269477 4.475609 6.021595 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000619 1.738107 6.734669 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.566731 2.171360 5.318295 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.702440 -0.576043 6.019511 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853795 4.477772 6.016139 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:03:26 -479.081772 -3.89 -0.0000
+iter: 2 16:03:34 -479.081506 -4.88 -3.72 -0.0000
+iter: 3 16:03:42 -479.081023c -5.31 -3.77 -0.0000
+iter: 4 16:03:49 -479.080992c -6.08 -3.94 -0.0000
+iter: 5 16:03:56 -479.080953c -5.52 -4.04c -0.0000
+iter: 6 16:04:04 -479.080948c -6.40 -4.49c -0.0000
+iter: 7 16:04:11 -479.080925c -7.26 -4.52c -0.0000
+iter: 8 16:04:18 -479.080926c -7.78c -4.66c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +243.187486
+Potential: -45.069171
+External: +0.000000
+XC: -669.667820
+Entropy (-ST): -0.341023
+Local: -7.360909
+SIC: +0.000000
+--------------------------
+Free energy: -479.251438
+Extrapolated: -479.080926
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.58164 1.00000 -67.58164 1.00000
+ 1 -67.58084 1.00000 -67.58084 1.00000
+ 2 -67.57782 1.00000 -67.57782 1.00000
+ 3 -67.57713 1.00000 -67.57713 1.00000
+ 4 -67.56610 1.00000 -67.56610 1.00000
+ 5 -67.56607 1.00000 -67.56607 1.00000
+ 6 -67.56450 1.00000 -67.56450 1.00000
+ 7 -67.56448 1.00000 -67.56448 1.00000
+ 8 -67.55966 1.00000 -67.55966 1.00000
+ 9 -67.55955 1.00000 -67.55955 1.00000
+ 10 -67.55807 1.00000 -67.55807 1.00000
+ 11 -67.55801 1.00000 -67.55801 1.00000
+ 12 -67.55159 1.00000 -67.55159 1.00000
+ 13 -67.55153 1.00000 -67.55153 1.00000
+ 14 -67.55094 1.00000 -67.55094 1.00000
+ 15 -67.55094 1.00000 -67.55094 1.00000
+ 16 -67.54981 1.00000 -67.54981 1.00000
+ 17 -67.54800 1.00000 -67.54800 1.00000
+ 18 -67.54800 1.00000 -67.54800 1.00000
+ 19 -67.54743 1.00000 -67.54743 1.00000
+ 20 -67.54742 1.00000 -67.54742 1.00000
+ 21 -67.52895 1.00000 -67.52895 1.00000
+ 22 -67.51611 1.00000 -67.51611 1.00000
+ 23 -67.51609 1.00000 -67.51609 1.00000
+ 24 -67.48922 1.00000 -67.48922 1.00000
+ 25 -67.48206 1.00000 -67.48206 1.00000
+ 26 -67.48205 1.00000 -67.48205 1.00000
+ 27 -67.40573 1.00000 -67.40573 1.00000
+ 28 -67.40571 1.00000 -67.40571 1.00000
+ 29 -67.39966 1.00000 -67.39966 1.00000
+ 30 -67.39958 1.00000 -67.39958 1.00000
+ 31 -67.39149 1.00000 -67.39149 1.00000
+ 32 -67.39146 1.00000 -67.39146 1.00000
+ 33 -67.38972 1.00000 -67.38972 1.00000
+ 34 -67.38950 1.00000 -67.38950 1.00000
+ 35 -67.38427 1.00000 -67.38427 1.00000
+ 36 -67.38400 1.00000 -67.38400 1.00000
+ 37 -67.38228 1.00000 -67.38228 1.00000
+ 38 -67.38208 1.00000 -67.38208 1.00000
+ 39 -67.37609 1.00000 -67.37609 1.00000
+ 40 -67.37597 1.00000 -67.37597 1.00000
+ 41 -67.28020 1.00000 -67.28020 1.00000
+ 42 -67.28018 1.00000 -67.28018 1.00000
+ 43 -67.28018 1.00000 -67.28018 1.00000
+ 44 -67.28015 1.00000 -67.28015 1.00000
+ 45 -67.26136 1.00000 -67.26136 1.00000
+ 46 -67.26135 1.00000 -67.26135 1.00000
+ 47 -34.39238 1.00000 -34.39238 1.00000
+ 48 -34.37829 1.00000 -34.37829 1.00000
+ 49 -34.37770 1.00000 -34.37770 1.00000
+ 50 -34.37395 1.00000 -34.37395 1.00000
+ 51 -34.37212 1.00000 -34.37212 1.00000
+ 52 -34.37049 1.00000 -34.37049 1.00000
+ 53 -34.36710 1.00000 -34.36710 1.00000
+ 54 -34.36659 1.00000 -34.36659 1.00000
+ 55 -34.36638 1.00000 -34.36638 1.00000
+ 56 -34.36326 1.00000 -34.36326 1.00000
+ 57 -34.36105 1.00000 -34.36105 1.00000
+ 58 -34.35989 1.00000 -34.35989 1.00000
+ 59 -34.35828 1.00000 -34.35828 1.00000
+ 60 -34.35656 1.00000 -34.35656 1.00000
+ 61 -34.35637 1.00000 -34.35637 1.00000
+ 62 -34.35568 1.00000 -34.35568 1.00000
+ 63 -34.35436 1.00000 -34.35436 1.00000
+ 64 -34.35364 1.00000 -34.35364 1.00000
+ 65 -34.35224 1.00000 -34.35224 1.00000
+ 66 -34.34689 1.00000 -34.34689 1.00000
+ 67 -34.34490 1.00000 -34.34490 1.00000
+ 68 -34.34286 1.00000 -34.34286 1.00000
+ 69 -34.34274 1.00000 -34.34274 1.00000
+ 70 -34.34272 1.00000 -34.34272 1.00000
+ 71 -34.34198 1.00000 -34.34198 1.00000
+ 72 -34.34176 1.00000 -34.34176 1.00000
+ 73 -34.33999 1.00000 -34.33999 1.00000
+ 74 -34.33938 1.00000 -34.33938 1.00000
+ 75 -34.33870 1.00000 -34.33870 1.00000
+ 76 -34.33763 1.00000 -34.33763 1.00000
+ 77 -34.33593 1.00000 -34.33593 1.00000
+ 78 -34.33522 1.00000 -34.33522 1.00000
+ 79 -34.33516 1.00000 -34.33516 1.00000
+ 80 -34.33314 1.00000 -34.33314 1.00000
+ 81 -34.33246 1.00000 -34.33246 1.00000
+ 82 -34.33109 1.00000 -34.33109 1.00000
+ 83 -34.33065 1.00000 -34.33065 1.00000
+ 84 -34.33057 1.00000 -34.33057 1.00000
+ 85 -34.33048 1.00000 -34.33048 1.00000
+ 86 -34.32886 1.00000 -34.32886 1.00000
+ 87 -34.32679 1.00000 -34.32679 1.00000
+ 88 -34.32612 1.00000 -34.32612 1.00000
+ 89 -34.32536 1.00000 -34.32536 1.00000
+ 90 -34.32491 1.00000 -34.32491 1.00000
+ 91 -34.32439 1.00000 -34.32439 1.00000
+ 92 -34.32431 1.00000 -34.32431 1.00000
+ 93 -34.32414 1.00000 -34.32414 1.00000
+ 94 -34.32248 1.00000 -34.32248 1.00000
+ 95 -34.32199 1.00000 -34.32199 1.00000
+ 96 -34.32136 1.00000 -34.32136 1.00000
+ 97 -34.32128 1.00000 -34.32128 1.00000
+ 98 -34.32104 1.00000 -34.32104 1.00000
+ 99 -34.32038 1.00000 -34.32038 1.00000
+ 100 -34.32031 1.00000 -34.32031 1.00000
+ 101 -34.31866 1.00000 -34.31866 1.00000
+ 102 -34.31859 1.00000 -34.31859 1.00000
+ 103 -34.31596 1.00000 -34.31596 1.00000
+ 104 -34.31573 1.00000 -34.31573 1.00000
+ 105 -34.31448 1.00000 -34.31448 1.00000
+ 106 -34.31097 1.00000 -34.31097 1.00000
+ 107 -34.31041 1.00000 -34.31041 1.00000
+ 108 -34.30701 1.00000 -34.30701 1.00000
+ 109 -34.30645 1.00000 -34.30645 1.00000
+ 110 -34.30626 1.00000 -34.30626 1.00000
+ 111 -34.30055 1.00000 -34.30055 1.00000
+ 112 -34.29914 1.00000 -34.29914 1.00000
+ 113 -34.29494 1.00000 -34.29494 1.00000
+ 114 -34.29330 1.00000 -34.29330 1.00000
+ 115 -34.28909 1.00000 -34.28909 1.00000
+ 116 -34.28723 1.00000 -34.28723 1.00000
+ 117 -34.28673 1.00000 -34.28673 1.00000
+ 118 -34.28599 1.00000 -34.28599 1.00000
+ 119 -34.26524 1.00000 -34.26524 1.00000
+ 120 -34.26022 1.00000 -34.26022 1.00000
+ 121 -34.25889 1.00000 -34.25889 1.00000
+ 122 -34.25742 1.00000 -34.25742 1.00000
+ 123 -34.25526 1.00000 -34.25526 1.00000
+ 124 -34.25517 1.00000 -34.25517 1.00000
+ 125 -34.25269 1.00000 -34.25269 1.00000
+ 126 -34.25251 1.00000 -34.25251 1.00000
+ 127 -34.25019 1.00000 -34.25019 1.00000
+ 128 -34.20976 1.00000 -34.20976 1.00000
+ 129 -34.20337 1.00000 -34.20337 1.00000
+ 130 -34.19737 1.00000 -34.19737 1.00000
+ 131 -34.19336 1.00000 -34.19336 1.00000
+ 132 -34.18896 1.00000 -34.18896 1.00000
+ 133 -34.18827 1.00000 -34.18827 1.00000
+ 134 -34.18559 1.00000 -34.18559 1.00000
+ 135 -34.18401 1.00000 -34.18401 1.00000
+ 136 -34.18399 1.00000 -34.18399 1.00000
+ 137 -34.18272 1.00000 -34.18272 1.00000
+ 138 -34.18153 1.00000 -34.18153 1.00000
+ 139 -34.18017 1.00000 -34.18017 1.00000
+ 140 -34.18002 1.00000 -34.18002 1.00000
+ 141 -34.17955 1.00000 -34.17955 1.00000
+ 142 -34.17810 1.00000 -34.17810 1.00000
+ 143 -34.17499 1.00000 -34.17499 1.00000
+ 144 -34.17353 1.00000 -34.17353 1.00000
+ 145 -34.17338 1.00000 -34.17338 1.00000
+ 146 -34.17185 1.00000 -34.17185 1.00000
+ 147 -34.17136 1.00000 -34.17136 1.00000
+ 148 -34.16713 1.00000 -34.16713 1.00000
+ 149 -34.16623 1.00000 -34.16623 1.00000
+ 150 -34.16000 1.00000 -34.16000 1.00000
+ 151 -34.15990 1.00000 -34.15990 1.00000
+ 152 -34.15587 1.00000 -34.15587 1.00000
+ 153 -34.15323 1.00000 -34.15323 1.00000
+ 154 -34.15320 1.00000 -34.15320 1.00000
+ 155 -34.15252 1.00000 -34.15252 1.00000
+ 156 -34.15205 1.00000 -34.15205 1.00000
+ 157 -34.15147 1.00000 -34.15147 1.00000
+ 158 -34.14740 1.00000 -34.14740 1.00000
+ 159 -34.14735 1.00000 -34.14735 1.00000
+ 160 -34.14617 1.00000 -34.14617 1.00000
+ 161 -34.14605 1.00000 -34.14605 1.00000
+ 162 -34.14472 1.00000 -34.14472 1.00000
+ 163 -34.14207 1.00000 -34.14207 1.00000
+ 164 -34.13758 1.00000 -34.13758 1.00000
+ 165 -34.13753 1.00000 -34.13753 1.00000
+ 166 -34.13533 1.00000 -34.13533 1.00000
+ 167 -34.13465 1.00000 -34.13465 1.00000
+ 168 -34.13308 1.00000 -34.13308 1.00000
+ 169 -34.12974 1.00000 -34.12974 1.00000
+ 170 -34.06539 1.00000 -34.06539 1.00000
+ 171 -34.06426 1.00000 -34.06426 1.00000
+ 172 -34.06395 1.00000 -34.06395 1.00000
+ 173 -34.06351 1.00000 -34.06351 1.00000
+ 174 -34.06342 1.00000 -34.06342 1.00000
+ 175 -34.06302 1.00000 -34.06302 1.00000
+ 176 -34.06299 1.00000 -34.06299 1.00000
+ 177 -34.06255 1.00000 -34.06255 1.00000
+ 178 -34.04590 1.00000 -34.04590 1.00000
+ 179 -34.04556 1.00000 -34.04556 1.00000
+ 180 -34.04537 1.00000 -34.04537 1.00000
+ 181 -34.04432 1.00000 -34.04432 1.00000
+ 182 -34.03941 1.00000 -34.03941 1.00000
+ 183 -34.03788 1.00000 -34.03788 1.00000
+ 184 -34.03737 1.00000 -34.03737 1.00000
+ 185 -34.03658 1.00000 -34.03658 1.00000
+ 186 -34.01905 1.00000 -34.01905 1.00000
+ 187 -34.01900 1.00000 -34.01900 1.00000
+ 188 -12.69292 1.00000 -12.69292 1.00000
+ 189 -12.10674 1.00000 -12.10674 1.00000
+ 190 -12.09112 1.00000 -12.09112 1.00000
+ 191 -12.04269 1.00000 -12.04269 1.00000
+ 192 -12.01896 1.00000 -12.01896 1.00000
+ 193 -11.99330 1.00000 -11.99330 1.00000
+ 194 -11.97849 1.00000 -11.97849 1.00000
+ 195 -11.94026 1.00000 -11.94026 1.00000
+ 196 -11.90289 1.00000 -11.90289 1.00000
+ 197 -11.84936 1.00000 -11.84936 1.00000
+ 198 -11.81309 1.00000 -11.81309 1.00000
+ 199 -11.80157 1.00000 -11.80157 1.00000
+ 200 -11.71237 1.00000 -11.71237 1.00000
+ 201 -11.62439 1.00000 -11.62439 1.00000
+ 202 -11.60223 1.00000 -11.60223 1.00000
+ 203 -11.59435 1.00000 -11.59435 1.00000
+ 204 -11.54801 1.00000 -11.54801 1.00000
+ 205 -11.47269 1.00000 -11.47269 1.00000
+ 206 -11.44128 1.00000 -11.44128 1.00000
+ 207 -11.43433 1.00000 -11.43433 1.00000
+ 208 -11.41072 1.00000 -11.41072 1.00000
+ 209 -11.39482 1.00000 -11.39482 1.00000
+ 210 -11.39106 1.00000 -11.39106 1.00000
+ 211 -11.38701 1.00000 -11.38701 1.00000
+ 212 -11.35441 1.00000 -11.35441 1.00000
+ 213 -11.31377 1.00000 -11.31377 1.00000
+ 214 -11.30592 1.00000 -11.30592 1.00000
+ 215 -11.30042 1.00000 -11.30042 1.00000
+ 216 -11.28353 1.00000 -11.28353 1.00000
+ 217 -11.28250 1.00000 -11.28250 1.00000
+ 218 -11.27014 1.00000 -11.27014 1.00000
+ 219 -11.25431 1.00000 -11.25431 1.00000
+ 220 -11.25422 1.00000 -11.25422 1.00000
+ 221 -11.25312 1.00000 -11.25312 1.00000
+ 222 -11.23589 1.00000 -11.23589 1.00000
+ 223 -11.22040 1.00000 -11.22040 1.00000
+ 224 -11.21426 1.00000 -11.21426 1.00000
+ 225 -11.20508 1.00000 -11.20508 1.00000
+ 226 -11.19457 1.00000 -11.19457 1.00000
+ 227 -11.18667 1.00000 -11.18667 1.00000
+ 228 -11.16669 1.00000 -11.16669 1.00000
+ 229 -11.15788 1.00000 -11.15788 1.00000
+ 230 -10.98757 1.00000 -10.98757 1.00000
+ 231 -10.86062 1.00000 -10.86062 1.00000
+ 232 -10.84253 1.00000 -10.84253 1.00000
+ 233 -10.82493 1.00000 -10.82493 1.00000
+ 234 -10.79566 1.00000 -10.79566 1.00000
+ 235 -10.78985 1.00000 -10.78985 1.00000
+ 236 0.17447 1.00000 0.17447 1.00000
+ 237 0.17503 1.00000 0.17503 1.00000
+ 238 0.17552 1.00000 0.17552 1.00000
+ 239 0.27522 1.00000 0.27522 1.00000
+ 240 0.71919 1.00000 0.71919 1.00000
+ 241 0.72553 1.00000 0.72553 1.00000
+ 242 0.72556 1.00000 0.72556 1.00000
+ 243 1.00821 1.00000 1.00821 1.00000
+ 244 1.00846 1.00000 1.00846 1.00000
+ 245 1.01641 1.00000 1.01641 1.00000
+ 246 1.01679 1.00000 1.01679 1.00000
+ 247 1.05972 1.00000 1.05972 1.00000
+ 248 1.11258 1.00000 1.11258 1.00000
+ 249 1.17749 1.00000 1.17749 1.00000
+ 250 1.20269 1.00000 1.20269 1.00000
+ 251 1.20493 1.00000 1.20493 1.00000
+ 252 1.23935 1.00000 1.23935 1.00000
+ 253 1.25222 1.00000 1.25222 1.00000
+ 254 1.26099 1.00000 1.26099 1.00000
+ 255 1.28121 1.00000 1.28121 1.00000
+ 256 1.28540 1.00000 1.28540 1.00000
+ 257 1.30336 1.00000 1.30336 1.00000
+ 258 1.32088 1.00000 1.32088 1.00000
+ 259 1.33895 1.00000 1.33895 1.00000
+ 260 1.36626 1.00000 1.36626 1.00000
+ 261 1.37854 1.00000 1.37854 1.00000
+ 262 1.39216 1.00000 1.39216 1.00000
+ 263 1.39809 1.00000 1.39809 1.00000
+ 264 1.42784 1.00000 1.42784 1.00000
+ 265 1.51001 1.00000 1.51001 1.00000
+ 266 1.52124 1.00000 1.52124 1.00000
+ 267 1.55554 1.00000 1.55554 1.00000
+ 268 1.56304 1.00000 1.56304 1.00000
+ 269 1.60345 1.00000 1.60345 1.00000
+ 270 1.71951 1.00000 1.71951 1.00000
+ 271 1.74287 1.00000 1.74287 1.00000
+ 272 1.78889 1.00000 1.78889 1.00000
+ 273 1.79537 1.00000 1.79537 1.00000
+ 274 1.83149 1.00000 1.83149 1.00000
+ 275 1.91524 1.00000 1.91524 1.00000
+ 276 1.94926 1.00000 1.94926 1.00000
+ 277 2.04785 1.00000 2.04785 1.00000
+ 278 2.06425 1.00000 2.06425 1.00000
+ 279 2.08844 1.00000 2.08844 1.00000
+ 280 2.12704 1.00000 2.12704 1.00000
+ 281 2.16366 1.00000 2.16366 1.00000
+ 282 2.17354 1.00000 2.17354 1.00000
+ 283 2.21026 1.00000 2.21026 1.00000
+ 284 2.23002 1.00000 2.23002 1.00000
+ 285 2.23242 1.00000 2.23242 1.00000
+ 286 2.27002 1.00000 2.27002 1.00000
+ 287 2.29599 1.00000 2.29599 1.00000
+ 288 2.35834 1.00000 2.35834 1.00000
+ 289 2.40078 1.00000 2.40078 1.00000
+ 290 2.44178 1.00000 2.44178 1.00000
+ 291 2.52648 1.00000 2.52648 1.00000
+ 292 2.59391 1.00000 2.59391 1.00000
+ 293 2.62348 1.00000 2.62348 1.00000
+ 294 2.63759 1.00000 2.63759 1.00000
+ 295 2.64822 1.00000 2.64822 1.00000
+ 296 2.79332 1.00000 2.79332 1.00000
+ 297 2.88990 1.00000 2.88990 1.00000
+ 298 2.98351 1.00000 2.98351 1.00000
+ 299 2.99828 1.00000 2.99828 1.00000
+ 300 3.00045 1.00000 3.00045 1.00000
+ 301 3.00956 1.00000 3.00956 1.00000
+ 302 3.02234 1.00000 3.02234 1.00000
+ 303 3.02325 1.00000 3.02325 1.00000
+ 304 3.05539 1.00000 3.05539 1.00000
+ 305 3.17219 1.00000 3.17219 1.00000
+ 306 3.18553 1.00000 3.18553 1.00000
+ 307 3.49675 1.00000 3.49675 1.00000
+ 308 3.50441 1.00000 3.50441 1.00000
+ 309 3.52893 1.00000 3.52893 1.00000
+ 310 3.53630 1.00000 3.53630 1.00000
+ 311 3.56163 1.00000 3.56163 1.00000
+ 312 3.56384 1.00000 3.56384 1.00000
+ 313 3.58142 1.00000 3.58142 1.00000
+ 314 3.58340 1.00000 3.58340 1.00000
+ 315 3.58353 1.00000 3.58353 1.00000
+ 316 3.60275 1.00000 3.60275 1.00000
+ 317 3.61672 1.00000 3.61672 1.00000
+ 318 3.67685 1.00000 3.67685 1.00000
+ 319 3.67823 1.00000 3.67823 1.00000
+ 320 3.69016 1.00000 3.69016 1.00000
+ 321 3.70404 1.00000 3.70404 1.00000
+ 322 3.70772 1.00000 3.70772 1.00000
+ 323 3.70954 1.00000 3.70954 1.00000
+ 324 3.74866 1.00000 3.74866 1.00000
+ 325 3.76602 1.00000 3.76602 1.00000
+ 326 3.79347 1.00000 3.79347 1.00000
+ 327 3.80175 1.00000 3.80175 1.00000
+ 328 3.82539 1.00000 3.82539 1.00000
+ 329 3.84550 1.00000 3.84550 1.00000
+ 330 3.86470 1.00000 3.86470 1.00000
+ 331 3.87172 1.00000 3.87172 1.00000
+ 332 3.88166 1.00000 3.88166 1.00000
+ 333 3.88256 1.00000 3.88256 1.00000
+ 334 3.88846 1.00000 3.88846 1.00000
+ 335 3.89966 1.00000 3.89966 1.00000
+ 336 3.92356 1.00000 3.92356 1.00000
+ 337 3.94274 1.00000 3.94274 1.00000
+ 338 3.95194 1.00000 3.95194 1.00000
+ 339 3.95464 1.00000 3.95464 1.00000
+ 340 3.97887 0.99999 3.97887 0.99999
+ 341 3.98619 0.99999 3.98619 0.99999
+ 342 3.99068 0.99999 3.99068 0.99999
+ 343 4.01927 0.99999 4.01927 0.99999
+ 344 4.02681 0.99999 4.02681 0.99999
+ 345 4.06743 0.99999 4.06743 0.99999
+ 346 4.07464 0.99999 4.07464 0.99999
+ 347 4.08390 0.99998 4.08390 0.99998
+ 348 4.11065 0.99998 4.11065 0.99998
+ 349 4.12755 0.99998 4.12755 0.99998
+ 350 4.12854 0.99998 4.12854 0.99998
+ 351 4.15028 0.99997 4.15028 0.99997
+ 352 4.15820 0.99997 4.15820 0.99997
+ 353 4.16605 0.99996 4.16605 0.99996
+ 354 4.19768 0.99995 4.19768 0.99995
+ 355 4.22435 0.99993 4.22435 0.99993
+ 356 4.23033 0.99993 4.23033 0.99993
+ 357 4.23430 0.99993 4.23430 0.99993
+ 358 4.23482 0.99993 4.23482 0.99993
+ 359 4.29049 0.99987 4.29049 0.99987
+ 360 4.29504 0.99987 4.29504 0.99987
+ 361 4.30680 0.99985 4.30680 0.99985
+ 362 4.30697 0.99985 4.30697 0.99985
+ 363 4.33268 0.99981 4.33268 0.99981
+ 364 4.36629 0.99973 4.36629 0.99973
+ 365 4.38201 0.99969 4.38201 0.99969
+ 366 4.46803 0.99926 4.46803 0.99926
+ 367 4.47378 0.99921 4.47378 0.99921
+ 368 4.48040 0.99916 4.48040 0.99916
+ 369 4.51957 0.99876 4.51957 0.99876
+ 370 4.58544 0.99760 4.58544 0.99760
+ 371 4.58850 0.99753 4.58850 0.99753
+ 372 4.59745 0.99729 4.59745 0.99729
+ 373 4.63072 0.99623 4.63072 0.99623
+ 374 4.63112 0.99622 4.63112 0.99622
+ 375 4.89247 0.95071 4.89247 0.95071
+ 376 4.93993 0.92308 4.93993 0.92308
+ 377 4.98257 0.88681 4.98257 0.88681
+ 378 4.98360 0.88578 4.98360 0.88578
+ 379 4.99447 0.87431 4.99447 0.87431
+ 380 9.69585 0.00000 9.69585 0.00000
+ 381 12.09984 0.00000 12.09984 0.00000
+ 382 12.12752 0.00000 12.12752 0.00000
+ 383 12.70797 0.00000 12.70797 0.00000
+ 384 12.71095 0.00000 12.71095 0.00000
+ 385 12.80878 0.00000 12.80878 0.00000
+ 386 12.82105 0.00000 12.82105 0.00000
+ 387 12.84512 0.00000 12.84512 0.00000
+ 388 12.84776 0.00000 12.84776 0.00000
+ 389 12.92633 0.00000 12.92633 0.00000
+ 390 12.93256 0.00000 12.93256 0.00000
+ 391 12.95956 0.00000 12.95956 0.00000
+ 392 13.02823 0.00000 13.02823 0.00000
+ 393 13.29561 0.00000 13.29561 0.00000
+ 394 13.34810 0.00000 13.34810 0.00000
+ 395 13.37579 0.00000 13.37579 0.00000
+ 396 13.47653 0.00000 13.47653 0.00000
+ 397 14.08680 0.00000 14.08680 0.00000
+ 398 14.12687 0.00000 14.12687 0.00000
+ 399 14.14521 0.00000 14.14521 0.00000
+ 400 14.15020 0.00000 14.15020 0.00000
+ 401 14.15884 0.00000 14.15884 0.00000
+ 402 14.16845 0.00000 14.16845 0.00000
+ 403 14.26194 0.00000 14.26194 0.00000
+ 404 14.72699 0.00000 14.72699 0.00000
+ 405 14.73385 0.00000 14.73385 0.00000
+ 406 14.74815 0.00000 14.74815 0.00000
+ 407 14.76913 0.00000 14.76913 0.00000
+ 408 14.77109 0.00000 14.77109 0.00000
+ 409 14.79947 0.00000 14.79947 0.00000
+ 410 14.97257 0.00000 14.97257 0.00000
+ 411 14.98754 0.00000 14.98754 0.00000
+ 412 15.07687 0.00000 15.07687 0.00000
+ 413 15.09248 0.00000 15.09248 0.00000
+ 414 15.10955 0.00000 15.10955 0.00000
+ 415 15.14796 0.00000 15.14796 0.00000
+ 416 15.14937 0.00000 15.14937 0.00000
+ 417 15.37296 0.00000 15.37296 0.00000
+ 418 15.40609 0.00000 15.40609 0.00000
+ 419 15.45647 0.00000 15.45647 0.00000
+ 420 15.48796 0.00000 15.48796 0.00000
+ 421 15.49191 0.00000 15.49191 0.00000
+ 422 15.51945 0.00000 15.51945 0.00000
+ 423 15.55168 0.00000 15.55168 0.00000
+ 424 15.59007 0.00000 15.59007 0.00000
+ 425 15.59256 0.00000 15.59256 0.00000
+ 426 15.66470 0.00000 15.66470 0.00000
+ 427 15.67231 0.00000 15.67231 0.00000
+ 428 15.69226 0.00000 15.69226 0.00000
+ 429 15.69428 0.00000 15.69428 0.00000
+ 430 15.74503 0.00000 15.74503 0.00000
+ 431 16.09409 0.00000 16.09409 0.00000
+ 432 16.12410 0.00000 16.12410 0.00000
+ 433 16.17520 0.00000 16.17520 0.00000
+ 434 16.20248 0.00000 16.20248 0.00000
+ 435 16.22981 0.00000 16.22981 0.00000
+ 436 16.23764 0.00000 16.23764 0.00000
+ 437 16.28420 0.00000 16.28420 0.00000
+ 438 16.29375 0.00000 16.29375 0.00000
+ 439 16.52302 0.00000 16.52302 0.00000
+ 440 16.53470 0.00000 16.53470 0.00000
+ 441 16.56942 0.00000 16.56942 0.00000
+ 442 16.60461 0.00000 16.60461 0.00000
+ 443 16.60712 0.00000 16.60712 0.00000
+ 444 16.62282 0.00000 16.62282 0.00000
+ 445 16.66914 0.00000 16.66914 0.00000
+ 446 16.68737 0.00000 16.68737 0.00000
+ 447 16.68858 0.00000 16.68858 0.00000
+ 448 16.71068 0.00000 16.71068 0.00000
+ 449 16.73698 0.00000 16.73698 0.00000
+ 450 16.75211 0.00000 16.75211 0.00000
+ 451 16.79945 0.00000 16.79945 0.00000
+ 452 16.84931 0.00000 16.84931 0.00000
+ 453 17.02760 0.00000 17.02760 0.00000
+ 454 17.03382 0.00000 17.03382 0.00000
+ 455 17.06275 0.00000 17.06275 0.00000
+ 456 17.08775 0.00000 17.08775 0.00000
+ 457 17.11605 0.00000 17.11605 0.00000
+ 458 17.12870 0.00000 17.12870 0.00000
+ 459 17.27500 0.00000 17.27500 0.00000
+
+Fermi level: 5.18843
+
+Gap: 4.701 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00156 0.01045 -0.00663
+ 1 Mg 0.02095 0.00354 -0.01156
+ 2 Mg 0.00892 -0.00868 0.00084
+ 3 Mg 0.00166 0.00028 -0.00092
+ 4 Mg 0.04740 -0.01472 -0.01307
+ 5 Mg -0.01761 -0.03163 0.03271
+ 6 Mg -0.01379 0.00326 -0.00304
+ 7 Mg 0.00186 0.00032 -0.00103
+ 8 Mg 0.00000 -0.00000 0.00000
+ 9 Mg 0.02934 0.04102 0.01527
+ 10 Mg -0.04391 0.02123 0.00125
+ 11 Mg 0.00125 0.04372 0.01607
+ 12 Mg 0.00147 0.00025 -0.00081
+ 13 Mg 0.00000 0.00000 -0.00000
+ 14 Mg 0.01559 -0.02873 0.01944
+ 15 Mg -0.02576 -0.00868 -0.03966
+ 16 Mg 0.01243 -0.03396 -0.03833
+ 17 Mg 0.00355 0.00619 -0.01261
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00355 -0.00619 0.01261
+ 20 Mg 0.00131 -0.00188 0.00181
+ 21 Mg 0.01777 0.00733 0.04407
+ 22 Mg 0.03079 0.02794 -0.03009
+ 23 Mg 0.00160 0.04378 0.01588
+ 24 Mg 0.00000 -0.00000 -0.00000
+ 25 Mg -0.00160 -0.04378 -0.01588
+ 26 Mg -0.03079 -0.02794 0.03009
+ 27 Mg -0.01777 -0.00733 -0.04407
+ 28 Mg -0.00131 0.00188 -0.00181
+ 29 Mg -0.00186 -0.00032 0.00103
+ 30 Mg 0.01379 -0.00326 0.00304
+ 31 Mg -0.01243 0.03396 0.03833
+ 32 Mg 0.02576 0.00868 0.03966
+ 33 Mg -0.01559 0.02873 -0.01944
+ 34 Mg -0.00147 -0.00025 0.00081
+ 35 Mg -0.00125 -0.04372 -0.01607
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.04391 -0.02123 -0.00125
+ 38 Mg -0.02934 -0.04102 -0.01527
+ 39 Mg -0.02095 -0.00354 0.01156
+ 40 Mg 0.00000 0.00000 -0.00000
+ 41 Mg 0.01761 0.03163 -0.03271
+ 42 Mg -0.04740 0.01472 0.01307
+ 43 Mg -0.00166 -0.00028 0.00092
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.00892 0.00868 -0.00084
+ 46 Mg -0.00156 -0.01045 0.00663
+ 47 O -0.03403 0.03138 -0.04428
+ 48 O 0.02899 -0.00085 -0.05417
+ 49 O 0.01150 -0.01478 -0.03295
+ 50 O -0.00041 0.00727 -0.00107
+ 51 O -0.02899 0.00085 0.05417
+ 52 O -0.03037 -0.00208 0.05671
+ 53 O 0.03403 -0.03138 0.04428
+ 54 O -0.00877 -0.02127 0.01602
+ 55 O -0.06267 -0.01365 -0.00534
+ 56 O 0.00041 -0.00727 0.00107
+ 57 O 0.02265 0.00528 -0.04187
+ 58 O -0.01150 0.01478 0.03295
+ 59 O -0.02193 0.01640 0.03407
+ 60 O 0.04733 0.00655 0.00324
+ 61 O 0.01095 0.01078 0.02314
+ 62 O -0.01422 0.01218 0.02442
+ 63 O -0.02304 0.01589 0.00155
+ 64 O 0.02761 -0.03247 0.04782
+ 65 O 0.01342 -0.02761 0.01585
+ 66 O -0.02424 -0.01868 -0.00318
+ 67 O 0.02045 -0.03670 0.02581
+ 68 O 0.02372 -0.05587 0.01768
+ 69 O -0.03502 -0.02602 -0.00263
+ 70 O 0.02929 0.02167 0.01044
+ 71 O 0.00153 0.03156 0.01244
+ 72 O -0.01694 0.05701 -0.02141
+ 73 O 0.05914 0.01574 0.00552
+ 74 O 0.02424 0.01868 0.00318
+ 75 O -0.01342 0.02761 -0.01585
+ 76 O 0.02304 -0.01589 -0.00155
+ 77 O 0.01422 -0.01218 -0.02442
+ 78 O -0.01095 -0.01078 -0.02314
+ 79 O 0.00252 -0.00691 -0.00010
+ 80 O 0.01694 -0.05701 0.02141
+ 81 O -0.00153 -0.03156 -0.01244
+ 82 O 0.03502 0.02602 0.00263
+ 83 O -0.02372 0.05587 -0.01768
+ 84 O -0.02045 0.03670 -0.02581
+ 85 O 0.06267 0.01365 0.00534
+ 86 O 0.00877 0.02127 -0.01602
+ 87 O -0.05914 -0.01574 -0.00552
+ 88 O 0.03037 0.00208 -0.05671
+ 89 O -0.04733 -0.00655 -0.00324
+ 90 O 0.02193 -0.01640 -0.03407
+ 91 O -0.00252 0.00691 0.00010
+ 92 O -0.02265 -0.00528 0.04187
+ 93 O -0.02761 0.03247 -0.04782
+ 94 O -0.02929 -0.02167 -0.01044
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.303735 0.073121 7.815117 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.631609 -2.181304 7.124109 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.180473 5.269679 7.818089 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435204 2.892307 7.095125 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.869018 0.139781 7.792990 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715878 0.568567 6.390025 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.633520 -2.180694 7.125595 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000044 -1.736474 5.671299 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.027346 5.194574 7.794365 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.580838 5.651079 6.379413 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711216 2.906664 7.094768 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854351 3.328550 5.670359 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.411146 0.603154 6.363703 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.847486 1.009311 4.951725 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.726569 1.454884 3.571314 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136700 -1.757579 5.743709 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000120 -0.847142 2.763276 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.591332 5.694665 6.437624 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003619 6.080476 4.975846 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.558872 6.520506 3.537324 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.282444 3.341281 5.675315 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.858058 4.183470 2.831670 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.983259 1.004245 4.969661 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420767 1.444275 3.531139 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.833055 1.830086 2.069361 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136536 -0.868248 2.835686 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.503060 -0.424027 1.381389 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.150956 6.069867 4.935671 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.576900 6.515440 3.555260 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.013241 6.921597 2.143282 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.278737 4.196201 2.836625 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.713171 4.618087 1.412217 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.005225 1.873671 2.127571 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.451733 2.330177 0.712619 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.768189 -0.423417 1.382875 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140265 6.956184 2.116960 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.555369 7.384970 0.713995 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.859590 4.632444 1.411859 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.604860 2.255072 0.688896 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.728121 7.451630 0.691867 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.278013 -0.139198 4.595153 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.283630 7.671950 3.885157 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.419818 4.910737 4.598424 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136439 2.606876 3.898684 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.859243 -0.147199 4.621828 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.836656 0.287726 3.200830 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.853627 7.663949 3.911832 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848983 8.104050 2.480050 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.265127 8.534742 1.067830 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712053 4.917875 4.608301 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.991966 5.353550 3.186876 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.004569 2.614014 3.908560 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.692744 3.049983 2.486694 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.138759 3.473810 1.065806 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.709347 0.290129 3.185182 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.915678 0.769452 1.887265 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.849953 1.157417 0.354844 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.722952 8.099470 2.489425 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.799702 8.432336 1.133267 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.598835 6.291946 8.133022 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.857239 5.351909 3.191502 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.715988 5.773719 1.777943 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.984892 6.207884 0.359959 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571538 3.047911 2.491459 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000386 3.469689 1.061672 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.558022 1.314534 8.154636 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.294180 0.723888 1.776868 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.825551 1.232805 0.373962 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.224089 -0.907586 7.373717 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.425566 6.367334 8.152140 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.340065 6.755298 6.619720 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.715040 7.234622 5.321802 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425153 5.786221 1.772294 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.866365 6.210216 0.352348 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424773 4.055062 7.445313 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.560505 1.316867 8.147026 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.140374 1.751032 6.729042 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567148 2.172842 5.315483 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.840741 -1.009991 7.439155 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424596 -0.579299 6.026934 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.869793 6.800863 6.730117 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.412269 7.237025 5.306155 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.714372 4.050941 7.441179 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.268357 4.474768 6.020290 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000766 1.738529 6.734691 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567580 2.171201 5.320109 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.701434 -0.574719 6.017559 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.852849 4.476840 6.015526 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:04:31 -479.084871 -4.02 -0.0000
+iter: 2 16:04:39 -479.084872 -4.98 -3.81 -0.0000
+iter: 3 16:04:46 -479.084713c -5.46 -3.84 -0.0000
+iter: 4 16:04:53 -479.084702c -6.31 -4.08c -0.0000
+iter: 5 16:05:01 -479.084681c -5.85 -4.12c -0.0000
+iter: 6 16:05:08 -479.084702c -6.18 -4.56c -0.0000
+iter: 7 16:05:15 -479.084682c -7.36 -4.54c -0.0000
+iter: 8 16:05:23 -479.084675c -8.02c -4.64c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +243.366892
+Potential: -45.212555
+External: +0.000000
+XC: -669.710010
+Entropy (-ST): -0.341298
+Local: -7.358352
+SIC: +0.000000
+--------------------------
+Free energy: -479.255324
+Extrapolated: -479.084675
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.57089 1.00000 -67.57089 1.00000
+ 1 -67.56997 1.00000 -67.56997 1.00000
+ 2 -67.56716 1.00000 -67.56716 1.00000
+ 3 -67.56638 1.00000 -67.56638 1.00000
+ 4 -67.56229 1.00000 -67.56229 1.00000
+ 5 -67.56224 1.00000 -67.56224 1.00000
+ 6 -67.56063 1.00000 -67.56063 1.00000
+ 7 -67.56062 1.00000 -67.56062 1.00000
+ 8 -67.55788 1.00000 -67.55788 1.00000
+ 9 -67.55778 1.00000 -67.55778 1.00000
+ 10 -67.55631 1.00000 -67.55631 1.00000
+ 11 -67.55622 1.00000 -67.55622 1.00000
+ 12 -67.55375 1.00000 -67.55375 1.00000
+ 13 -67.55078 1.00000 -67.55078 1.00000
+ 14 -67.55074 1.00000 -67.55074 1.00000
+ 15 -67.55029 1.00000 -67.55029 1.00000
+ 16 -67.55029 1.00000 -67.55029 1.00000
+ 17 -67.54610 1.00000 -67.54610 1.00000
+ 18 -67.54609 1.00000 -67.54609 1.00000
+ 19 -67.54567 1.00000 -67.54567 1.00000
+ 20 -67.54567 1.00000 -67.54567 1.00000
+ 21 -67.53401 1.00000 -67.53401 1.00000
+ 22 -67.52269 1.00000 -67.52269 1.00000
+ 23 -67.52266 1.00000 -67.52266 1.00000
+ 24 -67.47933 1.00000 -67.47933 1.00000
+ 25 -67.47405 1.00000 -67.47405 1.00000
+ 26 -67.47405 1.00000 -67.47405 1.00000
+ 27 -67.40862 1.00000 -67.40862 1.00000
+ 28 -67.40860 1.00000 -67.40860 1.00000
+ 29 -67.40126 1.00000 -67.40126 1.00000
+ 30 -67.40111 1.00000 -67.40111 1.00000
+ 31 -67.39528 1.00000 -67.39528 1.00000
+ 32 -67.39520 1.00000 -67.39520 1.00000
+ 33 -67.39368 1.00000 -67.39368 1.00000
+ 34 -67.39335 1.00000 -67.39335 1.00000
+ 35 -67.39043 1.00000 -67.39043 1.00000
+ 36 -67.39008 1.00000 -67.39008 1.00000
+ 37 -67.38848 1.00000 -67.38848 1.00000
+ 38 -67.38831 1.00000 -67.38831 1.00000
+ 39 -67.38321 1.00000 -67.38321 1.00000
+ 40 -67.38307 1.00000 -67.38307 1.00000
+ 41 -67.28356 1.00000 -67.28356 1.00000
+ 42 -67.28354 1.00000 -67.28354 1.00000
+ 43 -67.28354 1.00000 -67.28354 1.00000
+ 44 -67.28351 1.00000 -67.28351 1.00000
+ 45 -67.26343 1.00000 -67.26343 1.00000
+ 46 -67.26343 1.00000 -67.26343 1.00000
+ 47 -34.38498 1.00000 -34.38498 1.00000
+ 48 -34.37087 1.00000 -34.37087 1.00000
+ 49 -34.36950 1.00000 -34.36950 1.00000
+ 50 -34.36732 1.00000 -34.36732 1.00000
+ 51 -34.36407 1.00000 -34.36407 1.00000
+ 52 -34.36275 1.00000 -34.36275 1.00000
+ 53 -34.36154 1.00000 -34.36154 1.00000
+ 54 -34.36141 1.00000 -34.36141 1.00000
+ 55 -34.35860 1.00000 -34.35860 1.00000
+ 56 -34.35778 1.00000 -34.35778 1.00000
+ 57 -34.35648 1.00000 -34.35648 1.00000
+ 58 -34.35481 1.00000 -34.35481 1.00000
+ 59 -34.35428 1.00000 -34.35428 1.00000
+ 60 -34.35306 1.00000 -34.35306 1.00000
+ 61 -34.35277 1.00000 -34.35277 1.00000
+ 62 -34.35092 1.00000 -34.35092 1.00000
+ 63 -34.35072 1.00000 -34.35072 1.00000
+ 64 -34.35045 1.00000 -34.35045 1.00000
+ 65 -34.34960 1.00000 -34.34960 1.00000
+ 66 -34.34298 1.00000 -34.34298 1.00000
+ 67 -34.34231 1.00000 -34.34231 1.00000
+ 68 -34.34090 1.00000 -34.34090 1.00000
+ 69 -34.34089 1.00000 -34.34089 1.00000
+ 70 -34.33901 1.00000 -34.33901 1.00000
+ 71 -34.33845 1.00000 -34.33845 1.00000
+ 72 -34.33775 1.00000 -34.33775 1.00000
+ 73 -34.33755 1.00000 -34.33755 1.00000
+ 74 -34.33667 1.00000 -34.33667 1.00000
+ 75 -34.33616 1.00000 -34.33616 1.00000
+ 76 -34.33481 1.00000 -34.33481 1.00000
+ 77 -34.33392 1.00000 -34.33392 1.00000
+ 78 -34.33332 1.00000 -34.33332 1.00000
+ 79 -34.33286 1.00000 -34.33286 1.00000
+ 80 -34.33077 1.00000 -34.33077 1.00000
+ 81 -34.33032 1.00000 -34.33032 1.00000
+ 82 -34.32888 1.00000 -34.32888 1.00000
+ 83 -34.32838 1.00000 -34.32838 1.00000
+ 84 -34.32812 1.00000 -34.32812 1.00000
+ 85 -34.32758 1.00000 -34.32758 1.00000
+ 86 -34.32660 1.00000 -34.32660 1.00000
+ 87 -34.32539 1.00000 -34.32539 1.00000
+ 88 -34.32454 1.00000 -34.32454 1.00000
+ 89 -34.32283 1.00000 -34.32283 1.00000
+ 90 -34.32251 1.00000 -34.32251 1.00000
+ 91 -34.32245 1.00000 -34.32245 1.00000
+ 92 -34.32181 1.00000 -34.32181 1.00000
+ 93 -34.32177 1.00000 -34.32177 1.00000
+ 94 -34.32052 1.00000 -34.32052 1.00000
+ 95 -34.31985 1.00000 -34.31985 1.00000
+ 96 -34.31950 1.00000 -34.31950 1.00000
+ 97 -34.31932 1.00000 -34.31932 1.00000
+ 98 -34.31819 1.00000 -34.31819 1.00000
+ 99 -34.31798 1.00000 -34.31798 1.00000
+ 100 -34.31782 1.00000 -34.31782 1.00000
+ 101 -34.31648 1.00000 -34.31648 1.00000
+ 102 -34.31645 1.00000 -34.31645 1.00000
+ 103 -34.31455 1.00000 -34.31455 1.00000
+ 104 -34.31440 1.00000 -34.31440 1.00000
+ 105 -34.31376 1.00000 -34.31376 1.00000
+ 106 -34.31129 1.00000 -34.31129 1.00000
+ 107 -34.30941 1.00000 -34.30941 1.00000
+ 108 -34.30882 1.00000 -34.30882 1.00000
+ 109 -34.30592 1.00000 -34.30592 1.00000
+ 110 -34.30517 1.00000 -34.30517 1.00000
+ 111 -34.30396 1.00000 -34.30396 1.00000
+ 112 -34.30224 1.00000 -34.30224 1.00000
+ 113 -34.30125 1.00000 -34.30125 1.00000
+ 114 -34.29986 1.00000 -34.29986 1.00000
+ 115 -34.29375 1.00000 -34.29375 1.00000
+ 116 -34.29232 1.00000 -34.29232 1.00000
+ 117 -34.29097 1.00000 -34.29097 1.00000
+ 118 -34.29028 1.00000 -34.29028 1.00000
+ 119 -34.25537 1.00000 -34.25537 1.00000
+ 120 -34.25159 1.00000 -34.25159 1.00000
+ 121 -34.24968 1.00000 -34.24968 1.00000
+ 122 -34.24948 1.00000 -34.24948 1.00000
+ 123 -34.24789 1.00000 -34.24789 1.00000
+ 124 -34.24769 1.00000 -34.24769 1.00000
+ 125 -34.24534 1.00000 -34.24534 1.00000
+ 126 -34.24463 1.00000 -34.24463 1.00000
+ 127 -34.24241 1.00000 -34.24241 1.00000
+ 128 -34.21307 1.00000 -34.21307 1.00000
+ 129 -34.20573 1.00000 -34.20573 1.00000
+ 130 -34.20187 1.00000 -34.20187 1.00000
+ 131 -34.19856 1.00000 -34.19856 1.00000
+ 132 -34.19269 1.00000 -34.19269 1.00000
+ 133 -34.19245 1.00000 -34.19245 1.00000
+ 134 -34.18982 1.00000 -34.18982 1.00000
+ 135 -34.18748 1.00000 -34.18748 1.00000
+ 136 -34.18742 1.00000 -34.18742 1.00000
+ 137 -34.18631 1.00000 -34.18631 1.00000
+ 138 -34.18521 1.00000 -34.18521 1.00000
+ 139 -34.18322 1.00000 -34.18322 1.00000
+ 140 -34.18262 1.00000 -34.18262 1.00000
+ 141 -34.18246 1.00000 -34.18246 1.00000
+ 142 -34.18054 1.00000 -34.18054 1.00000
+ 143 -34.17860 1.00000 -34.17860 1.00000
+ 144 -34.17747 1.00000 -34.17747 1.00000
+ 145 -34.17650 1.00000 -34.17650 1.00000
+ 146 -34.17590 1.00000 -34.17590 1.00000
+ 147 -34.17574 1.00000 -34.17574 1.00000
+ 148 -34.17246 1.00000 -34.17246 1.00000
+ 149 -34.17165 1.00000 -34.17165 1.00000
+ 150 -34.16485 1.00000 -34.16485 1.00000
+ 151 -34.16463 1.00000 -34.16463 1.00000
+ 152 -34.15938 1.00000 -34.15938 1.00000
+ 153 -34.15785 1.00000 -34.15785 1.00000
+ 154 -34.15749 1.00000 -34.15749 1.00000
+ 155 -34.15732 1.00000 -34.15732 1.00000
+ 156 -34.15636 1.00000 -34.15636 1.00000
+ 157 -34.15622 1.00000 -34.15622 1.00000
+ 158 -34.15242 1.00000 -34.15242 1.00000
+ 159 -34.15215 1.00000 -34.15215 1.00000
+ 160 -34.15086 1.00000 -34.15086 1.00000
+ 161 -34.15079 1.00000 -34.15079 1.00000
+ 162 -34.15023 1.00000 -34.15023 1.00000
+ 163 -34.14745 1.00000 -34.14745 1.00000
+ 164 -34.14342 1.00000 -34.14342 1.00000
+ 165 -34.14315 1.00000 -34.14315 1.00000
+ 166 -34.14178 1.00000 -34.14178 1.00000
+ 167 -34.14096 1.00000 -34.14096 1.00000
+ 168 -34.13944 1.00000 -34.13944 1.00000
+ 169 -34.13571 1.00000 -34.13571 1.00000
+ 170 -34.06892 1.00000 -34.06892 1.00000
+ 171 -34.06788 1.00000 -34.06788 1.00000
+ 172 -34.06755 1.00000 -34.06755 1.00000
+ 173 -34.06712 1.00000 -34.06712 1.00000
+ 174 -34.06704 1.00000 -34.06704 1.00000
+ 175 -34.06654 1.00000 -34.06654 1.00000
+ 176 -34.06649 1.00000 -34.06649 1.00000
+ 177 -34.06612 1.00000 -34.06612 1.00000
+ 178 -34.04808 1.00000 -34.04808 1.00000
+ 179 -34.04805 1.00000 -34.04805 1.00000
+ 180 -34.04789 1.00000 -34.04789 1.00000
+ 181 -34.04649 1.00000 -34.04649 1.00000
+ 182 -34.04227 1.00000 -34.04227 1.00000
+ 183 -34.04071 1.00000 -34.04071 1.00000
+ 184 -34.04026 1.00000 -34.04026 1.00000
+ 185 -34.03949 1.00000 -34.03949 1.00000
+ 186 -34.02067 1.00000 -34.02067 1.00000
+ 187 -34.02062 1.00000 -34.02062 1.00000
+ 188 -12.69274 1.00000 -12.69274 1.00000
+ 189 -12.10527 1.00000 -12.10527 1.00000
+ 190 -12.09537 1.00000 -12.09537 1.00000
+ 191 -12.04163 1.00000 -12.04163 1.00000
+ 192 -12.01547 1.00000 -12.01547 1.00000
+ 193 -11.99121 1.00000 -11.99121 1.00000
+ 194 -11.98036 1.00000 -11.98036 1.00000
+ 195 -11.93964 1.00000 -11.93964 1.00000
+ 196 -11.90370 1.00000 -11.90370 1.00000
+ 197 -11.85083 1.00000 -11.85083 1.00000
+ 198 -11.81479 1.00000 -11.81479 1.00000
+ 199 -11.80431 1.00000 -11.80431 1.00000
+ 200 -11.71465 1.00000 -11.71465 1.00000
+ 201 -11.62278 1.00000 -11.62278 1.00000
+ 202 -11.60309 1.00000 -11.60309 1.00000
+ 203 -11.59720 1.00000 -11.59720 1.00000
+ 204 -11.54637 1.00000 -11.54637 1.00000
+ 205 -11.47161 1.00000 -11.47161 1.00000
+ 206 -11.44187 1.00000 -11.44187 1.00000
+ 207 -11.43050 1.00000 -11.43050 1.00000
+ 208 -11.40920 1.00000 -11.40920 1.00000
+ 209 -11.39475 1.00000 -11.39475 1.00000
+ 210 -11.39095 1.00000 -11.39095 1.00000
+ 211 -11.39052 1.00000 -11.39052 1.00000
+ 212 -11.35731 1.00000 -11.35731 1.00000
+ 213 -11.31498 1.00000 -11.31498 1.00000
+ 214 -11.30259 1.00000 -11.30259 1.00000
+ 215 -11.29882 1.00000 -11.29882 1.00000
+ 216 -11.28624 1.00000 -11.28624 1.00000
+ 217 -11.28264 1.00000 -11.28264 1.00000
+ 218 -11.27425 1.00000 -11.27425 1.00000
+ 219 -11.25836 1.00000 -11.25836 1.00000
+ 220 -11.25581 1.00000 -11.25581 1.00000
+ 221 -11.25324 1.00000 -11.25324 1.00000
+ 222 -11.23642 1.00000 -11.23642 1.00000
+ 223 -11.22418 1.00000 -11.22418 1.00000
+ 224 -11.21451 1.00000 -11.21451 1.00000
+ 225 -11.21076 1.00000 -11.21076 1.00000
+ 226 -11.19706 1.00000 -11.19706 1.00000
+ 227 -11.19159 1.00000 -11.19159 1.00000
+ 228 -11.17231 1.00000 -11.17231 1.00000
+ 229 -11.16284 1.00000 -11.16284 1.00000
+ 230 -10.98263 1.00000 -10.98263 1.00000
+ 231 -10.85551 1.00000 -10.85551 1.00000
+ 232 -10.83804 1.00000 -10.83804 1.00000
+ 233 -10.81980 1.00000 -10.81980 1.00000
+ 234 -10.79084 1.00000 -10.79084 1.00000
+ 235 -10.78477 1.00000 -10.78477 1.00000
+ 236 0.17454 1.00000 0.17454 1.00000
+ 237 0.17515 1.00000 0.17515 1.00000
+ 238 0.17597 1.00000 0.17597 1.00000
+ 239 0.27440 1.00000 0.27440 1.00000
+ 240 0.71979 1.00000 0.71979 1.00000
+ 241 0.72682 1.00000 0.72682 1.00000
+ 242 0.72706 1.00000 0.72706 1.00000
+ 243 1.00636 1.00000 1.00636 1.00000
+ 244 1.00644 1.00000 1.00644 1.00000
+ 245 1.01427 1.00000 1.01427 1.00000
+ 246 1.01471 1.00000 1.01471 1.00000
+ 247 1.05624 1.00000 1.05624 1.00000
+ 248 1.11042 1.00000 1.11042 1.00000
+ 249 1.17812 1.00000 1.17812 1.00000
+ 250 1.20233 1.00000 1.20233 1.00000
+ 251 1.20565 1.00000 1.20565 1.00000
+ 252 1.23826 1.00000 1.23826 1.00000
+ 253 1.25316 1.00000 1.25316 1.00000
+ 254 1.25844 1.00000 1.25844 1.00000
+ 255 1.27934 1.00000 1.27934 1.00000
+ 256 1.28466 1.00000 1.28466 1.00000
+ 257 1.30308 1.00000 1.30308 1.00000
+ 258 1.32048 1.00000 1.32048 1.00000
+ 259 1.33922 1.00000 1.33922 1.00000
+ 260 1.36694 1.00000 1.36694 1.00000
+ 261 1.38090 1.00000 1.38090 1.00000
+ 262 1.39252 1.00000 1.39252 1.00000
+ 263 1.40059 1.00000 1.40059 1.00000
+ 264 1.42875 1.00000 1.42875 1.00000
+ 265 1.50996 1.00000 1.50996 1.00000
+ 266 1.51992 1.00000 1.51992 1.00000
+ 267 1.55583 1.00000 1.55583 1.00000
+ 268 1.56052 1.00000 1.56052 1.00000
+ 269 1.60439 1.00000 1.60439 1.00000
+ 270 1.71976 1.00000 1.71976 1.00000
+ 271 1.74120 1.00000 1.74120 1.00000
+ 272 1.78665 1.00000 1.78665 1.00000
+ 273 1.79334 1.00000 1.79334 1.00000
+ 274 1.83287 1.00000 1.83287 1.00000
+ 275 1.91671 1.00000 1.91671 1.00000
+ 276 1.94965 1.00000 1.94965 1.00000
+ 277 2.04750 1.00000 2.04750 1.00000
+ 278 2.06253 1.00000 2.06253 1.00000
+ 279 2.08410 1.00000 2.08410 1.00000
+ 280 2.12545 1.00000 2.12545 1.00000
+ 281 2.16193 1.00000 2.16193 1.00000
+ 282 2.17410 1.00000 2.17410 1.00000
+ 283 2.20769 1.00000 2.20769 1.00000
+ 284 2.22901 1.00000 2.22901 1.00000
+ 285 2.23129 1.00000 2.23129 1.00000
+ 286 2.27000 1.00000 2.27000 1.00000
+ 287 2.29690 1.00000 2.29690 1.00000
+ 288 2.35706 1.00000 2.35706 1.00000
+ 289 2.40045 1.00000 2.40045 1.00000
+ 290 2.44209 1.00000 2.44209 1.00000
+ 291 2.52542 1.00000 2.52542 1.00000
+ 292 2.59367 1.00000 2.59367 1.00000
+ 293 2.62470 1.00000 2.62470 1.00000
+ 294 2.63794 1.00000 2.63794 1.00000
+ 295 2.64805 1.00000 2.64805 1.00000
+ 296 2.79335 1.00000 2.79335 1.00000
+ 297 2.89048 1.00000 2.89048 1.00000
+ 298 2.98217 1.00000 2.98217 1.00000
+ 299 2.99877 1.00000 2.99877 1.00000
+ 300 3.00241 1.00000 3.00241 1.00000
+ 301 3.01009 1.00000 3.01009 1.00000
+ 302 3.02268 1.00000 3.02268 1.00000
+ 303 3.02445 1.00000 3.02445 1.00000
+ 304 3.05292 1.00000 3.05292 1.00000
+ 305 3.17168 1.00000 3.17168 1.00000
+ 306 3.18437 1.00000 3.18437 1.00000
+ 307 3.49957 1.00000 3.49957 1.00000
+ 308 3.50459 1.00000 3.50459 1.00000
+ 309 3.52916 1.00000 3.52916 1.00000
+ 310 3.53718 1.00000 3.53718 1.00000
+ 311 3.56041 1.00000 3.56041 1.00000
+ 312 3.56087 1.00000 3.56087 1.00000
+ 313 3.57861 1.00000 3.57861 1.00000
+ 314 3.58232 1.00000 3.58232 1.00000
+ 315 3.58640 1.00000 3.58640 1.00000
+ 316 3.59964 1.00000 3.59964 1.00000
+ 317 3.61658 1.00000 3.61658 1.00000
+ 318 3.67844 1.00000 3.67844 1.00000
+ 319 3.67958 1.00000 3.67958 1.00000
+ 320 3.68755 1.00000 3.68755 1.00000
+ 321 3.70606 1.00000 3.70606 1.00000
+ 322 3.70829 1.00000 3.70829 1.00000
+ 323 3.71199 1.00000 3.71199 1.00000
+ 324 3.74777 1.00000 3.74777 1.00000
+ 325 3.76509 1.00000 3.76509 1.00000
+ 326 3.79338 1.00000 3.79338 1.00000
+ 327 3.80219 1.00000 3.80219 1.00000
+ 328 3.82478 1.00000 3.82478 1.00000
+ 329 3.84490 1.00000 3.84490 1.00000
+ 330 3.86334 1.00000 3.86334 1.00000
+ 331 3.86995 1.00000 3.86995 1.00000
+ 332 3.87975 1.00000 3.87975 1.00000
+ 333 3.88123 1.00000 3.88123 1.00000
+ 334 3.88632 1.00000 3.88632 1.00000
+ 335 3.90219 1.00000 3.90219 1.00000
+ 336 3.92330 1.00000 3.92330 1.00000
+ 337 3.94503 1.00000 3.94503 1.00000
+ 338 3.95140 1.00000 3.95140 1.00000
+ 339 3.95190 1.00000 3.95190 1.00000
+ 340 3.98168 0.99999 3.98168 0.99999
+ 341 3.98295 0.99999 3.98295 0.99999
+ 342 3.99190 0.99999 3.99190 0.99999
+ 343 4.01960 0.99999 4.01960 0.99999
+ 344 4.02582 0.99999 4.02582 0.99999
+ 345 4.06345 0.99999 4.06345 0.99999
+ 346 4.07288 0.99999 4.07288 0.99999
+ 347 4.08204 0.99998 4.08204 0.99998
+ 348 4.11295 0.99998 4.11295 0.99998
+ 349 4.12528 0.99998 4.12528 0.99998
+ 350 4.12704 0.99998 4.12704 0.99998
+ 351 4.14800 0.99997 4.14800 0.99997
+ 352 4.15805 0.99997 4.15805 0.99997
+ 353 4.16554 0.99996 4.16554 0.99996
+ 354 4.19824 0.99995 4.19824 0.99995
+ 355 4.22379 0.99994 4.22379 0.99994
+ 356 4.23152 0.99993 4.23152 0.99993
+ 357 4.23353 0.99993 4.23353 0.99993
+ 358 4.23597 0.99993 4.23597 0.99993
+ 359 4.28974 0.99988 4.28974 0.99988
+ 360 4.29499 0.99987 4.29499 0.99987
+ 361 4.30676 0.99985 4.30676 0.99985
+ 362 4.31018 0.99985 4.31018 0.99985
+ 363 4.33112 0.99981 4.33112 0.99981
+ 364 4.36688 0.99973 4.36688 0.99973
+ 365 4.38120 0.99969 4.38120 0.99969
+ 366 4.46927 0.99925 4.46927 0.99925
+ 367 4.47339 0.99922 4.47339 0.99922
+ 368 4.48066 0.99916 4.48066 0.99916
+ 369 4.51670 0.99879 4.51670 0.99879
+ 370 4.58570 0.99760 4.58570 0.99760
+ 371 4.59110 0.99747 4.59110 0.99747
+ 372 4.59988 0.99723 4.59988 0.99723
+ 373 4.63111 0.99622 4.63111 0.99622
+ 374 4.63272 0.99616 4.63272 0.99616
+ 375 4.89388 0.95014 4.89388 0.95014
+ 376 4.94111 0.92238 4.94111 0.92238
+ 377 4.98150 0.88807 4.98150 0.88807
+ 378 4.98437 0.88519 4.98437 0.88519
+ 379 4.99398 0.87505 4.99398 0.87505
+ 380 9.69646 0.00000 9.69646 0.00000
+ 381 12.10063 0.00000 12.10063 0.00000
+ 382 12.12698 0.00000 12.12698 0.00000
+ 383 12.70954 0.00000 12.70954 0.00000
+ 384 12.71161 0.00000 12.71161 0.00000
+ 385 12.81016 0.00000 12.81016 0.00000
+ 386 12.81854 0.00000 12.81854 0.00000
+ 387 12.84748 0.00000 12.84748 0.00000
+ 388 12.84771 0.00000 12.84771 0.00000
+ 389 12.93094 0.00000 12.93094 0.00000
+ 390 12.93226 0.00000 12.93226 0.00000
+ 391 12.96005 0.00000 12.96005 0.00000
+ 392 13.02975 0.00000 13.02975 0.00000
+ 393 13.29693 0.00000 13.29693 0.00000
+ 394 13.34495 0.00000 13.34495 0.00000
+ 395 13.37591 0.00000 13.37591 0.00000
+ 396 13.47531 0.00000 13.47531 0.00000
+ 397 14.08861 0.00000 14.08861 0.00000
+ 398 14.12977 0.00000 14.12977 0.00000
+ 399 14.14398 0.00000 14.14398 0.00000
+ 400 14.15088 0.00000 14.15088 0.00000
+ 401 14.15839 0.00000 14.15839 0.00000
+ 402 14.17052 0.00000 14.17052 0.00000
+ 403 14.25965 0.00000 14.25965 0.00000
+ 404 14.72967 0.00000 14.72967 0.00000
+ 405 14.73336 0.00000 14.73336 0.00000
+ 406 14.75132 0.00000 14.75132 0.00000
+ 407 14.76695 0.00000 14.76695 0.00000
+ 408 14.76889 0.00000 14.76889 0.00000
+ 409 14.79878 0.00000 14.79878 0.00000
+ 410 14.97057 0.00000 14.97057 0.00000
+ 411 14.98672 0.00000 14.98672 0.00000
+ 412 15.08004 0.00000 15.08004 0.00000
+ 413 15.09177 0.00000 15.09177 0.00000
+ 414 15.10605 0.00000 15.10605 0.00000
+ 415 15.14833 0.00000 15.14833 0.00000
+ 416 15.15109 0.00000 15.15109 0.00000
+ 417 15.37264 0.00000 15.37264 0.00000
+ 418 15.40776 0.00000 15.40776 0.00000
+ 419 15.46393 0.00000 15.46393 0.00000
+ 420 15.48916 0.00000 15.48916 0.00000
+ 421 15.49484 0.00000 15.49484 0.00000
+ 422 15.51805 0.00000 15.51805 0.00000
+ 423 15.56018 0.00000 15.56018 0.00000
+ 424 15.59091 0.00000 15.59091 0.00000
+ 425 15.59400 0.00000 15.59400 0.00000
+ 426 15.66314 0.00000 15.66314 0.00000
+ 427 15.66704 0.00000 15.66704 0.00000
+ 428 15.69050 0.00000 15.69050 0.00000
+ 429 15.69186 0.00000 15.69186 0.00000
+ 430 15.73858 0.00000 15.73858 0.00000
+ 431 16.09682 0.00000 16.09682 0.00000
+ 432 16.11849 0.00000 16.11849 0.00000
+ 433 16.17230 0.00000 16.17230 0.00000
+ 434 16.20228 0.00000 16.20228 0.00000
+ 435 16.22991 0.00000 16.22991 0.00000
+ 436 16.24224 0.00000 16.24224 0.00000
+ 437 16.28581 0.00000 16.28581 0.00000
+ 438 16.29242 0.00000 16.29242 0.00000
+ 439 16.52927 0.00000 16.52927 0.00000
+ 440 16.53345 0.00000 16.53345 0.00000
+ 441 16.57427 0.00000 16.57427 0.00000
+ 442 16.60438 0.00000 16.60438 0.00000
+ 443 16.60744 0.00000 16.60744 0.00000
+ 444 16.61978 0.00000 16.61978 0.00000
+ 445 16.66908 0.00000 16.66908 0.00000
+ 446 16.68675 0.00000 16.68675 0.00000
+ 447 16.68909 0.00000 16.68909 0.00000
+ 448 16.71357 0.00000 16.71357 0.00000
+ 449 16.73908 0.00000 16.73908 0.00000
+ 450 16.75141 0.00000 16.75141 0.00000
+ 451 16.79967 0.00000 16.79967 0.00000
+ 452 16.84676 0.00000 16.84676 0.00000
+ 453 17.03001 0.00000 17.03001 0.00000
+ 454 17.03295 0.00000 17.03295 0.00000
+ 455 17.06188 0.00000 17.06188 0.00000
+ 456 17.08647 0.00000 17.08647 0.00000
+ 457 17.11441 0.00000 17.11441 0.00000
+ 458 17.13178 0.00000 17.13178 0.00000
+ 459 17.27042 0.00000 17.27042 0.00000
+
+Fermi level: 5.18862
+
+Gap: 4.702 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00830 -0.01236 0.00408
+ 1 Mg -0.00809 -0.00137 0.00446
+ 2 Mg -0.01066 0.00915 0.00639
+ 3 Mg 0.01920 0.00325 -0.01060
+ 4 Mg 0.02719 0.01098 -0.00938
+ 5 Mg -0.00536 -0.00249 0.02363
+ 6 Mg 0.01414 -0.00131 0.00856
+ 7 Mg 0.00319 0.00054 -0.00176
+ 8 Mg -0.00000 -0.00000 0.00000
+ 9 Mg 0.03335 0.04078 0.01360
+ 10 Mg -0.02288 -0.00229 -0.00804
+ 11 Mg -0.00761 0.02145 -0.00270
+ 12 Mg -0.01450 -0.00245 0.00801
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.01728 -0.03056 0.02195
+ 15 Mg -0.01625 0.01073 -0.01465
+ 16 Mg 0.01576 -0.03248 -0.04071
+ 17 Mg 0.00035 -0.00364 0.01617
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00035 0.00364 -0.01617
+ 20 Mg 0.00833 0.01218 0.01882
+ 21 Mg 0.00673 -0.01233 0.01991
+ 22 Mg 0.02414 -0.00231 -0.01896
+ 23 Mg -0.00387 0.02208 -0.00477
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg 0.00387 -0.02208 0.00477
+ 26 Mg -0.02414 0.00231 0.01896
+ 27 Mg -0.00673 0.01233 -0.01991
+ 28 Mg -0.00833 -0.01218 -0.01882
+ 29 Mg -0.00319 -0.00054 0.00176
+ 30 Mg -0.01414 0.00131 -0.00856
+ 31 Mg -0.01576 0.03248 0.04071
+ 32 Mg 0.01625 -0.01073 0.01465
+ 33 Mg -0.01728 0.03056 -0.02195
+ 34 Mg 0.01450 0.00245 -0.00801
+ 35 Mg 0.00761 -0.02145 0.00270
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02288 0.00229 0.00804
+ 38 Mg -0.03335 -0.04078 -0.01360
+ 39 Mg 0.00809 0.00137 -0.00446
+ 40 Mg 0.00000 0.00000 -0.00000
+ 41 Mg 0.00536 0.00249 -0.02363
+ 42 Mg -0.02719 -0.01098 0.00938
+ 43 Mg -0.01920 -0.00325 0.01060
+ 44 Mg -0.00000 0.00000 -0.00000
+ 45 Mg 0.01066 -0.00915 -0.00639
+ 46 Mg 0.00830 0.01236 -0.00408
+ 47 O -0.02600 0.01425 -0.02864
+ 48 O 0.02350 0.00801 -0.03070
+ 49 O 0.01526 0.00361 -0.01108
+ 50 O -0.00088 -0.00083 -0.00010
+ 51 O -0.02350 -0.00801 0.03070
+ 52 O -0.01663 -0.01143 0.03592
+ 53 O 0.02600 -0.01425 0.02864
+ 54 O -0.01303 -0.01846 0.02279
+ 55 O -0.04096 0.00169 -0.00413
+ 56 O 0.00088 0.00083 0.00010
+ 57 O 0.01928 0.01678 -0.02652
+ 58 O -0.01526 -0.00361 0.01108
+ 59 O -0.00484 -0.00501 0.01734
+ 60 O 0.03586 -0.00746 -0.00392
+ 61 O 0.01516 0.00352 0.02854
+ 62 O -0.01575 0.00663 0.02315
+ 63 O -0.03007 0.01118 0.00100
+ 64 O 0.01433 -0.01622 0.03508
+ 65 O 0.01446 -0.02537 0.01843
+ 66 O -0.02536 -0.01358 -0.00046
+ 67 O 0.01543 -0.02612 0.01996
+ 68 O 0.02114 -0.03275 0.00560
+ 69 O -0.01805 0.00114 -0.00470
+ 70 O 0.01771 0.00197 -0.00712
+ 71 O -0.00132 0.03537 0.00844
+ 72 O -0.00237 0.03592 -0.01596
+ 73 O 0.03921 0.00259 -0.00392
+ 74 O 0.02536 0.01358 0.00046
+ 75 O -0.01446 0.02537 -0.01843
+ 76 O 0.03007 -0.01118 -0.00100
+ 77 O 0.01575 -0.00663 -0.02315
+ 78 O -0.01516 -0.00352 -0.02854
+ 79 O -0.00057 0.00058 0.00090
+ 80 O 0.00237 -0.03592 0.01596
+ 81 O 0.00132 -0.03537 -0.00844
+ 82 O 0.01805 -0.00114 0.00470
+ 83 O -0.02114 0.03275 -0.00560
+ 84 O -0.01543 0.02612 -0.01996
+ 85 O 0.04096 -0.00169 0.00413
+ 86 O 0.01303 0.01846 -0.02279
+ 87 O -0.03921 -0.00259 0.00392
+ 88 O 0.01663 0.01143 -0.03592
+ 89 O -0.03586 0.00746 0.00392
+ 90 O 0.00484 0.00501 -0.01734
+ 91 O 0.00057 -0.00058 -0.00090
+ 92 O -0.01928 -0.01678 0.02652
+ 93 O -0.01433 0.01622 -0.03508
+ 94 O -0.01771 -0.00197 0.00712
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.303724 0.073468 7.814909 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.630884 -2.181182 7.123709 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.180207 5.269379 7.818144 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435146 2.892316 7.095094 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.870687 0.139569 7.792393 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716327 0.567646 6.391323 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.633080 -2.180574 7.125488 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000126 -1.736460 5.671254 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.027545 5.195253 7.794661 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.582371 5.651665 6.379209 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711001 2.908175 7.095197 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854471 3.328530 5.670426 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.411076 0.603283 6.363614 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.846425 1.009220 4.950482 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.726741 1.454142 3.571223 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136801 -1.757368 5.743303 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000221 -0.847354 2.763682 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.591398 5.694638 6.437736 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004095 6.080468 4.977412 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.557597 6.521215 3.536296 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.282524 3.342842 5.675581 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.858137 4.181909 2.831404 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.981983 1.003536 4.970689 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420292 1.444283 3.529573 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.832988 1.830112 2.069249 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136454 -0.868262 2.835731 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.503500 -0.424148 1.381497 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.151128 6.070609 4.935762 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.577961 6.515531 3.556502 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.013311 6.921468 2.143370 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.278857 4.196221 2.836559 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.713386 4.616576 1.411788 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.006757 1.873086 2.127775 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.451931 2.329498 0.712324 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.767464 -0.423540 1.383275 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140714 6.957105 2.115662 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.553700 7.385182 0.714592 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.859532 4.632435 1.411891 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.604594 2.255372 0.688841 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.728110 7.451283 0.692075 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.276810 -0.138265 4.593737 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.284687 7.672035 3.883462 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420225 4.910406 4.597534 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136420 2.607100 3.898654 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.860301 -0.147284 4.623523 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.835713 0.287509 3.202724 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.852424 7.663016 3.913248 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.849024 8.103773 2.480118 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.263032 8.534445 1.067612 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712033 4.917650 4.608331 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992747 5.353907 3.185478 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.004162 2.614345 3.909451 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.692077 3.050342 2.487717 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.140397 3.473862 1.065868 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.709347 0.290382 3.185259 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.916420 0.769919 1.888396 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.849847 1.157683 0.354813 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.723759 8.098471 2.491059 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.799057 8.431069 1.134048 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.597647 6.291153 8.132957 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.857931 5.350675 3.192378 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.715168 5.771920 1.778438 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.983803 6.207228 0.359906 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.572394 3.048455 2.491652 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000378 3.470019 1.061787 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.557565 1.316395 8.153941 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.296134 0.724312 1.776900 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.826740 1.233597 0.374028 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.223444 -0.906319 7.372937 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.425460 6.367068 8.152172 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.340806 6.754832 6.618589 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.715040 7.234369 5.321726 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425225 5.786006 1.772295 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.866822 6.208356 0.353044 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424765 4.054732 7.445198 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.559416 1.317523 8.147079 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.139555 1.752831 6.728547 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.566456 2.174076 5.314607 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.838646 -1.009694 7.439372 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424637 -0.579022 6.026867 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.871747 6.800438 6.730084 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.411326 7.237242 5.304261 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.716010 4.050889 7.441117 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.267691 4.474409 6.019268 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000839 1.738745 6.734690 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568360 2.170844 5.321506 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.700627 -0.573720 6.015925 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.851992 4.476296 6.015333 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:05:37 -479.087143 -4.38 -0.0000
+iter: 2 16:05:45 -479.087008 -5.38 -3.80 -0.0000
+iter: 3 16:05:53 -479.086781c -5.76 -3.84 -0.0000
+iter: 4 16:06:00 -479.086694c -5.76 -3.97 -0.0000
+iter: 5 16:06:07 -479.086686c -5.52 -4.20c -0.0000
+iter: 6 16:06:14 -479.086680c -6.61 -4.60c -0.0000
+iter: 7 16:06:21 -479.086658c -7.32 -4.67c -0.0000
+iter: 8 16:06:28 -479.086658c -7.83c -4.89c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +243.556129
+Potential: -45.364655
+External: +0.000000
+XC: -669.750940
+Entropy (-ST): -0.341547
+Local: -7.356420
+SIC: +0.000000
+--------------------------
+Free energy: -479.257432
+Extrapolated: -479.086658
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.56136 1.00000 -67.56136 1.00000
+ 1 -67.56020 1.00000 -67.56020 1.00000
+ 2 -67.55773 1.00000 -67.55773 1.00000
+ 3 -67.55705 1.00000 -67.55705 1.00000
+ 4 -67.55652 1.00000 -67.55652 1.00000
+ 5 -67.55608 1.00000 -67.55608 1.00000
+ 6 -67.55472 1.00000 -67.55472 1.00000
+ 7 -67.55457 1.00000 -67.55457 1.00000
+ 8 -67.55365 1.00000 -67.55365 1.00000
+ 9 -67.55353 1.00000 -67.55353 1.00000
+ 10 -67.55233 1.00000 -67.55233 1.00000
+ 11 -67.55206 1.00000 -67.55206 1.00000
+ 12 -67.55195 1.00000 -67.55195 1.00000
+ 13 -67.54747 1.00000 -67.54747 1.00000
+ 14 -67.54746 1.00000 -67.54746 1.00000
+ 15 -67.54708 1.00000 -67.54708 1.00000
+ 16 -67.54706 1.00000 -67.54706 1.00000
+ 17 -67.54202 1.00000 -67.54202 1.00000
+ 18 -67.54201 1.00000 -67.54201 1.00000
+ 19 -67.54166 1.00000 -67.54166 1.00000
+ 20 -67.54165 1.00000 -67.54165 1.00000
+ 21 -67.53438 1.00000 -67.53438 1.00000
+ 22 -67.52398 1.00000 -67.52398 1.00000
+ 23 -67.52395 1.00000 -67.52395 1.00000
+ 24 -67.46973 1.00000 -67.46973 1.00000
+ 25 -67.46607 1.00000 -67.46607 1.00000
+ 26 -67.46607 1.00000 -67.46607 1.00000
+ 27 -67.40874 1.00000 -67.40874 1.00000
+ 28 -67.40837 1.00000 -67.40837 1.00000
+ 29 -67.40735 1.00000 -67.40735 1.00000
+ 30 -67.40733 1.00000 -67.40733 1.00000
+ 31 -67.40442 1.00000 -67.40442 1.00000
+ 32 -67.40401 1.00000 -67.40401 1.00000
+ 33 -67.40294 1.00000 -67.40294 1.00000
+ 34 -67.40245 1.00000 -67.40245 1.00000
+ 35 -67.40112 1.00000 -67.40112 1.00000
+ 36 -67.40066 1.00000 -67.40066 1.00000
+ 37 -67.39919 1.00000 -67.39919 1.00000
+ 38 -67.39914 1.00000 -67.39914 1.00000
+ 39 -67.39449 1.00000 -67.39449 1.00000
+ 40 -67.39433 1.00000 -67.39433 1.00000
+ 41 -67.28445 1.00000 -67.28445 1.00000
+ 42 -67.28443 1.00000 -67.28443 1.00000
+ 43 -67.28443 1.00000 -67.28443 1.00000
+ 44 -67.28440 1.00000 -67.28440 1.00000
+ 45 -67.26445 1.00000 -67.26445 1.00000
+ 46 -67.26445 1.00000 -67.26445 1.00000
+ 47 -34.37789 1.00000 -34.37789 1.00000
+ 48 -34.36441 1.00000 -34.36441 1.00000
+ 49 -34.36157 1.00000 -34.36157 1.00000
+ 50 -34.36033 1.00000 -34.36033 1.00000
+ 51 -34.35652 1.00000 -34.35652 1.00000
+ 52 -34.35650 1.00000 -34.35650 1.00000
+ 53 -34.35597 1.00000 -34.35597 1.00000
+ 54 -34.35546 1.00000 -34.35546 1.00000
+ 55 -34.35406 1.00000 -34.35406 1.00000
+ 56 -34.35126 1.00000 -34.35126 1.00000
+ 57 -34.34945 1.00000 -34.34945 1.00000
+ 58 -34.34869 1.00000 -34.34869 1.00000
+ 59 -34.34837 1.00000 -34.34837 1.00000
+ 60 -34.34796 1.00000 -34.34796 1.00000
+ 61 -34.34647 1.00000 -34.34647 1.00000
+ 62 -34.34558 1.00000 -34.34558 1.00000
+ 63 -34.34494 1.00000 -34.34494 1.00000
+ 64 -34.34474 1.00000 -34.34474 1.00000
+ 65 -34.34469 1.00000 -34.34469 1.00000
+ 66 -34.33869 1.00000 -34.33869 1.00000
+ 67 -34.33699 1.00000 -34.33699 1.00000
+ 68 -34.33690 1.00000 -34.33690 1.00000
+ 69 -34.33687 1.00000 -34.33687 1.00000
+ 70 -34.33457 1.00000 -34.33457 1.00000
+ 71 -34.33403 1.00000 -34.33403 1.00000
+ 72 -34.33306 1.00000 -34.33306 1.00000
+ 73 -34.33203 1.00000 -34.33203 1.00000
+ 74 -34.33179 1.00000 -34.33179 1.00000
+ 75 -34.33163 1.00000 -34.33163 1.00000
+ 76 -34.33111 1.00000 -34.33111 1.00000
+ 77 -34.33082 1.00000 -34.33082 1.00000
+ 78 -34.33007 1.00000 -34.33007 1.00000
+ 79 -34.32752 1.00000 -34.32752 1.00000
+ 80 -34.32641 1.00000 -34.32641 1.00000
+ 81 -34.32622 1.00000 -34.32622 1.00000
+ 82 -34.32511 1.00000 -34.32511 1.00000
+ 83 -34.32457 1.00000 -34.32457 1.00000
+ 84 -34.32380 1.00000 -34.32380 1.00000
+ 85 -34.32229 1.00000 -34.32229 1.00000
+ 86 -34.32158 1.00000 -34.32158 1.00000
+ 87 -34.32067 1.00000 -34.32067 1.00000
+ 88 -34.31853 1.00000 -34.31853 1.00000
+ 89 -34.31848 1.00000 -34.31848 1.00000
+ 90 -34.31819 1.00000 -34.31819 1.00000
+ 91 -34.31796 1.00000 -34.31796 1.00000
+ 92 -34.31770 1.00000 -34.31770 1.00000
+ 93 -34.31594 1.00000 -34.31594 1.00000
+ 94 -34.31584 1.00000 -34.31584 1.00000
+ 95 -34.31568 1.00000 -34.31568 1.00000
+ 96 -34.31535 1.00000 -34.31535 1.00000
+ 97 -34.31533 1.00000 -34.31533 1.00000
+ 98 -34.31388 1.00000 -34.31388 1.00000
+ 99 -34.31309 1.00000 -34.31309 1.00000
+ 100 -34.31196 1.00000 -34.31196 1.00000
+ 101 -34.31192 1.00000 -34.31192 1.00000
+ 102 -34.31184 1.00000 -34.31184 1.00000
+ 103 -34.31040 1.00000 -34.31040 1.00000
+ 104 -34.31027 1.00000 -34.31027 1.00000
+ 105 -34.30977 1.00000 -34.30977 1.00000
+ 106 -34.30896 1.00000 -34.30896 1.00000
+ 107 -34.30548 1.00000 -34.30548 1.00000
+ 108 -34.30486 1.00000 -34.30486 1.00000
+ 109 -34.30327 1.00000 -34.30327 1.00000
+ 110 -34.30285 1.00000 -34.30285 1.00000
+ 111 -34.30252 1.00000 -34.30252 1.00000
+ 112 -34.30152 1.00000 -34.30152 1.00000
+ 113 -34.30112 1.00000 -34.30112 1.00000
+ 114 -34.29996 1.00000 -34.29996 1.00000
+ 115 -34.29345 1.00000 -34.29345 1.00000
+ 116 -34.29230 1.00000 -34.29230 1.00000
+ 117 -34.29017 1.00000 -34.29017 1.00000
+ 118 -34.28949 1.00000 -34.28949 1.00000
+ 119 -34.24560 1.00000 -34.24560 1.00000
+ 120 -34.24319 1.00000 -34.24319 1.00000
+ 121 -34.24157 1.00000 -34.24157 1.00000
+ 122 -34.24079 1.00000 -34.24079 1.00000
+ 123 -34.24052 1.00000 -34.24052 1.00000
+ 124 -34.24014 1.00000 -34.24014 1.00000
+ 125 -34.23782 1.00000 -34.23782 1.00000
+ 126 -34.23640 1.00000 -34.23640 1.00000
+ 127 -34.23457 1.00000 -34.23457 1.00000
+ 128 -34.22156 1.00000 -34.22156 1.00000
+ 129 -34.21361 1.00000 -34.21361 1.00000
+ 130 -34.21147 1.00000 -34.21147 1.00000
+ 131 -34.20851 1.00000 -34.20851 1.00000
+ 132 -34.20144 1.00000 -34.20144 1.00000
+ 133 -34.20103 1.00000 -34.20103 1.00000
+ 134 -34.19889 1.00000 -34.19889 1.00000
+ 135 -34.19241 1.00000 -34.19241 1.00000
+ 136 -34.19163 1.00000 -34.19163 1.00000
+ 137 -34.19078 1.00000 -34.19078 1.00000
+ 138 -34.19049 1.00000 -34.19049 1.00000
+ 139 -34.18974 1.00000 -34.18974 1.00000
+ 140 -34.18679 1.00000 -34.18679 1.00000
+ 141 -34.18601 1.00000 -34.18601 1.00000
+ 142 -34.18547 1.00000 -34.18547 1.00000
+ 143 -34.18517 1.00000 -34.18517 1.00000
+ 144 -34.18261 1.00000 -34.18261 1.00000
+ 145 -34.18227 1.00000 -34.18227 1.00000
+ 146 -34.18086 1.00000 -34.18086 1.00000
+ 147 -34.18012 1.00000 -34.18012 1.00000
+ 148 -34.18010 1.00000 -34.18010 1.00000
+ 149 -34.17978 1.00000 -34.17978 1.00000
+ 150 -34.17467 1.00000 -34.17467 1.00000
+ 151 -34.17403 1.00000 -34.17403 1.00000
+ 152 -34.16823 1.00000 -34.16823 1.00000
+ 153 -34.16706 1.00000 -34.16706 1.00000
+ 154 -34.16673 1.00000 -34.16673 1.00000
+ 155 -34.16600 1.00000 -34.16600 1.00000
+ 156 -34.16587 1.00000 -34.16587 1.00000
+ 157 -34.16489 1.00000 -34.16489 1.00000
+ 158 -34.16193 1.00000 -34.16193 1.00000
+ 159 -34.16090 1.00000 -34.16090 1.00000
+ 160 -34.16035 1.00000 -34.16035 1.00000
+ 161 -34.15990 1.00000 -34.15990 1.00000
+ 162 -34.15971 1.00000 -34.15971 1.00000
+ 163 -34.15746 1.00000 -34.15746 1.00000
+ 164 -34.15318 1.00000 -34.15318 1.00000
+ 165 -34.15309 1.00000 -34.15309 1.00000
+ 166 -34.15178 1.00000 -34.15178 1.00000
+ 167 -34.15126 1.00000 -34.15126 1.00000
+ 168 -34.14990 1.00000 -34.14990 1.00000
+ 169 -34.14604 1.00000 -34.14604 1.00000
+ 170 -34.06987 1.00000 -34.06987 1.00000
+ 171 -34.06899 1.00000 -34.06899 1.00000
+ 172 -34.06865 1.00000 -34.06865 1.00000
+ 173 -34.06819 1.00000 -34.06819 1.00000
+ 174 -34.06814 1.00000 -34.06814 1.00000
+ 175 -34.06758 1.00000 -34.06758 1.00000
+ 176 -34.06747 1.00000 -34.06747 1.00000
+ 177 -34.06725 1.00000 -34.06725 1.00000
+ 178 -34.04938 1.00000 -34.04938 1.00000
+ 179 -34.04923 1.00000 -34.04923 1.00000
+ 180 -34.04909 1.00000 -34.04909 1.00000
+ 181 -34.04749 1.00000 -34.04749 1.00000
+ 182 -34.04302 1.00000 -34.04302 1.00000
+ 183 -34.04153 1.00000 -34.04153 1.00000
+ 184 -34.04112 1.00000 -34.04112 1.00000
+ 185 -34.04037 1.00000 -34.04037 1.00000
+ 186 -34.02157 1.00000 -34.02157 1.00000
+ 187 -34.02153 1.00000 -34.02153 1.00000
+ 188 -12.69172 1.00000 -12.69172 1.00000
+ 189 -12.10353 1.00000 -12.10353 1.00000
+ 190 -12.09744 1.00000 -12.09744 1.00000
+ 191 -12.03982 1.00000 -12.03982 1.00000
+ 192 -12.01170 1.00000 -12.01170 1.00000
+ 193 -11.98892 1.00000 -11.98892 1.00000
+ 194 -11.98063 1.00000 -11.98063 1.00000
+ 195 -11.93871 1.00000 -11.93871 1.00000
+ 196 -11.90363 1.00000 -11.90363 1.00000
+ 197 -11.85142 1.00000 -11.85142 1.00000
+ 198 -11.81419 1.00000 -11.81419 1.00000
+ 199 -11.80675 1.00000 -11.80675 1.00000
+ 200 -11.71558 1.00000 -11.71558 1.00000
+ 201 -11.62100 1.00000 -11.62100 1.00000
+ 202 -11.60284 1.00000 -11.60284 1.00000
+ 203 -11.59852 1.00000 -11.59852 1.00000
+ 204 -11.54489 1.00000 -11.54489 1.00000
+ 205 -11.47241 1.00000 -11.47241 1.00000
+ 206 -11.44174 1.00000 -11.44174 1.00000
+ 207 -11.42588 1.00000 -11.42588 1.00000
+ 208 -11.40639 1.00000 -11.40639 1.00000
+ 209 -11.39375 1.00000 -11.39375 1.00000
+ 210 -11.39265 1.00000 -11.39265 1.00000
+ 211 -11.38875 1.00000 -11.38875 1.00000
+ 212 -11.35763 1.00000 -11.35763 1.00000
+ 213 -11.31442 1.00000 -11.31442 1.00000
+ 214 -11.30173 1.00000 -11.30173 1.00000
+ 215 -11.29350 1.00000 -11.29350 1.00000
+ 216 -11.28639 1.00000 -11.28639 1.00000
+ 217 -11.28039 1.00000 -11.28039 1.00000
+ 218 -11.27587 1.00000 -11.27587 1.00000
+ 219 -11.25904 1.00000 -11.25904 1.00000
+ 220 -11.25665 1.00000 -11.25665 1.00000
+ 221 -11.25049 1.00000 -11.25049 1.00000
+ 222 -11.23547 1.00000 -11.23547 1.00000
+ 223 -11.22514 1.00000 -11.22514 1.00000
+ 224 -11.21312 1.00000 -11.21312 1.00000
+ 225 -11.21272 1.00000 -11.21272 1.00000
+ 226 -11.19653 1.00000 -11.19653 1.00000
+ 227 -11.19289 1.00000 -11.19289 1.00000
+ 228 -11.17399 1.00000 -11.17399 1.00000
+ 229 -11.16409 1.00000 -11.16409 1.00000
+ 230 -10.98709 1.00000 -10.98709 1.00000
+ 231 -10.86019 1.00000 -10.86019 1.00000
+ 232 -10.84287 1.00000 -10.84287 1.00000
+ 233 -10.82485 1.00000 -10.82485 1.00000
+ 234 -10.79592 1.00000 -10.79592 1.00000
+ 235 -10.79029 1.00000 -10.79029 1.00000
+ 236 0.17505 1.00000 0.17505 1.00000
+ 237 0.17589 1.00000 0.17589 1.00000
+ 238 0.17682 1.00000 0.17682 1.00000
+ 239 0.27579 1.00000 0.27579 1.00000
+ 240 0.72163 1.00000 0.72163 1.00000
+ 241 0.72896 1.00000 0.72896 1.00000
+ 242 0.72926 1.00000 0.72926 1.00000
+ 243 1.00524 1.00000 1.00524 1.00000
+ 244 1.00529 1.00000 1.00529 1.00000
+ 245 1.01312 1.00000 1.01312 1.00000
+ 246 1.01361 1.00000 1.01361 1.00000
+ 247 1.05546 1.00000 1.05546 1.00000
+ 248 1.10990 1.00000 1.10990 1.00000
+ 249 1.18021 1.00000 1.18021 1.00000
+ 250 1.20331 1.00000 1.20331 1.00000
+ 251 1.20695 1.00000 1.20695 1.00000
+ 252 1.23799 1.00000 1.23799 1.00000
+ 253 1.25514 1.00000 1.25514 1.00000
+ 254 1.25873 1.00000 1.25873 1.00000
+ 255 1.27806 1.00000 1.27806 1.00000
+ 256 1.28551 1.00000 1.28551 1.00000
+ 257 1.30288 1.00000 1.30288 1.00000
+ 258 1.32069 1.00000 1.32069 1.00000
+ 259 1.33958 1.00000 1.33958 1.00000
+ 260 1.36842 1.00000 1.36842 1.00000
+ 261 1.38372 1.00000 1.38372 1.00000
+ 262 1.39278 1.00000 1.39278 1.00000
+ 263 1.40329 1.00000 1.40329 1.00000
+ 264 1.42977 1.00000 1.42977 1.00000
+ 265 1.50983 1.00000 1.50983 1.00000
+ 266 1.51968 1.00000 1.51968 1.00000
+ 267 1.55592 1.00000 1.55592 1.00000
+ 268 1.55878 1.00000 1.55878 1.00000
+ 269 1.60491 1.00000 1.60491 1.00000
+ 270 1.72008 1.00000 1.72008 1.00000
+ 271 1.74139 1.00000 1.74139 1.00000
+ 272 1.78573 1.00000 1.78573 1.00000
+ 273 1.79298 1.00000 1.79298 1.00000
+ 274 1.83300 1.00000 1.83300 1.00000
+ 275 1.91630 1.00000 1.91630 1.00000
+ 276 1.94977 1.00000 1.94977 1.00000
+ 277 2.04839 1.00000 2.04839 1.00000
+ 278 2.06277 1.00000 2.06277 1.00000
+ 279 2.08185 1.00000 2.08185 1.00000
+ 280 2.12309 1.00000 2.12309 1.00000
+ 281 2.16080 1.00000 2.16080 1.00000
+ 282 2.17393 1.00000 2.17393 1.00000
+ 283 2.20620 1.00000 2.20620 1.00000
+ 284 2.22853 1.00000 2.22853 1.00000
+ 285 2.23036 1.00000 2.23036 1.00000
+ 286 2.26906 1.00000 2.26906 1.00000
+ 287 2.29726 1.00000 2.29726 1.00000
+ 288 2.35671 1.00000 2.35671 1.00000
+ 289 2.40160 1.00000 2.40160 1.00000
+ 290 2.44180 1.00000 2.44180 1.00000
+ 291 2.52492 1.00000 2.52492 1.00000
+ 292 2.59291 1.00000 2.59291 1.00000
+ 293 2.62126 1.00000 2.62126 1.00000
+ 294 2.63760 1.00000 2.63760 1.00000
+ 295 2.64853 1.00000 2.64853 1.00000
+ 296 2.79310 1.00000 2.79310 1.00000
+ 297 2.89036 1.00000 2.89036 1.00000
+ 298 2.98159 1.00000 2.98159 1.00000
+ 299 2.99856 1.00000 2.99856 1.00000
+ 300 3.00535 1.00000 3.00535 1.00000
+ 301 3.01131 1.00000 3.01131 1.00000
+ 302 3.02395 1.00000 3.02395 1.00000
+ 303 3.02479 1.00000 3.02479 1.00000
+ 304 3.05245 1.00000 3.05245 1.00000
+ 305 3.17105 1.00000 3.17105 1.00000
+ 306 3.18315 1.00000 3.18315 1.00000
+ 307 3.50290 1.00000 3.50290 1.00000
+ 308 3.50568 1.00000 3.50568 1.00000
+ 309 3.53004 1.00000 3.53004 1.00000
+ 310 3.53921 1.00000 3.53921 1.00000
+ 311 3.56023 1.00000 3.56023 1.00000
+ 312 3.56028 1.00000 3.56028 1.00000
+ 313 3.57657 1.00000 3.57657 1.00000
+ 314 3.58150 1.00000 3.58150 1.00000
+ 315 3.59112 1.00000 3.59112 1.00000
+ 316 3.59822 1.00000 3.59822 1.00000
+ 317 3.61753 1.00000 3.61753 1.00000
+ 318 3.68048 1.00000 3.68048 1.00000
+ 319 3.68056 1.00000 3.68056 1.00000
+ 320 3.68698 1.00000 3.68698 1.00000
+ 321 3.70731 1.00000 3.70731 1.00000
+ 322 3.70997 1.00000 3.70997 1.00000
+ 323 3.71527 1.00000 3.71527 1.00000
+ 324 3.74713 1.00000 3.74713 1.00000
+ 325 3.76538 1.00000 3.76538 1.00000
+ 326 3.79516 1.00000 3.79516 1.00000
+ 327 3.80284 1.00000 3.80284 1.00000
+ 328 3.82414 1.00000 3.82414 1.00000
+ 329 3.84538 1.00000 3.84538 1.00000
+ 330 3.86176 1.00000 3.86176 1.00000
+ 331 3.86934 1.00000 3.86934 1.00000
+ 332 3.87933 1.00000 3.87933 1.00000
+ 333 3.88061 1.00000 3.88061 1.00000
+ 334 3.88644 1.00000 3.88644 1.00000
+ 335 3.90441 1.00000 3.90441 1.00000
+ 336 3.92229 1.00000 3.92229 1.00000
+ 337 3.94699 1.00000 3.94699 1.00000
+ 338 3.95057 1.00000 3.95057 1.00000
+ 339 3.95149 1.00000 3.95149 1.00000
+ 340 3.98015 0.99999 3.98015 0.99999
+ 341 3.98705 0.99999 3.98705 0.99999
+ 342 3.99288 0.99999 3.99288 0.99999
+ 343 4.02075 0.99999 4.02075 0.99999
+ 344 4.02544 0.99999 4.02544 0.99999
+ 345 4.06104 0.99999 4.06104 0.99999
+ 346 4.07206 0.99999 4.07206 0.99999
+ 347 4.08139 0.99998 4.08139 0.99998
+ 348 4.10920 0.99998 4.10920 0.99998
+ 349 4.12429 0.99998 4.12429 0.99998
+ 350 4.12799 0.99997 4.12799 0.99997
+ 351 4.14582 0.99997 4.14582 0.99997
+ 352 4.16077 0.99996 4.16077 0.99996
+ 353 4.16578 0.99996 4.16578 0.99996
+ 354 4.19772 0.99995 4.19772 0.99995
+ 355 4.22234 0.99993 4.22234 0.99993
+ 356 4.23180 0.99993 4.23180 0.99993
+ 357 4.23329 0.99993 4.23329 0.99993
+ 358 4.23375 0.99993 4.23375 0.99993
+ 359 4.28663 0.99987 4.28663 0.99987
+ 360 4.29303 0.99987 4.29303 0.99987
+ 361 4.30465 0.99985 4.30465 0.99985
+ 362 4.30830 0.99984 4.30830 0.99984
+ 363 4.32671 0.99981 4.32671 0.99981
+ 364 4.36567 0.99972 4.36567 0.99972
+ 365 4.37992 0.99968 4.37992 0.99968
+ 366 4.47009 0.99922 4.47009 0.99922
+ 367 4.47051 0.99921 4.47051 0.99921
+ 368 4.48021 0.99913 4.48021 0.99913
+ 369 4.51482 0.99878 4.51482 0.99878
+ 370 4.58343 0.99757 4.58343 0.99757
+ 371 4.59287 0.99733 4.59287 0.99733
+ 372 4.60090 0.99711 4.60090 0.99711
+ 373 4.62931 0.99617 4.62931 0.99617
+ 374 4.63411 0.99598 4.63411 0.99598
+ 375 4.88842 0.95114 4.88842 0.95114
+ 376 4.93649 0.92330 4.93649 0.92330
+ 377 4.97826 0.88799 4.97826 0.88799
+ 378 4.98223 0.88398 4.98223 0.88398
+ 379 4.99066 0.87505 4.99066 0.87505
+ 380 9.69724 0.00000 9.69724 0.00000
+ 381 12.10187 0.00000 12.10187 0.00000
+ 382 12.12724 0.00000 12.12724 0.00000
+ 383 12.71215 0.00000 12.71215 0.00000
+ 384 12.71337 0.00000 12.71337 0.00000
+ 385 12.81170 0.00000 12.81170 0.00000
+ 386 12.81813 0.00000 12.81813 0.00000
+ 387 12.84840 0.00000 12.84840 0.00000
+ 388 12.85112 0.00000 12.85112 0.00000
+ 389 12.93030 0.00000 12.93030 0.00000
+ 390 12.93527 0.00000 12.93527 0.00000
+ 391 12.96099 0.00000 12.96099 0.00000
+ 392 13.02910 0.00000 13.02910 0.00000
+ 393 13.29927 0.00000 13.29927 0.00000
+ 394 13.34083 0.00000 13.34083 0.00000
+ 395 13.37633 0.00000 13.37633 0.00000
+ 396 13.47229 0.00000 13.47229 0.00000
+ 397 14.09087 0.00000 14.09087 0.00000
+ 398 14.13195 0.00000 14.13195 0.00000
+ 399 14.14244 0.00000 14.14244 0.00000
+ 400 14.15297 0.00000 14.15297 0.00000
+ 401 14.15860 0.00000 14.15860 0.00000
+ 402 14.17195 0.00000 14.17195 0.00000
+ 403 14.25803 0.00000 14.25803 0.00000
+ 404 14.73039 0.00000 14.73039 0.00000
+ 405 14.73337 0.00000 14.73337 0.00000
+ 406 14.75327 0.00000 14.75327 0.00000
+ 407 14.76676 0.00000 14.76676 0.00000
+ 408 14.76870 0.00000 14.76870 0.00000
+ 409 14.79810 0.00000 14.79810 0.00000
+ 410 14.96842 0.00000 14.96842 0.00000
+ 411 14.98494 0.00000 14.98494 0.00000
+ 412 15.08386 0.00000 15.08386 0.00000
+ 413 15.09353 0.00000 15.09353 0.00000
+ 414 15.10040 0.00000 15.10040 0.00000
+ 415 15.14535 0.00000 15.14535 0.00000
+ 416 15.15230 0.00000 15.15230 0.00000
+ 417 15.37411 0.00000 15.37411 0.00000
+ 418 15.40965 0.00000 15.40965 0.00000
+ 419 15.47012 0.00000 15.47012 0.00000
+ 420 15.49121 0.00000 15.49121 0.00000
+ 421 15.49520 0.00000 15.49520 0.00000
+ 422 15.51804 0.00000 15.51804 0.00000
+ 423 15.56921 0.00000 15.56921 0.00000
+ 424 15.59371 0.00000 15.59371 0.00000
+ 425 15.59759 0.00000 15.59759 0.00000
+ 426 15.66148 0.00000 15.66148 0.00000
+ 427 15.66162 0.00000 15.66162 0.00000
+ 428 15.68675 0.00000 15.68675 0.00000
+ 429 15.69047 0.00000 15.69047 0.00000
+ 430 15.73400 0.00000 15.73400 0.00000
+ 431 16.10178 0.00000 16.10178 0.00000
+ 432 16.11374 0.00000 16.11374 0.00000
+ 433 16.16750 0.00000 16.16750 0.00000
+ 434 16.20219 0.00000 16.20219 0.00000
+ 435 16.22952 0.00000 16.22952 0.00000
+ 436 16.24589 0.00000 16.24589 0.00000
+ 437 16.28671 0.00000 16.28671 0.00000
+ 438 16.29081 0.00000 16.29081 0.00000
+ 439 16.53317 0.00000 16.53317 0.00000
+ 440 16.53605 0.00000 16.53605 0.00000
+ 441 16.57964 0.00000 16.57964 0.00000
+ 442 16.59867 0.00000 16.59867 0.00000
+ 443 16.60959 0.00000 16.60959 0.00000
+ 444 16.62095 0.00000 16.62095 0.00000
+ 445 16.67002 0.00000 16.67002 0.00000
+ 446 16.68591 0.00000 16.68591 0.00000
+ 447 16.68873 0.00000 16.68873 0.00000
+ 448 16.71480 0.00000 16.71480 0.00000
+ 449 16.74276 0.00000 16.74276 0.00000
+ 450 16.75243 0.00000 16.75243 0.00000
+ 451 16.79837 0.00000 16.79837 0.00000
+ 452 16.84396 0.00000 16.84396 0.00000
+ 453 17.03407 0.00000 17.03407 0.00000
+ 454 17.03558 0.00000 17.03558 0.00000
+ 455 17.06000 0.00000 17.06000 0.00000
+ 456 17.08436 0.00000 17.08436 0.00000
+ 457 17.11430 0.00000 17.11430 0.00000
+ 458 17.13326 0.00000 17.13326 0.00000
+ 459 17.26719 0.00000 17.26719 0.00000
+
+Fermi level: 5.18530
+
+Gap: 4.707 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00936 -0.01332 0.00672
+ 1 Mg -0.01317 -0.00223 0.00727
+ 2 Mg -0.01362 0.00944 0.00597
+ 3 Mg 0.02467 0.00417 -0.01362
+ 4 Mg 0.01054 0.02700 -0.00762
+ 5 Mg 0.00554 0.01576 0.01526
+ 6 Mg 0.01794 -0.00196 0.00836
+ 7 Mg 0.00376 0.00064 -0.00207
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg 0.01076 0.02338 0.00712
+ 10 Mg -0.00587 -0.01581 -0.01507
+ 11 Mg -0.01436 0.00417 -0.01476
+ 12 Mg -0.02296 -0.00388 0.01267
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.00547 -0.00879 0.00722
+ 15 Mg -0.00973 0.02207 0.00426
+ 16 Mg 0.00542 -0.02065 -0.01605
+ 17 Mg -0.00155 -0.00526 0.01912
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg 0.00155 0.00526 -0.01912
+ 20 Mg 0.00807 0.01203 0.01831
+ 21 Mg -0.00280 -0.02418 0.00266
+ 22 Mg 0.01842 -0.02210 -0.00837
+ 23 Mg -0.00610 0.00556 -0.01932
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.00610 -0.00556 0.01932
+ 26 Mg -0.01842 0.02210 0.00837
+ 27 Mg 0.00280 0.02418 -0.00266
+ 28 Mg -0.00807 -0.01203 -0.01831
+ 29 Mg -0.00376 -0.00064 0.00207
+ 30 Mg -0.01794 0.00196 -0.00836
+ 31 Mg -0.00542 0.02065 0.01605
+ 32 Mg 0.00973 -0.02207 -0.00426
+ 33 Mg -0.00547 0.00879 -0.00722
+ 34 Mg 0.02296 0.00388 -0.01267
+ 35 Mg 0.01436 -0.00417 0.01476
+ 36 Mg -0.00000 0.00000 0.00000
+ 37 Mg 0.00587 0.01581 0.01507
+ 38 Mg -0.01076 -0.02338 -0.00712
+ 39 Mg 0.01317 0.00223 -0.00727
+ 40 Mg 0.00000 -0.00000 0.00000
+ 41 Mg -0.00554 -0.01576 -0.01526
+ 42 Mg -0.01054 -0.02700 0.00762
+ 43 Mg -0.02467 -0.00417 0.01362
+ 44 Mg -0.00000 0.00000 -0.00000
+ 45 Mg 0.01362 -0.00944 -0.00597
+ 46 Mg 0.00936 0.01332 -0.00672
+ 47 O -0.01831 0.00516 -0.01577
+ 48 O 0.01672 0.01028 -0.01421
+ 49 O 0.01529 0.01231 0.00142
+ 50 O -0.00019 -0.00098 -0.00017
+ 51 O -0.01672 -0.01028 0.01421
+ 52 O -0.00759 -0.01358 0.02016
+ 53 O 0.01831 -0.00516 0.01577
+ 54 O -0.00469 -0.00803 0.01065
+ 55 O -0.02393 0.00825 -0.00276
+ 56 O 0.00019 0.00098 0.00017
+ 57 O 0.01487 0.01858 -0.01570
+ 58 O -0.01529 -0.01231 -0.00142
+ 59 O 0.00384 -0.01521 0.00710
+ 60 O 0.02514 -0.01182 -0.00639
+ 61 O 0.00688 0.00082 0.01272
+ 62 O -0.01021 -0.00077 0.00967
+ 63 O -0.01320 0.00500 -0.00077
+ 64 O 0.00521 -0.00737 0.02300
+ 65 O 0.00904 -0.01482 0.01184
+ 66 O -0.01331 -0.00320 0.00331
+ 67 O 0.01150 -0.01905 0.01500
+ 68 O 0.01600 -0.01701 -0.00027
+ 69 O -0.00782 0.01454 -0.00491
+ 70 O 0.00959 -0.00810 -0.01515
+ 71 O -0.00170 0.01676 0.00204
+ 72 O 0.00391 0.02037 -0.01072
+ 73 O 0.02273 -0.00361 -0.00758
+ 74 O 0.01331 0.00320 -0.00331
+ 75 O -0.00904 0.01482 -0.01184
+ 76 O 0.01320 -0.00500 0.00077
+ 77 O 0.01021 0.00077 -0.00967
+ 78 O -0.00688 -0.00082 -0.01272
+ 79 O -0.00020 0.00092 0.00038
+ 80 O -0.00391 -0.02037 0.01072
+ 81 O 0.00170 -0.01676 -0.00204
+ 82 O 0.00782 -0.01454 0.00491
+ 83 O -0.01600 0.01701 0.00027
+ 84 O -0.01150 0.01905 -0.01500
+ 85 O 0.02393 -0.00825 0.00276
+ 86 O 0.00469 0.00803 -0.01065
+ 87 O -0.02273 0.00361 0.00758
+ 88 O 0.00759 0.01358 -0.02016
+ 89 O -0.02514 0.01182 0.00639
+ 90 O -0.00384 0.01521 -0.00710
+ 91 O 0.00020 -0.00092 -0.00038
+ 92 O -0.01487 -0.01858 0.01570
+ 93 O -0.00521 0.00737 -0.02300
+ 94 O -0.00959 0.00810 0.01515
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 7.779 7.626 0.9% |
+ Symmetrize density: 0.153 0.153 0.0% |
+Forces: 50.107 50.107 5.6% |-|
+Hamiltonian: 13.969 0.029 0.0% |
+ Atomic: 5.552 0.545 0.1% |
+ XC Correction: 5.007 5.007 0.6% |
+ Calculate atomic Hamiltonians: 6.565 6.565 0.7% |
+ Communicate: 0.002 0.002 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.009 0.009 0.0% |
+ XC 3D grid: 1.812 1.812 0.2% |
+LCAO initialization: 20.991 0.052 0.0% |
+ LCAO eigensolver: 2.309 0.001 0.0% |
+ Calculate projections: 0.014 0.014 0.0% |
+ DenseAtomicCorrection: 0.010 0.010 0.0% |
+ Distribute overlap matrix: 0.387 0.387 0.0% |
+ Orbital Layouts: 0.162 0.162 0.0% |
+ Potential matrix: 1.734 1.734 0.2% |
+ LCAO to grid: 17.884 17.884 2.0% ||
+ Set positions (LCAO WFS): 0.746 0.226 0.0% |
+ Basic WFS set positions: 0.007 0.007 0.0% |
+ Basis functions set positions: 0.001 0.001 0.0% |
+ P tci: 0.261 0.261 0.0% |
+ ST tci: 0.104 0.104 0.0% |
+ mktci: 0.148 0.148 0.0% |
+PWDescriptor: 0.407 0.407 0.0% |
+Redistribute: 0.032 0.032 0.0% |
+SCF-cycle: 784.016 0.263 0.0% |
+ Davidson: 549.504 137.867 15.4% |-----|
+ Apply H: 33.134 31.545 3.5% ||
+ HMM T: 1.589 1.589 0.2% |
+ Subspace diag: 76.923 0.048 0.0% |
+ calc_h_matrix: 45.991 12.903 1.4% ||
+ Apply H: 33.088 31.511 3.5% ||
+ HMM T: 1.577 1.577 0.2% |
+ diagonalize: 12.486 12.486 1.4% ||
+ rotate_psi: 18.398 18.398 2.1% ||
+ calc. matrices: 144.198 79.260 8.9% |---|
+ Apply H: 64.938 61.938 6.9% |--|
+ HMM T: 3.000 3.000 0.3% |
+ diagonalize: 116.774 116.774 13.1% |----|
+ rotate_psi: 40.608 40.608 4.5% |-|
+ Density: 87.797 0.003 0.0% |
+ Atomic density matrices: 1.133 1.133 0.1% |
+ Mix: 68.555 68.555 7.7% |--|
+ Multipole moments: 0.041 0.041 0.0% |
+ Pseudo density: 18.066 16.387 1.8% ||
+ Symmetrize density: 1.679 1.679 0.2% |
+ Hamiltonian: 142.064 0.305 0.0% |
+ Atomic: 55.266 6.578 0.7% |
+ XC Correction: 48.687 48.687 5.5% |-|
+ Calculate atomic Hamiltonians: 68.159 68.159 7.6% |--|
+ Communicate: 0.014 0.014 0.0% |
+ Poisson: 0.086 0.086 0.0% |
+ XC 3D grid: 18.234 18.234 2.0% ||
+ Orthonormalize: 4.387 0.007 0.0% |
+ calc_s_matrix: 0.635 0.635 0.1% |
+ inverse-cholesky: 0.171 0.171 0.0% |
+ projections: 2.622 2.622 0.3% |
+ rotate_psi_s: 0.954 0.954 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 15.208 15.208 1.7% ||
+-------------------------------------------------------------------
+Total: 892.510 100.0%
+
+Memory usage: 581.25 MiB
+Date: Mon May 25 16:06:34 2026
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-1/relax.py b/tests/data/gpaw_mgo_test/v_Mg_-1/relax.py
new file mode 100644
index 000000000..b05a45cbe
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_-1/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=400),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=-1,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-1/relax.traj b/tests/data/gpaw_mgo_test/v_Mg_-1/relax.traj
new file mode 100644
index 000000000..d278bb1b8
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_-1/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-1/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/v_Mg_-1/relaxed.gpw.gz
new file mode 100644
index 000000000..f805cc410
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_-1/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-1/structure.cif b/tests/data/gpaw_mgo_test/v_Mg_-1/structure.cif
new file mode 100644
index 000000000..8e3781fe5
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_-1/structure.cif
@@ -0,0 +1,121 @@
+# generated using pymatgen
+data_Mg47O48
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.27315998
+_cell_length_b 10.27315998
+_cell_length_c 10.27315998
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg47O48
+_chemical_formula_sum 'Mg47 O48'
+_cell_volume 885.25120061
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg32 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg33 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg34 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg35 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg36 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg37 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg38 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg39 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg40 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg41 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg42 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg43 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg44 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg45 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg46 1 0.91666667 0.75000000 0.08333333 1.0
+ O O47 1 0.70833333 0.12500000 0.54166667 1.0
+ O O48 1 0.79166667 0.87500000 0.45833333 1.0
+ O O49 1 0.70833333 0.62500000 0.54166667 1.0
+ O O50 1 0.79166667 0.37500000 0.45833333 1.0
+ O O51 1 0.20833333 0.12500000 0.54166667 1.0
+ O O52 1 0.87500000 0.12500000 0.37500000 1.0
+ O O53 1 0.29166667 0.87500000 0.45833333 1.0
+ O O54 1 0.95833333 0.87500000 0.29166667 1.0
+ O O55 1 0.62500000 0.87500000 0.12500000 1.0
+ O O56 1 0.20833333 0.62500000 0.54166667 1.0
+ O O57 1 0.87500000 0.62500000 0.37500000 1.0
+ O O58 1 0.29166667 0.37500000 0.45833333 1.0
+ O O59 1 0.95833333 0.37500000 0.29166667 1.0
+ O O60 1 0.62500000 0.37500000 0.12500000 1.0
+ O O61 1 0.37500000 0.12500000 0.37500000 1.0
+ O O62 1 0.04166667 0.12500000 0.20833333 1.0
+ O O63 1 0.70833333 0.12500000 0.04166667 1.0
+ O O64 1 0.45833333 0.87500000 0.29166667 1.0
+ O O65 1 0.12500000 0.87500000 0.12500000 1.0
+ O O66 1 0.79166667 0.87500000 0.95833333 1.0
+ O O67 1 0.37500000 0.62500000 0.37500000 1.0
+ O O68 1 0.04166667 0.62500000 0.20833333 1.0
+ O O69 1 0.70833333 0.62500000 0.04166667 1.0
+ O O70 1 0.45833333 0.37500000 0.29166667 1.0
+ O O71 1 0.12500000 0.37500000 0.12500000 1.0
+ O O72 1 0.79166667 0.37500000 0.95833333 1.0
+ O O73 1 0.54166667 0.12500000 0.20833333 1.0
+ O O74 1 0.20833333 0.12500000 0.04166667 1.0
+ O O75 1 0.87500000 0.12500000 0.87500000 1.0
+ O O76 1 0.29166667 0.87500000 0.95833333 1.0
+ O O77 1 0.95833333 0.87500000 0.79166667 1.0
+ O O78 1 0.62500000 0.87500000 0.62500000 1.0
+ O O79 1 0.54166667 0.62500000 0.20833333 1.0
+ O O80 1 0.20833333 0.62500000 0.04166667 1.0
+ O O81 1 0.87500000 0.62500000 0.87500000 1.0
+ O O82 1 0.29166667 0.37500000 0.95833333 1.0
+ O O83 1 0.95833333 0.37500000 0.79166667 1.0
+ O O84 1 0.62500000 0.37500000 0.62500000 1.0
+ O O85 1 0.37500000 0.12500000 0.87500000 1.0
+ O O86 1 0.04166667 0.12500000 0.70833333 1.0
+ O O87 1 0.45833333 0.87500000 0.79166667 1.0
+ O O88 1 0.12500000 0.87500000 0.62500000 1.0
+ O O89 1 0.37500000 0.62500000 0.87500000 1.0
+ O O90 1 0.04166667 0.62500000 0.70833333 1.0
+ O O91 1 0.45833333 0.37500000 0.79166667 1.0
+ O O92 1 0.12500000 0.37500000 0.62500000 1.0
+ O O93 1 0.54166667 0.12500000 0.70833333 1.0
+ O O94 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-2/gpaw_output.txt b/tests/data/gpaw_mgo_test/v_Mg_-2/gpaw_output.txt
new file mode 100644
index 000000000..336a2120e
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_-2/gpaw_output.txt
@@ -0,0 +1,7796 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon May 25 16:06:37 2026
+Arch: x86_64
+Pid: 15946
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/v_Mg_-2
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: -2
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 400.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -354094.220222 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 4
+
+ ( 1 0 0) ( 0 0 1) ( 0 0 -1) (-1 0 0)
+ ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
+ ( 0 0 1) ( 1 0 0) (-1 0 0) ( 0 0 -1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 400.000 eV
+ Number of coefficients: 16117 (reduced to 8059)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 48*48*48 grid
+ Fine grid: 96*96*96 grid
+ Total Charge: -2.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 96*96*96 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: -2.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 204.91 MiB
+ Calculator: 51.54 MiB
+ Density: 7.84 MiB
+ Arrays: 3.69 MiB
+ Localized functions: 2.67 MiB
+ Mixer: 1.48 MiB
+ Hamiltonian: 2.81 MiB
+ Arrays: 2.74 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.06 MiB
+ Wavefunctions: 40.89 MiB
+ Arrays psit_nG: 14.15 MiB
+ Eigensolver: 23.31 MiB
+ Projections: 1.08 MiB
+ Projectors: 0.15 MiB
+ PW-descriptor: 2.20 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 95
+Number of atomic orbitals: 568
+Number of bands in calculation: 460
+Number of valence electrons: 760
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 460 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg Mg Mg
+ O O
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.280483 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.136580 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424387 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856097 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712193 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712193 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856097 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424387 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856097 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712193 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136580 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280483 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856097 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992677 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.424387 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856097 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136580 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.568290 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136580 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.000000 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280483 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712193 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.992677 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.424387 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.704870 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.136580 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.568290 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.848773 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.560967 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.704870 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280483 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280483 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424387 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136580 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856097 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.848773 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856097 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848773 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.280483 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712193 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992677 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000000 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.704870 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136580 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.712193 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.856097 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.848773 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.712193 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.856097 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.712193 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856097 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.712193 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.992677 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.568290 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000000 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.280483 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.712193 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.280483 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.424387 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.280483 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.712193 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424387 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.856097 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424387 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.136580 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.856097 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424387 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.856097 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.424387 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712193 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.280483 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000000 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.712193 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.856097 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:07:07 -511.766828 +0.0000
+iter: 2 16:07:14 -502.363668 -0.37 -1.05 -0.0000
+iter: 3 16:07:21 -473.377841 -0.45 -1.10 -0.0000
+iter: 4 16:07:27 -494.523514 -0.04 -1.34 -0.0000
+iter: 5 16:07:35 -471.708163 -1.09 -1.38 -0.0000
+iter: 6 16:07:44 -472.002501 -1.57 -1.99 -0.0000
+iter: 7 16:07:51 -472.015251c -2.27 -2.27 -0.0000
+iter: 8 16:07:57 -471.906731c -2.71 -2.32 -0.0000
+iter: 9 16:08:03 -471.835641c -3.46 -2.78 -0.0000
+iter: 10 16:08:10 -471.835046c -3.08 -2.90 -0.0000
+iter: 11 16:08:16 -471.832242c -4.08 -2.94 -0.0000
+iter: 12 16:08:22 -471.830810c -5.03 -3.39 -0.0000
+iter: 13 16:08:28 -471.830401c -5.64 -3.60 +0.0000
+iter: 14 16:08:34 -471.830329c -6.24 -3.62 +0.0000
+iter: 15 16:08:40 -471.830204c -6.97 -3.73 -0.0000
+iter: 16 16:08:47 -471.829917c -6.26 -3.76 +0.0000
+iter: 17 16:08:53 -471.829926c -7.07 -3.85 +0.0000
+iter: 18 16:08:59 -471.830116c -6.81 -3.87 -0.0000
+iter: 19 16:09:05 -471.830107c -6.92 -4.58c -0.0000
+iter: 20 16:09:11 -471.830107c -8.17c -5.00c -0.0000
+
+Converged after 20 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +259.669899
+Potential: -44.074227
+External: +0.000000
+XC: -680.076177
+Entropy (-ST): -0.000001
+Local: -7.349602
+SIC: +0.000000
+--------------------------
+Free energy: -471.830107
+Extrapolated: -471.830107
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.98638 1.00000 -67.98638 1.00000
+ 1 -67.98503 1.00000 -67.98503 1.00000
+ 2 -67.98450 1.00000 -67.98450 1.00000
+ 3 -67.98323 1.00000 -67.98323 1.00000
+ 4 -67.88623 1.00000 -67.88623 1.00000
+ 5 -67.88456 1.00000 -67.88456 1.00000
+ 6 -67.88454 1.00000 -67.88454 1.00000
+ 7 -67.83884 1.00000 -67.83884 1.00000
+ 8 -67.83880 1.00000 -67.83880 1.00000
+ 9 -67.83735 1.00000 -67.83735 1.00000
+ 10 -67.83728 1.00000 -67.83728 1.00000
+ 11 -67.81674 1.00000 -67.81674 1.00000
+ 12 -67.81672 1.00000 -67.81672 1.00000
+ 13 -67.81653 1.00000 -67.81653 1.00000
+ 14 -67.81653 1.00000 -67.81653 1.00000
+ 15 -67.80486 1.00000 -67.80486 1.00000
+ 16 -67.80480 1.00000 -67.80480 1.00000
+ 17 -67.80422 1.00000 -67.80422 1.00000
+ 18 -67.80419 1.00000 -67.80419 1.00000
+ 19 -67.80327 1.00000 -67.80327 1.00000
+ 20 -67.80325 1.00000 -67.80325 1.00000
+ 21 -67.80254 1.00000 -67.80254 1.00000
+ 22 -67.80251 1.00000 -67.80251 1.00000
+ 23 -67.72468 1.00000 -67.72468 1.00000
+ 24 -67.72460 1.00000 -67.72460 1.00000
+ 25 -67.69164 1.00000 -67.69164 1.00000
+ 26 -67.65007 1.00000 -67.65007 1.00000
+ 27 -67.65004 1.00000 -67.65004 1.00000
+ 28 -67.64163 1.00000 -67.64163 1.00000
+ 29 -67.40483 1.00000 -67.40483 1.00000
+ 30 -67.40479 1.00000 -67.40479 1.00000
+ 31 -67.40478 1.00000 -67.40478 1.00000
+ 32 -67.40476 1.00000 -67.40476 1.00000
+ 33 -67.36703 1.00000 -67.36703 1.00000
+ 34 -67.36703 1.00000 -67.36703 1.00000
+ 35 -66.97034 1.00000 -66.97034 1.00000
+ 36 -66.97033 1.00000 -66.97033 1.00000
+ 37 -66.95840 1.00000 -66.95840 1.00000
+ 38 -66.95832 1.00000 -66.95832 1.00000
+ 39 -66.95699 1.00000 -66.95699 1.00000
+ 40 -66.95698 1.00000 -66.95698 1.00000
+ 41 -66.93031 1.00000 -66.93031 1.00000
+ 42 -66.93021 1.00000 -66.93021 1.00000
+ 43 -66.92595 1.00000 -66.92595 1.00000
+ 44 -66.92574 1.00000 -66.92574 1.00000
+ 45 -66.92454 1.00000 -66.92454 1.00000
+ 46 -66.92432 1.00000 -66.92432 1.00000
+ 47 -34.78691 1.00000 -34.78691 1.00000
+ 48 -34.77758 1.00000 -34.77758 1.00000
+ 49 -34.77008 1.00000 -34.77008 1.00000
+ 50 -34.76728 1.00000 -34.76728 1.00000
+ 51 -34.76716 1.00000 -34.76716 1.00000
+ 52 -34.76287 1.00000 -34.76287 1.00000
+ 53 -34.76149 1.00000 -34.76149 1.00000
+ 54 -34.76105 1.00000 -34.76105 1.00000
+ 55 -34.75853 1.00000 -34.75853 1.00000
+ 56 -34.75731 1.00000 -34.75731 1.00000
+ 57 -34.75117 1.00000 -34.75117 1.00000
+ 58 -34.74368 1.00000 -34.74368 1.00000
+ 59 -34.67649 1.00000 -34.67649 1.00000
+ 60 -34.66860 1.00000 -34.66860 1.00000
+ 61 -34.66737 1.00000 -34.66737 1.00000
+ 62 -34.66580 1.00000 -34.66580 1.00000
+ 63 -34.66331 1.00000 -34.66331 1.00000
+ 64 -34.66306 1.00000 -34.66306 1.00000
+ 65 -34.66290 1.00000 -34.66290 1.00000
+ 66 -34.66044 1.00000 -34.66044 1.00000
+ 67 -34.65708 1.00000 -34.65708 1.00000
+ 68 -34.62798 1.00000 -34.62798 1.00000
+ 69 -34.62339 1.00000 -34.62339 1.00000
+ 70 -34.62218 1.00000 -34.62218 1.00000
+ 71 -34.62206 1.00000 -34.62206 1.00000
+ 72 -34.61883 1.00000 -34.61883 1.00000
+ 73 -34.61781 1.00000 -34.61781 1.00000
+ 74 -34.61389 1.00000 -34.61389 1.00000
+ 75 -34.61109 1.00000 -34.61109 1.00000
+ 76 -34.61049 1.00000 -34.61049 1.00000
+ 77 -34.61038 1.00000 -34.61038 1.00000
+ 78 -34.60958 1.00000 -34.60958 1.00000
+ 79 -34.60827 1.00000 -34.60827 1.00000
+ 80 -34.60312 1.00000 -34.60312 1.00000
+ 81 -34.60293 1.00000 -34.60293 1.00000
+ 82 -34.60135 1.00000 -34.60135 1.00000
+ 83 -34.60130 1.00000 -34.60130 1.00000
+ 84 -34.60111 1.00000 -34.60111 1.00000
+ 85 -34.60052 1.00000 -34.60052 1.00000
+ 86 -34.59675 1.00000 -34.59675 1.00000
+ 87 -34.59553 1.00000 -34.59553 1.00000
+ 88 -34.59316 1.00000 -34.59316 1.00000
+ 89 -34.59294 1.00000 -34.59294 1.00000
+ 90 -34.59233 1.00000 -34.59233 1.00000
+ 91 -34.59218 1.00000 -34.59218 1.00000
+ 92 -34.58810 1.00000 -34.58810 1.00000
+ 93 -34.58801 1.00000 -34.58801 1.00000
+ 94 -34.58681 1.00000 -34.58681 1.00000
+ 95 -34.58608 1.00000 -34.58608 1.00000
+ 96 -34.58133 1.00000 -34.58133 1.00000
+ 97 -34.58083 1.00000 -34.58083 1.00000
+ 98 -34.57865 1.00000 -34.57865 1.00000
+ 99 -34.57857 1.00000 -34.57857 1.00000
+ 100 -34.57744 1.00000 -34.57744 1.00000
+ 101 -34.57739 1.00000 -34.57739 1.00000
+ 102 -34.57695 1.00000 -34.57695 1.00000
+ 103 -34.57663 1.00000 -34.57663 1.00000
+ 104 -34.57628 1.00000 -34.57628 1.00000
+ 105 -34.57626 1.00000 -34.57626 1.00000
+ 106 -34.57392 1.00000 -34.57392 1.00000
+ 107 -34.57377 1.00000 -34.57377 1.00000
+ 108 -34.57353 1.00000 -34.57353 1.00000
+ 109 -34.57225 1.00000 -34.57225 1.00000
+ 110 -34.57073 1.00000 -34.57073 1.00000
+ 111 -34.56995 1.00000 -34.56995 1.00000
+ 112 -34.56209 1.00000 -34.56209 1.00000
+ 113 -34.56202 1.00000 -34.56202 1.00000
+ 114 -34.56008 1.00000 -34.56008 1.00000
+ 115 -34.55968 1.00000 -34.55968 1.00000
+ 116 -34.50467 1.00000 -34.50467 1.00000
+ 117 -34.50430 1.00000 -34.50430 1.00000
+ 118 -34.49942 1.00000 -34.49942 1.00000
+ 119 -34.49935 1.00000 -34.49935 1.00000
+ 120 -34.49475 1.00000 -34.49475 1.00000
+ 121 -34.49413 1.00000 -34.49413 1.00000
+ 122 -34.47117 1.00000 -34.47117 1.00000
+ 123 -34.47088 1.00000 -34.47088 1.00000
+ 124 -34.45735 1.00000 -34.45735 1.00000
+ 125 -34.42983 1.00000 -34.42983 1.00000
+ 126 -34.42950 1.00000 -34.42950 1.00000
+ 127 -34.42916 1.00000 -34.42916 1.00000
+ 128 -34.42558 1.00000 -34.42558 1.00000
+ 129 -34.42080 1.00000 -34.42080 1.00000
+ 130 -34.41863 1.00000 -34.41863 1.00000
+ 131 -34.41654 1.00000 -34.41654 1.00000
+ 132 -34.41623 1.00000 -34.41623 1.00000
+ 133 -34.40821 1.00000 -34.40821 1.00000
+ 134 -34.19567 1.00000 -34.19567 1.00000
+ 135 -34.19561 1.00000 -34.19561 1.00000
+ 136 -34.19554 1.00000 -34.19554 1.00000
+ 137 -34.19550 1.00000 -34.19550 1.00000
+ 138 -34.19517 1.00000 -34.19517 1.00000
+ 139 -34.19498 1.00000 -34.19498 1.00000
+ 140 -34.19473 1.00000 -34.19473 1.00000
+ 141 -34.19462 1.00000 -34.19462 1.00000
+ 142 -34.15812 1.00000 -34.15812 1.00000
+ 143 -34.15785 1.00000 -34.15785 1.00000
+ 144 -34.15782 1.00000 -34.15782 1.00000
+ 145 -34.15641 1.00000 -34.15641 1.00000
+ 146 -34.14919 1.00000 -34.14919 1.00000
+ 147 -34.14916 1.00000 -34.14916 1.00000
+ 148 -34.14886 1.00000 -34.14886 1.00000
+ 149 -34.14876 1.00000 -34.14876 1.00000
+ 150 -34.11128 1.00000 -34.11128 1.00000
+ 151 -34.11118 1.00000 -34.11118 1.00000
+ 152 -33.78076 1.00000 -33.78076 1.00000
+ 153 -33.77756 1.00000 -33.77756 1.00000
+ 154 -33.76244 1.00000 -33.76244 1.00000
+ 155 -33.76093 1.00000 -33.76093 1.00000
+ 156 -33.75835 1.00000 -33.75835 1.00000
+ 157 -33.75616 1.00000 -33.75616 1.00000
+ 158 -33.74414 1.00000 -33.74414 1.00000
+ 159 -33.74085 1.00000 -33.74085 1.00000
+ 160 -33.74049 1.00000 -33.74049 1.00000
+ 161 -33.73673 1.00000 -33.73673 1.00000
+ 162 -33.73379 1.00000 -33.73379 1.00000
+ 163 -33.73091 1.00000 -33.73091 1.00000
+ 164 -33.72681 1.00000 -33.72681 1.00000
+ 165 -33.72616 1.00000 -33.72616 1.00000
+ 166 -33.72598 1.00000 -33.72598 1.00000
+ 167 -33.72587 1.00000 -33.72587 1.00000
+ 168 -33.72312 1.00000 -33.72312 1.00000
+ 169 -33.72051 1.00000 -33.72051 1.00000
+ 170 -33.71869 1.00000 -33.71869 1.00000
+ 171 -33.71167 1.00000 -33.71167 1.00000
+ 172 -33.71077 1.00000 -33.71077 1.00000
+ 173 -33.71029 1.00000 -33.71029 1.00000
+ 174 -33.70782 1.00000 -33.70782 1.00000
+ 175 -33.70629 1.00000 -33.70629 1.00000
+ 176 -33.69940 1.00000 -33.69940 1.00000
+ 177 -33.69842 1.00000 -33.69842 1.00000
+ 178 -33.69666 1.00000 -33.69666 1.00000
+ 179 -33.69404 1.00000 -33.69404 1.00000
+ 180 -33.69291 1.00000 -33.69291 1.00000
+ 181 -33.68655 1.00000 -33.68655 1.00000
+ 182 -33.68500 1.00000 -33.68500 1.00000
+ 183 -33.68033 1.00000 -33.68033 1.00000
+ 184 -33.67794 1.00000 -33.67794 1.00000
+ 185 -33.67496 1.00000 -33.67496 1.00000
+ 186 -33.67230 1.00000 -33.67230 1.00000
+ 187 -33.67175 1.00000 -33.67175 1.00000
+ 188 -12.89419 1.00000 -12.89419 1.00000
+ 189 -12.33113 1.00000 -12.33113 1.00000
+ 190 -12.31604 1.00000 -12.31604 1.00000
+ 191 -12.27682 1.00000 -12.27682 1.00000
+ 192 -12.25000 1.00000 -12.25000 1.00000
+ 193 -12.22218 1.00000 -12.22218 1.00000
+ 194 -12.19196 1.00000 -12.19196 1.00000
+ 195 -12.10865 1.00000 -12.10865 1.00000
+ 196 -12.05967 1.00000 -12.05967 1.00000
+ 197 -12.02202 1.00000 -12.02202 1.00000
+ 198 -11.99742 1.00000 -11.99742 1.00000
+ 199 -11.85193 1.00000 -11.85193 1.00000
+ 200 -11.84116 1.00000 -11.84116 1.00000
+ 201 -11.80694 1.00000 -11.80694 1.00000
+ 202 -11.78619 1.00000 -11.78619 1.00000
+ 203 -11.77686 1.00000 -11.77686 1.00000
+ 204 -11.70985 1.00000 -11.70985 1.00000
+ 205 -11.70929 1.00000 -11.70929 1.00000
+ 206 -11.68652 1.00000 -11.68652 1.00000
+ 207 -11.64515 1.00000 -11.64515 1.00000
+ 208 -11.62787 1.00000 -11.62787 1.00000
+ 209 -11.62691 1.00000 -11.62691 1.00000
+ 210 -11.59329 1.00000 -11.59329 1.00000
+ 211 -11.58719 1.00000 -11.58719 1.00000
+ 212 -11.53976 1.00000 -11.53976 1.00000
+ 213 -11.53954 1.00000 -11.53954 1.00000
+ 214 -11.53556 1.00000 -11.53556 1.00000
+ 215 -11.49353 1.00000 -11.49353 1.00000
+ 216 -11.46861 1.00000 -11.46861 1.00000
+ 217 -11.43402 1.00000 -11.43402 1.00000
+ 218 -11.40991 1.00000 -11.40991 1.00000
+ 219 -11.40027 1.00000 -11.40027 1.00000
+ 220 -11.38449 1.00000 -11.38449 1.00000
+ 221 -11.35159 1.00000 -11.35159 1.00000
+ 222 -11.29489 1.00000 -11.29489 1.00000
+ 223 -11.28314 1.00000 -11.28314 1.00000
+ 224 -11.26001 1.00000 -11.26001 1.00000
+ 225 -11.25858 1.00000 -11.25858 1.00000
+ 226 -11.25412 1.00000 -11.25412 1.00000
+ 227 -11.23210 1.00000 -11.23210 1.00000
+ 228 -11.20494 1.00000 -11.20494 1.00000
+ 229 -11.19396 1.00000 -11.19396 1.00000
+ 230 -9.76013 1.00000 -9.76013 1.00000
+ 231 -9.49540 1.00000 -9.49540 1.00000
+ 232 -9.49126 1.00000 -9.49126 1.00000
+ 233 -9.47789 1.00000 -9.47789 1.00000
+ 234 -9.36326 1.00000 -9.36326 1.00000
+ 235 -9.35490 1.00000 -9.35490 1.00000
+ 236 0.00621 1.00000 0.00621 1.00000
+ 237 0.00845 1.00000 0.00845 1.00000
+ 238 0.02195 1.00000 0.02195 1.00000
+ 239 0.04900 1.00000 0.04900 1.00000
+ 240 0.48104 1.00000 0.48104 1.00000
+ 241 0.48419 1.00000 0.48419 1.00000
+ 242 0.49341 1.00000 0.49341 1.00000
+ 243 0.88980 1.00000 0.88980 1.00000
+ 244 0.89359 1.00000 0.89359 1.00000
+ 245 0.91831 1.00000 0.91831 1.00000
+ 246 0.92541 1.00000 0.92541 1.00000
+ 247 0.92976 1.00000 0.92976 1.00000
+ 248 0.93894 1.00000 0.93894 1.00000
+ 249 0.95931 1.00000 0.95931 1.00000
+ 250 0.96546 1.00000 0.96546 1.00000
+ 251 1.00417 1.00000 1.00417 1.00000
+ 252 1.01879 1.00000 1.01879 1.00000
+ 253 1.07026 1.00000 1.07026 1.00000
+ 254 1.08338 1.00000 1.08338 1.00000
+ 255 1.09089 1.00000 1.09089 1.00000
+ 256 1.14149 1.00000 1.14149 1.00000
+ 257 1.15172 1.00000 1.15172 1.00000
+ 258 1.16482 1.00000 1.16482 1.00000
+ 259 1.19003 1.00000 1.19003 1.00000
+ 260 1.19444 1.00000 1.19444 1.00000
+ 261 1.25172 1.00000 1.25172 1.00000
+ 262 1.28920 1.00000 1.28920 1.00000
+ 263 1.31563 1.00000 1.31563 1.00000
+ 264 1.32334 1.00000 1.32334 1.00000
+ 265 1.36157 1.00000 1.36157 1.00000
+ 266 1.47131 1.00000 1.47131 1.00000
+ 267 1.47778 1.00000 1.47778 1.00000
+ 268 1.55932 1.00000 1.55932 1.00000
+ 269 1.57383 1.00000 1.57383 1.00000
+ 270 1.61171 1.00000 1.61171 1.00000
+ 271 1.63350 1.00000 1.63350 1.00000
+ 272 1.64981 1.00000 1.64981 1.00000
+ 273 1.69036 1.00000 1.69036 1.00000
+ 274 1.83003 1.00000 1.83003 1.00000
+ 275 1.85819 1.00000 1.85819 1.00000
+ 276 1.90227 1.00000 1.90227 1.00000
+ 277 1.90712 1.00000 1.90712 1.00000
+ 278 1.92111 1.00000 1.92111 1.00000
+ 279 1.97151 1.00000 1.97151 1.00000
+ 280 2.07081 1.00000 2.07081 1.00000
+ 281 2.14663 1.00000 2.14663 1.00000
+ 282 2.15964 1.00000 2.15964 1.00000
+ 283 2.18670 1.00000 2.18670 1.00000
+ 284 2.21786 1.00000 2.21786 1.00000
+ 285 2.24716 1.00000 2.24716 1.00000
+ 286 2.25022 1.00000 2.25022 1.00000
+ 287 2.31912 1.00000 2.31912 1.00000
+ 288 2.35269 1.00000 2.35269 1.00000
+ 289 2.40892 1.00000 2.40892 1.00000
+ 290 2.44349 1.00000 2.44349 1.00000
+ 291 2.56746 1.00000 2.56746 1.00000
+ 292 2.56965 1.00000 2.56965 1.00000
+ 293 2.63315 1.00000 2.63315 1.00000
+ 294 2.70178 1.00000 2.70178 1.00000
+ 295 2.79686 1.00000 2.79686 1.00000
+ 296 2.80186 1.00000 2.80186 1.00000
+ 297 2.82857 1.00000 2.82857 1.00000
+ 298 2.84469 1.00000 2.84469 1.00000
+ 299 2.86986 1.00000 2.86986 1.00000
+ 300 2.96631 1.00000 2.96631 1.00000
+ 301 2.99434 1.00000 2.99434 1.00000
+ 302 3.04476 1.00000 3.04476 1.00000
+ 303 3.13922 1.00000 3.13922 1.00000
+ 304 3.15094 1.00000 3.15094 1.00000
+ 305 3.22676 1.00000 3.22676 1.00000
+ 306 3.27725 1.00000 3.27725 1.00000
+ 307 3.27975 1.00000 3.27975 1.00000
+ 308 3.29414 1.00000 3.29414 1.00000
+ 309 3.30100 1.00000 3.30100 1.00000
+ 310 3.35354 1.00000 3.35354 1.00000
+ 311 3.35564 1.00000 3.35564 1.00000
+ 312 3.38937 1.00000 3.38937 1.00000
+ 313 3.40861 1.00000 3.40861 1.00000
+ 314 3.44280 1.00000 3.44280 1.00000
+ 315 3.44895 1.00000 3.44895 1.00000
+ 316 3.45697 1.00000 3.45697 1.00000
+ 317 3.45923 1.00000 3.45923 1.00000
+ 318 3.46685 1.00000 3.46685 1.00000
+ 319 3.49331 1.00000 3.49331 1.00000
+ 320 3.49852 1.00000 3.49852 1.00000
+ 321 3.53259 1.00000 3.53259 1.00000
+ 322 3.55767 1.00000 3.55767 1.00000
+ 323 3.57246 1.00000 3.57246 1.00000
+ 324 3.58640 1.00000 3.58640 1.00000
+ 325 3.60339 1.00000 3.60339 1.00000
+ 326 3.63376 1.00000 3.63376 1.00000
+ 327 3.65638 1.00000 3.65638 1.00000
+ 328 3.67309 1.00000 3.67309 1.00000
+ 329 3.68238 1.00000 3.68238 1.00000
+ 330 3.71516 1.00000 3.71516 1.00000
+ 331 3.73873 1.00000 3.73873 1.00000
+ 332 3.75346 1.00000 3.75346 1.00000
+ 333 3.77350 1.00000 3.77350 1.00000
+ 334 3.77674 1.00000 3.77674 1.00000
+ 335 3.78762 1.00000 3.78762 1.00000
+ 336 3.79045 1.00000 3.79045 1.00000
+ 337 3.82896 1.00000 3.82896 1.00000
+ 338 3.83074 1.00000 3.83074 1.00000
+ 339 3.83316 1.00000 3.83316 1.00000
+ 340 3.88249 1.00000 3.88249 1.00000
+ 341 3.89092 1.00000 3.89092 1.00000
+ 342 3.91998 1.00000 3.91998 1.00000
+ 343 3.92575 1.00000 3.92575 1.00000
+ 344 3.93925 1.00000 3.93925 1.00000
+ 345 3.94481 1.00000 3.94481 1.00000
+ 346 3.94878 1.00000 3.94878 1.00000
+ 347 3.98929 1.00000 3.98929 1.00000
+ 348 4.04076 1.00000 4.04076 1.00000
+ 349 4.05030 1.00000 4.05030 1.00000
+ 350 4.05486 1.00000 4.05486 1.00000
+ 351 4.09188 1.00000 4.09188 1.00000
+ 352 4.11155 1.00000 4.11155 1.00000
+ 353 4.14300 1.00000 4.14300 1.00000
+ 354 4.18315 1.00000 4.18315 1.00000
+ 355 4.20380 1.00000 4.20380 1.00000
+ 356 4.27982 1.00000 4.27982 1.00000
+ 357 4.31608 1.00000 4.31608 1.00000
+ 358 4.37654 1.00000 4.37654 1.00000
+ 359 4.46548 1.00000 4.46548 1.00000
+ 360 4.46774 1.00000 4.46774 1.00000
+ 361 4.53194 1.00000 4.53194 1.00000
+ 362 4.64090 1.00000 4.64090 1.00000
+ 363 4.92255 1.00000 4.92255 1.00000
+ 364 4.97766 1.00000 4.97766 1.00000
+ 365 4.98384 1.00000 4.98384 1.00000
+ 366 4.98524 1.00000 4.98524 1.00000
+ 367 4.98850 1.00000 4.98850 1.00000
+ 368 5.03923 1.00000 5.03923 1.00000
+ 369 5.17355 1.00000 5.17355 1.00000
+ 370 5.18819 1.00000 5.18819 1.00000
+ 371 5.19568 1.00000 5.19568 1.00000
+ 372 5.51817 1.00000 5.51817 1.00000
+ 373 5.53980 1.00000 5.53980 1.00000
+ 374 5.54107 1.00000 5.54107 1.00000
+ 375 6.05278 1.00000 6.05278 1.00000
+ 376 6.05844 1.00000 6.05844 1.00000
+ 377 6.08623 1.00000 6.08623 1.00000
+ 378 6.19045 1.00000 6.19045 1.00000
+ 379 6.19669 1.00000 6.19669 1.00000
+ 380 9.57864 0.00000 9.57864 0.00000
+ 381 11.92145 0.00000 11.92145 0.00000
+ 382 12.00758 0.00000 12.00758 0.00000
+ 383 12.44846 0.00000 12.44846 0.00000
+ 384 12.52490 0.00000 12.52490 0.00000
+ 385 12.58642 0.00000 12.58642 0.00000
+ 386 12.59826 0.00000 12.59826 0.00000
+ 387 12.65590 0.00000 12.65590 0.00000
+ 388 12.68140 0.00000 12.68140 0.00000
+ 389 12.72441 0.00000 12.72441 0.00000
+ 390 12.83438 0.00000 12.83438 0.00000
+ 391 12.91066 0.00000 12.91066 0.00000
+ 392 13.01239 0.00000 13.01239 0.00000
+ 393 13.11069 0.00000 13.11069 0.00000
+ 394 13.23060 0.00000 13.23060 0.00000
+ 395 13.49139 0.00000 13.49139 0.00000
+ 396 13.55433 0.00000 13.55433 0.00000
+ 397 13.87097 0.00000 13.87097 0.00000
+ 398 13.89288 0.00000 13.89288 0.00000
+ 399 13.90923 0.00000 13.90923 0.00000
+ 400 14.06243 0.00000 14.06243 0.00000
+ 401 14.08339 0.00000 14.08339 0.00000
+ 402 14.10316 0.00000 14.10316 0.00000
+ 403 14.30120 0.00000 14.30120 0.00000
+ 404 14.58325 0.00000 14.58325 0.00000
+ 405 14.61620 0.00000 14.61620 0.00000
+ 406 14.61803 0.00000 14.61803 0.00000
+ 407 14.62469 0.00000 14.62469 0.00000
+ 408 14.66829 0.00000 14.66829 0.00000
+ 409 14.67953 0.00000 14.67953 0.00000
+ 410 14.77773 0.00000 14.77773 0.00000
+ 411 14.89749 0.00000 14.89749 0.00000
+ 412 14.90562 0.00000 14.90562 0.00000
+ 413 15.00240 0.00000 15.00240 0.00000
+ 414 15.02971 0.00000 15.02971 0.00000
+ 415 15.14793 0.00000 15.14793 0.00000
+ 416 15.18348 0.00000 15.18348 0.00000
+ 417 15.19560 0.00000 15.19560 0.00000
+ 418 15.20029 0.00000 15.20029 0.00000
+ 419 15.25453 0.00000 15.25453 0.00000
+ 420 15.30244 0.00000 15.30244 0.00000
+ 421 15.31694 0.00000 15.31694 0.00000
+ 422 15.34598 0.00000 15.34598 0.00000
+ 423 15.37969 0.00000 15.37969 0.00000
+ 424 15.47180 0.00000 15.47180 0.00000
+ 425 15.54031 0.00000 15.54031 0.00000
+ 426 15.55721 0.00000 15.55721 0.00000
+ 427 15.62525 0.00000 15.62525 0.00000
+ 428 15.65951 0.00000 15.65951 0.00000
+ 429 15.67014 0.00000 15.67014 0.00000
+ 430 15.83571 0.00000 15.83571 0.00000
+ 431 15.86313 0.00000 15.86313 0.00000
+ 432 15.87310 0.00000 15.87310 0.00000
+ 433 16.00163 0.00000 16.00163 0.00000
+ 434 16.04975 0.00000 16.04975 0.00000
+ 435 16.08420 0.00000 16.08420 0.00000
+ 436 16.23159 0.00000 16.23159 0.00000
+ 437 16.23192 0.00000 16.23192 0.00000
+ 438 16.26249 0.00000 16.26249 0.00000
+ 439 16.27807 0.00000 16.27807 0.00000
+ 440 16.28447 0.00000 16.28447 0.00000
+ 441 16.46714 0.00000 16.46714 0.00000
+ 442 16.47311 0.00000 16.47311 0.00000
+ 443 16.47596 0.00000 16.47596 0.00000
+ 444 16.51823 0.00000 16.51823 0.00000
+ 445 16.55104 0.00000 16.55104 0.00000
+ 446 16.60233 0.00000 16.60233 0.00000
+ 447 16.64220 0.00000 16.64220 0.00000
+ 448 16.66516 0.00000 16.66516 0.00000
+ 449 16.69710 0.00000 16.69710 0.00000
+ 450 16.79210 0.00000 16.79210 0.00000
+ 451 16.80817 0.00000 16.80817 0.00000
+ 452 16.81109 0.00000 16.81109 0.00000
+ 453 16.84392 0.00000 16.84392 0.00000
+ 454 16.94376 0.00000 16.94376 0.00000
+ 455 17.06936 0.00000 17.06936 0.00000
+ 456 17.07513 0.00000 17.07513 0.00000
+ 457 17.09706 0.00000 17.09706 0.00000
+ 458 17.31166 0.00000 17.31166 0.00000
+ 459 17.33157 0.00000 17.33157 0.00000
+
+Fermi level: 7.93848
+
+Gap: 3.382 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.57101 -1.78384 0.43536
+ 1 Mg -1.61413 -0.27284 0.89108
+ 2 Mg -1.09831 1.50167 0.48619
+ 3 Mg -0.14846 -0.02509 0.08196
+ 4 Mg 0.19463 -0.27707 0.00509
+ 5 Mg -0.16281 -0.29933 0.01293
+ 6 Mg 1.61594 -0.26477 0.88776
+ 7 Mg 0.00655 0.00111 -0.00362
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.72546 0.58599 0.17919
+ 10 Mg -0.16801 0.24341 0.16969
+ 11 Mg 0.19387 0.18391 0.11714
+ 12 Mg 0.09931 0.01679 -0.05483
+ 13 Mg -0.00000 0.00000 -0.00000
+ 14 Mg 0.36302 -0.71795 0.43775
+ 15 Mg 0.02062 -0.19878 -0.25653
+ 16 Mg 0.36292 -0.40201 -0.78003
+ 17 Mg -0.00570 -0.53888 1.78299
+ 18 Mg -0.00000 -0.00000 0.00000
+ 19 Mg 0.00570 0.53888 -1.78299
+ 20 Mg 0.55347 1.24708 1.38441
+ 21 Mg 0.17234 0.23140 0.15001
+ 22 Mg 0.02285 0.31383 -0.12515
+ 23 Mg -0.04657 0.14327 0.24987
+ 24 Mg 0.00000 -0.00000 0.00000
+ 25 Mg 0.04657 -0.14327 -0.24987
+ 26 Mg -0.02285 -0.31383 0.12515
+ 27 Mg -0.17234 -0.23140 -0.15001
+ 28 Mg -0.55347 -1.24708 -1.38441
+ 29 Mg -0.00655 -0.00111 0.00362
+ 30 Mg -1.61594 0.26477 -0.88776
+ 31 Mg -0.36292 0.40201 0.78003
+ 32 Mg -0.02062 0.19878 0.25653
+ 33 Mg -0.36302 0.71795 -0.43775
+ 34 Mg -0.09931 -0.01679 0.05483
+ 35 Mg -0.19387 -0.18391 -0.11714
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.16801 -0.24341 -0.16969
+ 38 Mg -0.72546 -0.58599 -0.17919
+ 39 Mg 1.61413 0.27284 -0.89108
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.16281 0.29933 -0.01293
+ 42 Mg -0.19463 0.27707 -0.00509
+ 43 Mg 0.14846 0.02509 -0.08196
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 1.09831 -1.50167 -0.48619
+ 46 Mg 0.57101 1.78384 -0.43536
+ 47 O 0.01177 0.23443 -0.37250
+ 48 O -0.00269 -0.00280 -0.43551
+ 49 O -0.06191 -0.32531 -0.40696
+ 50 O 0.02028 0.08085 -0.01182
+ 51 O 0.00269 0.00280 0.43551
+ 52 O -0.36191 0.06409 0.23112
+ 53 O -0.01177 -0.23443 0.37250
+ 54 O -0.38212 -0.49461 0.52034
+ 55 O -0.35609 -0.18545 0.16525
+ 56 O -0.02028 -0.08085 0.01182
+ 57 O -0.04007 -0.13995 -0.02344
+ 58 O 0.06191 0.32531 0.40696
+ 59 O -0.32887 0.37582 0.23893
+ 60 O -0.03611 0.12707 0.06550
+ 61 O 0.37017 0.12265 0.70809
+ 62 O -0.89249 0.78449 1.85496
+ 63 O -0.74735 0.30369 0.10319
+ 64 O 0.37379 -0.16925 0.15966
+ 65 O 0.88743 -1.67130 1.09578
+ 66 O -1.78339 -1.23680 -0.37773
+ 67 O 0.02233 -0.05916 0.02233
+ 68 O -0.14400 -0.41535 0.20597
+ 69 O -0.26700 -0.47654 0.09003
+ 70 O 0.22356 0.35264 0.31773
+ 71 O 0.02236 0.76492 0.27472
+ 72 O -0.34787 0.33221 0.06557
+ 73 O 0.35858 0.06295 0.23904
+ 74 O 1.78339 1.23680 0.37773
+ 75 O -0.88743 1.67130 -1.09578
+ 76 O 0.74735 -0.30369 -0.10319
+ 77 O 0.89249 -0.78449 -1.85496
+ 78 O -0.37017 -0.12265 -0.70809
+ 79 O 0.04043 -0.07059 -0.02170
+ 80 O 0.34787 -0.33221 -0.06557
+ 81 O -0.02236 -0.76492 -0.27472
+ 82 O 0.26700 0.47654 -0.09003
+ 83 O 0.14400 0.41535 -0.20597
+ 84 O -0.02233 0.05916 -0.02233
+ 85 O 0.35609 0.18545 -0.16525
+ 86 O 0.38212 0.49461 -0.52034
+ 87 O -0.35858 -0.06295 -0.23904
+ 88 O 0.36191 -0.06409 -0.23112
+ 89 O 0.03611 -0.12707 -0.06550
+ 90 O 0.32887 -0.37582 -0.23893
+ 91 O -0.04043 0.07059 0.02170
+ 92 O 0.04007 0.13995 0.02344
+ 93 O -0.37379 0.16925 -0.15966
+ 94 O -0.22356 -0.35264 -0.31773
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.288641 0.119223 7.804289 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.591349 -2.174499 7.101884 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.152270 5.230895 7.805015 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.426508 2.893776 7.090325 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858877 0.140749 7.798142 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.714519 0.574551 6.380423 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.591375 -2.174384 7.101836 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000094 -1.736465 5.671271 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.010364 5.217814 7.800629 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.570690 5.647040 6.382663 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.714963 2.896762 7.090827 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854678 3.328495 5.670540 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.429573 0.568571 6.386492 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856391 1.010107 4.958743 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.707009 1.441324 3.533434 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136498 -1.744179 5.696794 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000082 -0.860542 2.810190 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.576197 5.661379 6.400016 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.002462 6.080989 4.964551 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.567964 6.516287 3.542789 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279818 3.330302 5.674893 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855431 4.194449 2.832092 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992350 1.008464 4.964196 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421925 1.443762 3.542434 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.848190 1.863372 2.106969 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136486 -0.868256 2.835713 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.545205 -0.430338 1.405149 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.131395 6.083426 4.973551 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.567995 6.514643 3.548242 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.005186 6.956180 2.120493 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279065 4.196256 2.836445 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.709424 4.627989 1.416157 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.995077 1.877710 2.124322 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.414023 2.306937 0.706356 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.727929 -0.430223 1.405101 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.138906 6.950200 2.126561 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.565510 7.384002 0.708843 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.850894 4.630974 1.416660 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.576657 2.293855 0.701970 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.713027 7.405528 0.702696 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280651 -0.141358 4.602629 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280445 7.669418 3.892813 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.423502 4.915382 4.602136 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136870 2.605876 3.898866 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856058 -0.144667 4.614172 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.843603 0.290329 3.193421 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856265 7.666109 3.904356 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.843314 8.096512 2.488637 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.275396 8.535049 1.065734 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712483 4.918874 4.608119 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992104 5.352150 3.189784 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000884 2.609369 3.904848 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.700172 3.044211 2.484617 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136064 3.474777 1.064309 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.717481 0.291166 3.200235 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.868847 0.734741 1.798788 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.838097 1.161992 0.355932 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.717533 8.101160 2.483485 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.843419 8.513822 1.079027 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.686716 6.349428 8.147131 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856416 5.353304 3.190438 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.714250 5.782336 1.775231 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.988862 6.215582 0.355744 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571484 3.043879 2.485743 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000319 3.483889 1.067298 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.563321 1.307107 8.153464 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.285606 0.724433 1.775703 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.737670 1.175323 0.359854 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.267806 -0.989072 7.427958 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.413710 6.362758 8.151053 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.293233 6.790010 6.708197 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.706905 7.233585 5.306750 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424964 5.787262 1.771979 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.861066 6.217644 0.353521 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424067 4.040861 7.439687 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564476 1.309169 8.151241 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.138637 1.742415 6.731754 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567971 2.171446 5.316546 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.851010 -1.010298 7.441251 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.418928 -0.571761 6.018347 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.861219 6.800318 6.731281 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.419217 7.234422 5.313564 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711677 4.049974 7.442676 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.275785 4.480540 6.022368 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000578 1.737489 6.735006 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567718 2.172600 5.317200 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.706854 -0.576409 6.023500 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.852903 4.480872 6.021242 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:09:26 -472.951396 -2.26 -0.0000
+iter: 2 16:09:33 -472.944895 -3.30 -2.72 -0.0000
+iter: 3 16:09:39 -472.929799c -2.48 -2.74 +0.0000
+iter: 4 16:09:46 -472.901699c -3.81 -2.94 +0.0000
+iter: 5 16:09:52 -472.900681c -4.83 -3.36 +0.0000
+iter: 6 16:09:58 -472.901557c -4.72 -3.42 +0.0000
+iter: 7 16:10:04 -472.900184c -5.52 -3.46 +0.0000
+iter: 8 16:10:10 -472.899210c -5.21 -3.60 +0.0000
+iter: 9 16:10:16 -472.898896c -5.13 -3.87 +0.0000
+iter: 10 16:10:22 -472.898931c -5.86 -4.24c +0.0000
+iter: 11 16:10:28 -472.898871c -6.10 -4.23c +0.0000
+iter: 12 16:10:35 -472.898871c -6.96 -4.73c +0.0000
+iter: 13 16:10:42 -472.898870c -7.56c -4.76c +0.0000
+
+Converged after 13 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +262.090414
+Potential: -46.504669
+External: +0.000000
+XC: -681.130602
+Entropy (-ST): -0.000000
+Local: -7.354014
+SIC: +0.000000
+--------------------------
+Free energy: -472.898870
+Extrapolated: -472.898870
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.81106 1.00000 -67.81106 1.00000
+ 1 -67.80958 1.00000 -67.80958 1.00000
+ 2 -67.80931 1.00000 -67.80931 1.00000
+ 3 -67.80792 1.00000 -67.80792 1.00000
+ 4 -67.73859 1.00000 -67.73859 1.00000
+ 5 -67.73716 1.00000 -67.73716 1.00000
+ 6 -67.73716 1.00000 -67.73716 1.00000
+ 7 -67.73181 1.00000 -67.73181 1.00000
+ 8 -67.73128 1.00000 -67.73128 1.00000
+ 9 -67.73028 1.00000 -67.73028 1.00000
+ 10 -67.73006 1.00000 -67.73006 1.00000
+ 11 -67.71827 1.00000 -67.71827 1.00000
+ 12 -67.71824 1.00000 -67.71824 1.00000
+ 13 -67.71782 1.00000 -67.71782 1.00000
+ 14 -67.71778 1.00000 -67.71778 1.00000
+ 15 -67.71297 1.00000 -67.71297 1.00000
+ 16 -67.71296 1.00000 -67.71296 1.00000
+ 17 -67.71250 1.00000 -67.71250 1.00000
+ 18 -67.71244 1.00000 -67.71244 1.00000
+ 19 -67.71149 1.00000 -67.71149 1.00000
+ 20 -67.71148 1.00000 -67.71148 1.00000
+ 21 -67.71089 1.00000 -67.71089 1.00000
+ 22 -67.71085 1.00000 -67.71085 1.00000
+ 23 -67.65397 1.00000 -67.65397 1.00000
+ 24 -67.63814 1.00000 -67.63814 1.00000
+ 25 -67.63778 1.00000 -67.63778 1.00000
+ 26 -67.62884 1.00000 -67.62884 1.00000
+ 27 -67.62861 1.00000 -67.62861 1.00000
+ 28 -67.62494 1.00000 -67.62494 1.00000
+ 29 -67.37471 1.00000 -67.37471 1.00000
+ 30 -67.37467 1.00000 -67.37467 1.00000
+ 31 -67.37466 1.00000 -67.37466 1.00000
+ 32 -67.37464 1.00000 -67.37464 1.00000
+ 33 -67.35752 1.00000 -67.35752 1.00000
+ 34 -67.35752 1.00000 -67.35752 1.00000
+ 35 -67.14030 1.00000 -67.14030 1.00000
+ 36 -67.14024 1.00000 -67.14024 1.00000
+ 37 -67.13519 1.00000 -67.13519 1.00000
+ 38 -67.13510 1.00000 -67.13510 1.00000
+ 39 -67.13381 1.00000 -67.13381 1.00000
+ 40 -67.13372 1.00000 -67.13372 1.00000
+ 41 -67.12133 1.00000 -67.12133 1.00000
+ 42 -67.12098 1.00000 -67.12098 1.00000
+ 43 -67.11951 1.00000 -67.11951 1.00000
+ 44 -67.11886 1.00000 -67.11886 1.00000
+ 45 -67.11796 1.00000 -67.11796 1.00000
+ 46 -67.11752 1.00000 -67.11752 1.00000
+ 47 -34.61312 1.00000 -34.61312 1.00000
+ 48 -34.60440 1.00000 -34.60440 1.00000
+ 49 -34.59727 1.00000 -34.59727 1.00000
+ 50 -34.59367 1.00000 -34.59367 1.00000
+ 51 -34.59348 1.00000 -34.59348 1.00000
+ 52 -34.59104 1.00000 -34.59104 1.00000
+ 53 -34.58761 1.00000 -34.58761 1.00000
+ 54 -34.58729 1.00000 -34.58729 1.00000
+ 55 -34.58610 1.00000 -34.58610 1.00000
+ 56 -34.58482 1.00000 -34.58482 1.00000
+ 57 -34.57774 1.00000 -34.57774 1.00000
+ 58 -34.56895 1.00000 -34.56895 1.00000
+ 59 -34.54019 1.00000 -34.54019 1.00000
+ 60 -34.53383 1.00000 -34.53383 1.00000
+ 61 -34.52826 1.00000 -34.52826 1.00000
+ 62 -34.52504 1.00000 -34.52504 1.00000
+ 63 -34.52431 1.00000 -34.52431 1.00000
+ 64 -34.52379 1.00000 -34.52379 1.00000
+ 65 -34.52341 1.00000 -34.52341 1.00000
+ 66 -34.52054 1.00000 -34.52054 1.00000
+ 67 -34.51967 1.00000 -34.51967 1.00000
+ 68 -34.51813 1.00000 -34.51813 1.00000
+ 69 -34.51802 1.00000 -34.51802 1.00000
+ 70 -34.51578 1.00000 -34.51578 1.00000
+ 71 -34.51496 1.00000 -34.51496 1.00000
+ 72 -34.51446 1.00000 -34.51446 1.00000
+ 73 -34.51379 1.00000 -34.51379 1.00000
+ 74 -34.51012 1.00000 -34.51012 1.00000
+ 75 -34.50572 1.00000 -34.50572 1.00000
+ 76 -34.50495 1.00000 -34.50495 1.00000
+ 77 -34.50368 1.00000 -34.50368 1.00000
+ 78 -34.50337 1.00000 -34.50337 1.00000
+ 79 -34.50325 1.00000 -34.50325 1.00000
+ 80 -34.50216 1.00000 -34.50216 1.00000
+ 81 -34.50169 1.00000 -34.50169 1.00000
+ 82 -34.49970 1.00000 -34.49970 1.00000
+ 83 -34.49793 1.00000 -34.49793 1.00000
+ 84 -34.49783 1.00000 -34.49783 1.00000
+ 85 -34.49464 1.00000 -34.49464 1.00000
+ 86 -34.49439 1.00000 -34.49439 1.00000
+ 87 -34.49436 1.00000 -34.49436 1.00000
+ 88 -34.49373 1.00000 -34.49373 1.00000
+ 89 -34.49253 1.00000 -34.49253 1.00000
+ 90 -34.49248 1.00000 -34.49248 1.00000
+ 91 -34.49117 1.00000 -34.49117 1.00000
+ 92 -34.49084 1.00000 -34.49084 1.00000
+ 93 -34.49039 1.00000 -34.49039 1.00000
+ 94 -34.48909 1.00000 -34.48909 1.00000
+ 95 -34.48841 1.00000 -34.48841 1.00000
+ 96 -34.48820 1.00000 -34.48820 1.00000
+ 97 -34.48628 1.00000 -34.48628 1.00000
+ 98 -34.48572 1.00000 -34.48572 1.00000
+ 99 -34.48468 1.00000 -34.48468 1.00000
+ 100 -34.48421 1.00000 -34.48421 1.00000
+ 101 -34.48394 1.00000 -34.48394 1.00000
+ 102 -34.48368 1.00000 -34.48368 1.00000
+ 103 -34.48330 1.00000 -34.48330 1.00000
+ 104 -34.48323 1.00000 -34.48323 1.00000
+ 105 -34.48275 1.00000 -34.48275 1.00000
+ 106 -34.48137 1.00000 -34.48137 1.00000
+ 107 -34.48069 1.00000 -34.48069 1.00000
+ 108 -34.47763 1.00000 -34.47763 1.00000
+ 109 -34.47757 1.00000 -34.47757 1.00000
+ 110 -34.47695 1.00000 -34.47695 1.00000
+ 111 -34.47649 1.00000 -34.47649 1.00000
+ 112 -34.46858 1.00000 -34.46858 1.00000
+ 113 -34.46833 1.00000 -34.46833 1.00000
+ 114 -34.46751 1.00000 -34.46751 1.00000
+ 115 -34.46722 1.00000 -34.46722 1.00000
+ 116 -34.43288 1.00000 -34.43288 1.00000
+ 117 -34.42826 1.00000 -34.42826 1.00000
+ 118 -34.42803 1.00000 -34.42803 1.00000
+ 119 -34.42707 1.00000 -34.42707 1.00000
+ 120 -34.42053 1.00000 -34.42053 1.00000
+ 121 -34.41237 1.00000 -34.41237 1.00000
+ 122 -34.41225 1.00000 -34.41225 1.00000
+ 123 -34.40956 1.00000 -34.40956 1.00000
+ 124 -34.40757 1.00000 -34.40757 1.00000
+ 125 -34.40713 1.00000 -34.40713 1.00000
+ 126 -34.40612 1.00000 -34.40612 1.00000
+ 127 -34.40484 1.00000 -34.40484 1.00000
+ 128 -34.40328 1.00000 -34.40328 1.00000
+ 129 -34.39657 1.00000 -34.39657 1.00000
+ 130 -34.39637 1.00000 -34.39637 1.00000
+ 131 -34.39281 1.00000 -34.39281 1.00000
+ 132 -34.38979 1.00000 -34.38979 1.00000
+ 133 -34.38826 1.00000 -34.38826 1.00000
+ 134 -34.16438 1.00000 -34.16438 1.00000
+ 135 -34.16418 1.00000 -34.16418 1.00000
+ 136 -34.16416 1.00000 -34.16416 1.00000
+ 137 -34.16413 1.00000 -34.16413 1.00000
+ 138 -34.16354 1.00000 -34.16354 1.00000
+ 139 -34.16347 1.00000 -34.16347 1.00000
+ 140 -34.16326 1.00000 -34.16326 1.00000
+ 141 -34.16319 1.00000 -34.16319 1.00000
+ 142 -34.14759 1.00000 -34.14759 1.00000
+ 143 -34.14664 1.00000 -34.14664 1.00000
+ 144 -34.14663 1.00000 -34.14663 1.00000
+ 145 -34.14578 1.00000 -34.14578 1.00000
+ 146 -34.12384 1.00000 -34.12384 1.00000
+ 147 -34.12344 1.00000 -34.12344 1.00000
+ 148 -34.12304 1.00000 -34.12304 1.00000
+ 149 -34.12277 1.00000 -34.12277 1.00000
+ 150 -34.10612 1.00000 -34.10612 1.00000
+ 151 -34.10604 1.00000 -34.10604 1.00000
+ 152 -33.95674 1.00000 -33.95674 1.00000
+ 153 -33.95028 1.00000 -33.95028 1.00000
+ 154 -33.94074 1.00000 -33.94074 1.00000
+ 155 -33.93961 1.00000 -33.93961 1.00000
+ 156 -33.93544 1.00000 -33.93544 1.00000
+ 157 -33.93328 1.00000 -33.93328 1.00000
+ 158 -33.92834 1.00000 -33.92834 1.00000
+ 159 -33.91947 1.00000 -33.91947 1.00000
+ 160 -33.91885 1.00000 -33.91885 1.00000
+ 161 -33.91262 1.00000 -33.91262 1.00000
+ 162 -33.91179 1.00000 -33.91179 1.00000
+ 163 -33.91153 1.00000 -33.91153 1.00000
+ 164 -33.90963 1.00000 -33.90963 1.00000
+ 165 -33.90869 1.00000 -33.90869 1.00000
+ 166 -33.90775 1.00000 -33.90775 1.00000
+ 167 -33.90723 1.00000 -33.90723 1.00000
+ 168 -33.90407 1.00000 -33.90407 1.00000
+ 169 -33.90339 1.00000 -33.90339 1.00000
+ 170 -33.89751 1.00000 -33.89751 1.00000
+ 171 -33.89237 1.00000 -33.89237 1.00000
+ 172 -33.88980 1.00000 -33.88980 1.00000
+ 173 -33.88976 1.00000 -33.88976 1.00000
+ 174 -33.88936 1.00000 -33.88936 1.00000
+ 175 -33.88634 1.00000 -33.88634 1.00000
+ 176 -33.88548 1.00000 -33.88548 1.00000
+ 177 -33.88542 1.00000 -33.88542 1.00000
+ 178 -33.88432 1.00000 -33.88432 1.00000
+ 179 -33.88415 1.00000 -33.88415 1.00000
+ 180 -33.88315 1.00000 -33.88315 1.00000
+ 181 -33.87782 1.00000 -33.87782 1.00000
+ 182 -33.87640 1.00000 -33.87640 1.00000
+ 183 -33.87125 1.00000 -33.87125 1.00000
+ 184 -33.87109 1.00000 -33.87109 1.00000
+ 185 -33.86774 1.00000 -33.86774 1.00000
+ 186 -33.86651 1.00000 -33.86651 1.00000
+ 187 -33.86588 1.00000 -33.86588 1.00000
+ 188 -12.79701 1.00000 -12.79701 1.00000
+ 189 -12.21995 1.00000 -12.21995 1.00000
+ 190 -12.18291 1.00000 -12.18291 1.00000
+ 191 -12.17709 1.00000 -12.17709 1.00000
+ 192 -12.14679 1.00000 -12.14679 1.00000
+ 193 -12.14139 1.00000 -12.14139 1.00000
+ 194 -12.08571 1.00000 -12.08571 1.00000
+ 195 -12.01521 1.00000 -12.01521 1.00000
+ 196 -11.98902 1.00000 -11.98902 1.00000
+ 197 -11.94300 1.00000 -11.94300 1.00000
+ 198 -11.91857 1.00000 -11.91857 1.00000
+ 199 -11.79479 1.00000 -11.79479 1.00000
+ 200 -11.78005 1.00000 -11.78005 1.00000
+ 201 -11.70696 1.00000 -11.70696 1.00000
+ 202 -11.70685 1.00000 -11.70685 1.00000
+ 203 -11.68447 1.00000 -11.68447 1.00000
+ 204 -11.59631 1.00000 -11.59631 1.00000
+ 205 -11.58220 1.00000 -11.58220 1.00000
+ 206 -11.56803 1.00000 -11.56803 1.00000
+ 207 -11.54547 1.00000 -11.54547 1.00000
+ 208 -11.53063 1.00000 -11.53063 1.00000
+ 209 -11.52235 1.00000 -11.52235 1.00000
+ 210 -11.51618 1.00000 -11.51618 1.00000
+ 211 -11.49486 1.00000 -11.49486 1.00000
+ 212 -11.45616 1.00000 -11.45616 1.00000
+ 213 -11.44245 1.00000 -11.44245 1.00000
+ 214 -11.43335 1.00000 -11.43335 1.00000
+ 215 -11.39958 1.00000 -11.39958 1.00000
+ 216 -11.38288 1.00000 -11.38288 1.00000
+ 217 -11.35091 1.00000 -11.35091 1.00000
+ 218 -11.34964 1.00000 -11.34964 1.00000
+ 219 -11.34150 1.00000 -11.34150 1.00000
+ 220 -11.33026 1.00000 -11.33026 1.00000
+ 221 -11.31815 1.00000 -11.31815 1.00000
+ 222 -11.30992 1.00000 -11.30992 1.00000
+ 223 -11.30920 1.00000 -11.30920 1.00000
+ 224 -11.29448 1.00000 -11.29448 1.00000
+ 225 -11.29357 1.00000 -11.29357 1.00000
+ 226 -11.29107 1.00000 -11.29107 1.00000
+ 227 -11.27357 1.00000 -11.27357 1.00000
+ 228 -11.24123 1.00000 -11.24123 1.00000
+ 229 -11.22906 1.00000 -11.22906 1.00000
+ 230 -10.19004 1.00000 -10.19004 1.00000
+ 231 -9.95392 1.00000 -9.95392 1.00000
+ 232 -9.94787 1.00000 -9.94787 1.00000
+ 233 -9.94044 1.00000 -9.94044 1.00000
+ 234 -9.83699 1.00000 -9.83699 1.00000
+ 235 -9.83321 1.00000 -9.83321 1.00000
+ 236 0.08707 1.00000 0.08707 1.00000
+ 237 0.08767 1.00000 0.08767 1.00000
+ 238 0.09326 1.00000 0.09326 1.00000
+ 239 0.14119 1.00000 0.14119 1.00000
+ 240 0.59239 1.00000 0.59239 1.00000
+ 241 0.59311 1.00000 0.59311 1.00000
+ 242 0.59662 1.00000 0.59662 1.00000
+ 243 0.95207 1.00000 0.95207 1.00000
+ 244 0.95332 1.00000 0.95332 1.00000
+ 245 0.95997 1.00000 0.95997 1.00000
+ 246 0.96112 1.00000 0.96112 1.00000
+ 247 0.96440 1.00000 0.96440 1.00000
+ 248 1.01592 1.00000 1.01592 1.00000
+ 249 1.03163 1.00000 1.03163 1.00000
+ 250 1.06455 1.00000 1.06455 1.00000
+ 251 1.09387 1.00000 1.09387 1.00000
+ 252 1.11718 1.00000 1.11718 1.00000
+ 253 1.15157 1.00000 1.15157 1.00000
+ 254 1.15865 1.00000 1.15865 1.00000
+ 255 1.16064 1.00000 1.16064 1.00000
+ 256 1.22824 1.00000 1.22824 1.00000
+ 257 1.24137 1.00000 1.24137 1.00000
+ 258 1.24725 1.00000 1.24725 1.00000
+ 259 1.26831 1.00000 1.26831 1.00000
+ 260 1.27668 1.00000 1.27668 1.00000
+ 261 1.31720 1.00000 1.31720 1.00000
+ 262 1.33226 1.00000 1.33226 1.00000
+ 263 1.34175 1.00000 1.34175 1.00000
+ 264 1.36799 1.00000 1.36799 1.00000
+ 265 1.43639 1.00000 1.43639 1.00000
+ 266 1.50982 1.00000 1.50982 1.00000
+ 267 1.52983 1.00000 1.52983 1.00000
+ 268 1.57844 1.00000 1.57844 1.00000
+ 269 1.63537 1.00000 1.63537 1.00000
+ 270 1.63708 1.00000 1.63708 1.00000
+ 271 1.65111 1.00000 1.65111 1.00000
+ 272 1.70699 1.00000 1.70699 1.00000
+ 273 1.72734 1.00000 1.72734 1.00000
+ 274 1.86799 1.00000 1.86799 1.00000
+ 275 1.89350 1.00000 1.89350 1.00000
+ 276 1.94516 1.00000 1.94516 1.00000
+ 277 1.95339 1.00000 1.95339 1.00000
+ 278 1.96680 1.00000 1.96680 1.00000
+ 279 2.01743 1.00000 2.01743 1.00000
+ 280 2.11516 1.00000 2.11516 1.00000
+ 281 2.17116 1.00000 2.17116 1.00000
+ 282 2.17557 1.00000 2.17557 1.00000
+ 283 2.21331 1.00000 2.21331 1.00000
+ 284 2.23597 1.00000 2.23597 1.00000
+ 285 2.26156 1.00000 2.26156 1.00000
+ 286 2.28408 1.00000 2.28408 1.00000
+ 287 2.30578 1.00000 2.30578 1.00000
+ 288 2.34395 1.00000 2.34395 1.00000
+ 289 2.36841 1.00000 2.36841 1.00000
+ 290 2.46000 1.00000 2.46000 1.00000
+ 291 2.55098 1.00000 2.55098 1.00000
+ 292 2.60953 1.00000 2.60953 1.00000
+ 293 2.65503 1.00000 2.65503 1.00000
+ 294 2.68541 1.00000 2.68541 1.00000
+ 295 2.84375 1.00000 2.84375 1.00000
+ 296 2.86194 1.00000 2.86194 1.00000
+ 297 2.86962 1.00000 2.86962 1.00000
+ 298 2.88677 1.00000 2.88677 1.00000
+ 299 2.89631 1.00000 2.89631 1.00000
+ 300 2.98490 1.00000 2.98490 1.00000
+ 301 2.98520 1.00000 2.98520 1.00000
+ 302 3.03709 1.00000 3.03709 1.00000
+ 303 3.08018 1.00000 3.08018 1.00000
+ 304 3.17569 1.00000 3.17569 1.00000
+ 305 3.23576 1.00000 3.23576 1.00000
+ 306 3.25493 1.00000 3.25493 1.00000
+ 307 3.38117 1.00000 3.38117 1.00000
+ 308 3.38502 1.00000 3.38502 1.00000
+ 309 3.40719 1.00000 3.40719 1.00000
+ 310 3.43852 1.00000 3.43852 1.00000
+ 311 3.46817 1.00000 3.46817 1.00000
+ 312 3.46886 1.00000 3.46886 1.00000
+ 313 3.47038 1.00000 3.47038 1.00000
+ 314 3.49558 1.00000 3.49558 1.00000
+ 315 3.51759 1.00000 3.51759 1.00000
+ 316 3.54193 1.00000 3.54193 1.00000
+ 317 3.54941 1.00000 3.54941 1.00000
+ 318 3.56146 1.00000 3.56146 1.00000
+ 319 3.56291 1.00000 3.56291 1.00000
+ 320 3.58936 1.00000 3.58936 1.00000
+ 321 3.59723 1.00000 3.59723 1.00000
+ 322 3.62703 1.00000 3.62703 1.00000
+ 323 3.63125 1.00000 3.63125 1.00000
+ 324 3.66289 1.00000 3.66289 1.00000
+ 325 3.70347 1.00000 3.70347 1.00000
+ 326 3.71889 1.00000 3.71889 1.00000
+ 327 3.71956 1.00000 3.71956 1.00000
+ 328 3.73845 1.00000 3.73845 1.00000
+ 329 3.75575 1.00000 3.75575 1.00000
+ 330 3.76360 1.00000 3.76360 1.00000
+ 331 3.80512 1.00000 3.80512 1.00000
+ 332 3.81535 1.00000 3.81535 1.00000
+ 333 3.81952 1.00000 3.81952 1.00000
+ 334 3.84555 1.00000 3.84555 1.00000
+ 335 3.84631 1.00000 3.84631 1.00000
+ 336 3.86237 1.00000 3.86237 1.00000
+ 337 3.88125 1.00000 3.88125 1.00000
+ 338 3.88256 1.00000 3.88256 1.00000
+ 339 3.88771 1.00000 3.88771 1.00000
+ 340 3.90137 1.00000 3.90137 1.00000
+ 341 3.96438 1.00000 3.96438 1.00000
+ 342 3.97161 1.00000 3.97161 1.00000
+ 343 3.98494 1.00000 3.98494 1.00000
+ 344 3.99024 1.00000 3.99024 1.00000
+ 345 3.99342 1.00000 3.99342 1.00000
+ 346 4.01146 1.00000 4.01146 1.00000
+ 347 4.03349 1.00000 4.03349 1.00000
+ 348 4.06779 1.00000 4.06779 1.00000
+ 349 4.07494 1.00000 4.07494 1.00000
+ 350 4.07934 1.00000 4.07934 1.00000
+ 351 4.09619 1.00000 4.09619 1.00000
+ 352 4.15618 1.00000 4.15618 1.00000
+ 353 4.19293 1.00000 4.19293 1.00000
+ 354 4.21556 1.00000 4.21556 1.00000
+ 355 4.26295 1.00000 4.26295 1.00000
+ 356 4.30964 1.00000 4.30964 1.00000
+ 357 4.33558 1.00000 4.33558 1.00000
+ 358 4.35412 1.00000 4.35412 1.00000
+ 359 4.41636 1.00000 4.41636 1.00000
+ 360 4.49645 1.00000 4.49645 1.00000
+ 361 4.50979 1.00000 4.50979 1.00000
+ 362 4.58939 1.00000 4.58939 1.00000
+ 363 4.65315 1.00000 4.65315 1.00000
+ 364 4.71486 1.00000 4.71486 1.00000
+ 365 4.72393 1.00000 4.72393 1.00000
+ 366 4.73298 1.00000 4.73298 1.00000
+ 367 4.74011 1.00000 4.74011 1.00000
+ 368 4.77318 1.00000 4.77318 1.00000
+ 369 4.78481 1.00000 4.78481 1.00000
+ 370 4.80537 1.00000 4.80537 1.00000
+ 371 4.84056 1.00000 4.84056 1.00000
+ 372 5.07777 1.00000 5.07777 1.00000
+ 373 5.12100 1.00000 5.12100 1.00000
+ 374 5.12903 1.00000 5.12903 1.00000
+ 375 5.63707 1.00000 5.63707 1.00000
+ 376 5.64617 1.00000 5.64617 1.00000
+ 377 5.66900 1.00000 5.66900 1.00000
+ 378 5.75168 1.00000 5.75168 1.00000
+ 379 5.76768 1.00000 5.76768 1.00000
+ 380 9.62742 0.00000 9.62742 0.00000
+ 381 12.00352 0.00000 12.00352 0.00000
+ 382 12.05486 0.00000 12.05486 0.00000
+ 383 12.56305 0.00000 12.56305 0.00000
+ 384 12.60694 0.00000 12.60694 0.00000
+ 385 12.67447 0.00000 12.67447 0.00000
+ 386 12.70662 0.00000 12.70662 0.00000
+ 387 12.72092 0.00000 12.72092 0.00000
+ 388 12.74899 0.00000 12.74899 0.00000
+ 389 12.82745 0.00000 12.82745 0.00000
+ 390 12.86681 0.00000 12.86681 0.00000
+ 391 12.95384 0.00000 12.95384 0.00000
+ 392 13.03116 0.00000 13.03116 0.00000
+ 393 13.17724 0.00000 13.17724 0.00000
+ 394 13.28273 0.00000 13.28273 0.00000
+ 395 13.45253 0.00000 13.45253 0.00000
+ 396 13.55472 0.00000 13.55472 0.00000
+ 397 13.96977 0.00000 13.96977 0.00000
+ 398 13.99255 0.00000 13.99255 0.00000
+ 399 14.00952 0.00000 14.00952 0.00000
+ 400 14.11113 0.00000 14.11113 0.00000
+ 401 14.11219 0.00000 14.11219 0.00000
+ 402 14.12118 0.00000 14.12118 0.00000
+ 403 14.26241 0.00000 14.26241 0.00000
+ 404 14.64786 0.00000 14.64786 0.00000
+ 405 14.65883 0.00000 14.65883 0.00000
+ 406 14.66319 0.00000 14.66319 0.00000
+ 407 14.66812 0.00000 14.66812 0.00000
+ 408 14.70248 0.00000 14.70248 0.00000
+ 409 14.73175 0.00000 14.73175 0.00000
+ 410 14.88929 0.00000 14.88929 0.00000
+ 411 14.93529 0.00000 14.93529 0.00000
+ 412 14.97143 0.00000 14.97143 0.00000
+ 413 15.02264 0.00000 15.02264 0.00000
+ 414 15.03833 0.00000 15.03833 0.00000
+ 415 15.17252 0.00000 15.17252 0.00000
+ 416 15.24886 0.00000 15.24886 0.00000
+ 417 15.27880 0.00000 15.27880 0.00000
+ 418 15.34399 0.00000 15.34399 0.00000
+ 419 15.34422 0.00000 15.34422 0.00000
+ 420 15.36609 0.00000 15.36609 0.00000
+ 421 15.39940 0.00000 15.39940 0.00000
+ 422 15.41628 0.00000 15.41628 0.00000
+ 423 15.46267 0.00000 15.46267 0.00000
+ 424 15.46450 0.00000 15.46450 0.00000
+ 425 15.55387 0.00000 15.55387 0.00000
+ 426 15.57985 0.00000 15.57985 0.00000
+ 427 15.63206 0.00000 15.63206 0.00000
+ 428 15.63513 0.00000 15.63513 0.00000
+ 429 15.68576 0.00000 15.68576 0.00000
+ 430 15.87200 0.00000 15.87200 0.00000
+ 431 15.94467 0.00000 15.94467 0.00000
+ 432 15.96991 0.00000 15.96991 0.00000
+ 433 16.08094 0.00000 16.08094 0.00000
+ 434 16.11298 0.00000 16.11298 0.00000
+ 435 16.14694 0.00000 16.14694 0.00000
+ 436 16.26247 0.00000 16.26247 0.00000
+ 437 16.27349 0.00000 16.27349 0.00000
+ 438 16.27788 0.00000 16.27788 0.00000
+ 439 16.37892 0.00000 16.37892 0.00000
+ 440 16.39872 0.00000 16.39872 0.00000
+ 441 16.51183 0.00000 16.51183 0.00000
+ 442 16.52565 0.00000 16.52565 0.00000
+ 443 16.53757 0.00000 16.53757 0.00000
+ 444 16.56095 0.00000 16.56095 0.00000
+ 445 16.58808 0.00000 16.58808 0.00000
+ 446 16.64408 0.00000 16.64408 0.00000
+ 447 16.64472 0.00000 16.64472 0.00000
+ 448 16.66764 0.00000 16.66764 0.00000
+ 449 16.67811 0.00000 16.67811 0.00000
+ 450 16.69036 0.00000 16.69036 0.00000
+ 451 16.77649 0.00000 16.77649 0.00000
+ 452 16.81559 0.00000 16.81559 0.00000
+ 453 16.86178 0.00000 16.86178 0.00000
+ 454 16.91442 0.00000 16.91442 0.00000
+ 455 17.04651 0.00000 17.04651 0.00000
+ 456 17.05691 0.00000 17.05691 0.00000
+ 457 17.08231 0.00000 17.08231 0.00000
+ 458 17.23060 0.00000 17.23060 0.00000
+ 459 17.29193 0.00000 17.29193 0.00000
+
+Fermi level: 7.74916
+
+Gap: 3.860 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.37614 -1.18508 0.29737
+ 1 Mg -1.08660 -0.18367 0.59986
+ 2 Mg -0.73479 0.99729 0.31592
+ 3 Mg -0.08177 -0.01382 0.04514
+ 4 Mg 0.09704 -0.11643 -0.00268
+ 5 Mg -0.07428 -0.13228 0.02097
+ 6 Mg 1.08580 -0.18018 0.59729
+ 7 Mg 0.00190 0.00032 -0.00105
+ 8 Mg 0.00000 -0.00000 0.00000
+ 9 Mg 0.35041 0.27454 0.08385
+ 10 Mg -0.08804 0.10484 0.06864
+ 11 Mg 0.07591 0.09526 0.05463
+ 12 Mg 0.04137 0.00699 -0.02284
+ 13 Mg 0.00000 -0.00000 0.00000
+ 14 Mg 0.17489 -0.34245 0.21194
+ 15 Mg -0.00486 -0.08123 -0.11962
+ 16 Mg 0.17538 -0.18567 -0.37411
+ 17 Mg -0.00261 -0.36416 1.19815
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg 0.00261 0.36416 -1.19815
+ 20 Mg 0.36851 0.82205 0.91923
+ 21 Mg 0.07603 0.09326 0.08033
+ 22 Mg 0.02121 0.13642 -0.06260
+ 23 Mg -0.01687 0.07957 0.10585
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.01687 -0.07957 -0.10585
+ 26 Mg -0.02121 -0.13642 0.06260
+ 27 Mg -0.07603 -0.09326 -0.08033
+ 28 Mg -0.36851 -0.82205 -0.91923
+ 29 Mg -0.00190 -0.00032 0.00105
+ 30 Mg -1.08580 0.18018 -0.59729
+ 31 Mg -0.17538 0.18567 0.37411
+ 32 Mg 0.00486 0.08123 0.11962
+ 33 Mg -0.17489 0.34245 -0.21194
+ 34 Mg -0.04137 -0.00699 0.02284
+ 35 Mg -0.07591 -0.09526 -0.05463
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.08804 -0.10484 -0.06864
+ 38 Mg -0.35041 -0.27454 -0.08385
+ 39 Mg 1.08660 0.18367 -0.59986
+ 40 Mg -0.00000 -0.00000 0.00000
+ 41 Mg 0.07428 0.13228 -0.02097
+ 42 Mg -0.09704 0.11643 0.00268
+ 43 Mg 0.08177 0.01382 -0.04514
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.73479 -0.99729 -0.31592
+ 46 Mg 0.37614 1.18508 -0.29737
+ 47 O 0.01251 0.09722 -0.20168
+ 48 O -0.00487 0.02810 -0.21969
+ 49 O -0.05559 -0.16491 -0.19073
+ 50 O 0.00547 0.02601 -0.00359
+ 51 O 0.00487 -0.02810 0.21969
+ 52 O -0.19787 0.00507 0.11288
+ 53 O -0.01251 -0.09722 0.20168
+ 54 O -0.20078 -0.24125 0.27559
+ 55 O -0.19113 -0.07082 0.10186
+ 56 O -0.00547 -0.02601 0.00359
+ 57 O -0.03412 -0.04834 0.00904
+ 58 O 0.05559 0.16491 0.19073
+ 59 O -0.18046 0.19312 0.09822
+ 60 O -0.03681 0.03636 0.03011
+ 61 O 0.18547 0.04776 0.35059
+ 62 O -0.67796 0.55941 1.37211
+ 63 O -0.38976 0.14143 0.05042
+ 64 O 0.19791 -0.06166 0.08551
+ 65 O 0.66261 -1.23379 0.82250
+ 66 O -1.33336 -0.89939 -0.26176
+ 67 O -0.00002 -0.00393 -0.00125
+ 68 O -0.09315 -0.20908 0.09871
+ 69 O -0.12260 -0.24434 0.06909
+ 70 O 0.08833 0.17044 0.17265
+ 71 O 0.00382 0.38432 0.12460
+ 72 O -0.18133 0.16268 0.05282
+ 73 O 0.18661 0.00262 0.11936
+ 74 O 1.33336 0.89939 0.26176
+ 75 O -0.66261 1.23379 -0.82250
+ 76 O 0.38976 -0.14143 -0.05042
+ 77 O 0.67796 -0.55941 -1.37211
+ 78 O -0.18547 -0.04776 -0.35059
+ 79 O 0.01230 -0.02300 -0.00622
+ 80 O 0.18133 -0.16268 -0.05282
+ 81 O -0.00382 -0.38432 -0.12460
+ 82 O 0.12260 0.24434 -0.06909
+ 83 O 0.09315 0.20908 -0.09871
+ 84 O 0.00002 0.00393 0.00125
+ 85 O 0.19113 0.07082 -0.10186
+ 86 O 0.20078 0.24125 -0.27559
+ 87 O -0.18661 -0.00262 -0.11936
+ 88 O 0.19787 -0.00507 -0.11288
+ 89 O 0.03681 -0.03636 -0.03011
+ 90 O 0.18046 -0.19312 -0.09822
+ 91 O -0.01230 0.02300 0.00622
+ 92 O 0.03412 0.04834 -0.00904
+ 93 O -0.19791 0.06166 -0.08551
+ 94 O -0.08833 -0.17044 -0.17265
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ Mg O MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.304830 0.068233 7.817071 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.638080 -2.182398 7.127682 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.183878 5.273806 7.818619 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.430051 2.893177 7.092281 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.863101 0.135637 7.798036 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.717766 0.568759 6.381307 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.638075 -2.182130 7.127524 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000179 -1.736451 5.671224 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.025639 5.229800 7.804290 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.574514 5.651638 6.385683 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718309 2.900902 7.093213 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.852861 3.328802 5.669537 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437198 0.553633 6.395731 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856210 1.006536 4.953519 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.699363 1.433212 3.517119 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136384 -1.759839 5.748326 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000196 -0.844883 2.758659 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.592051 5.696758 6.439568 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.005792 6.085093 4.968036 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.567060 6.522266 3.540064 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279071 3.333749 5.679538 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.854684 4.191002 2.827447 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.991447 1.002485 4.966920 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.418595 1.439658 3.538948 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.832335 1.827993 2.067417 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136401 -0.868271 2.835760 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.498505 -0.422591 1.379461 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.123750 6.091538 4.989866 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568176 6.518215 3.553465 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.012811 6.971118 2.111254 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.277248 4.195949 2.837448 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.706078 4.623849 1.413772 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.998901 1.873113 2.121302 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.398747 2.294950 0.702695 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.774660 -0.422324 1.379303 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.142153 6.955992 2.125678 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.561286 7.389114 0.708949 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.854438 4.631573 1.414704 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.608265 2.250945 0.688366 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.729216 7.456518 0.689913 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281183 -0.137086 4.593882 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280240 7.670581 3.883255 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.421132 4.908209 4.593810 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.137117 2.607037 3.898705 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855853 -0.145830 4.623730 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.835025 0.290604 3.198339 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856796 7.661837 3.913103 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.834595 8.086000 2.500601 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.267104 8.531923 1.070129 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712731 4.917714 4.608280 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.990647 5.350003 3.190136 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003255 2.616542 3.913175 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.692350 3.052605 2.488935 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.134500 3.476414 1.065625 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.725553 0.293272 3.215501 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.897888 0.758753 1.857614 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.821165 1.168169 0.358129 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.726125 8.098430 2.487195 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.815020 8.460923 1.114274 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.629571 6.310848 8.135885 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856437 5.353082 3.190409 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.718262 5.773239 1.779536 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.983504 6.204960 0.358702 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.575375 3.051309 2.493230 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000501 3.500613 1.072746 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.555443 1.314194 8.155722 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.293713 0.724605 1.780899 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.794816 1.213903 0.371100 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.239406 -0.936172 7.392711 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.396778 6.356582 8.148856 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.322275 6.765998 6.649371 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.698833 7.231479 5.291484 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425516 5.786236 1.771699 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.868943 6.210557 0.351262 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.423886 4.024138 7.434238 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.559118 1.319791 8.148282 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.142649 1.751512 6.727449 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567950 2.171669 5.316576 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.842717 -1.007172 7.436856 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.410209 -0.561249 6.006384 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.869327 6.800146 6.726086 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.410639 7.234147 5.308645 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.710113 4.048337 7.441360 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.267963 4.472146 6.018050 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001129 1.738515 6.735286 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.566261 2.174748 5.316848 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.698262 -0.573679 6.019789 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.849011 4.473441 6.013755 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:10:55 -473.963590 -1.69 -0.0000
+iter: 2 16:11:03 -473.934728 -2.77 -2.44 -0.0000
+iter: 3 16:11:09 -473.861566c -1.93 -2.47 +0.0000
+iter: 4 16:11:16 -473.760181c -3.25 -2.70 +0.0000
+iter: 5 16:11:22 -473.756976c -4.28 -3.10 +0.0000
+iter: 6 16:11:28 -473.760043c -4.24 -3.15 +0.0000
+iter: 7 16:11:34 -473.754220c -4.94 -3.19 +0.0000
+iter: 8 16:11:40 -473.750743c -4.74 -3.33 +0.0000
+iter: 9 16:11:46 -473.749054c -4.49 -3.56 +0.0000
+iter: 10 16:11:53 -473.749219c -5.23 -3.98 +0.0000
+iter: 11 16:11:59 -473.749001c -5.61 -3.97 +0.0000
+iter: 12 16:12:05 -473.748997c -6.51 -4.47c +0.0000
+iter: 13 16:12:11 -473.748993c -7.03 -4.53c +0.0000
+iter: 14 16:12:17 -473.748994c -7.65c -4.57c +0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +270.449982
+Potential: -53.540623
+External: +0.000000
+XC: -683.284976
+Entropy (-ST): -0.000000
+Local: -7.373376
+SIC: +0.000000
+--------------------------
+Free energy: -473.748994
+Extrapolated: -473.748994
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.57752 1.00000 -67.57752 1.00000
+ 1 -67.56362 1.00000 -67.56362 1.00000
+ 2 -67.55749 1.00000 -67.55749 1.00000
+ 3 -67.55742 1.00000 -67.55742 1.00000
+ 4 -67.55184 1.00000 -67.55184 1.00000
+ 5 -67.55169 1.00000 -67.55169 1.00000
+ 6 -67.55019 1.00000 -67.55019 1.00000
+ 7 -67.55018 1.00000 -67.55018 1.00000
+ 8 -67.54773 1.00000 -67.54773 1.00000
+ 9 -67.54768 1.00000 -67.54768 1.00000
+ 10 -67.54619 1.00000 -67.54619 1.00000
+ 11 -67.54617 1.00000 -67.54617 1.00000
+ 12 -67.54468 1.00000 -67.54468 1.00000
+ 13 -67.54465 1.00000 -67.54465 1.00000
+ 14 -67.54424 1.00000 -67.54424 1.00000
+ 15 -67.54416 1.00000 -67.54416 1.00000
+ 16 -67.53995 1.00000 -67.53995 1.00000
+ 17 -67.53986 1.00000 -67.53986 1.00000
+ 18 -67.53956 1.00000 -67.53956 1.00000
+ 19 -67.53945 1.00000 -67.53945 1.00000
+ 20 -67.52561 1.00000 -67.52561 1.00000
+ 21 -67.52437 1.00000 -67.52437 1.00000
+ 22 -67.52388 1.00000 -67.52388 1.00000
+ 23 -67.52273 1.00000 -67.52273 1.00000
+ 24 -67.49369 1.00000 -67.49369 1.00000
+ 25 -67.49240 1.00000 -67.49240 1.00000
+ 26 -67.49128 1.00000 -67.49128 1.00000
+ 27 -67.49079 1.00000 -67.49079 1.00000
+ 28 -67.49000 1.00000 -67.49000 1.00000
+ 29 -67.48978 1.00000 -67.48978 1.00000
+ 30 -67.48810 1.00000 -67.48810 1.00000
+ 31 -67.48754 1.00000 -67.48754 1.00000
+ 32 -67.48751 1.00000 -67.48751 1.00000
+ 33 -67.48711 1.00000 -67.48711 1.00000
+ 34 -67.48411 1.00000 -67.48411 1.00000
+ 35 -67.48397 1.00000 -67.48397 1.00000
+ 36 -67.48129 1.00000 -67.48129 1.00000
+ 37 -67.47946 1.00000 -67.47946 1.00000
+ 38 -67.47946 1.00000 -67.47946 1.00000
+ 39 -67.44291 1.00000 -67.44291 1.00000
+ 40 -67.44290 1.00000 -67.44290 1.00000
+ 41 -67.31358 1.00000 -67.31358 1.00000
+ 42 -67.31358 1.00000 -67.31358 1.00000
+ 43 -67.30310 1.00000 -67.30310 1.00000
+ 44 -67.30308 1.00000 -67.30308 1.00000
+ 45 -67.30307 1.00000 -67.30307 1.00000
+ 46 -67.30305 1.00000 -67.30305 1.00000
+ 47 -34.37468 1.00000 -34.37468 1.00000
+ 48 -34.36590 1.00000 -34.36590 1.00000
+ 49 -34.36328 1.00000 -34.36328 1.00000
+ 50 -34.35985 1.00000 -34.35985 1.00000
+ 51 -34.35715 1.00000 -34.35715 1.00000
+ 52 -34.35448 1.00000 -34.35448 1.00000
+ 53 -34.35431 1.00000 -34.35431 1.00000
+ 54 -34.35233 1.00000 -34.35233 1.00000
+ 55 -34.35180 1.00000 -34.35180 1.00000
+ 56 -34.35033 1.00000 -34.35033 1.00000
+ 57 -34.34766 1.00000 -34.34766 1.00000
+ 58 -34.34560 1.00000 -34.34560 1.00000
+ 59 -34.34480 1.00000 -34.34480 1.00000
+ 60 -34.34453 1.00000 -34.34453 1.00000
+ 61 -34.34421 1.00000 -34.34421 1.00000
+ 62 -34.34252 1.00000 -34.34252 1.00000
+ 63 -34.34245 1.00000 -34.34245 1.00000
+ 64 -34.34209 1.00000 -34.34209 1.00000
+ 65 -34.33937 1.00000 -34.33937 1.00000
+ 66 -34.33829 1.00000 -34.33829 1.00000
+ 67 -34.33800 1.00000 -34.33800 1.00000
+ 68 -34.33634 1.00000 -34.33634 1.00000
+ 69 -34.33548 1.00000 -34.33548 1.00000
+ 70 -34.33507 1.00000 -34.33507 1.00000
+ 71 -34.33435 1.00000 -34.33435 1.00000
+ 72 -34.33420 1.00000 -34.33420 1.00000
+ 73 -34.33404 1.00000 -34.33404 1.00000
+ 74 -34.33388 1.00000 -34.33388 1.00000
+ 75 -34.33292 1.00000 -34.33292 1.00000
+ 76 -34.33161 1.00000 -34.33161 1.00000
+ 77 -34.33025 1.00000 -34.33025 1.00000
+ 78 -34.33023 1.00000 -34.33023 1.00000
+ 79 -34.32678 1.00000 -34.32678 1.00000
+ 80 -34.32487 1.00000 -34.32487 1.00000
+ 81 -34.32425 1.00000 -34.32425 1.00000
+ 82 -34.32403 1.00000 -34.32403 1.00000
+ 83 -34.32381 1.00000 -34.32381 1.00000
+ 84 -34.32374 1.00000 -34.32374 1.00000
+ 85 -34.32282 1.00000 -34.32282 1.00000
+ 86 -34.32117 1.00000 -34.32117 1.00000
+ 87 -34.32068 1.00000 -34.32068 1.00000
+ 88 -34.32030 1.00000 -34.32030 1.00000
+ 89 -34.31927 1.00000 -34.31927 1.00000
+ 90 -34.31733 1.00000 -34.31733 1.00000
+ 91 -34.31683 1.00000 -34.31683 1.00000
+ 92 -34.31582 1.00000 -34.31582 1.00000
+ 93 -34.31494 1.00000 -34.31494 1.00000
+ 94 -34.31469 1.00000 -34.31469 1.00000
+ 95 -34.31429 1.00000 -34.31429 1.00000
+ 96 -34.31391 1.00000 -34.31391 1.00000
+ 97 -34.31353 1.00000 -34.31353 1.00000
+ 98 -34.31226 1.00000 -34.31226 1.00000
+ 99 -34.31075 1.00000 -34.31075 1.00000
+ 100 -34.31039 1.00000 -34.31039 1.00000
+ 101 -34.30843 1.00000 -34.30843 1.00000
+ 102 -34.30653 1.00000 -34.30653 1.00000
+ 103 -34.30631 1.00000 -34.30631 1.00000
+ 104 -34.30198 1.00000 -34.30198 1.00000
+ 105 -34.30169 1.00000 -34.30169 1.00000
+ 106 -34.30065 1.00000 -34.30065 1.00000
+ 107 -34.30051 1.00000 -34.30051 1.00000
+ 108 -34.30045 1.00000 -34.30045 1.00000
+ 109 -34.29909 1.00000 -34.29909 1.00000
+ 110 -34.29746 1.00000 -34.29746 1.00000
+ 111 -34.29586 1.00000 -34.29586 1.00000
+ 112 -34.29548 1.00000 -34.29548 1.00000
+ 113 -34.29421 1.00000 -34.29421 1.00000
+ 114 -34.29413 1.00000 -34.29413 1.00000
+ 115 -34.29329 1.00000 -34.29329 1.00000
+ 116 -34.29151 1.00000 -34.29151 1.00000
+ 117 -34.29092 1.00000 -34.29092 1.00000
+ 118 -34.29076 1.00000 -34.29076 1.00000
+ 119 -34.28823 1.00000 -34.28823 1.00000
+ 120 -34.28782 1.00000 -34.28782 1.00000
+ 121 -34.28613 1.00000 -34.28613 1.00000
+ 122 -34.28595 1.00000 -34.28595 1.00000
+ 123 -34.28546 1.00000 -34.28546 1.00000
+ 124 -34.28395 1.00000 -34.28395 1.00000
+ 125 -34.28128 1.00000 -34.28128 1.00000
+ 126 -34.27501 1.00000 -34.27501 1.00000
+ 127 -34.27370 1.00000 -34.27370 1.00000
+ 128 -34.27334 1.00000 -34.27334 1.00000
+ 129 -34.27334 1.00000 -34.27334 1.00000
+ 130 -34.27219 1.00000 -34.27219 1.00000
+ 131 -34.27170 1.00000 -34.27170 1.00000
+ 132 -34.27142 1.00000 -34.27142 1.00000
+ 133 -34.27119 1.00000 -34.27119 1.00000
+ 134 -34.27100 1.00000 -34.27100 1.00000
+ 135 -34.26559 1.00000 -34.26559 1.00000
+ 136 -34.26367 1.00000 -34.26367 1.00000
+ 137 -34.25686 1.00000 -34.25686 1.00000
+ 138 -34.25639 1.00000 -34.25639 1.00000
+ 139 -34.25617 1.00000 -34.25617 1.00000
+ 140 -34.25478 1.00000 -34.25478 1.00000
+ 141 -34.25421 1.00000 -34.25421 1.00000
+ 142 -34.25401 1.00000 -34.25401 1.00000
+ 143 -34.25101 1.00000 -34.25101 1.00000
+ 144 -34.25083 1.00000 -34.25083 1.00000
+ 145 -34.24961 1.00000 -34.24961 1.00000
+ 146 -34.24960 1.00000 -34.24960 1.00000
+ 147 -34.24882 1.00000 -34.24882 1.00000
+ 148 -34.24827 1.00000 -34.24827 1.00000
+ 149 -34.24711 1.00000 -34.24711 1.00000
+ 150 -34.24686 1.00000 -34.24686 1.00000
+ 151 -34.24578 1.00000 -34.24578 1.00000
+ 152 -34.24530 1.00000 -34.24530 1.00000
+ 153 -34.24525 1.00000 -34.24525 1.00000
+ 154 -34.24523 1.00000 -34.24523 1.00000
+ 155 -34.24420 1.00000 -34.24420 1.00000
+ 156 -34.24251 1.00000 -34.24251 1.00000
+ 157 -34.23980 1.00000 -34.23980 1.00000
+ 158 -34.23677 1.00000 -34.23677 1.00000
+ 159 -34.23614 1.00000 -34.23614 1.00000
+ 160 -34.23542 1.00000 -34.23542 1.00000
+ 161 -34.23444 1.00000 -34.23444 1.00000
+ 162 -34.23428 1.00000 -34.23428 1.00000
+ 163 -34.23271 1.00000 -34.23271 1.00000
+ 164 -34.21476 1.00000 -34.21476 1.00000
+ 165 -34.21449 1.00000 -34.21449 1.00000
+ 166 -34.21324 1.00000 -34.21324 1.00000
+ 167 -34.21317 1.00000 -34.21317 1.00000
+ 168 -34.21215 1.00000 -34.21215 1.00000
+ 169 -34.21213 1.00000 -34.21213 1.00000
+ 170 -34.09898 1.00000 -34.09898 1.00000
+ 171 -34.09700 1.00000 -34.09700 1.00000
+ 172 -34.09697 1.00000 -34.09697 1.00000
+ 173 -34.09694 1.00000 -34.09694 1.00000
+ 174 -34.08848 1.00000 -34.08848 1.00000
+ 175 -34.08758 1.00000 -34.08758 1.00000
+ 176 -34.08722 1.00000 -34.08722 1.00000
+ 177 -34.08685 1.00000 -34.08685 1.00000
+ 178 -34.08682 1.00000 -34.08682 1.00000
+ 179 -34.08644 1.00000 -34.08644 1.00000
+ 180 -34.08614 1.00000 -34.08614 1.00000
+ 181 -34.08603 1.00000 -34.08603 1.00000
+ 182 -34.06889 1.00000 -34.06889 1.00000
+ 183 -34.06867 1.00000 -34.06867 1.00000
+ 184 -34.05952 1.00000 -34.05952 1.00000
+ 185 -34.05860 1.00000 -34.05860 1.00000
+ 186 -34.05813 1.00000 -34.05813 1.00000
+ 187 -34.05752 1.00000 -34.05752 1.00000
+ 188 -12.66571 1.00000 -12.66571 1.00000
+ 189 -12.09085 1.00000 -12.09085 1.00000
+ 190 -12.07500 1.00000 -12.07500 1.00000
+ 191 -12.01386 1.00000 -12.01386 1.00000
+ 192 -11.98021 1.00000 -11.98021 1.00000
+ 193 -11.95875 1.00000 -11.95875 1.00000
+ 194 -11.95012 1.00000 -11.95012 1.00000
+ 195 -11.91516 1.00000 -11.91516 1.00000
+ 196 -11.88384 1.00000 -11.88384 1.00000
+ 197 -11.83806 1.00000 -11.83806 1.00000
+ 198 -11.80459 1.00000 -11.80459 1.00000
+ 199 -11.76788 1.00000 -11.76788 1.00000
+ 200 -11.68821 1.00000 -11.68821 1.00000
+ 201 -11.58809 1.00000 -11.58809 1.00000
+ 202 -11.58029 1.00000 -11.58029 1.00000
+ 203 -11.57418 1.00000 -11.57418 1.00000
+ 204 -11.50963 1.00000 -11.50963 1.00000
+ 205 -11.47604 1.00000 -11.47604 1.00000
+ 206 -11.42441 1.00000 -11.42441 1.00000
+ 207 -11.38948 1.00000 -11.38948 1.00000
+ 208 -11.37026 1.00000 -11.37026 1.00000
+ 209 -11.36596 1.00000 -11.36596 1.00000
+ 210 -11.35292 1.00000 -11.35292 1.00000
+ 211 -11.34313 1.00000 -11.34313 1.00000
+ 212 -11.32780 1.00000 -11.32780 1.00000
+ 213 -11.28463 1.00000 -11.28463 1.00000
+ 214 -11.26398 1.00000 -11.26398 1.00000
+ 215 -11.25368 1.00000 -11.25368 1.00000
+ 216 -11.25054 1.00000 -11.25054 1.00000
+ 217 -11.25047 1.00000 -11.25047 1.00000
+ 218 -11.24070 1.00000 -11.24070 1.00000
+ 219 -11.23994 1.00000 -11.23994 1.00000
+ 220 -11.21962 1.00000 -11.21962 1.00000
+ 221 -11.19989 1.00000 -11.19989 1.00000
+ 222 -11.19789 1.00000 -11.19789 1.00000
+ 223 -11.19690 1.00000 -11.19690 1.00000
+ 224 -11.18660 1.00000 -11.18660 1.00000
+ 225 -11.18122 1.00000 -11.18122 1.00000
+ 226 -11.16336 1.00000 -11.16336 1.00000
+ 227 -11.16090 1.00000 -11.16090 1.00000
+ 228 -11.14831 1.00000 -11.14831 1.00000
+ 229 -11.14460 1.00000 -11.14460 1.00000
+ 230 -10.96934 1.00000 -10.96934 1.00000
+ 231 -10.80612 1.00000 -10.80612 1.00000
+ 232 -10.78931 1.00000 -10.78931 1.00000
+ 233 -10.78787 1.00000 -10.78787 1.00000
+ 234 -10.72906 1.00000 -10.72906 1.00000
+ 235 -10.72374 1.00000 -10.72374 1.00000
+ 236 0.18195 1.00000 0.18195 1.00000
+ 237 0.18288 1.00000 0.18288 1.00000
+ 238 0.18313 1.00000 0.18313 1.00000
+ 239 0.30256 1.00000 0.30256 1.00000
+ 240 0.74289 1.00000 0.74289 1.00000
+ 241 0.74601 1.00000 0.74601 1.00000
+ 242 0.74602 1.00000 0.74602 1.00000
+ 243 1.00674 1.00000 1.00674 1.00000
+ 244 1.00732 1.00000 1.00732 1.00000
+ 245 1.01241 1.00000 1.01241 1.00000
+ 246 1.01333 1.00000 1.01333 1.00000
+ 247 1.07579 1.00000 1.07579 1.00000
+ 248 1.11807 1.00000 1.11807 1.00000
+ 249 1.21205 1.00000 1.21205 1.00000
+ 250 1.21842 1.00000 1.21842 1.00000
+ 251 1.22143 1.00000 1.22143 1.00000
+ 252 1.24765 1.00000 1.24765 1.00000
+ 253 1.28104 1.00000 1.28104 1.00000
+ 254 1.28141 1.00000 1.28141 1.00000
+ 255 1.28531 1.00000 1.28531 1.00000
+ 256 1.29899 1.00000 1.29899 1.00000
+ 257 1.30894 1.00000 1.30894 1.00000
+ 258 1.33722 1.00000 1.33722 1.00000
+ 259 1.34644 1.00000 1.34644 1.00000
+ 260 1.38801 1.00000 1.38801 1.00000
+ 261 1.39255 1.00000 1.39255 1.00000
+ 262 1.40790 1.00000 1.40790 1.00000
+ 263 1.43625 1.00000 1.43625 1.00000
+ 264 1.44005 1.00000 1.44005 1.00000
+ 265 1.51418 1.00000 1.51418 1.00000
+ 266 1.53270 1.00000 1.53270 1.00000
+ 267 1.56451 1.00000 1.56451 1.00000
+ 268 1.56843 1.00000 1.56843 1.00000
+ 269 1.62412 1.00000 1.62412 1.00000
+ 270 1.70427 1.00000 1.70427 1.00000
+ 271 1.76134 1.00000 1.76134 1.00000
+ 272 1.79019 1.00000 1.79019 1.00000
+ 273 1.80934 1.00000 1.80934 1.00000
+ 274 1.85260 1.00000 1.85260 1.00000
+ 275 1.92579 1.00000 1.92579 1.00000
+ 276 1.95644 1.00000 1.95644 1.00000
+ 277 2.07083 1.00000 2.07083 1.00000
+ 278 2.08306 1.00000 2.08306 1.00000
+ 279 2.09394 1.00000 2.09394 1.00000
+ 280 2.11062 1.00000 2.11062 1.00000
+ 281 2.18374 1.00000 2.18374 1.00000
+ 282 2.18595 1.00000 2.18595 1.00000
+ 283 2.21662 1.00000 2.21662 1.00000
+ 284 2.23481 1.00000 2.23481 1.00000
+ 285 2.24633 1.00000 2.24633 1.00000
+ 286 2.27175 1.00000 2.27175 1.00000
+ 287 2.31037 1.00000 2.31037 1.00000
+ 288 2.36288 1.00000 2.36288 1.00000
+ 289 2.42999 1.00000 2.42999 1.00000
+ 290 2.45306 1.00000 2.45306 1.00000
+ 291 2.54796 1.00000 2.54796 1.00000
+ 292 2.61369 1.00000 2.61369 1.00000
+ 293 2.64674 1.00000 2.64674 1.00000
+ 294 2.66087 1.00000 2.66087 1.00000
+ 295 2.67382 1.00000 2.67382 1.00000
+ 296 2.81628 1.00000 2.81628 1.00000
+ 297 2.90391 1.00000 2.90391 1.00000
+ 298 2.99641 1.00000 2.99641 1.00000
+ 299 3.02052 1.00000 3.02052 1.00000
+ 300 3.04844 1.00000 3.04844 1.00000
+ 301 3.04869 1.00000 3.04869 1.00000
+ 302 3.05354 1.00000 3.05354 1.00000
+ 303 3.05580 1.00000 3.05580 1.00000
+ 304 3.08437 1.00000 3.08437 1.00000
+ 305 3.19502 1.00000 3.19502 1.00000
+ 306 3.20352 1.00000 3.20352 1.00000
+ 307 3.52277 1.00000 3.52277 1.00000
+ 308 3.53203 1.00000 3.53203 1.00000
+ 309 3.55820 1.00000 3.55820 1.00000
+ 310 3.57278 1.00000 3.57278 1.00000
+ 311 3.58531 1.00000 3.58531 1.00000
+ 312 3.59188 1.00000 3.59188 1.00000
+ 313 3.60055 1.00000 3.60055 1.00000
+ 314 3.60481 1.00000 3.60481 1.00000
+ 315 3.62850 1.00000 3.62850 1.00000
+ 316 3.63464 1.00000 3.63464 1.00000
+ 317 3.65063 1.00000 3.65063 1.00000
+ 318 3.69814 1.00000 3.69814 1.00000
+ 319 3.71414 1.00000 3.71414 1.00000
+ 320 3.71593 1.00000 3.71593 1.00000
+ 321 3.73231 1.00000 3.73231 1.00000
+ 322 3.73372 1.00000 3.73372 1.00000
+ 323 3.75469 1.00000 3.75469 1.00000
+ 324 3.77371 1.00000 3.77371 1.00000
+ 325 3.79063 1.00000 3.79063 1.00000
+ 326 3.82300 1.00000 3.82300 1.00000
+ 327 3.82803 1.00000 3.82803 1.00000
+ 328 3.84211 1.00000 3.84211 1.00000
+ 329 3.86622 1.00000 3.86622 1.00000
+ 330 3.88000 1.00000 3.88000 1.00000
+ 331 3.89078 1.00000 3.89078 1.00000
+ 332 3.89567 1.00000 3.89567 1.00000
+ 333 3.90284 1.00000 3.90284 1.00000
+ 334 3.91913 1.00000 3.91913 1.00000
+ 335 3.92413 1.00000 3.92413 1.00000
+ 336 3.93099 1.00000 3.93099 1.00000
+ 337 3.97395 1.00000 3.97395 1.00000
+ 338 3.98125 1.00000 3.98125 1.00000
+ 339 3.98575 1.00000 3.98575 1.00000
+ 340 4.01498 1.00000 4.01498 1.00000
+ 341 4.02476 1.00000 4.02476 1.00000
+ 342 4.03739 1.00000 4.03739 1.00000
+ 343 4.05298 1.00000 4.05298 1.00000
+ 344 4.06667 1.00000 4.06667 1.00000
+ 345 4.09100 1.00000 4.09100 1.00000
+ 346 4.09920 1.00000 4.09920 1.00000
+ 347 4.10851 1.00000 4.10851 1.00000
+ 348 4.10993 1.00000 4.10993 1.00000
+ 349 4.14387 1.00000 4.14387 1.00000
+ 350 4.15732 1.00000 4.15732 1.00000
+ 351 4.16192 1.00000 4.16192 1.00000
+ 352 4.18541 1.00000 4.18541 1.00000
+ 353 4.21639 1.00000 4.21639 1.00000
+ 354 4.22487 1.00000 4.22487 1.00000
+ 355 4.22987 1.00000 4.22987 1.00000
+ 356 4.23089 1.00000 4.23089 1.00000
+ 357 4.23292 1.00000 4.23292 1.00000
+ 358 4.24598 1.00000 4.24598 1.00000
+ 359 4.28924 1.00000 4.28924 1.00000
+ 360 4.31462 1.00000 4.31462 1.00000
+ 361 4.31897 1.00000 4.31897 1.00000
+ 362 4.32911 1.00000 4.32911 1.00000
+ 363 4.35787 1.00000 4.35787 1.00000
+ 364 4.40073 1.00000 4.40073 1.00000
+ 365 4.41001 1.00000 4.41001 1.00000
+ 366 4.49342 1.00000 4.49342 1.00000
+ 367 4.49438 1.00000 4.49438 1.00000
+ 368 4.51512 1.00000 4.51512 1.00000
+ 369 4.54693 1.00000 4.54693 1.00000
+ 370 4.59852 1.00000 4.59852 1.00000
+ 371 4.64587 1.00000 4.64587 1.00000
+ 372 4.65443 1.00000 4.65443 1.00000
+ 373 4.66104 1.00000 4.66104 1.00000
+ 374 4.69833 1.00000 4.69833 1.00000
+ 375 4.96408 1.00000 4.96408 1.00000
+ 376 5.01585 1.00000 5.01585 1.00000
+ 377 5.02183 1.00000 5.02183 1.00000
+ 378 5.02697 1.00000 5.02697 1.00000
+ 379 5.03344 1.00000 5.03344 1.00000
+ 380 9.68726 0.00000 9.68726 0.00000
+ 381 12.09810 0.00000 12.09810 0.00000
+ 382 12.12394 0.00000 12.12394 0.00000
+ 383 12.71309 0.00000 12.71309 0.00000
+ 384 12.72439 0.00000 12.72439 0.00000
+ 385 12.78780 0.00000 12.78780 0.00000
+ 386 12.81372 0.00000 12.81372 0.00000
+ 387 12.85127 0.00000 12.85127 0.00000
+ 388 12.86285 0.00000 12.86285 0.00000
+ 389 12.93091 0.00000 12.93091 0.00000
+ 390 12.93496 0.00000 12.93496 0.00000
+ 391 12.93919 0.00000 12.93919 0.00000
+ 392 12.98872 0.00000 12.98872 0.00000
+ 393 13.30151 0.00000 13.30151 0.00000
+ 394 13.32873 0.00000 13.32873 0.00000
+ 395 13.36644 0.00000 13.36644 0.00000
+ 396 13.46161 0.00000 13.46161 0.00000
+ 397 14.09012 0.00000 14.09012 0.00000
+ 398 14.12860 0.00000 14.12860 0.00000
+ 399 14.13393 0.00000 14.13393 0.00000
+ 400 14.13946 0.00000 14.13946 0.00000
+ 401 14.15103 0.00000 14.15103 0.00000
+ 402 14.18994 0.00000 14.18994 0.00000
+ 403 14.19799 0.00000 14.19799 0.00000
+ 404 14.70081 0.00000 14.70081 0.00000
+ 405 14.73492 0.00000 14.73492 0.00000
+ 406 14.73761 0.00000 14.73761 0.00000
+ 407 14.73953 0.00000 14.73953 0.00000
+ 408 14.74898 0.00000 14.74898 0.00000
+ 409 14.76195 0.00000 14.76195 0.00000
+ 410 14.94035 0.00000 14.94035 0.00000
+ 411 14.94211 0.00000 14.94211 0.00000
+ 412 15.09359 0.00000 15.09359 0.00000
+ 413 15.10246 0.00000 15.10246 0.00000
+ 414 15.10573 0.00000 15.10573 0.00000
+ 415 15.11273 0.00000 15.11273 0.00000
+ 416 15.13435 0.00000 15.13435 0.00000
+ 417 15.34809 0.00000 15.34809 0.00000
+ 418 15.38342 0.00000 15.38342 0.00000
+ 419 15.44839 0.00000 15.44839 0.00000
+ 420 15.50054 0.00000 15.50054 0.00000
+ 421 15.50964 0.00000 15.50964 0.00000
+ 422 15.51797 0.00000 15.51797 0.00000
+ 423 15.58839 0.00000 15.58839 0.00000
+ 424 15.59684 0.00000 15.59684 0.00000
+ 425 15.59988 0.00000 15.59988 0.00000
+ 426 15.61373 0.00000 15.61373 0.00000
+ 427 15.61805 0.00000 15.61805 0.00000
+ 428 15.68413 0.00000 15.68413 0.00000
+ 429 15.70485 0.00000 15.70485 0.00000
+ 430 15.71643 0.00000 15.71643 0.00000
+ 431 16.04600 0.00000 16.04600 0.00000
+ 432 16.09567 0.00000 16.09567 0.00000
+ 433 16.13356 0.00000 16.13356 0.00000
+ 434 16.17193 0.00000 16.17193 0.00000
+ 435 16.22828 0.00000 16.22828 0.00000
+ 436 16.25472 0.00000 16.25472 0.00000
+ 437 16.26729 0.00000 16.26729 0.00000
+ 438 16.29066 0.00000 16.29066 0.00000
+ 439 16.46067 0.00000 16.46067 0.00000
+ 440 16.57447 0.00000 16.57447 0.00000
+ 441 16.60807 0.00000 16.60807 0.00000
+ 442 16.60882 0.00000 16.60882 0.00000
+ 443 16.62533 0.00000 16.62533 0.00000
+ 444 16.63844 0.00000 16.63844 0.00000
+ 445 16.67303 0.00000 16.67303 0.00000
+ 446 16.68225 0.00000 16.68225 0.00000
+ 447 16.69432 0.00000 16.69432 0.00000
+ 448 16.71194 0.00000 16.71194 0.00000
+ 449 16.71749 0.00000 16.71749 0.00000
+ 450 16.73417 0.00000 16.73417 0.00000
+ 451 16.76096 0.00000 16.76096 0.00000
+ 452 16.80712 0.00000 16.80712 0.00000
+ 453 17.03031 0.00000 17.03031 0.00000
+ 454 17.03926 0.00000 17.03926 0.00000
+ 455 17.05377 0.00000 17.05377 0.00000
+ 456 17.05902 0.00000 17.05902 0.00000
+ 457 17.09074 0.00000 17.09074 0.00000
+ 458 17.18800 0.00000 17.18800 0.00000
+ 459 17.19560 0.00000 17.19560 0.00000
+
+Fermi level: 7.43851
+
+Gap: 4.654 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00562 -0.00322 0.00553
+ 1 Mg -0.01152 -0.00195 0.00636
+ 2 Mg -0.00258 0.00373 -0.00720
+ 3 Mg 0.01314 0.00222 -0.00726
+ 4 Mg -0.04758 0.11386 -0.02921
+ 5 Mg 0.07010 0.10152 0.03334
+ 6 Mg 0.00932 -0.00497 0.00858
+ 7 Mg -0.00467 -0.00079 0.00258
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg -0.48197 -0.35285 -0.10702
+ 10 Mg 0.03318 -0.08406 -0.09036
+ 11 Mg -0.10728 -0.04123 -0.03595
+ 12 Mg -0.04282 -0.00724 0.02364
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.23913 0.45146 -0.29493
+ 15 Mg -0.05056 0.07931 0.08759
+ 16 Mg -0.24183 0.23050 0.50660
+ 17 Mg 0.00371 -0.00591 0.01168
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00371 0.00591 -0.01168
+ 20 Mg 0.00106 -0.00260 0.00112
+ 21 Mg -0.07770 -0.10099 -0.01678
+ 22 Mg 0.02927 -0.11695 0.03932
+ 23 Mg 0.03432 -0.01729 -0.11412
+ 24 Mg 0.00000 -0.00000 0.00000
+ 25 Mg -0.03432 0.01729 0.11412
+ 26 Mg -0.02927 0.11695 -0.03932
+ 27 Mg 0.07770 0.10099 0.01678
+ 28 Mg -0.00106 0.00260 -0.00112
+ 29 Mg 0.00467 0.00079 -0.00258
+ 30 Mg -0.00932 0.00497 -0.00858
+ 31 Mg 0.24183 -0.23050 -0.50660
+ 32 Mg 0.05056 -0.07931 -0.08759
+ 33 Mg 0.23913 -0.45146 0.29493
+ 34 Mg 0.04282 0.00724 -0.02364
+ 35 Mg 0.10728 0.04123 0.03595
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg -0.03318 0.08406 0.09036
+ 38 Mg 0.48197 0.35285 0.10702
+ 39 Mg 0.01152 0.00195 -0.00636
+ 40 Mg -0.00000 -0.00000 0.00000
+ 41 Mg -0.07010 -0.10152 -0.03334
+ 42 Mg 0.04758 -0.11386 0.02921
+ 43 Mg -0.01314 -0.00222 0.00726
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.00258 -0.00373 0.00720
+ 46 Mg -0.00562 0.00322 -0.00553
+ 47 O -0.00066 -0.08755 0.07110
+ 48 O 0.00337 0.04308 0.10554
+ 49 O -0.02744 0.07369 0.12353
+ 50 O -0.01411 -0.03787 0.00791
+ 51 O -0.00337 -0.04308 -0.10554
+ 52 O 0.06572 -0.05749 -0.05149
+ 53 O 0.00066 0.08755 -0.07110
+ 54 O 0.14003 0.20260 -0.19390
+ 55 O 0.06092 0.07890 -0.01842
+ 56 O 0.01411 0.03787 -0.00791
+ 57 O -0.01941 0.07149 0.03974
+ 58 O 0.02744 -0.07369 -0.12353
+ 59 O 0.04531 -0.08108 -0.08868
+ 60 O -0.02448 -0.07891 -0.01551
+ 61 O -0.15361 -0.06315 -0.29760
+ 62 O -0.14436 0.06962 0.22917
+ 63 O 0.28195 -0.13128 -0.03905
+ 64 O -0.08140 0.07368 -0.02579
+ 65 O 0.12272 -0.21433 0.15668
+ 66 O -0.24430 -0.13532 -0.01460
+ 67 O -0.02617 0.05784 -0.02970
+ 68 O 0.00256 0.09678 -0.05514
+ 69 O 0.07553 0.10151 0.02197
+ 70 O -0.09733 -0.09478 -0.05465
+ 71 O -0.01972 -0.30971 -0.13055
+ 72 O 0.07148 -0.08426 0.01427
+ 73 O -0.07479 -0.05515 -0.06611
+ 74 O 0.24430 0.13532 0.01460
+ 75 O -0.12272 0.21433 -0.15668
+ 76 O -0.28195 0.13128 0.03905
+ 77 O 0.14436 -0.06962 -0.22917
+ 78 O 0.15361 0.06315 0.29760
+ 79 O -0.02320 0.03156 0.01269
+ 80 O -0.07148 0.08426 -0.01427
+ 81 O 0.01972 0.30971 0.13055
+ 82 O -0.07553 -0.10151 -0.02197
+ 83 O -0.00256 -0.09678 0.05514
+ 84 O 0.02617 -0.05784 0.02970
+ 85 O -0.06092 -0.07890 0.01842
+ 86 O -0.14003 -0.20260 0.19390
+ 87 O 0.07479 0.05515 0.06611
+ 88 O -0.06572 0.05749 0.05149
+ 89 O 0.02448 0.07891 0.01551
+ 90 O -0.04531 0.08108 0.08868
+ 91 O 0.02320 -0.03156 -0.01269
+ 92 O 0.01941 -0.07149 -0.03974
+ 93 O 0.08140 -0.07368 0.02579
+ 94 O 0.09733 0.09478 0.05465
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ Mg O MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.305062 0.067220 7.817383 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.639113 -2.182573 7.128252 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.184509 5.274674 7.818784 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.429953 2.893194 7.092227 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.862549 0.137062 7.797631 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716883 0.569999 6.381777 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.639079 -2.182342 7.128124 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000118 -1.736461 5.671258 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.019320 5.225209 7.802899 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.574147 5.650609 6.384522 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.716927 2.900432 7.092780 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.853400 3.328711 5.669834 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.434064 0.559528 6.391860 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.855519 1.007524 4.954592 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.702535 1.436199 3.523750 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136433 -1.760212 5.749453 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000147 -0.844509 2.757531 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.592366 5.697401 6.440335 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004808 6.083822 4.967888 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.566639 6.520819 3.540541 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279522 3.333589 5.678092 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855136 4.191161 2.828892 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.991026 1.003932 4.966443 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.419579 1.440929 3.539096 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.832020 1.827350 2.066649 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136462 -0.868260 2.835727 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.497501 -0.422379 1.378861 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.126921 6.088552 4.983235 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568868 6.517227 3.552393 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.009678 6.965223 2.115125 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.277786 4.196040 2.837150 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.707460 4.624319 1.414205 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.998534 1.874142 2.122463 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.405066 2.299541 0.704086 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.775693 -0.422149 1.378733 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.141269 6.954752 2.125208 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.561837 7.387689 0.709353 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.854339 4.631557 1.414758 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.608895 2.250077 0.688201 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.729449 7.457531 0.689602 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281178 -0.138168 4.594662 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280287 7.671175 3.884477 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420718 4.909050 4.595296 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136933 2.606559 3.898808 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855900 -0.146424 4.622508 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.835737 0.289844 3.197755 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856792 7.662919 3.912322 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.836334 8.088544 2.498188 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.267751 8.532912 1.069962 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712546 4.918192 4.608177 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.990356 5.350915 3.190673 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003668 2.615701 3.911689 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.692795 3.051690 2.487840 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.134141 3.475392 1.065447 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.723620 0.292463 3.211752 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.900370 0.760143 1.861790 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.824678 1.166512 0.357643 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.725202 8.099356 2.486926 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.812840 8.457050 1.117036 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.625224 6.308304 8.135478 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856087 5.353850 3.190010 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.718305 5.774350 1.778886 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.984402 6.206102 0.359056 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.574151 3.050192 2.492648 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000240 3.496726 1.071084 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.556241 1.313211 8.155955 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.292875 0.723878 1.780114 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.799163 1.216447 0.371506 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.237227 -0.932299 7.389949 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.400291 6.358238 8.149341 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.324757 6.764608 6.645194 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.700767 7.232288 5.295233 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425217 5.786633 1.771862 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.868145 6.211540 0.351030 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424147 4.028025 7.435901 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.560015 1.318649 8.147928 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.142692 1.750401 6.728099 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568300 2.170901 5.316975 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.843364 -1.008161 7.437022 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.411947 -0.563793 6.008797 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.868489 6.800873 6.726871 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.411350 7.234907 5.309229 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.709754 4.049359 7.441538 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.268408 4.473061 6.019145 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000830 1.738118 6.735122 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.565969 2.173836 5.316312 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.699185 -0.574605 6.020058 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.850236 4.474559 6.014337 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:12:31 -473.801237 -3.60 +0.0000
+iter: 2 16:12:37 -473.800930 -4.56 -3.46 +0.0000
+iter: 3 16:12:43 -473.799228c -4.18 -3.48 +0.0000
+iter: 4 16:12:49 -473.799148c -5.35 -4.07c +0.0000
+iter: 5 16:12:55 -473.799137c -5.89 -4.05c +0.0000
+iter: 6 16:13:01 -473.799101c -5.57 -4.09c +0.0000
+iter: 7 16:13:07 -473.799081c -6.76 -4.39c -0.0000
+iter: 8 16:13:13 -473.799070c -7.13 -4.63c +0.0000
+iter: 9 16:13:20 -473.799070c -7.48c -5.01c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +270.349525
+Potential: -53.457729
+External: +0.000000
+XC: -683.302598
+Entropy (-ST): -0.000000
+Local: -7.388268
+SIC: +0.000000
+--------------------------
+Free energy: -473.799070
+Extrapolated: -473.799070
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.57868 1.00000 -67.57868 1.00000
+ 1 -67.56947 1.00000 -67.56947 1.00000
+ 2 -67.56935 1.00000 -67.56935 1.00000
+ 3 -67.56792 1.00000 -67.56792 1.00000
+ 4 -67.56791 1.00000 -67.56791 1.00000
+ 5 -67.56058 1.00000 -67.56058 1.00000
+ 6 -67.55918 1.00000 -67.55918 1.00000
+ 7 -67.55870 1.00000 -67.55870 1.00000
+ 8 -67.55860 1.00000 -67.55860 1.00000
+ 9 -67.55813 1.00000 -67.55813 1.00000
+ 10 -67.55708 1.00000 -67.55708 1.00000
+ 11 -67.55695 1.00000 -67.55695 1.00000
+ 12 -67.55662 1.00000 -67.55662 1.00000
+ 13 -67.55477 1.00000 -67.55477 1.00000
+ 14 -67.55453 1.00000 -67.55453 1.00000
+ 15 -67.55420 1.00000 -67.55420 1.00000
+ 16 -67.55417 1.00000 -67.55417 1.00000
+ 17 -67.55179 1.00000 -67.55179 1.00000
+ 18 -67.55129 1.00000 -67.55129 1.00000
+ 19 -67.55123 1.00000 -67.55123 1.00000
+ 20 -67.55075 1.00000 -67.55075 1.00000
+ 21 -67.55073 1.00000 -67.55073 1.00000
+ 22 -67.54557 1.00000 -67.54557 1.00000
+ 23 -67.54550 1.00000 -67.54550 1.00000
+ 24 -67.50065 1.00000 -67.50065 1.00000
+ 25 -67.49841 1.00000 -67.49841 1.00000
+ 26 -67.49840 1.00000 -67.49840 1.00000
+ 27 -67.47127 1.00000 -67.47127 1.00000
+ 28 -67.47085 1.00000 -67.47085 1.00000
+ 29 -67.46821 1.00000 -67.46821 1.00000
+ 30 -67.46783 1.00000 -67.46783 1.00000
+ 31 -67.46736 1.00000 -67.46736 1.00000
+ 32 -67.46712 1.00000 -67.46712 1.00000
+ 33 -67.46106 1.00000 -67.46106 1.00000
+ 34 -67.46061 1.00000 -67.46061 1.00000
+ 35 -67.45919 1.00000 -67.45919 1.00000
+ 36 -67.45880 1.00000 -67.45880 1.00000
+ 37 -67.45482 1.00000 -67.45482 1.00000
+ 38 -67.45467 1.00000 -67.45467 1.00000
+ 39 -67.43283 1.00000 -67.43283 1.00000
+ 40 -67.43281 1.00000 -67.43281 1.00000
+ 41 -67.30079 1.00000 -67.30079 1.00000
+ 42 -67.30079 1.00000 -67.30079 1.00000
+ 43 -67.29726 1.00000 -67.29726 1.00000
+ 44 -67.29724 1.00000 -67.29724 1.00000
+ 45 -67.29724 1.00000 -67.29724 1.00000
+ 46 -67.29721 1.00000 -67.29721 1.00000
+ 47 -34.38673 1.00000 -34.38673 1.00000
+ 48 -34.37268 1.00000 -34.37268 1.00000
+ 49 -34.37191 1.00000 -34.37191 1.00000
+ 50 -34.37108 1.00000 -34.37108 1.00000
+ 51 -34.36485 1.00000 -34.36485 1.00000
+ 52 -34.36357 1.00000 -34.36357 1.00000
+ 53 -34.36195 1.00000 -34.36195 1.00000
+ 54 -34.36194 1.00000 -34.36194 1.00000
+ 55 -34.36178 1.00000 -34.36178 1.00000
+ 56 -34.35956 1.00000 -34.35956 1.00000
+ 57 -34.35943 1.00000 -34.35943 1.00000
+ 58 -34.35829 1.00000 -34.35829 1.00000
+ 59 -34.35715 1.00000 -34.35715 1.00000
+ 60 -34.35674 1.00000 -34.35674 1.00000
+ 61 -34.35633 1.00000 -34.35633 1.00000
+ 62 -34.35352 1.00000 -34.35352 1.00000
+ 63 -34.35306 1.00000 -34.35306 1.00000
+ 64 -34.35260 1.00000 -34.35260 1.00000
+ 65 -34.35252 1.00000 -34.35252 1.00000
+ 66 -34.35140 1.00000 -34.35140 1.00000
+ 67 -34.34602 1.00000 -34.34602 1.00000
+ 68 -34.34589 1.00000 -34.34589 1.00000
+ 69 -34.34537 1.00000 -34.34537 1.00000
+ 70 -34.34487 1.00000 -34.34487 1.00000
+ 71 -34.34217 1.00000 -34.34217 1.00000
+ 72 -34.34201 1.00000 -34.34201 1.00000
+ 73 -34.34119 1.00000 -34.34119 1.00000
+ 74 -34.34045 1.00000 -34.34045 1.00000
+ 75 -34.34036 1.00000 -34.34036 1.00000
+ 76 -34.33971 1.00000 -34.33971 1.00000
+ 77 -34.33969 1.00000 -34.33969 1.00000
+ 78 -34.33859 1.00000 -34.33859 1.00000
+ 79 -34.33818 1.00000 -34.33818 1.00000
+ 80 -34.33749 1.00000 -34.33749 1.00000
+ 81 -34.33591 1.00000 -34.33591 1.00000
+ 82 -34.33530 1.00000 -34.33530 1.00000
+ 83 -34.33513 1.00000 -34.33513 1.00000
+ 84 -34.33278 1.00000 -34.33278 1.00000
+ 85 -34.33234 1.00000 -34.33234 1.00000
+ 86 -34.33180 1.00000 -34.33180 1.00000
+ 87 -34.32954 1.00000 -34.32954 1.00000
+ 88 -34.32905 1.00000 -34.32905 1.00000
+ 89 -34.32734 1.00000 -34.32734 1.00000
+ 90 -34.32708 1.00000 -34.32708 1.00000
+ 91 -34.32704 1.00000 -34.32704 1.00000
+ 92 -34.32679 1.00000 -34.32679 1.00000
+ 93 -34.32622 1.00000 -34.32622 1.00000
+ 94 -34.32596 1.00000 -34.32596 1.00000
+ 95 -34.32559 1.00000 -34.32559 1.00000
+ 96 -34.32507 1.00000 -34.32507 1.00000
+ 97 -34.32450 1.00000 -34.32450 1.00000
+ 98 -34.32382 1.00000 -34.32382 1.00000
+ 99 -34.32216 1.00000 -34.32216 1.00000
+ 100 -34.32134 1.00000 -34.32134 1.00000
+ 101 -34.32074 1.00000 -34.32074 1.00000
+ 102 -34.31973 1.00000 -34.31973 1.00000
+ 103 -34.31909 1.00000 -34.31909 1.00000
+ 104 -34.31850 1.00000 -34.31850 1.00000
+ 105 -34.31771 1.00000 -34.31771 1.00000
+ 106 -34.31661 1.00000 -34.31661 1.00000
+ 107 -34.31620 1.00000 -34.31620 1.00000
+ 108 -34.31562 1.00000 -34.31562 1.00000
+ 109 -34.31231 1.00000 -34.31231 1.00000
+ 110 -34.31136 1.00000 -34.31136 1.00000
+ 111 -34.31136 1.00000 -34.31136 1.00000
+ 112 -34.31116 1.00000 -34.31116 1.00000
+ 113 -34.30919 1.00000 -34.30919 1.00000
+ 114 -34.30859 1.00000 -34.30859 1.00000
+ 115 -34.30818 1.00000 -34.30818 1.00000
+ 116 -34.30727 1.00000 -34.30727 1.00000
+ 117 -34.30359 1.00000 -34.30359 1.00000
+ 118 -34.30284 1.00000 -34.30284 1.00000
+ 119 -34.28448 1.00000 -34.28448 1.00000
+ 120 -34.27896 1.00000 -34.27896 1.00000
+ 121 -34.27537 1.00000 -34.27537 1.00000
+ 122 -34.27457 1.00000 -34.27457 1.00000
+ 123 -34.27371 1.00000 -34.27371 1.00000
+ 124 -34.27332 1.00000 -34.27332 1.00000
+ 125 -34.27229 1.00000 -34.27229 1.00000
+ 126 -34.27116 1.00000 -34.27116 1.00000
+ 127 -34.27073 1.00000 -34.27073 1.00000
+ 128 -34.27001 1.00000 -34.27001 1.00000
+ 129 -34.26802 1.00000 -34.26802 1.00000
+ 130 -34.26522 1.00000 -34.26522 1.00000
+ 131 -34.26477 1.00000 -34.26477 1.00000
+ 132 -34.26424 1.00000 -34.26424 1.00000
+ 133 -34.26369 1.00000 -34.26369 1.00000
+ 134 -34.25955 1.00000 -34.25955 1.00000
+ 135 -34.25198 1.00000 -34.25198 1.00000
+ 136 -34.25114 1.00000 -34.25114 1.00000
+ 137 -34.24886 1.00000 -34.24886 1.00000
+ 138 -34.24861 1.00000 -34.24861 1.00000
+ 139 -34.24842 1.00000 -34.24842 1.00000
+ 140 -34.24725 1.00000 -34.24725 1.00000
+ 141 -34.24672 1.00000 -34.24672 1.00000
+ 142 -34.24491 1.00000 -34.24491 1.00000
+ 143 -34.24449 1.00000 -34.24449 1.00000
+ 144 -34.23998 1.00000 -34.23998 1.00000
+ 145 -34.23837 1.00000 -34.23837 1.00000
+ 146 -34.22764 1.00000 -34.22764 1.00000
+ 147 -34.22606 1.00000 -34.22606 1.00000
+ 148 -34.22528 1.00000 -34.22528 1.00000
+ 149 -34.22518 1.00000 -34.22518 1.00000
+ 150 -34.22500 1.00000 -34.22500 1.00000
+ 151 -34.22324 1.00000 -34.22324 1.00000
+ 152 -34.22252 1.00000 -34.22252 1.00000
+ 153 -34.22216 1.00000 -34.22216 1.00000
+ 154 -34.22215 1.00000 -34.22215 1.00000
+ 155 -34.22162 1.00000 -34.22162 1.00000
+ 156 -34.22154 1.00000 -34.22154 1.00000
+ 157 -34.22076 1.00000 -34.22076 1.00000
+ 158 -34.21606 1.00000 -34.21606 1.00000
+ 159 -34.21564 1.00000 -34.21564 1.00000
+ 160 -34.21197 1.00000 -34.21197 1.00000
+ 161 -34.21026 1.00000 -34.21026 1.00000
+ 162 -34.20822 1.00000 -34.20822 1.00000
+ 163 -34.20803 1.00000 -34.20803 1.00000
+ 164 -34.20576 1.00000 -34.20576 1.00000
+ 165 -34.20513 1.00000 -34.20513 1.00000
+ 166 -34.19986 1.00000 -34.19986 1.00000
+ 167 -34.19937 1.00000 -34.19937 1.00000
+ 168 -34.19907 1.00000 -34.19907 1.00000
+ 169 -34.19818 1.00000 -34.19818 1.00000
+ 170 -34.08643 1.00000 -34.08643 1.00000
+ 171 -34.08452 1.00000 -34.08452 1.00000
+ 172 -34.08451 1.00000 -34.08451 1.00000
+ 173 -34.08434 1.00000 -34.08434 1.00000
+ 174 -34.08276 1.00000 -34.08276 1.00000
+ 175 -34.08174 1.00000 -34.08174 1.00000
+ 176 -34.08149 1.00000 -34.08149 1.00000
+ 177 -34.08112 1.00000 -34.08112 1.00000
+ 178 -34.08109 1.00000 -34.08109 1.00000
+ 179 -34.08069 1.00000 -34.08069 1.00000
+ 180 -34.08056 1.00000 -34.08056 1.00000
+ 181 -34.08029 1.00000 -34.08029 1.00000
+ 182 -34.05628 1.00000 -34.05628 1.00000
+ 183 -34.05569 1.00000 -34.05569 1.00000
+ 184 -34.05299 1.00000 -34.05299 1.00000
+ 185 -34.05248 1.00000 -34.05248 1.00000
+ 186 -34.05201 1.00000 -34.05201 1.00000
+ 187 -34.05130 1.00000 -34.05130 1.00000
+ 188 -12.67031 1.00000 -12.67031 1.00000
+ 189 -12.08567 1.00000 -12.08567 1.00000
+ 190 -12.07970 1.00000 -12.07970 1.00000
+ 191 -12.01722 1.00000 -12.01722 1.00000
+ 192 -11.98854 1.00000 -11.98854 1.00000
+ 193 -11.96446 1.00000 -11.96446 1.00000
+ 194 -11.95497 1.00000 -11.95497 1.00000
+ 195 -11.91856 1.00000 -11.91856 1.00000
+ 196 -11.88914 1.00000 -11.88914 1.00000
+ 197 -11.84246 1.00000 -11.84246 1.00000
+ 198 -11.79550 1.00000 -11.79550 1.00000
+ 199 -11.77326 1.00000 -11.77326 1.00000
+ 200 -11.68904 1.00000 -11.68904 1.00000
+ 201 -11.59144 1.00000 -11.59144 1.00000
+ 202 -11.57769 1.00000 -11.57769 1.00000
+ 203 -11.57713 1.00000 -11.57713 1.00000
+ 204 -11.51355 1.00000 -11.51355 1.00000
+ 205 -11.47525 1.00000 -11.47525 1.00000
+ 206 -11.42808 1.00000 -11.42808 1.00000
+ 207 -11.38055 1.00000 -11.38055 1.00000
+ 208 -11.37708 1.00000 -11.37708 1.00000
+ 209 -11.37553 1.00000 -11.37553 1.00000
+ 210 -11.36166 1.00000 -11.36166 1.00000
+ 211 -11.35373 1.00000 -11.35373 1.00000
+ 212 -11.33231 1.00000 -11.33231 1.00000
+ 213 -11.28962 1.00000 -11.28962 1.00000
+ 214 -11.26462 1.00000 -11.26462 1.00000
+ 215 -11.26299 1.00000 -11.26299 1.00000
+ 216 -11.25834 1.00000 -11.25834 1.00000
+ 217 -11.24965 1.00000 -11.24965 1.00000
+ 218 -11.24937 1.00000 -11.24937 1.00000
+ 219 -11.23787 1.00000 -11.23787 1.00000
+ 220 -11.23459 1.00000 -11.23459 1.00000
+ 221 -11.21789 1.00000 -11.21789 1.00000
+ 222 -11.21126 1.00000 -11.21126 1.00000
+ 223 -11.19644 1.00000 -11.19644 1.00000
+ 224 -11.19307 1.00000 -11.19307 1.00000
+ 225 -11.17972 1.00000 -11.17972 1.00000
+ 226 -11.17267 1.00000 -11.17267 1.00000
+ 227 -11.16638 1.00000 -11.16638 1.00000
+ 228 -11.14518 1.00000 -11.14518 1.00000
+ 229 -11.13977 1.00000 -11.13977 1.00000
+ 230 -10.94312 1.00000 -10.94312 1.00000
+ 231 -10.78175 1.00000 -10.78175 1.00000
+ 232 -10.76477 1.00000 -10.76477 1.00000
+ 233 -10.76144 1.00000 -10.76144 1.00000
+ 234 -10.70428 1.00000 -10.70428 1.00000
+ 235 -10.70072 1.00000 -10.70072 1.00000
+ 236 0.17970 1.00000 0.17970 1.00000
+ 237 0.18011 1.00000 0.18011 1.00000
+ 238 0.18034 1.00000 0.18034 1.00000
+ 239 0.29667 1.00000 0.29667 1.00000
+ 240 0.73571 1.00000 0.73571 1.00000
+ 241 0.74011 1.00000 0.74011 1.00000
+ 242 0.74037 1.00000 0.74037 1.00000
+ 243 1.00886 1.00000 1.00886 1.00000
+ 244 1.00946 1.00000 1.00946 1.00000
+ 245 1.01522 1.00000 1.01522 1.00000
+ 246 1.01534 1.00000 1.01534 1.00000
+ 247 1.07614 1.00000 1.07614 1.00000
+ 248 1.12104 1.00000 1.12104 1.00000
+ 249 1.20232 1.00000 1.20232 1.00000
+ 250 1.21430 1.00000 1.21430 1.00000
+ 251 1.21836 1.00000 1.21836 1.00000
+ 252 1.24550 1.00000 1.24550 1.00000
+ 253 1.27422 1.00000 1.27422 1.00000
+ 254 1.27920 1.00000 1.27920 1.00000
+ 255 1.29019 1.00000 1.29019 1.00000
+ 256 1.29276 1.00000 1.29276 1.00000
+ 257 1.30707 1.00000 1.30707 1.00000
+ 258 1.33793 1.00000 1.33793 1.00000
+ 259 1.34322 1.00000 1.34322 1.00000
+ 260 1.38285 1.00000 1.38285 1.00000
+ 261 1.39140 1.00000 1.39140 1.00000
+ 262 1.39855 1.00000 1.39855 1.00000
+ 263 1.42538 1.00000 1.42538 1.00000
+ 264 1.43770 1.00000 1.43770 1.00000
+ 265 1.51598 1.00000 1.51598 1.00000
+ 266 1.53057 1.00000 1.53057 1.00000
+ 267 1.56627 1.00000 1.56627 1.00000
+ 268 1.56731 1.00000 1.56731 1.00000
+ 269 1.62356 1.00000 1.62356 1.00000
+ 270 1.70723 1.00000 1.70723 1.00000
+ 271 1.75914 1.00000 1.75914 1.00000
+ 272 1.79263 1.00000 1.79263 1.00000
+ 273 1.80778 1.00000 1.80778 1.00000
+ 274 1.85115 1.00000 1.85115 1.00000
+ 275 1.92896 1.00000 1.92896 1.00000
+ 276 1.95439 1.00000 1.95439 1.00000
+ 277 2.06464 1.00000 2.06464 1.00000
+ 278 2.07976 1.00000 2.07976 1.00000
+ 279 2.09601 1.00000 2.09601 1.00000
+ 280 2.11821 1.00000 2.11821 1.00000
+ 281 2.18587 1.00000 2.18587 1.00000
+ 282 2.18674 1.00000 2.18674 1.00000
+ 283 2.21852 1.00000 2.21852 1.00000
+ 284 2.23582 1.00000 2.23582 1.00000
+ 285 2.24561 1.00000 2.24561 1.00000
+ 286 2.27396 1.00000 2.27396 1.00000
+ 287 2.31253 1.00000 2.31253 1.00000
+ 288 2.35918 1.00000 2.35918 1.00000
+ 289 2.42727 1.00000 2.42727 1.00000
+ 290 2.45253 1.00000 2.45253 1.00000
+ 291 2.54970 1.00000 2.54970 1.00000
+ 292 2.61506 1.00000 2.61506 1.00000
+ 293 2.64909 1.00000 2.64909 1.00000
+ 294 2.66903 1.00000 2.66903 1.00000
+ 295 2.67285 1.00000 2.67285 1.00000
+ 296 2.81989 1.00000 2.81989 1.00000
+ 297 2.90143 1.00000 2.90143 1.00000
+ 298 2.99317 1.00000 2.99317 1.00000
+ 299 3.02163 1.00000 3.02163 1.00000
+ 300 3.04184 1.00000 3.04184 1.00000
+ 301 3.04483 1.00000 3.04483 1.00000
+ 302 3.05244 1.00000 3.05244 1.00000
+ 303 3.05261 1.00000 3.05261 1.00000
+ 304 3.08050 1.00000 3.08050 1.00000
+ 305 3.19462 1.00000 3.19462 1.00000
+ 306 3.20963 1.00000 3.20963 1.00000
+ 307 3.51949 1.00000 3.51949 1.00000
+ 308 3.52430 1.00000 3.52430 1.00000
+ 309 3.55441 1.00000 3.55441 1.00000
+ 310 3.56631 1.00000 3.56631 1.00000
+ 311 3.58562 1.00000 3.58562 1.00000
+ 312 3.59067 1.00000 3.59067 1.00000
+ 313 3.60137 1.00000 3.60137 1.00000
+ 314 3.60315 1.00000 3.60315 1.00000
+ 315 3.61625 1.00000 3.61625 1.00000
+ 316 3.63311 1.00000 3.63311 1.00000
+ 317 3.64625 1.00000 3.64625 1.00000
+ 318 3.69322 1.00000 3.69322 1.00000
+ 319 3.70606 1.00000 3.70606 1.00000
+ 320 3.71321 1.00000 3.71321 1.00000
+ 321 3.72472 1.00000 3.72472 1.00000
+ 322 3.73201 1.00000 3.73201 1.00000
+ 323 3.74361 1.00000 3.74361 1.00000
+ 324 3.77579 1.00000 3.77579 1.00000
+ 325 3.78670 1.00000 3.78670 1.00000
+ 326 3.81962 1.00000 3.81962 1.00000
+ 327 3.82126 1.00000 3.82126 1.00000
+ 328 3.84456 1.00000 3.84456 1.00000
+ 329 3.86561 1.00000 3.86561 1.00000
+ 330 3.88319 1.00000 3.88319 1.00000
+ 331 3.89035 1.00000 3.89035 1.00000
+ 332 3.89855 1.00000 3.89855 1.00000
+ 333 3.90436 1.00000 3.90436 1.00000
+ 334 3.91580 1.00000 3.91580 1.00000
+ 335 3.92869 1.00000 3.92869 1.00000
+ 336 3.92951 1.00000 3.92951 1.00000
+ 337 3.97606 1.00000 3.97606 1.00000
+ 338 3.97875 1.00000 3.97875 1.00000
+ 339 3.98093 1.00000 3.98093 1.00000
+ 340 4.01190 1.00000 4.01190 1.00000
+ 341 4.01796 1.00000 4.01796 1.00000
+ 342 4.01935 1.00000 4.01935 1.00000
+ 343 4.05290 1.00000 4.05290 1.00000
+ 344 4.05784 1.00000 4.05784 1.00000
+ 345 4.09247 1.00000 4.09247 1.00000
+ 346 4.09909 1.00000 4.09909 1.00000
+ 347 4.11173 1.00000 4.11173 1.00000
+ 348 4.12686 1.00000 4.12686 1.00000
+ 349 4.14382 1.00000 4.14382 1.00000
+ 350 4.14902 1.00000 4.14902 1.00000
+ 351 4.16536 1.00000 4.16536 1.00000
+ 352 4.18018 1.00000 4.18018 1.00000
+ 353 4.21467 1.00000 4.21467 1.00000
+ 354 4.22116 1.00000 4.22116 1.00000
+ 355 4.23222 1.00000 4.23222 1.00000
+ 356 4.23945 1.00000 4.23945 1.00000
+ 357 4.24549 1.00000 4.24549 1.00000
+ 358 4.25076 1.00000 4.25076 1.00000
+ 359 4.30465 1.00000 4.30465 1.00000
+ 360 4.32229 1.00000 4.32229 1.00000
+ 361 4.32403 1.00000 4.32403 1.00000
+ 362 4.33780 1.00000 4.33780 1.00000
+ 363 4.37240 1.00000 4.37240 1.00000
+ 364 4.40009 1.00000 4.40009 1.00000
+ 365 4.41080 1.00000 4.41080 1.00000
+ 366 4.49142 1.00000 4.49142 1.00000
+ 367 4.50640 1.00000 4.50640 1.00000
+ 368 4.51475 1.00000 4.51475 1.00000
+ 369 4.55153 1.00000 4.55153 1.00000
+ 370 4.60772 1.00000 4.60772 1.00000
+ 371 4.64486 1.00000 4.64486 1.00000
+ 372 4.65351 1.00000 4.65351 1.00000
+ 373 4.65567 1.00000 4.65567 1.00000
+ 374 4.68888 1.00000 4.68888 1.00000
+ 375 4.98184 1.00000 4.98184 1.00000
+ 376 5.03073 1.00000 5.03073 1.00000
+ 377 5.03147 1.00000 5.03147 1.00000
+ 378 5.03399 1.00000 5.03399 1.00000
+ 379 5.04415 1.00000 5.04415 1.00000
+ 380 9.68684 0.00000 9.68684 0.00000
+ 381 12.09646 0.00000 12.09646 0.00000
+ 382 12.12514 0.00000 12.12514 0.00000
+ 383 12.71432 0.00000 12.71432 0.00000
+ 384 12.72090 0.00000 12.72090 0.00000
+ 385 12.78900 0.00000 12.78900 0.00000
+ 386 12.81489 0.00000 12.81489 0.00000
+ 387 12.84651 0.00000 12.84651 0.00000
+ 388 12.85792 0.00000 12.85792 0.00000
+ 389 12.92534 0.00000 12.92534 0.00000
+ 390 12.93737 0.00000 12.93737 0.00000
+ 391 12.94146 0.00000 12.94146 0.00000
+ 392 12.99562 0.00000 12.99562 0.00000
+ 393 13.29696 0.00000 13.29696 0.00000
+ 394 13.33543 0.00000 13.33543 0.00000
+ 395 13.36546 0.00000 13.36546 0.00000
+ 396 13.47054 0.00000 13.47054 0.00000
+ 397 14.08522 0.00000 14.08522 0.00000
+ 398 14.12547 0.00000 14.12547 0.00000
+ 399 14.13277 0.00000 14.13277 0.00000
+ 400 14.14115 0.00000 14.14115 0.00000
+ 401 14.15196 0.00000 14.15196 0.00000
+ 402 14.18680 0.00000 14.18680 0.00000
+ 403 14.20805 0.00000 14.20805 0.00000
+ 404 14.70142 0.00000 14.70142 0.00000
+ 405 14.73582 0.00000 14.73582 0.00000
+ 406 14.74140 0.00000 14.74140 0.00000
+ 407 14.74337 0.00000 14.74337 0.00000
+ 408 14.75242 0.00000 14.75242 0.00000
+ 409 14.75849 0.00000 14.75849 0.00000
+ 410 14.94391 0.00000 14.94391 0.00000
+ 411 14.95045 0.00000 14.95045 0.00000
+ 412 15.09409 0.00000 15.09409 0.00000
+ 413 15.09842 0.00000 15.09842 0.00000
+ 414 15.10369 0.00000 15.10369 0.00000
+ 415 15.11675 0.00000 15.11675 0.00000
+ 416 15.13453 0.00000 15.13453 0.00000
+ 417 15.35652 0.00000 15.35652 0.00000
+ 418 15.38485 0.00000 15.38485 0.00000
+ 419 15.45541 0.00000 15.45541 0.00000
+ 420 15.48735 0.00000 15.48735 0.00000
+ 421 15.50775 0.00000 15.50775 0.00000
+ 422 15.51116 0.00000 15.51116 0.00000
+ 423 15.58995 0.00000 15.58995 0.00000
+ 424 15.59698 0.00000 15.59698 0.00000
+ 425 15.60517 0.00000 15.60517 0.00000
+ 426 15.60980 0.00000 15.60980 0.00000
+ 427 15.62065 0.00000 15.62065 0.00000
+ 428 15.69360 0.00000 15.69360 0.00000
+ 429 15.70608 0.00000 15.70608 0.00000
+ 430 15.71407 0.00000 15.71407 0.00000
+ 431 16.06282 0.00000 16.06282 0.00000
+ 432 16.11374 0.00000 16.11374 0.00000
+ 433 16.12280 0.00000 16.12280 0.00000
+ 434 16.17786 0.00000 16.17786 0.00000
+ 435 16.22215 0.00000 16.22215 0.00000
+ 436 16.24938 0.00000 16.24938 0.00000
+ 437 16.26626 0.00000 16.26626 0.00000
+ 438 16.28977 0.00000 16.28977 0.00000
+ 439 16.47949 0.00000 16.47949 0.00000
+ 440 16.55938 0.00000 16.55938 0.00000
+ 441 16.59377 0.00000 16.59377 0.00000
+ 442 16.59782 0.00000 16.59782 0.00000
+ 443 16.62360 0.00000 16.62360 0.00000
+ 444 16.63359 0.00000 16.63359 0.00000
+ 445 16.67425 0.00000 16.67425 0.00000
+ 446 16.67954 0.00000 16.67954 0.00000
+ 447 16.68945 0.00000 16.68945 0.00000
+ 448 16.70786 0.00000 16.70786 0.00000
+ 449 16.72575 0.00000 16.72575 0.00000
+ 450 16.73330 0.00000 16.73330 0.00000
+ 451 16.77214 0.00000 16.77214 0.00000
+ 452 16.80649 0.00000 16.80649 0.00000
+ 453 17.02962 0.00000 17.02962 0.00000
+ 454 17.04097 0.00000 17.04097 0.00000
+ 455 17.04662 0.00000 17.04662 0.00000
+ 456 17.05144 0.00000 17.05144 0.00000
+ 457 17.08844 0.00000 17.08844 0.00000
+ 458 17.17439 0.00000 17.17439 0.00000
+ 459 17.20955 0.00000 17.20955 0.00000
+
+Fermi level: 7.43851
+
+Gap: 4.643 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00138 -0.01339 0.00022
+ 1 Mg -0.00668 -0.00113 0.00369
+ 2 Mg -0.00289 0.01313 0.00061
+ 3 Mg -0.00973 -0.00164 0.00537
+ 4 Mg -0.01580 0.06238 -0.03103
+ 5 Mg 0.04612 0.04612 0.03262
+ 6 Mg 0.00707 -0.00263 0.00769
+ 7 Mg -0.00262 -0.00044 0.00145
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg -0.40148 -0.27791 -0.08349
+ 10 Mg 0.00774 -0.03702 -0.06236
+ 11 Mg -0.07380 -0.01343 -0.01434
+ 12 Mg -0.02090 -0.00353 0.01154
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.19973 0.36787 -0.24917
+ 15 Mg -0.04619 0.03957 0.04482
+ 16 Mg -0.20206 0.17589 0.41668
+ 17 Mg 0.00350 -0.00323 0.00966
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00350 0.00323 -0.00966
+ 20 Mg 0.00354 0.01000 0.00948
+ 21 Mg -0.05018 -0.05586 0.00838
+ 22 Mg 0.03361 -0.05937 0.02119
+ 23 Mg 0.02844 0.00385 -0.07078
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg -0.02844 -0.00385 0.07078
+ 26 Mg -0.03361 0.05937 -0.02119
+ 27 Mg 0.05018 0.05586 -0.00838
+ 28 Mg -0.00354 -0.01000 -0.00948
+ 29 Mg 0.00262 0.00044 -0.00145
+ 30 Mg -0.00707 0.00263 -0.00769
+ 31 Mg 0.20206 -0.17589 -0.41668
+ 32 Mg 0.04619 -0.03957 -0.04482
+ 33 Mg 0.19973 -0.36787 0.24917
+ 34 Mg 0.02090 0.00353 -0.01154
+ 35 Mg 0.07380 0.01343 0.01434
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg -0.00774 0.03702 0.06236
+ 38 Mg 0.40148 0.27791 0.08349
+ 39 Mg 0.00668 0.00113 -0.00369
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.04612 -0.04612 -0.03262
+ 42 Mg 0.01580 -0.06238 0.03103
+ 43 Mg 0.00973 0.00164 -0.00537
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.00289 -0.01313 -0.00061
+ 46 Mg -0.00138 0.01339 -0.00022
+ 47 O -0.00554 -0.04986 0.04684
+ 48 O 0.00809 0.02078 0.06438
+ 49 O -0.02006 0.04041 0.07583
+ 50 O -0.00822 -0.01463 0.00471
+ 51 O -0.00809 -0.02078 -0.06438
+ 52 O 0.04238 -0.03212 -0.02386
+ 53 O 0.00554 0.04986 -0.04684
+ 54 O 0.11095 0.14898 -0.15734
+ 55 O 0.03281 0.04483 -0.01764
+ 56 O 0.00822 0.01463 -0.00471
+ 57 O -0.01654 0.04234 0.02332
+ 58 O 0.02006 -0.04041 -0.07583
+ 59 O 0.01881 -0.04490 -0.05043
+ 60 O -0.01685 -0.04798 -0.00489
+ 61 O -0.12318 -0.03688 -0.23442
+ 62 O -0.12562 0.06991 0.20435
+ 63 O 0.22354 -0.09244 -0.02732
+ 64 O -0.05420 0.03976 -0.01386
+ 65 O 0.10602 -0.19243 0.13313
+ 66 O -0.21430 -0.12737 -0.01669
+ 67 O -0.01732 0.03529 -0.02056
+ 68 O 0.00098 0.05506 -0.03167
+ 69 O 0.03978 0.05481 0.01809
+ 70 O -0.06258 -0.05438 -0.03021
+ 71 O -0.01201 -0.24118 -0.09560
+ 72 O 0.04068 -0.04802 0.00868
+ 73 O -0.04400 -0.02685 -0.04456
+ 74 O 0.21430 0.12737 0.01669
+ 75 O -0.10602 0.19243 -0.13313
+ 76 O -0.22354 0.09244 0.02732
+ 77 O 0.12562 -0.06991 -0.20435
+ 78 O 0.12318 0.03688 0.23442
+ 79 O -0.01172 0.01126 0.00630
+ 80 O -0.04068 0.04802 -0.00868
+ 81 O 0.01201 0.24118 0.09560
+ 82 O -0.03978 -0.05481 -0.01809
+ 83 O -0.00098 -0.05506 0.03167
+ 84 O 0.01732 -0.03529 0.02056
+ 85 O -0.03281 -0.04483 0.01764
+ 86 O -0.11095 -0.14898 0.15734
+ 87 O 0.04400 0.02685 0.04456
+ 88 O -0.04238 0.03212 0.02386
+ 89 O 0.01685 0.04798 0.00489
+ 90 O -0.01881 0.04490 0.05043
+ 91 O 0.01172 -0.01126 -0.00630
+ 92 O 0.01654 -0.04234 -0.02332
+ 93 O 0.05420 -0.03976 0.01386
+ 94 O 0.06258 0.05438 0.03021
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ Mg O MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.306922 0.060104 7.818942 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.645237 -2.183608 7.131633 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.188535 5.280795 7.820473 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.431050 2.893009 7.092833 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.861903 0.140920 7.795404 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.713963 0.572620 6.384199 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.645223 -2.183467 7.131774 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000061 -1.736491 5.671357 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.007753 5.206650 7.797328 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.574029 5.648501 6.380423 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712049 2.899942 7.092026 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854694 3.328492 5.670549 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.420606 0.584207 6.375037 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.852207 1.009931 4.957195 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.716164 1.447879 3.551790 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136669 -1.762336 5.756366 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000089 -0.842386 2.750619 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.594534 5.702391 6.445790 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.001607 6.080313 4.968881 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.564140 6.517273 3.541746 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.281461 3.334252 5.673575 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.857074 4.190499 2.833409 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.988527 1.007478 4.965239 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.422779 1.444437 3.538104 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.829853 1.822360 2.061195 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136641 -0.868230 2.835628 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.491357 -0.421255 1.375210 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.140551 6.076872 4.955194 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.572180 6.514819 3.549790 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.003781 6.940543 2.131948 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.279081 4.196259 2.836436 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712338 4.624809 1.414959 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.998416 1.876250 2.126562 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.432140 2.318101 0.709657 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.781817 -0.421114 1.375352 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.138350 6.952131 2.122785 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.562484 7.383831 0.711581 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.855437 4.631742 1.414152 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.612921 2.243956 0.686511 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.731309 7.464647 0.688042 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280844 -0.141194 4.596915 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280839 7.672801 3.887882 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.419003 4.911048 4.599669 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136373 2.605647 3.899127 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856452 -0.148050 4.619103 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.837696 0.287588 3.196665 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856458 7.665945 3.910069 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.843230 8.097950 2.488360 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.269062 8.535721 1.069248 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.711986 4.919104 4.607858 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.988998 5.353672 3.192380 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.005384 2.613703 3.907316 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.693172 3.049524 2.484784 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.132748 3.472170 1.065259 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.715784 0.290064 3.196822 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.912730 0.767961 1.883268 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.838649 1.160633 0.355951 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.722402 8.101852 2.486404 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.801938 8.437099 1.130675 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.603241 6.294680 8.132959 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.854856 5.356337 3.188541 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.718725 5.777150 1.777164 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.986571 6.208699 0.360706 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570178 3.047232 2.491415 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000599 3.481475 1.064895 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.558167 1.310666 8.156845 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.290744 0.721985 1.777580 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.821145 1.230071 0.374026 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.226325 -0.912348 7.376309 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.414263 6.364117 8.151034 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.337116 6.756789 6.623716 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.708603 7.234687 5.310162 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424441 5.787319 1.772281 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.866219 6.214085 0.350139 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424985 4.043276 7.442089 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.562184 1.316052 8.146279 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.143112 1.747601 6.729821 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.569531 2.168413 5.318444 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.844675 -1.010970 7.437737 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.418843 -0.573199 6.018625 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.866358 6.802766 6.729404 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.413310 7.237163 5.310320 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.708361 4.052581 7.441726 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.268785 4.475227 6.022200 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000055 1.737432 6.734704 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.564612 2.171079 5.314605 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.701984 -0.577101 6.020581 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.854208 4.477519 6.015570 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:13:32 -473.930671 -2.39 -0.0000
+iter: 2 16:13:38 -473.927306 -3.34 -2.90 +0.0000
+iter: 3 16:13:45 -473.903509c -3.06 -2.92 +0.0000
+iter: 4 16:13:51 -473.902906c -4.13 -3.45 +0.0000
+iter: 5 16:13:57 -473.902768c -4.44 -3.46 +0.0000
+iter: 6 16:14:04 -473.901879c -4.38 -3.49 +0.0000
+iter: 7 16:14:10 -473.901696c -5.45 -3.80 +0.0000
+iter: 8 16:14:16 -473.901483c -5.75 -3.94 +0.0000
+iter: 9 16:14:23 -473.901476c -6.24 -4.45c +0.0000
+iter: 10 16:14:29 -473.901477c -6.37 -4.54c +0.0000
+iter: 11 16:14:36 -473.901470c -6.94 -4.61c +0.0000
+iter: 12 16:14:42 -473.901470c -8.07c -4.93c +0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +271.354566
+Potential: -54.302807
+External: +0.000000
+XC: -683.564147
+Entropy (-ST): -0.000000
+Local: -7.389082
+SIC: +0.000000
+--------------------------
+Free energy: -473.901470
+Extrapolated: -473.901470
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.66344 1.00000 -67.66344 1.00000
+ 1 -67.66255 1.00000 -67.66255 1.00000
+ 2 -67.66042 1.00000 -67.66042 1.00000
+ 3 -67.65962 1.00000 -67.65962 1.00000
+ 4 -67.62354 1.00000 -67.62354 1.00000
+ 5 -67.62346 1.00000 -67.62346 1.00000
+ 6 -67.62195 1.00000 -67.62195 1.00000
+ 7 -67.62192 1.00000 -67.62192 1.00000
+ 8 -67.59616 1.00000 -67.59616 1.00000
+ 9 -67.59603 1.00000 -67.59603 1.00000
+ 10 -67.59454 1.00000 -67.59454 1.00000
+ 11 -67.59451 1.00000 -67.59451 1.00000
+ 12 -67.58959 1.00000 -67.58959 1.00000
+ 13 -67.58951 1.00000 -67.58951 1.00000
+ 14 -67.58840 1.00000 -67.58840 1.00000
+ 15 -67.58839 1.00000 -67.58839 1.00000
+ 16 -67.58777 1.00000 -67.58777 1.00000
+ 17 -67.58776 1.00000 -67.58776 1.00000
+ 18 -67.58666 1.00000 -67.58666 1.00000
+ 19 -67.58662 1.00000 -67.58662 1.00000
+ 20 -67.58087 1.00000 -67.58087 1.00000
+ 21 -67.55022 1.00000 -67.55022 1.00000
+ 22 -67.54708 1.00000 -67.54708 1.00000
+ 23 -67.54707 1.00000 -67.54707 1.00000
+ 24 -67.52299 1.00000 -67.52299 1.00000
+ 25 -67.51443 1.00000 -67.51443 1.00000
+ 26 -67.51440 1.00000 -67.51440 1.00000
+ 27 -67.40942 1.00000 -67.40942 1.00000
+ 28 -67.40940 1.00000 -67.40940 1.00000
+ 29 -67.39977 1.00000 -67.39977 1.00000
+ 30 -67.39972 1.00000 -67.39972 1.00000
+ 31 -67.39778 1.00000 -67.39778 1.00000
+ 32 -67.39770 1.00000 -67.39770 1.00000
+ 33 -67.39689 1.00000 -67.39689 1.00000
+ 34 -67.39687 1.00000 -67.39687 1.00000
+ 35 -67.37583 1.00000 -67.37583 1.00000
+ 36 -67.37558 1.00000 -67.37558 1.00000
+ 37 -67.37374 1.00000 -67.37374 1.00000
+ 38 -67.37341 1.00000 -67.37341 1.00000
+ 39 -67.36718 1.00000 -67.36718 1.00000
+ 40 -67.36707 1.00000 -67.36707 1.00000
+ 41 -67.26665 1.00000 -67.26665 1.00000
+ 42 -67.26663 1.00000 -67.26663 1.00000
+ 43 -67.26663 1.00000 -67.26663 1.00000
+ 44 -67.26660 1.00000 -67.26660 1.00000
+ 45 -67.24776 1.00000 -67.24776 1.00000
+ 46 -67.24776 1.00000 -67.24776 1.00000
+ 47 -34.46826 1.00000 -34.46826 1.00000
+ 48 -34.45591 1.00000 -34.45591 1.00000
+ 49 -34.45115 1.00000 -34.45115 1.00000
+ 50 -34.44832 1.00000 -34.44832 1.00000
+ 51 -34.44700 1.00000 -34.44700 1.00000
+ 52 -34.44519 1.00000 -34.44519 1.00000
+ 53 -34.44262 1.00000 -34.44262 1.00000
+ 54 -34.44085 1.00000 -34.44085 1.00000
+ 55 -34.43911 1.00000 -34.43911 1.00000
+ 56 -34.43777 1.00000 -34.43777 1.00000
+ 57 -34.43020 1.00000 -34.43020 1.00000
+ 58 -34.42355 1.00000 -34.42355 1.00000
+ 59 -34.41376 1.00000 -34.41376 1.00000
+ 60 -34.41012 1.00000 -34.41012 1.00000
+ 61 -34.40862 1.00000 -34.40862 1.00000
+ 62 -34.40790 1.00000 -34.40790 1.00000
+ 63 -34.40495 1.00000 -34.40495 1.00000
+ 64 -34.40438 1.00000 -34.40438 1.00000
+ 65 -34.40360 1.00000 -34.40360 1.00000
+ 66 -34.39937 1.00000 -34.39937 1.00000
+ 67 -34.39898 1.00000 -34.39898 1.00000
+ 68 -34.39834 1.00000 -34.39834 1.00000
+ 69 -34.39673 1.00000 -34.39673 1.00000
+ 70 -34.39521 1.00000 -34.39521 1.00000
+ 71 -34.38898 1.00000 -34.38898 1.00000
+ 72 -34.38621 1.00000 -34.38621 1.00000
+ 73 -34.38391 1.00000 -34.38391 1.00000
+ 74 -34.38321 1.00000 -34.38321 1.00000
+ 75 -34.38156 1.00000 -34.38156 1.00000
+ 76 -34.37907 1.00000 -34.37907 1.00000
+ 77 -34.37735 1.00000 -34.37735 1.00000
+ 78 -34.37690 1.00000 -34.37690 1.00000
+ 79 -34.37600 1.00000 -34.37600 1.00000
+ 80 -34.37260 1.00000 -34.37260 1.00000
+ 81 -34.37241 1.00000 -34.37241 1.00000
+ 82 -34.37217 1.00000 -34.37217 1.00000
+ 83 -34.37152 1.00000 -34.37152 1.00000
+ 84 -34.37049 1.00000 -34.37049 1.00000
+ 85 -34.36990 1.00000 -34.36990 1.00000
+ 86 -34.36939 1.00000 -34.36939 1.00000
+ 87 -34.36659 1.00000 -34.36659 1.00000
+ 88 -34.36619 1.00000 -34.36619 1.00000
+ 89 -34.36559 1.00000 -34.36559 1.00000
+ 90 -34.36552 1.00000 -34.36552 1.00000
+ 91 -34.36273 1.00000 -34.36273 1.00000
+ 92 -34.36247 1.00000 -34.36247 1.00000
+ 93 -34.36181 1.00000 -34.36181 1.00000
+ 94 -34.36142 1.00000 -34.36142 1.00000
+ 95 -34.36130 1.00000 -34.36130 1.00000
+ 96 -34.36120 1.00000 -34.36120 1.00000
+ 97 -34.36013 1.00000 -34.36013 1.00000
+ 98 -34.35933 1.00000 -34.35933 1.00000
+ 99 -34.35832 1.00000 -34.35832 1.00000
+ 100 -34.35829 1.00000 -34.35829 1.00000
+ 101 -34.35762 1.00000 -34.35762 1.00000
+ 102 -34.35682 1.00000 -34.35682 1.00000
+ 103 -34.35381 1.00000 -34.35381 1.00000
+ 104 -34.35375 1.00000 -34.35375 1.00000
+ 105 -34.35080 1.00000 -34.35080 1.00000
+ 106 -34.34862 1.00000 -34.34862 1.00000
+ 107 -34.34802 1.00000 -34.34802 1.00000
+ 108 -34.34534 1.00000 -34.34534 1.00000
+ 109 -34.34464 1.00000 -34.34464 1.00000
+ 110 -34.32647 1.00000 -34.32647 1.00000
+ 111 -34.32157 1.00000 -34.32157 1.00000
+ 112 -34.31826 1.00000 -34.31826 1.00000
+ 113 -34.31809 1.00000 -34.31809 1.00000
+ 114 -34.31778 1.00000 -34.31778 1.00000
+ 115 -34.31774 1.00000 -34.31774 1.00000
+ 116 -34.31437 1.00000 -34.31437 1.00000
+ 117 -34.31420 1.00000 -34.31420 1.00000
+ 118 -34.31292 1.00000 -34.31292 1.00000
+ 119 -34.30073 1.00000 -34.30073 1.00000
+ 120 -34.29721 1.00000 -34.29721 1.00000
+ 121 -34.29721 1.00000 -34.29721 1.00000
+ 122 -34.29305 1.00000 -34.29305 1.00000
+ 123 -34.29186 1.00000 -34.29186 1.00000
+ 124 -34.28990 1.00000 -34.28990 1.00000
+ 125 -34.28833 1.00000 -34.28833 1.00000
+ 126 -34.28816 1.00000 -34.28816 1.00000
+ 127 -34.28744 1.00000 -34.28744 1.00000
+ 128 -34.22000 1.00000 -34.22000 1.00000
+ 129 -34.21572 1.00000 -34.21572 1.00000
+ 130 -34.20234 1.00000 -34.20234 1.00000
+ 131 -34.19732 1.00000 -34.19732 1.00000
+ 132 -34.19685 1.00000 -34.19685 1.00000
+ 133 -34.19476 1.00000 -34.19476 1.00000
+ 134 -34.18844 1.00000 -34.18844 1.00000
+ 135 -34.18444 1.00000 -34.18444 1.00000
+ 136 -34.18443 1.00000 -34.18443 1.00000
+ 137 -34.18135 1.00000 -34.18135 1.00000
+ 138 -34.18050 1.00000 -34.18050 1.00000
+ 139 -34.17991 1.00000 -34.17991 1.00000
+ 140 -34.17447 1.00000 -34.17447 1.00000
+ 141 -34.17444 1.00000 -34.17444 1.00000
+ 142 -34.17236 1.00000 -34.17236 1.00000
+ 143 -34.17197 1.00000 -34.17197 1.00000
+ 144 -34.17161 1.00000 -34.17161 1.00000
+ 145 -34.17057 1.00000 -34.17057 1.00000
+ 146 -34.17009 1.00000 -34.17009 1.00000
+ 147 -34.16923 1.00000 -34.16923 1.00000
+ 148 -34.16570 1.00000 -34.16570 1.00000
+ 149 -34.16530 1.00000 -34.16530 1.00000
+ 150 -34.16310 1.00000 -34.16310 1.00000
+ 151 -34.16199 1.00000 -34.16199 1.00000
+ 152 -34.16036 1.00000 -34.16036 1.00000
+ 153 -34.15708 1.00000 -34.15708 1.00000
+ 154 -34.15674 1.00000 -34.15674 1.00000
+ 155 -34.15206 1.00000 -34.15206 1.00000
+ 156 -34.15058 1.00000 -34.15058 1.00000
+ 157 -34.14513 1.00000 -34.14513 1.00000
+ 158 -34.14299 1.00000 -34.14299 1.00000
+ 159 -34.14147 1.00000 -34.14147 1.00000
+ 160 -34.14082 1.00000 -34.14082 1.00000
+ 161 -34.13958 1.00000 -34.13958 1.00000
+ 162 -34.13833 1.00000 -34.13833 1.00000
+ 163 -34.13761 1.00000 -34.13761 1.00000
+ 164 -34.12832 1.00000 -34.12832 1.00000
+ 165 -34.12798 1.00000 -34.12798 1.00000
+ 166 -34.12465 1.00000 -34.12465 1.00000
+ 167 -34.12427 1.00000 -34.12427 1.00000
+ 168 -34.12283 1.00000 -34.12283 1.00000
+ 169 -34.12014 1.00000 -34.12014 1.00000
+ 170 -34.05295 1.00000 -34.05295 1.00000
+ 171 -34.05181 1.00000 -34.05181 1.00000
+ 172 -34.05162 1.00000 -34.05162 1.00000
+ 173 -34.05125 1.00000 -34.05125 1.00000
+ 174 -34.05098 1.00000 -34.05098 1.00000
+ 175 -34.05094 1.00000 -34.05094 1.00000
+ 176 -34.05093 1.00000 -34.05093 1.00000
+ 177 -34.05021 1.00000 -34.05021 1.00000
+ 178 -34.03356 1.00000 -34.03356 1.00000
+ 179 -34.03266 1.00000 -34.03266 1.00000
+ 180 -34.03254 1.00000 -34.03254 1.00000
+ 181 -34.03206 1.00000 -34.03206 1.00000
+ 182 -34.02199 1.00000 -34.02199 1.00000
+ 183 -34.02080 1.00000 -34.02080 1.00000
+ 184 -34.02021 1.00000 -34.02021 1.00000
+ 185 -34.01933 1.00000 -34.01933 1.00000
+ 186 -34.00198 1.00000 -34.00198 1.00000
+ 187 -34.00194 1.00000 -34.00194 1.00000
+ 188 -12.68940 1.00000 -12.68940 1.00000
+ 189 -12.10439 1.00000 -12.10439 1.00000
+ 190 -12.06557 1.00000 -12.06557 1.00000
+ 191 -12.04225 1.00000 -12.04225 1.00000
+ 192 -12.03481 1.00000 -12.03481 1.00000
+ 193 -12.00506 1.00000 -12.00506 1.00000
+ 194 -11.96999 1.00000 -11.96999 1.00000
+ 195 -11.93366 1.00000 -11.93366 1.00000
+ 196 -11.89673 1.00000 -11.89673 1.00000
+ 197 -11.84235 1.00000 -11.84235 1.00000
+ 198 -11.78274 1.00000 -11.78274 1.00000
+ 199 -11.77159 1.00000 -11.77159 1.00000
+ 200 -11.68321 1.00000 -11.68321 1.00000
+ 201 -11.61771 1.00000 -11.61771 1.00000
+ 202 -11.58867 1.00000 -11.58867 1.00000
+ 203 -11.56939 1.00000 -11.56939 1.00000
+ 204 -11.53522 1.00000 -11.53522 1.00000
+ 205 -11.49536 1.00000 -11.49536 1.00000
+ 206 -11.43877 1.00000 -11.43877 1.00000
+ 207 -11.43359 1.00000 -11.43359 1.00000
+ 208 -11.40579 1.00000 -11.40579 1.00000
+ 209 -11.39261 1.00000 -11.39261 1.00000
+ 210 -11.38764 1.00000 -11.38764 1.00000
+ 211 -11.38315 1.00000 -11.38315 1.00000
+ 212 -11.32118 1.00000 -11.32118 1.00000
+ 213 -11.30579 1.00000 -11.30579 1.00000
+ 214 -11.28728 1.00000 -11.28728 1.00000
+ 215 -11.27724 1.00000 -11.27724 1.00000
+ 216 -11.27201 1.00000 -11.27201 1.00000
+ 217 -11.25540 1.00000 -11.25540 1.00000
+ 218 -11.25446 1.00000 -11.25446 1.00000
+ 219 -11.23558 1.00000 -11.23558 1.00000
+ 220 -11.23410 1.00000 -11.23410 1.00000
+ 221 -11.23315 1.00000 -11.23315 1.00000
+ 222 -11.21216 1.00000 -11.21216 1.00000
+ 223 -11.20311 1.00000 -11.20311 1.00000
+ 224 -11.19633 1.00000 -11.19633 1.00000
+ 225 -11.15959 1.00000 -11.15959 1.00000
+ 226 -11.15731 1.00000 -11.15731 1.00000
+ 227 -11.15486 1.00000 -11.15486 1.00000
+ 228 -11.11822 1.00000 -11.11822 1.00000
+ 229 -11.10958 1.00000 -11.10958 1.00000
+ 230 -10.87446 1.00000 -10.87446 1.00000
+ 231 -10.72663 1.00000 -10.72663 1.00000
+ 232 -10.70907 1.00000 -10.70907 1.00000
+ 233 -10.69924 1.00000 -10.69924 1.00000
+ 234 -10.65344 1.00000 -10.65344 1.00000
+ 235 -10.65177 1.00000 -10.65177 1.00000
+ 236 0.16814 1.00000 0.16814 1.00000
+ 237 0.16837 1.00000 0.16837 1.00000
+ 238 0.17115 1.00000 0.17115 1.00000
+ 239 0.27997 1.00000 0.27997 1.00000
+ 240 0.71017 1.00000 0.71017 1.00000
+ 241 0.71393 1.00000 0.71393 1.00000
+ 242 0.71516 1.00000 0.71516 1.00000
+ 243 1.02112 1.00000 1.02112 1.00000
+ 244 1.02161 1.00000 1.02161 1.00000
+ 245 1.02485 1.00000 1.02485 1.00000
+ 246 1.02500 1.00000 1.02500 1.00000
+ 247 1.08089 1.00000 1.08089 1.00000
+ 248 1.13593 1.00000 1.13593 1.00000
+ 249 1.16614 1.00000 1.16614 1.00000
+ 250 1.19209 1.00000 1.19209 1.00000
+ 251 1.20115 1.00000 1.20115 1.00000
+ 252 1.23948 1.00000 1.23948 1.00000
+ 253 1.24864 1.00000 1.24864 1.00000
+ 254 1.26793 1.00000 1.26793 1.00000
+ 255 1.28057 1.00000 1.28057 1.00000
+ 256 1.28642 1.00000 1.28642 1.00000
+ 257 1.31697 1.00000 1.31697 1.00000
+ 258 1.32722 1.00000 1.32722 1.00000
+ 259 1.34032 1.00000 1.34032 1.00000
+ 260 1.36480 1.00000 1.36480 1.00000
+ 261 1.36550 1.00000 1.36550 1.00000
+ 262 1.38588 1.00000 1.38588 1.00000
+ 263 1.39799 1.00000 1.39799 1.00000
+ 264 1.43702 1.00000 1.43702 1.00000
+ 265 1.52320 1.00000 1.52320 1.00000
+ 266 1.52378 1.00000 1.52378 1.00000
+ 267 1.56260 1.00000 1.56260 1.00000
+ 268 1.57941 1.00000 1.57941 1.00000
+ 269 1.62137 1.00000 1.62137 1.00000
+ 270 1.72358 1.00000 1.72358 1.00000
+ 271 1.75020 1.00000 1.75020 1.00000
+ 272 1.80042 1.00000 1.80042 1.00000
+ 273 1.80582 1.00000 1.80582 1.00000
+ 274 1.84527 1.00000 1.84527 1.00000
+ 275 1.93433 1.00000 1.93433 1.00000
+ 276 1.95682 1.00000 1.95682 1.00000
+ 277 2.05061 1.00000 2.05061 1.00000
+ 278 2.07666 1.00000 2.07666 1.00000
+ 279 2.10456 1.00000 2.10456 1.00000
+ 280 2.14773 1.00000 2.14773 1.00000
+ 281 2.18751 1.00000 2.18751 1.00000
+ 282 2.19480 1.00000 2.19480 1.00000
+ 283 2.22715 1.00000 2.22715 1.00000
+ 284 2.24293 1.00000 2.24293 1.00000
+ 285 2.24425 1.00000 2.24425 1.00000
+ 286 2.28601 1.00000 2.28601 1.00000
+ 287 2.32373 1.00000 2.32373 1.00000
+ 288 2.35459 1.00000 2.35459 1.00000
+ 289 2.41496 1.00000 2.41496 1.00000
+ 290 2.45634 1.00000 2.45634 1.00000
+ 291 2.55574 1.00000 2.55574 1.00000
+ 292 2.61864 1.00000 2.61864 1.00000
+ 293 2.65500 1.00000 2.65500 1.00000
+ 294 2.67052 1.00000 2.67052 1.00000
+ 295 2.67782 1.00000 2.67782 1.00000
+ 296 2.82861 1.00000 2.82861 1.00000
+ 297 2.88910 1.00000 2.88910 1.00000
+ 298 2.98660 1.00000 2.98660 1.00000
+ 299 3.00560 1.00000 3.00560 1.00000
+ 300 3.01892 1.00000 3.01892 1.00000
+ 301 3.03130 1.00000 3.03130 1.00000
+ 302 3.04254 1.00000 3.04254 1.00000
+ 303 3.04491 1.00000 3.04491 1.00000
+ 304 3.08138 1.00000 3.08138 1.00000
+ 305 3.19012 1.00000 3.19012 1.00000
+ 306 3.22753 1.00000 3.22753 1.00000
+ 307 3.49200 1.00000 3.49200 1.00000
+ 308 3.50409 1.00000 3.50409 1.00000
+ 309 3.53791 1.00000 3.53791 1.00000
+ 310 3.53967 1.00000 3.53967 1.00000
+ 311 3.56863 1.00000 3.56863 1.00000
+ 312 3.58154 1.00000 3.58154 1.00000
+ 313 3.58608 1.00000 3.58608 1.00000
+ 314 3.59998 1.00000 3.59998 1.00000
+ 315 3.60211 1.00000 3.60211 1.00000
+ 316 3.62860 1.00000 3.62860 1.00000
+ 317 3.63178 1.00000 3.63178 1.00000
+ 318 3.67373 1.00000 3.67373 1.00000
+ 319 3.67732 1.00000 3.67732 1.00000
+ 320 3.69781 1.00000 3.69781 1.00000
+ 321 3.70761 1.00000 3.70761 1.00000
+ 322 3.72051 1.00000 3.72051 1.00000
+ 323 3.72328 1.00000 3.72328 1.00000
+ 324 3.76198 1.00000 3.76198 1.00000
+ 325 3.77793 1.00000 3.77793 1.00000
+ 326 3.81815 1.00000 3.81815 1.00000
+ 327 3.82175 1.00000 3.82175 1.00000
+ 328 3.84562 1.00000 3.84562 1.00000
+ 329 3.85251 1.00000 3.85251 1.00000
+ 330 3.88371 1.00000 3.88371 1.00000
+ 331 3.89347 1.00000 3.89347 1.00000
+ 332 3.90322 1.00000 3.90322 1.00000
+ 333 3.90737 1.00000 3.90737 1.00000
+ 334 3.90808 1.00000 3.90808 1.00000
+ 335 3.91888 1.00000 3.91888 1.00000
+ 336 3.95210 1.00000 3.95210 1.00000
+ 337 3.95270 1.00000 3.95270 1.00000
+ 338 3.97315 1.00000 3.97315 1.00000
+ 339 3.97465 1.00000 3.97465 1.00000
+ 340 3.99397 1.00000 3.99397 1.00000
+ 341 3.99686 1.00000 3.99686 1.00000
+ 342 4.01012 1.00000 4.01012 1.00000
+ 343 4.05963 1.00000 4.05963 1.00000
+ 344 4.06001 1.00000 4.06001 1.00000
+ 345 4.10474 1.00000 4.10474 1.00000
+ 346 4.10614 1.00000 4.10614 1.00000
+ 347 4.11869 1.00000 4.11869 1.00000
+ 348 4.14102 1.00000 4.14102 1.00000
+ 349 4.15444 1.00000 4.15444 1.00000
+ 350 4.16006 1.00000 4.16006 1.00000
+ 351 4.17356 1.00000 4.17356 1.00000
+ 352 4.17656 1.00000 4.17656 1.00000
+ 353 4.19568 1.00000 4.19568 1.00000
+ 354 4.24831 1.00000 4.24831 1.00000
+ 355 4.24966 1.00000 4.24966 1.00000
+ 356 4.25351 1.00000 4.25351 1.00000
+ 357 4.25872 1.00000 4.25872 1.00000
+ 358 4.29515 1.00000 4.29515 1.00000
+ 359 4.35042 1.00000 4.35042 1.00000
+ 360 4.35109 1.00000 4.35109 1.00000
+ 361 4.35518 1.00000 4.35518 1.00000
+ 362 4.36540 1.00000 4.36540 1.00000
+ 363 4.41145 1.00000 4.41145 1.00000
+ 364 4.41224 1.00000 4.41224 1.00000
+ 365 4.42288 1.00000 4.42288 1.00000
+ 366 4.49500 1.00000 4.49500 1.00000
+ 367 4.52355 1.00000 4.52355 1.00000
+ 368 4.54193 1.00000 4.54193 1.00000
+ 369 4.56783 1.00000 4.56783 1.00000
+ 370 4.61005 1.00000 4.61005 1.00000
+ 371 4.62802 1.00000 4.62802 1.00000
+ 372 4.64150 1.00000 4.64150 1.00000
+ 373 4.66291 1.00000 4.66291 1.00000
+ 374 4.68264 1.00000 4.68264 1.00000
+ 375 5.01425 1.00000 5.01425 1.00000
+ 376 5.04708 1.00000 5.04708 1.00000
+ 377 5.05540 1.00000 5.05540 1.00000
+ 378 5.05695 1.00000 5.05695 1.00000
+ 379 5.07152 1.00000 5.07152 1.00000
+ 380 9.68415 0.00000 9.68415 0.00000
+ 381 12.08744 0.00000 12.08744 0.00000
+ 382 12.12795 0.00000 12.12795 0.00000
+ 383 12.70507 0.00000 12.70507 0.00000
+ 384 12.70516 0.00000 12.70516 0.00000
+ 385 12.78453 0.00000 12.78453 0.00000
+ 386 12.81547 0.00000 12.81547 0.00000
+ 387 12.83635 0.00000 12.83635 0.00000
+ 388 12.83844 0.00000 12.83844 0.00000
+ 389 12.90576 0.00000 12.90576 0.00000
+ 390 12.93442 0.00000 12.93442 0.00000
+ 391 12.95065 0.00000 12.95065 0.00000
+ 392 13.01301 0.00000 13.01301 0.00000
+ 393 13.28732 0.00000 13.28732 0.00000
+ 394 13.35518 0.00000 13.35518 0.00000
+ 395 13.37054 0.00000 13.37054 0.00000
+ 396 13.48658 0.00000 13.48658 0.00000
+ 397 14.06348 0.00000 14.06348 0.00000
+ 398 14.10664 0.00000 14.10664 0.00000
+ 399 14.12676 0.00000 14.12676 0.00000
+ 400 14.14517 0.00000 14.14517 0.00000
+ 401 14.15533 0.00000 14.15533 0.00000
+ 402 14.16372 0.00000 14.16372 0.00000
+ 403 14.24806 0.00000 14.24806 0.00000
+ 404 14.70292 0.00000 14.70292 0.00000
+ 405 14.72759 0.00000 14.72759 0.00000
+ 406 14.73834 0.00000 14.73834 0.00000
+ 407 14.75502 0.00000 14.75502 0.00000
+ 408 14.75580 0.00000 14.75580 0.00000
+ 409 14.77855 0.00000 14.77855 0.00000
+ 410 14.95165 0.00000 14.95165 0.00000
+ 411 14.96889 0.00000 14.96889 0.00000
+ 412 15.06701 0.00000 15.06701 0.00000
+ 413 15.08547 0.00000 15.08547 0.00000
+ 414 15.11144 0.00000 15.11144 0.00000
+ 415 15.11638 0.00000 15.11638 0.00000
+ 416 15.14066 0.00000 15.14066 0.00000
+ 417 15.37422 0.00000 15.37422 0.00000
+ 418 15.38906 0.00000 15.38906 0.00000
+ 419 15.43354 0.00000 15.43354 0.00000
+ 420 15.46580 0.00000 15.46580 0.00000
+ 421 15.47849 0.00000 15.47849 0.00000
+ 422 15.50809 0.00000 15.50809 0.00000
+ 423 15.54064 0.00000 15.54064 0.00000
+ 424 15.59370 0.00000 15.59370 0.00000
+ 425 15.59743 0.00000 15.59743 0.00000
+ 426 15.64614 0.00000 15.64614 0.00000
+ 427 15.67618 0.00000 15.67618 0.00000
+ 428 15.69046 0.00000 15.69046 0.00000
+ 429 15.70216 0.00000 15.70216 0.00000
+ 430 15.75066 0.00000 15.75066 0.00000
+ 431 16.08643 0.00000 16.08643 0.00000
+ 432 16.11027 0.00000 16.11027 0.00000
+ 433 16.15701 0.00000 16.15701 0.00000
+ 434 16.19765 0.00000 16.19765 0.00000
+ 435 16.21382 0.00000 16.21382 0.00000
+ 436 16.22080 0.00000 16.22080 0.00000
+ 437 16.26802 0.00000 16.26802 0.00000
+ 438 16.28265 0.00000 16.28265 0.00000
+ 439 16.49978 0.00000 16.49978 0.00000
+ 440 16.51787 0.00000 16.51787 0.00000
+ 441 16.54718 0.00000 16.54718 0.00000
+ 442 16.58752 0.00000 16.58752 0.00000
+ 443 16.59648 0.00000 16.59648 0.00000
+ 444 16.63395 0.00000 16.63395 0.00000
+ 445 16.66674 0.00000 16.66674 0.00000
+ 446 16.67671 0.00000 16.67671 0.00000
+ 447 16.68397 0.00000 16.68397 0.00000
+ 448 16.70125 0.00000 16.70125 0.00000
+ 449 16.73068 0.00000 16.73068 0.00000
+ 450 16.75027 0.00000 16.75027 0.00000
+ 451 16.79283 0.00000 16.79283 0.00000
+ 452 16.84450 0.00000 16.84450 0.00000
+ 453 17.02551 0.00000 17.02551 0.00000
+ 454 17.04203 0.00000 17.04203 0.00000
+ 455 17.05844 0.00000 17.05844 0.00000
+ 456 17.07711 0.00000 17.07711 0.00000
+ 457 17.11177 0.00000 17.11177 0.00000
+ 458 17.13899 0.00000 17.13899 0.00000
+ 459 17.27394 0.00000 17.27394 0.00000
+
+Fermi level: 7.45581
+
+Gap: 4.613 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00660 0.02433 -0.02742
+ 1 Mg 0.06140 0.01038 -0.03389
+ 2 Mg 0.03217 -0.01777 0.00601
+ 3 Mg -0.07391 -0.01249 0.04080
+ 4 Mg 0.09284 -0.09011 -0.03417
+ 5 Mg -0.03464 -0.12039 0.04083
+ 6 Mg -0.05288 0.01333 -0.02447
+ 7 Mg 0.00364 0.00062 -0.00201
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.08165 -0.00787 0.00083
+ 10 Mg -0.08165 0.10073 0.02338
+ 11 Mg 0.02910 0.08412 0.05568
+ 12 Mg 0.04725 0.00799 -0.02608
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.04151 0.05359 -0.05879
+ 15 Mg -0.03875 -0.07301 -0.09487
+ 16 Mg -0.04351 -0.01329 0.06827
+ 17 Mg 0.00280 0.02274 -0.05521
+ 18 Mg 0.00000 0.00000 -0.00000
+ 19 Mg -0.00280 -0.02274 0.05521
+ 20 Mg -0.00714 -0.00263 -0.01374
+ 21 Mg 0.04068 0.07333 0.09381
+ 22 Mg 0.05187 0.11457 -0.04571
+ 23 Mg 0.01023 0.08093 0.06610
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.01023 -0.08093 -0.06610
+ 26 Mg -0.05187 -0.11457 0.04571
+ 27 Mg -0.04068 -0.07333 -0.09381
+ 28 Mg 0.00714 0.00263 0.01374
+ 29 Mg -0.00364 -0.00062 0.00201
+ 30 Mg 0.05288 -0.01333 0.02447
+ 31 Mg 0.04351 0.01329 -0.06827
+ 32 Mg 0.03875 0.07301 0.09487
+ 33 Mg 0.04151 -0.05359 0.05879
+ 34 Mg -0.04725 -0.00799 0.02608
+ 35 Mg -0.02910 -0.08412 -0.05568
+ 36 Mg 0.00000 -0.00000 -0.00000
+ 37 Mg 0.08165 -0.10073 -0.02338
+ 38 Mg 0.08165 0.00787 -0.00083
+ 39 Mg -0.06140 -0.01038 0.03389
+ 40 Mg -0.00000 0.00000 0.00000
+ 41 Mg 0.03464 0.12039 -0.04083
+ 42 Mg -0.09284 0.09011 0.03417
+ 43 Mg 0.07391 0.01249 -0.04080
+ 44 Mg -0.00000 0.00000 0.00000
+ 45 Mg -0.03217 0.01777 -0.00601
+ 46 Mg -0.00660 -0.02433 0.02742
+ 47 O -0.02647 0.05921 -0.03991
+ 48 O 0.02623 -0.03457 -0.06719
+ 49 O 0.00055 -0.05201 -0.06276
+ 50 O 0.00682 0.04262 -0.00458
+ 51 O -0.02623 0.03457 0.06719
+ 52 O -0.03473 0.03257 0.06715
+ 53 O 0.02647 -0.05921 0.03991
+ 54 O 0.03217 0.00753 -0.05590
+ 55 O -0.06471 -0.04938 -0.01225
+ 56 O -0.00682 -0.04262 0.00458
+ 57 O 0.00465 -0.03714 -0.04427
+ 58 O -0.00055 0.05201 0.06276
+ 59 O -0.05772 0.05711 0.05967
+ 60 O 0.02956 0.04292 0.02538
+ 61 O -0.03900 0.03006 -0.06145
+ 62 O -0.03342 0.04109 0.06006
+ 63 O 0.06429 0.00877 0.00266
+ 64 O 0.03483 -0.05780 0.03529
+ 65 O 0.02431 -0.06356 0.02458
+ 66 O -0.05602 -0.05621 -0.01068
+ 67 O 0.01887 -0.04475 0.02048
+ 68 O 0.00110 -0.07557 0.03955
+ 69 O -0.06379 -0.07765 0.00741
+ 70 O 0.03906 0.05871 0.04089
+ 71 O 0.00922 -0.05470 -0.00005
+ 72 O -0.05136 0.06708 -0.01180
+ 73 O 0.05999 0.04915 0.01959
+ 74 O 0.05602 0.05621 0.01068
+ 75 O -0.02431 0.06356 -0.02458
+ 76 O -0.06429 -0.00877 -0.00266
+ 77 O 0.03342 -0.04109 -0.06006
+ 78 O 0.03900 -0.03006 0.06145
+ 79 O 0.01801 -0.03842 -0.00913
+ 80 O 0.05136 -0.06708 0.01180
+ 81 O -0.00922 0.05470 0.00005
+ 82 O 0.06379 0.07765 -0.00741
+ 83 O -0.00110 0.07557 -0.03955
+ 84 O -0.01887 0.04475 -0.02048
+ 85 O 0.06471 0.04938 0.01225
+ 86 O -0.03217 -0.00753 0.05590
+ 87 O -0.05999 -0.04915 -0.01959
+ 88 O 0.03473 -0.03257 -0.06715
+ 89 O -0.02956 -0.04292 -0.02538
+ 90 O 0.05772 -0.05711 -0.05967
+ 91 O -0.01801 0.03842 0.00913
+ 92 O -0.00465 0.03714 0.04427
+ 93 O -0.03483 0.05780 -0.03529
+ 94 O -0.03906 -0.05871 -0.04089
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ Mg O MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.307173 0.059194 7.818829 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.645445 -2.183643 7.131748 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.188797 5.281617 7.820870 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.432317 2.892794 7.093532 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.863220 0.140118 7.794580 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.714083 0.571185 6.385168 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.645560 -2.183470 7.132067 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000032 -1.736486 5.671341 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.012686 5.203978 7.796574 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.575254 5.649708 6.380197 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711798 2.901154 7.092759 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854170 3.328581 5.670259 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.418141 0.588399 6.371855 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.851150 1.009187 4.956126 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718683 1.449291 3.556659 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136743 -1.762384 5.756803 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000163 -0.842338 2.750182 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.594820 5.703236 6.446566 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.001775 6.080908 4.970441 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.563003 6.518490 3.541215 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.281887 3.335578 5.673935 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.857500 4.189173 2.833050 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.987389 1.006261 4.965770 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.422612 1.443843 3.536544 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.829567 1.821515 2.060419 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136612 -0.868235 2.835644 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.491020 -0.421251 1.374918 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.143070 6.075460 4.950326 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.573237 6.515564 3.550859 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.006246 6.936352 2.135129 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.278556 4.196170 2.836725 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712589 4.623597 1.414226 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.999641 1.875043 2.126788 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.437073 2.320773 0.710411 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.782025 -0.421079 1.375237 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.138469 6.953566 2.121817 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.561167 7.384633 0.712405 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.856704 4.631956 1.413453 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.613184 2.243133 0.686114 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.731560 7.465556 0.688156 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280402 -0.140735 4.596584 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.281309 7.672545 3.887316 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.418747 4.910533 4.599329 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136391 2.606138 3.899104 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856922 -0.147794 4.619669 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.837407 0.287732 3.197536 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856016 7.665486 3.910401 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.844655 8.099374 2.486181 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.268232 8.535387 1.068994 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712005 4.918613 4.607880 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.988875 5.353518 3.191956 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.005640 2.614217 3.907656 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.692330 3.050098 2.485245 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.132998 3.472346 1.065613 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.714119 0.290162 3.193837 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.915149 0.769814 1.887546 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.841527 1.159936 0.355754 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.722572 8.101347 2.486885 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.799863 8.433020 1.133186 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.598958 6.291695 8.132381 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.854966 5.356022 3.188645 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.718789 5.776378 1.777526 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.985914 6.207872 0.361072 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570202 3.047708 2.491883 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000584 3.478549 1.064025 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.557640 1.311338 8.156810 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.291383 0.722428 1.777535 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.825428 1.233056 0.374604 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.224249 -0.908269 7.373799 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.417140 6.364814 8.151231 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.339536 6.754937 6.619438 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.710267 7.234589 5.313148 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424594 5.786857 1.772209 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.866747 6.213413 0.350175 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424971 4.046201 7.442959 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.561528 1.316879 8.145912 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.143175 1.748373 6.729459 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.569420 2.168729 5.318340 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.843845 -1.010636 7.437991 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.420269 -0.574624 6.020803 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.866996 6.802323 6.729450 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.413021 7.237018 5.309448 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.708611 4.052405 7.441372 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.267944 4.474653 6.021740 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000207 1.737894 6.734776 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.564488 2.171233 5.315029 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.701815 -0.576596 6.020100 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.854185 4.477043 6.015101 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:14:54 -473.911464 -3.95 +0.0000
+iter: 2 16:15:01 -473.911468 -4.88 -3.78 +0.0000
+iter: 3 16:15:07 -473.911145c -4.83 -3.80 +0.0000
+iter: 4 16:15:13 -473.911129c -5.86 -4.21c +0.0000
+iter: 5 16:15:19 -473.911103c -6.10 -4.22c +0.0000
+iter: 6 16:15:25 -473.911092c -6.45 -4.33c +0.0000
+iter: 7 16:15:31 -473.911089c -7.64c -4.67c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +271.742331
+Potential: -54.614520
+External: +0.000000
+XC: -683.646899
+Entropy (-ST): -0.000000
+Local: -7.392001
+SIC: +0.000000
+--------------------------
+Free energy: -473.911089
+Extrapolated: -473.911089
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.65621 1.00000 -67.65621 1.00000
+ 1 -67.65531 1.00000 -67.65531 1.00000
+ 2 -67.65323 1.00000 -67.65323 1.00000
+ 3 -67.65241 1.00000 -67.65241 1.00000
+ 4 -67.62201 1.00000 -67.62201 1.00000
+ 5 -67.62194 1.00000 -67.62194 1.00000
+ 6 -67.62043 1.00000 -67.62043 1.00000
+ 7 -67.62040 1.00000 -67.62040 1.00000
+ 8 -67.59884 1.00000 -67.59884 1.00000
+ 9 -67.59873 1.00000 -67.59873 1.00000
+ 10 -67.59725 1.00000 -67.59725 1.00000
+ 11 -67.59721 1.00000 -67.59721 1.00000
+ 12 -67.59155 1.00000 -67.59155 1.00000
+ 13 -67.59147 1.00000 -67.59147 1.00000
+ 14 -67.59051 1.00000 -67.59051 1.00000
+ 15 -67.59051 1.00000 -67.59051 1.00000
+ 16 -67.58941 1.00000 -67.58941 1.00000
+ 17 -67.58939 1.00000 -67.58939 1.00000
+ 18 -67.58844 1.00000 -67.58844 1.00000
+ 19 -67.58842 1.00000 -67.58842 1.00000
+ 20 -67.58531 1.00000 -67.58531 1.00000
+ 21 -67.54141 1.00000 -67.54141 1.00000
+ 22 -67.53910 1.00000 -67.53910 1.00000
+ 23 -67.53910 1.00000 -67.53910 1.00000
+ 24 -67.53271 1.00000 -67.53271 1.00000
+ 25 -67.52322 1.00000 -67.52322 1.00000
+ 26 -67.52320 1.00000 -67.52320 1.00000
+ 27 -67.40557 1.00000 -67.40557 1.00000
+ 28 -67.40553 1.00000 -67.40553 1.00000
+ 29 -67.40022 1.00000 -67.40022 1.00000
+ 30 -67.40020 1.00000 -67.40020 1.00000
+ 31 -67.39729 1.00000 -67.39729 1.00000
+ 32 -67.39725 1.00000 -67.39725 1.00000
+ 33 -67.39536 1.00000 -67.39536 1.00000
+ 34 -67.39526 1.00000 -67.39526 1.00000
+ 35 -67.37772 1.00000 -67.37772 1.00000
+ 36 -67.37747 1.00000 -67.37747 1.00000
+ 37 -67.37561 1.00000 -67.37561 1.00000
+ 38 -67.37532 1.00000 -67.37532 1.00000
+ 39 -67.36850 1.00000 -67.36850 1.00000
+ 40 -67.36840 1.00000 -67.36840 1.00000
+ 41 -67.26270 1.00000 -67.26270 1.00000
+ 42 -67.26267 1.00000 -67.26267 1.00000
+ 43 -67.26267 1.00000 -67.26267 1.00000
+ 44 -67.26264 1.00000 -67.26264 1.00000
+ 45 -67.24449 1.00000 -67.24449 1.00000
+ 46 -67.24449 1.00000 -67.24449 1.00000
+ 47 -34.46191 1.00000 -34.46191 1.00000
+ 48 -34.44897 1.00000 -34.44897 1.00000
+ 49 -34.44501 1.00000 -34.44501 1.00000
+ 50 -34.44177 1.00000 -34.44177 1.00000
+ 51 -34.44061 1.00000 -34.44061 1.00000
+ 52 -34.43924 1.00000 -34.43924 1.00000
+ 53 -34.43625 1.00000 -34.43625 1.00000
+ 54 -34.43406 1.00000 -34.43406 1.00000
+ 55 -34.43294 1.00000 -34.43294 1.00000
+ 56 -34.43148 1.00000 -34.43148 1.00000
+ 57 -34.42358 1.00000 -34.42358 1.00000
+ 58 -34.41779 1.00000 -34.41779 1.00000
+ 59 -34.41238 1.00000 -34.41238 1.00000
+ 60 -34.40843 1.00000 -34.40843 1.00000
+ 61 -34.40779 1.00000 -34.40779 1.00000
+ 62 -34.40558 1.00000 -34.40558 1.00000
+ 63 -34.40420 1.00000 -34.40420 1.00000
+ 64 -34.40298 1.00000 -34.40298 1.00000
+ 65 -34.40265 1.00000 -34.40265 1.00000
+ 66 -34.39943 1.00000 -34.39943 1.00000
+ 67 -34.39772 1.00000 -34.39772 1.00000
+ 68 -34.39761 1.00000 -34.39761 1.00000
+ 69 -34.39595 1.00000 -34.39595 1.00000
+ 70 -34.39495 1.00000 -34.39495 1.00000
+ 71 -34.38748 1.00000 -34.38748 1.00000
+ 72 -34.38581 1.00000 -34.38581 1.00000
+ 73 -34.38537 1.00000 -34.38537 1.00000
+ 74 -34.38496 1.00000 -34.38496 1.00000
+ 75 -34.38334 1.00000 -34.38334 1.00000
+ 76 -34.38013 1.00000 -34.38013 1.00000
+ 77 -34.37901 1.00000 -34.37901 1.00000
+ 78 -34.37884 1.00000 -34.37884 1.00000
+ 79 -34.37784 1.00000 -34.37784 1.00000
+ 80 -34.37481 1.00000 -34.37481 1.00000
+ 81 -34.37454 1.00000 -34.37454 1.00000
+ 82 -34.37388 1.00000 -34.37388 1.00000
+ 83 -34.37323 1.00000 -34.37323 1.00000
+ 84 -34.37258 1.00000 -34.37258 1.00000
+ 85 -34.37142 1.00000 -34.37142 1.00000
+ 86 -34.37135 1.00000 -34.37135 1.00000
+ 87 -34.36848 1.00000 -34.36848 1.00000
+ 88 -34.36773 1.00000 -34.36773 1.00000
+ 89 -34.36704 1.00000 -34.36704 1.00000
+ 90 -34.36647 1.00000 -34.36647 1.00000
+ 91 -34.36487 1.00000 -34.36487 1.00000
+ 92 -34.36461 1.00000 -34.36461 1.00000
+ 93 -34.36403 1.00000 -34.36403 1.00000
+ 94 -34.36340 1.00000 -34.36340 1.00000
+ 95 -34.36283 1.00000 -34.36283 1.00000
+ 96 -34.36266 1.00000 -34.36266 1.00000
+ 97 -34.36198 1.00000 -34.36198 1.00000
+ 98 -34.36141 1.00000 -34.36141 1.00000
+ 99 -34.36067 1.00000 -34.36067 1.00000
+ 100 -34.36046 1.00000 -34.36046 1.00000
+ 101 -34.35958 1.00000 -34.35958 1.00000
+ 102 -34.35926 1.00000 -34.35926 1.00000
+ 103 -34.35575 1.00000 -34.35575 1.00000
+ 104 -34.35574 1.00000 -34.35574 1.00000
+ 105 -34.35445 1.00000 -34.35445 1.00000
+ 106 -34.35062 1.00000 -34.35062 1.00000
+ 107 -34.35014 1.00000 -34.35014 1.00000
+ 108 -34.34710 1.00000 -34.34710 1.00000
+ 109 -34.34654 1.00000 -34.34654 1.00000
+ 110 -34.31910 1.00000 -34.31910 1.00000
+ 111 -34.31410 1.00000 -34.31410 1.00000
+ 112 -34.31125 1.00000 -34.31125 1.00000
+ 113 -34.31091 1.00000 -34.31091 1.00000
+ 114 -34.31079 1.00000 -34.31079 1.00000
+ 115 -34.31078 1.00000 -34.31078 1.00000
+ 116 -34.30979 1.00000 -34.30979 1.00000
+ 117 -34.30786 1.00000 -34.30786 1.00000
+ 118 -34.30696 1.00000 -34.30696 1.00000
+ 119 -34.30630 1.00000 -34.30630 1.00000
+ 120 -34.30549 1.00000 -34.30549 1.00000
+ 121 -34.30520 1.00000 -34.30520 1.00000
+ 122 -34.30142 1.00000 -34.30142 1.00000
+ 123 -34.30024 1.00000 -34.30024 1.00000
+ 124 -34.29792 1.00000 -34.29792 1.00000
+ 125 -34.29680 1.00000 -34.29680 1.00000
+ 126 -34.29658 1.00000 -34.29658 1.00000
+ 127 -34.29572 1.00000 -34.29572 1.00000
+ 128 -34.21762 1.00000 -34.21762 1.00000
+ 129 -34.21261 1.00000 -34.21261 1.00000
+ 130 -34.20096 1.00000 -34.20096 1.00000
+ 131 -34.19635 1.00000 -34.19635 1.00000
+ 132 -34.19440 1.00000 -34.19440 1.00000
+ 133 -34.19275 1.00000 -34.19275 1.00000
+ 134 -34.18750 1.00000 -34.18750 1.00000
+ 135 -34.18219 1.00000 -34.18219 1.00000
+ 136 -34.18133 1.00000 -34.18133 1.00000
+ 137 -34.17977 1.00000 -34.17977 1.00000
+ 138 -34.17900 1.00000 -34.17900 1.00000
+ 139 -34.17899 1.00000 -34.17899 1.00000
+ 140 -34.17749 1.00000 -34.17749 1.00000
+ 141 -34.17726 1.00000 -34.17726 1.00000
+ 142 -34.17526 1.00000 -34.17526 1.00000
+ 143 -34.17508 1.00000 -34.17508 1.00000
+ 144 -34.17303 1.00000 -34.17303 1.00000
+ 145 -34.17270 1.00000 -34.17270 1.00000
+ 146 -34.17108 1.00000 -34.17108 1.00000
+ 147 -34.16948 1.00000 -34.16948 1.00000
+ 148 -34.16550 1.00000 -34.16550 1.00000
+ 149 -34.16461 1.00000 -34.16461 1.00000
+ 150 -34.16141 1.00000 -34.16141 1.00000
+ 151 -34.16134 1.00000 -34.16134 1.00000
+ 152 -34.15803 1.00000 -34.15803 1.00000
+ 153 -34.15526 1.00000 -34.15526 1.00000
+ 154 -34.15414 1.00000 -34.15414 1.00000
+ 155 -34.15157 1.00000 -34.15157 1.00000
+ 156 -34.15089 1.00000 -34.15089 1.00000
+ 157 -34.14693 1.00000 -34.14693 1.00000
+ 158 -34.14269 1.00000 -34.14269 1.00000
+ 159 -34.14238 1.00000 -34.14238 1.00000
+ 160 -34.14126 1.00000 -34.14126 1.00000
+ 161 -34.14104 1.00000 -34.14104 1.00000
+ 162 -34.13945 1.00000 -34.13945 1.00000
+ 163 -34.13813 1.00000 -34.13813 1.00000
+ 164 -34.13008 1.00000 -34.13008 1.00000
+ 165 -34.12990 1.00000 -34.12990 1.00000
+ 166 -34.12656 1.00000 -34.12656 1.00000
+ 167 -34.12580 1.00000 -34.12580 1.00000
+ 168 -34.12369 1.00000 -34.12369 1.00000
+ 169 -34.12078 1.00000 -34.12078 1.00000
+ 170 -34.04927 1.00000 -34.04927 1.00000
+ 171 -34.04818 1.00000 -34.04818 1.00000
+ 172 -34.04799 1.00000 -34.04799 1.00000
+ 173 -34.04765 1.00000 -34.04765 1.00000
+ 174 -34.04741 1.00000 -34.04741 1.00000
+ 175 -34.04733 1.00000 -34.04733 1.00000
+ 176 -34.04733 1.00000 -34.04733 1.00000
+ 177 -34.04665 1.00000 -34.04665 1.00000
+ 178 -34.03054 1.00000 -34.03054 1.00000
+ 179 -34.02976 1.00000 -34.02976 1.00000
+ 180 -34.02966 1.00000 -34.02966 1.00000
+ 181 -34.02909 1.00000 -34.02909 1.00000
+ 182 -34.01770 1.00000 -34.01770 1.00000
+ 183 -34.01653 1.00000 -34.01653 1.00000
+ 184 -34.01599 1.00000 -34.01599 1.00000
+ 185 -34.01512 1.00000 -34.01512 1.00000
+ 186 -33.99839 1.00000 -33.99839 1.00000
+ 187 -33.99834 1.00000 -33.99834 1.00000
+ 188 -12.68857 1.00000 -12.68857 1.00000
+ 189 -12.10371 1.00000 -12.10371 1.00000
+ 190 -12.06740 1.00000 -12.06740 1.00000
+ 191 -12.04252 1.00000 -12.04252 1.00000
+ 192 -12.03184 1.00000 -12.03184 1.00000
+ 193 -12.00242 1.00000 -12.00242 1.00000
+ 194 -11.96941 1.00000 -11.96941 1.00000
+ 195 -11.93223 1.00000 -11.93223 1.00000
+ 196 -11.89470 1.00000 -11.89470 1.00000
+ 197 -11.84278 1.00000 -11.84278 1.00000
+ 198 -11.78471 1.00000 -11.78471 1.00000
+ 199 -11.77511 1.00000 -11.77511 1.00000
+ 200 -11.68402 1.00000 -11.68402 1.00000
+ 201 -11.61796 1.00000 -11.61796 1.00000
+ 202 -11.58733 1.00000 -11.58733 1.00000
+ 203 -11.57120 1.00000 -11.57120 1.00000
+ 204 -11.53669 1.00000 -11.53669 1.00000
+ 205 -11.49185 1.00000 -11.49185 1.00000
+ 206 -11.43764 1.00000 -11.43764 1.00000
+ 207 -11.43340 1.00000 -11.43340 1.00000
+ 208 -11.40781 1.00000 -11.40781 1.00000
+ 209 -11.39059 1.00000 -11.39059 1.00000
+ 210 -11.38612 1.00000 -11.38612 1.00000
+ 211 -11.38052 1.00000 -11.38052 1.00000
+ 212 -11.32245 1.00000 -11.32245 1.00000
+ 213 -11.30747 1.00000 -11.30747 1.00000
+ 214 -11.28849 1.00000 -11.28849 1.00000
+ 215 -11.27682 1.00000 -11.27682 1.00000
+ 216 -11.26991 1.00000 -11.26991 1.00000
+ 217 -11.25733 1.00000 -11.25733 1.00000
+ 218 -11.25234 1.00000 -11.25234 1.00000
+ 219 -11.23902 1.00000 -11.23902 1.00000
+ 220 -11.23311 1.00000 -11.23311 1.00000
+ 221 -11.23264 1.00000 -11.23264 1.00000
+ 222 -11.21544 1.00000 -11.21544 1.00000
+ 223 -11.20222 1.00000 -11.20222 1.00000
+ 224 -11.19374 1.00000 -11.19374 1.00000
+ 225 -11.16256 1.00000 -11.16256 1.00000
+ 226 -11.16075 1.00000 -11.16075 1.00000
+ 227 -11.15579 1.00000 -11.15579 1.00000
+ 228 -11.12190 1.00000 -11.12190 1.00000
+ 229 -11.11299 1.00000 -11.11299 1.00000
+ 230 -10.87189 1.00000 -10.87189 1.00000
+ 231 -10.72589 1.00000 -10.72589 1.00000
+ 232 -10.70863 1.00000 -10.70863 1.00000
+ 233 -10.69926 1.00000 -10.69926 1.00000
+ 234 -10.65413 1.00000 -10.65413 1.00000
+ 235 -10.65302 1.00000 -10.65302 1.00000
+ 236 0.16900 1.00000 0.16900 1.00000
+ 237 0.16930 1.00000 0.16930 1.00000
+ 238 0.17143 1.00000 0.17143 1.00000
+ 239 0.28055 1.00000 0.28055 1.00000
+ 240 0.71144 1.00000 0.71144 1.00000
+ 241 0.71570 1.00000 0.71570 1.00000
+ 242 0.71684 1.00000 0.71684 1.00000
+ 243 1.01912 1.00000 1.01912 1.00000
+ 244 1.01954 1.00000 1.01954 1.00000
+ 245 1.02371 1.00000 1.02371 1.00000
+ 246 1.02375 1.00000 1.02375 1.00000
+ 247 1.07831 1.00000 1.07831 1.00000
+ 248 1.13499 1.00000 1.13499 1.00000
+ 249 1.16647 1.00000 1.16647 1.00000
+ 250 1.19397 1.00000 1.19397 1.00000
+ 251 1.20046 1.00000 1.20046 1.00000
+ 252 1.24059 1.00000 1.24059 1.00000
+ 253 1.24850 1.00000 1.24850 1.00000
+ 254 1.26630 1.00000 1.26630 1.00000
+ 255 1.28105 1.00000 1.28105 1.00000
+ 256 1.28580 1.00000 1.28580 1.00000
+ 257 1.31521 1.00000 1.31521 1.00000
+ 258 1.32686 1.00000 1.32686 1.00000
+ 259 1.34192 1.00000 1.34192 1.00000
+ 260 1.36514 1.00000 1.36514 1.00000
+ 261 1.36675 1.00000 1.36675 1.00000
+ 262 1.38873 1.00000 1.38873 1.00000
+ 263 1.40064 1.00000 1.40064 1.00000
+ 264 1.43848 1.00000 1.43848 1.00000
+ 265 1.52282 1.00000 1.52282 1.00000
+ 266 1.52452 1.00000 1.52452 1.00000
+ 267 1.56374 1.00000 1.56374 1.00000
+ 268 1.57901 1.00000 1.57901 1.00000
+ 269 1.61933 1.00000 1.61933 1.00000
+ 270 1.72552 1.00000 1.72552 1.00000
+ 271 1.74927 1.00000 1.74927 1.00000
+ 272 1.80073 1.00000 1.80073 1.00000
+ 273 1.80662 1.00000 1.80662 1.00000
+ 274 1.84605 1.00000 1.84605 1.00000
+ 275 1.93551 1.00000 1.93551 1.00000
+ 276 1.95982 1.00000 1.95982 1.00000
+ 277 2.04947 1.00000 2.04947 1.00000
+ 278 2.07594 1.00000 2.07594 1.00000
+ 279 2.10171 1.00000 2.10171 1.00000
+ 280 2.14799 1.00000 2.14799 1.00000
+ 281 2.18657 1.00000 2.18657 1.00000
+ 282 2.19350 1.00000 2.19350 1.00000
+ 283 2.22535 1.00000 2.22535 1.00000
+ 284 2.24313 1.00000 2.24313 1.00000
+ 285 2.24396 1.00000 2.24396 1.00000
+ 286 2.28599 1.00000 2.28599 1.00000
+ 287 2.32393 1.00000 2.32393 1.00000
+ 288 2.35472 1.00000 2.35472 1.00000
+ 289 2.41371 1.00000 2.41371 1.00000
+ 290 2.45552 1.00000 2.45552 1.00000
+ 291 2.55499 1.00000 2.55499 1.00000
+ 292 2.61776 1.00000 2.61776 1.00000
+ 293 2.65489 1.00000 2.65489 1.00000
+ 294 2.67035 1.00000 2.67035 1.00000
+ 295 2.67297 1.00000 2.67297 1.00000
+ 296 2.82813 1.00000 2.82813 1.00000
+ 297 2.88872 1.00000 2.88872 1.00000
+ 298 2.98752 1.00000 2.98752 1.00000
+ 299 3.00438 1.00000 3.00438 1.00000
+ 300 3.01916 1.00000 3.01916 1.00000
+ 301 3.02999 1.00000 3.02999 1.00000
+ 302 3.04237 1.00000 3.04237 1.00000
+ 303 3.04513 1.00000 3.04513 1.00000
+ 304 3.08122 1.00000 3.08122 1.00000
+ 305 3.18977 1.00000 3.18977 1.00000
+ 306 3.22762 1.00000 3.22762 1.00000
+ 307 3.49281 1.00000 3.49281 1.00000
+ 308 3.50581 1.00000 3.50581 1.00000
+ 309 3.53627 1.00000 3.53627 1.00000
+ 310 3.54083 1.00000 3.54083 1.00000
+ 311 3.57127 1.00000 3.57127 1.00000
+ 312 3.57930 1.00000 3.57930 1.00000
+ 313 3.58656 1.00000 3.58656 1.00000
+ 314 3.59941 1.00000 3.59941 1.00000
+ 315 3.60245 1.00000 3.60245 1.00000
+ 316 3.62796 1.00000 3.62796 1.00000
+ 317 3.63105 1.00000 3.63105 1.00000
+ 318 3.67507 1.00000 3.67507 1.00000
+ 319 3.68086 1.00000 3.68086 1.00000
+ 320 3.69944 1.00000 3.69944 1.00000
+ 321 3.70931 1.00000 3.70931 1.00000
+ 322 3.72176 1.00000 3.72176 1.00000
+ 323 3.72247 1.00000 3.72247 1.00000
+ 324 3.76387 1.00000 3.76387 1.00000
+ 325 3.77912 1.00000 3.77912 1.00000
+ 326 3.81812 1.00000 3.81812 1.00000
+ 327 3.81841 1.00000 3.81841 1.00000
+ 328 3.84400 1.00000 3.84400 1.00000
+ 329 3.85404 1.00000 3.85404 1.00000
+ 330 3.88459 1.00000 3.88459 1.00000
+ 331 3.89559 1.00000 3.89559 1.00000
+ 332 3.90401 1.00000 3.90401 1.00000
+ 333 3.90660 1.00000 3.90660 1.00000
+ 334 3.90754 1.00000 3.90754 1.00000
+ 335 3.91761 1.00000 3.91761 1.00000
+ 336 3.95234 1.00000 3.95234 1.00000
+ 337 3.95371 1.00000 3.95371 1.00000
+ 338 3.97457 1.00000 3.97457 1.00000
+ 339 3.97469 1.00000 3.97469 1.00000
+ 340 3.99576 1.00000 3.99576 1.00000
+ 341 3.99696 1.00000 3.99696 1.00000
+ 342 4.00986 1.00000 4.00986 1.00000
+ 343 4.05662 1.00000 4.05662 1.00000
+ 344 4.05790 1.00000 4.05790 1.00000
+ 345 4.10196 1.00000 4.10196 1.00000
+ 346 4.10426 1.00000 4.10426 1.00000
+ 347 4.11671 1.00000 4.11671 1.00000
+ 348 4.14057 1.00000 4.14057 1.00000
+ 349 4.15179 1.00000 4.15179 1.00000
+ 350 4.16026 1.00000 4.16026 1.00000
+ 351 4.17334 1.00000 4.17334 1.00000
+ 352 4.17388 1.00000 4.17388 1.00000
+ 353 4.19666 1.00000 4.19666 1.00000
+ 354 4.24910 1.00000 4.24910 1.00000
+ 355 4.25218 1.00000 4.25218 1.00000
+ 356 4.25546 1.00000 4.25546 1.00000
+ 357 4.25828 1.00000 4.25828 1.00000
+ 358 4.29862 1.00000 4.29862 1.00000
+ 359 4.35074 1.00000 4.35074 1.00000
+ 360 4.35095 1.00000 4.35095 1.00000
+ 361 4.35651 1.00000 4.35651 1.00000
+ 362 4.36510 1.00000 4.36510 1.00000
+ 363 4.40900 1.00000 4.40900 1.00000
+ 364 4.41252 1.00000 4.41252 1.00000
+ 365 4.42326 1.00000 4.42326 1.00000
+ 366 4.49722 1.00000 4.49722 1.00000
+ 367 4.52274 1.00000 4.52274 1.00000
+ 368 4.54236 1.00000 4.54236 1.00000
+ 369 4.56506 1.00000 4.56506 1.00000
+ 370 4.61118 1.00000 4.61118 1.00000
+ 371 4.62777 1.00000 4.62777 1.00000
+ 372 4.64214 1.00000 4.64214 1.00000
+ 373 4.66083 1.00000 4.66083 1.00000
+ 374 4.68334 1.00000 4.68334 1.00000
+ 375 5.01031 1.00000 5.01031 1.00000
+ 376 5.04604 1.00000 5.04604 1.00000
+ 377 5.05189 1.00000 5.05189 1.00000
+ 378 5.05446 1.00000 5.05446 1.00000
+ 379 5.06843 1.00000 5.06843 1.00000
+ 380 9.68482 0.00000 9.68482 0.00000
+ 381 12.08868 0.00000 12.08868 0.00000
+ 382 12.12702 0.00000 12.12702 0.00000
+ 383 12.70443 0.00000 12.70443 0.00000
+ 384 12.70552 0.00000 12.70552 0.00000
+ 385 12.78546 0.00000 12.78546 0.00000
+ 386 12.81393 0.00000 12.81393 0.00000
+ 387 12.83786 0.00000 12.83786 0.00000
+ 388 12.84101 0.00000 12.84101 0.00000
+ 389 12.90706 0.00000 12.90706 0.00000
+ 390 12.93223 0.00000 12.93223 0.00000
+ 391 12.95113 0.00000 12.95113 0.00000
+ 392 13.01587 0.00000 13.01587 0.00000
+ 393 13.28749 0.00000 13.28749 0.00000
+ 394 13.35255 0.00000 13.35255 0.00000
+ 395 13.37209 0.00000 13.37209 0.00000
+ 396 13.48430 0.00000 13.48430 0.00000
+ 397 14.06458 0.00000 14.06458 0.00000
+ 398 14.10739 0.00000 14.10739 0.00000
+ 399 14.12867 0.00000 14.12867 0.00000
+ 400 14.14405 0.00000 14.14405 0.00000
+ 401 14.15567 0.00000 14.15567 0.00000
+ 402 14.15959 0.00000 14.15959 0.00000
+ 403 14.25414 0.00000 14.25414 0.00000
+ 404 14.70412 0.00000 14.70412 0.00000
+ 405 14.72458 0.00000 14.72458 0.00000
+ 406 14.73560 0.00000 14.73560 0.00000
+ 407 14.75545 0.00000 14.75545 0.00000
+ 408 14.75616 0.00000 14.75616 0.00000
+ 409 14.78282 0.00000 14.78282 0.00000
+ 410 14.95011 0.00000 14.95011 0.00000
+ 411 14.96813 0.00000 14.96813 0.00000
+ 412 15.06811 0.00000 15.06811 0.00000
+ 413 15.08617 0.00000 15.08617 0.00000
+ 414 15.10213 0.00000 15.10213 0.00000
+ 415 15.12156 0.00000 15.12156 0.00000
+ 416 15.14001 0.00000 15.14001 0.00000
+ 417 15.37371 0.00000 15.37371 0.00000
+ 418 15.39365 0.00000 15.39365 0.00000
+ 419 15.43429 0.00000 15.43429 0.00000
+ 420 15.46989 0.00000 15.46989 0.00000
+ 421 15.47758 0.00000 15.47758 0.00000
+ 422 15.50799 0.00000 15.50799 0.00000
+ 423 15.54286 0.00000 15.54286 0.00000
+ 424 15.59257 0.00000 15.59257 0.00000
+ 425 15.59585 0.00000 15.59585 0.00000
+ 426 15.65086 0.00000 15.65086 0.00000
+ 427 15.68172 0.00000 15.68172 0.00000
+ 428 15.68344 0.00000 15.68344 0.00000
+ 429 15.69657 0.00000 15.69657 0.00000
+ 430 15.75572 0.00000 15.75572 0.00000
+ 431 16.08538 0.00000 16.08538 0.00000
+ 432 16.11305 0.00000 16.11305 0.00000
+ 433 16.15834 0.00000 16.15834 0.00000
+ 434 16.19733 0.00000 16.19733 0.00000
+ 435 16.21706 0.00000 16.21706 0.00000
+ 436 16.21961 0.00000 16.21961 0.00000
+ 437 16.27070 0.00000 16.27070 0.00000
+ 438 16.27959 0.00000 16.27959 0.00000
+ 439 16.50163 0.00000 16.50163 0.00000
+ 440 16.51669 0.00000 16.51669 0.00000
+ 441 16.54948 0.00000 16.54948 0.00000
+ 442 16.58931 0.00000 16.58931 0.00000
+ 443 16.59408 0.00000 16.59408 0.00000
+ 444 16.62979 0.00000 16.62979 0.00000
+ 445 16.66629 0.00000 16.66629 0.00000
+ 446 16.67643 0.00000 16.67643 0.00000
+ 447 16.68473 0.00000 16.68473 0.00000
+ 448 16.70183 0.00000 16.70183 0.00000
+ 449 16.73202 0.00000 16.73202 0.00000
+ 450 16.75276 0.00000 16.75276 0.00000
+ 451 16.78707 0.00000 16.78707 0.00000
+ 452 16.85386 0.00000 16.85386 0.00000
+ 453 17.02349 0.00000 17.02349 0.00000
+ 454 17.04001 0.00000 17.04001 0.00000
+ 455 17.05525 0.00000 17.05525 0.00000
+ 456 17.08261 0.00000 17.08261 0.00000
+ 457 17.11077 0.00000 17.11077 0.00000
+ 458 17.12979 0.00000 17.12979 0.00000
+ 459 17.28045 0.00000 17.28045 0.00000
+
+Fermi level: 7.45581
+
+Gap: 4.616 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00826 0.03579 -0.02345
+ 1 Mg 0.06160 0.01041 -0.03401
+ 2 Mg 0.03262 -0.02888 0.00088
+ 3 Mg -0.05644 -0.00954 0.03116
+ 4 Mg 0.08742 -0.07372 -0.02765
+ 5 Mg -0.03486 -0.10111 0.04193
+ 6 Mg -0.05293 0.01221 -0.02515
+ 7 Mg 0.00362 0.00061 -0.00200
+ 8 Mg 0.00000 -0.00000 0.00000
+ 9 Mg -0.03602 0.01265 0.00654
+ 10 Mg -0.07779 0.08207 0.02026
+ 11 Mg 0.02603 0.08100 0.04995
+ 12 Mg 0.04110 0.00695 -0.02269
+ 13 Mg -0.00000 -0.00000 0.00000
+ 14 Mg -0.01853 0.02054 -0.02728
+ 15 Mg -0.03645 -0.05677 -0.08823
+ 16 Mg -0.02021 -0.02216 0.02450
+ 17 Mg 0.00254 0.02159 -0.05578
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg -0.00254 -0.02159 0.05578
+ 20 Mg -0.00842 -0.01438 -0.01966
+ 21 Mg 0.04044 0.05745 0.08602
+ 22 Mg 0.04792 0.09659 -0.04706
+ 23 Mg 0.00781 0.07792 0.06001
+ 24 Mg -0.00000 0.00000 -0.00000
+ 25 Mg -0.00781 -0.07792 -0.06001
+ 26 Mg -0.04792 -0.09659 0.04706
+ 27 Mg -0.04044 -0.05745 -0.08602
+ 28 Mg 0.00842 0.01438 0.01966
+ 29 Mg -0.00362 -0.00061 0.00200
+ 30 Mg 0.05293 -0.01221 0.02515
+ 31 Mg 0.02021 0.02216 -0.02450
+ 32 Mg 0.03645 0.05677 0.08823
+ 33 Mg 0.01853 -0.02054 0.02728
+ 34 Mg -0.04110 -0.00695 0.02269
+ 35 Mg -0.02603 -0.08100 -0.04995
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.07779 -0.08207 -0.02026
+ 38 Mg 0.03602 -0.01265 -0.00654
+ 39 Mg -0.06160 -0.01041 0.03401
+ 40 Mg 0.00000 0.00000 -0.00000
+ 41 Mg 0.03486 0.10111 -0.04193
+ 42 Mg -0.08742 0.07372 0.02765
+ 43 Mg 0.05644 0.00954 -0.03116
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.03262 0.02888 -0.00088
+ 46 Mg -0.00826 -0.03579 0.02345
+ 47 O -0.03246 0.05413 -0.05417
+ 48 O 0.03043 -0.02029 -0.07593
+ 49 O 0.00221 -0.04587 -0.06286
+ 50 O 0.00485 0.02921 -0.00419
+ 51 O -0.03043 0.02029 0.07593
+ 52 O -0.04270 0.01896 0.07310
+ 53 O 0.03246 -0.05413 0.05417
+ 54 O 0.01840 -0.00072 -0.03143
+ 55 O -0.07708 -0.03921 -0.00698
+ 56 O -0.00485 -0.02921 0.00419
+ 57 O 0.01314 -0.02300 -0.04956
+ 58 O -0.00221 0.04587 0.06286
+ 59 O -0.05523 0.05181 0.05683
+ 60 O 0.04178 0.03228 0.01924
+ 61 O -0.02235 0.02235 -0.03364
+ 62 O -0.01358 0.01986 0.02080
+ 63 O 0.03504 0.00975 0.00193
+ 64 O 0.04235 -0.05246 0.04870
+ 65 O 0.00741 -0.02568 0.00556
+ 66 O -0.01898 -0.02536 -0.00283
+ 67 O 0.02124 -0.04350 0.02516
+ 68 O 0.00864 -0.07994 0.03784
+ 69 O -0.06154 -0.07155 0.00763
+ 70 O 0.04153 0.05327 0.03872
+ 71 O 0.00702 -0.02725 0.00438
+ 72 O -0.04728 0.07340 -0.01651
+ 73 O 0.07294 0.03776 0.01886
+ 74 O 0.01898 0.02536 0.00283
+ 75 O -0.00741 0.02568 -0.00556
+ 76 O -0.03504 -0.00975 -0.00193
+ 77 O 0.01358 -0.01986 -0.02080
+ 78 O 0.02235 -0.02235 0.03364
+ 79 O 0.01330 -0.02614 -0.00583
+ 80 O 0.04728 -0.07340 0.01651
+ 81 O -0.00702 0.02725 -0.00438
+ 82 O 0.06154 0.07155 -0.00763
+ 83 O -0.00864 0.07994 -0.03784
+ 84 O -0.02124 0.04350 -0.02516
+ 85 O 0.07708 0.03921 0.00698
+ 86 O -0.01840 0.00072 0.03143
+ 87 O -0.07294 -0.03776 -0.01886
+ 88 O 0.04270 -0.01896 -0.07310
+ 89 O -0.04178 -0.03228 -0.01924
+ 90 O 0.05523 -0.05181 -0.05683
+ 91 O -0.01330 0.02614 0.00583
+ 92 O -0.01314 0.02300 0.04956
+ 93 O -0.04235 0.05246 -0.04870
+ 94 O -0.04153 -0.05327 -0.03872
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ Mg O MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.307139 0.059472 7.817931 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.643586 -2.183329 7.130721 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.187966 5.281487 7.821291 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435540 2.892250 7.095311 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.867504 0.137126 7.792658 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715195 0.566529 6.387787 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.644133 -2.183074 7.131544 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000109 -1.736463 5.671263 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.020648 5.200467 7.795661 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.579159 5.653517 6.380347 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712066 2.905132 7.095147 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.852339 3.328890 5.669249 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.414151 0.594973 6.366641 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.848582 1.006732 4.952218 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.722799 1.450761 3.564239 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136923 -1.761715 5.755393 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000343 -0.843006 2.751592 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.594840 5.703607 6.446716 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003105 6.083153 4.975031 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.560027 6.522709 3.539129 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.282722 3.339652 5.676010 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.858335 4.185099 2.830974 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.984414 1.002042 4.967856 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421282 1.441598 3.531953 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.829547 1.821143 2.060269 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136471 -0.868259 2.835722 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.492447 -0.421648 1.375441 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.147186 6.073990 4.942746 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.575804 6.518018 3.554767 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.010236 6.929778 2.140344 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.276726 4.195861 2.837736 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712321 4.619619 1.411837 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.003546 1.871234 2.126637 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.445034 2.324284 0.711324 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.780166 -0.421393 1.376264 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139581 6.958222 2.119198 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.556882 7.387625 0.714327 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.859927 4.632501 1.411673 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.612352 2.243264 0.685694 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.731526 7.465279 0.689054 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.278778 -0.138673 4.594528 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.282895 7.671762 3.884388 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.418458 4.908653 4.597192 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136525 2.607505 3.898963 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.858509 -0.147011 4.622597 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.835800 0.288304 3.200864 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.854391 7.663424 3.912457 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.847250 8.101537 2.482180 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.264818 8.533967 1.068439 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712138 4.917246 4.608022 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.989166 5.352840 3.189888 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.005929 2.616098 3.909792 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.689664 3.052227 2.487406 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.134684 3.473358 1.066590 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.711093 0.290802 3.188552 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.918657 0.772672 1.893542 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.846686 1.159085 0.355475 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.723985 8.099249 2.489058 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.797001 8.427118 1.136562 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.592965 6.287230 8.131631 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.855747 5.354365 3.189552 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.718527 5.773076 1.779041 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.983332 6.204855 0.361809 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571349 3.049733 2.493546 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000400 3.473509 1.062817 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.555679 1.314353 8.156233 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.294402 0.723990 1.777920 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.831422 1.237521 0.375354 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.221388 -0.902367 7.370422 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.422299 6.365666 8.151510 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.343044 6.752079 6.613443 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.713293 7.233948 5.318433 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425125 5.785602 1.771983 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.868708 6.210398 0.350752 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424786 4.051242 7.444168 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.558945 1.319896 8.145175 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.142914 1.751675 6.727943 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568639 2.170386 5.317432 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.840431 -1.009216 7.438546 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422863 -0.576786 6.024804 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.870016 6.800761 6.729065 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.411413 7.236447 5.306121 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.710297 4.051393 7.440395 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.265277 4.472524 6.019579 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000738 1.739149 6.735001 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.564779 2.171911 5.317097 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.700402 -0.574498 6.017927 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853037 4.475018 6.013439 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:15:44 -473.927707 -3.30 +0.0000
+iter: 2 16:15:51 -473.927755 -4.24 -3.43 +0.0000
+iter: 3 16:15:57 -473.926436c -4.29 -3.45 +0.0000
+iter: 4 16:16:03 -473.926414c -5.27 -3.97 -0.0000
+iter: 5 16:16:09 -473.926344c -5.81 -3.98 -0.0000
+iter: 6 16:16:15 -473.926355c -5.71 -4.04c -0.0000
+iter: 7 16:16:22 -473.926318c -6.93 -4.26c -0.0000
+iter: 8 16:16:29 -473.926303c -6.64 -4.48c -0.0000
+iter: 9 16:16:35 -473.926306c -7.19 -4.87c -0.0000
+iter: 10 16:16:41 -473.926303c -6.95 -4.77c -0.0000
+iter: 11 16:16:47 -473.926303c -7.93c -5.34c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +272.328752
+Potential: -55.085425
+External: +0.000000
+XC: -683.779687
+Entropy (-ST): -0.000000
+Local: -7.389943
+SIC: +0.000000
+--------------------------
+Free energy: -473.926303
+Extrapolated: -473.926303
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.61504 1.00000 -67.61504 1.00000
+ 1 -67.61389 1.00000 -67.61389 1.00000
+ 2 -67.61198 1.00000 -67.61198 1.00000
+ 3 -67.61098 1.00000 -67.61098 1.00000
+ 4 -67.60874 1.00000 -67.60874 1.00000
+ 5 -67.60860 1.00000 -67.60860 1.00000
+ 6 -67.60704 1.00000 -67.60704 1.00000
+ 7 -67.60700 1.00000 -67.60700 1.00000
+ 8 -67.60116 1.00000 -67.60116 1.00000
+ 9 -67.60077 1.00000 -67.60077 1.00000
+ 10 -67.60076 1.00000 -67.60076 1.00000
+ 11 -67.59930 1.00000 -67.59930 1.00000
+ 12 -67.59921 1.00000 -67.59921 1.00000
+ 13 -67.59364 1.00000 -67.59364 1.00000
+ 14 -67.59360 1.00000 -67.59360 1.00000
+ 15 -67.59330 1.00000 -67.59330 1.00000
+ 16 -67.59329 1.00000 -67.59329 1.00000
+ 17 -67.58636 1.00000 -67.58636 1.00000
+ 18 -67.58635 1.00000 -67.58635 1.00000
+ 19 -67.58608 1.00000 -67.58608 1.00000
+ 20 -67.58607 1.00000 -67.58607 1.00000
+ 21 -67.56894 1.00000 -67.56894 1.00000
+ 22 -67.55714 1.00000 -67.55714 1.00000
+ 23 -67.55712 1.00000 -67.55712 1.00000
+ 24 -67.50957 1.00000 -67.50957 1.00000
+ 25 -67.50956 1.00000 -67.50956 1.00000
+ 26 -67.50915 1.00000 -67.50915 1.00000
+ 27 -67.42215 1.00000 -67.42215 1.00000
+ 28 -67.42213 1.00000 -67.42213 1.00000
+ 29 -67.40307 1.00000 -67.40307 1.00000
+ 30 -67.40251 1.00000 -67.40251 1.00000
+ 31 -67.39987 1.00000 -67.39987 1.00000
+ 32 -67.39916 1.00000 -67.39916 1.00000
+ 33 -67.39848 1.00000 -67.39848 1.00000
+ 34 -67.39816 1.00000 -67.39816 1.00000
+ 35 -67.39554 1.00000 -67.39554 1.00000
+ 36 -67.39502 1.00000 -67.39502 1.00000
+ 37 -67.39355 1.00000 -67.39355 1.00000
+ 38 -67.39346 1.00000 -67.39346 1.00000
+ 39 -67.38557 1.00000 -67.38557 1.00000
+ 40 -67.38548 1.00000 -67.38548 1.00000
+ 41 -67.25867 1.00000 -67.25867 1.00000
+ 42 -67.25865 1.00000 -67.25865 1.00000
+ 43 -67.25865 1.00000 -67.25865 1.00000
+ 44 -67.25862 1.00000 -67.25862 1.00000
+ 45 -67.24773 1.00000 -67.24773 1.00000
+ 46 -67.24773 1.00000 -67.24773 1.00000
+ 47 -34.42974 1.00000 -34.42974 1.00000
+ 48 -34.41339 1.00000 -34.41339 1.00000
+ 49 -34.41225 1.00000 -34.41225 1.00000
+ 50 -34.41119 1.00000 -34.41119 1.00000
+ 51 -34.40820 1.00000 -34.40820 1.00000
+ 52 -34.40731 1.00000 -34.40731 1.00000
+ 53 -34.40529 1.00000 -34.40529 1.00000
+ 54 -34.40389 1.00000 -34.40389 1.00000
+ 55 -34.40098 1.00000 -34.40098 1.00000
+ 56 -34.40045 1.00000 -34.40045 1.00000
+ 57 -34.39921 1.00000 -34.39921 1.00000
+ 58 -34.39852 1.00000 -34.39852 1.00000
+ 59 -34.39852 1.00000 -34.39852 1.00000
+ 60 -34.39709 1.00000 -34.39709 1.00000
+ 61 -34.39633 1.00000 -34.39633 1.00000
+ 62 -34.39452 1.00000 -34.39452 1.00000
+ 63 -34.39443 1.00000 -34.39443 1.00000
+ 64 -34.39421 1.00000 -34.39421 1.00000
+ 65 -34.39320 1.00000 -34.39320 1.00000
+ 66 -34.38501 1.00000 -34.38501 1.00000
+ 67 -34.38448 1.00000 -34.38448 1.00000
+ 68 -34.38373 1.00000 -34.38373 1.00000
+ 69 -34.38309 1.00000 -34.38309 1.00000
+ 70 -34.38231 1.00000 -34.38231 1.00000
+ 71 -34.38145 1.00000 -34.38145 1.00000
+ 72 -34.38103 1.00000 -34.38103 1.00000
+ 73 -34.37912 1.00000 -34.37912 1.00000
+ 74 -34.37816 1.00000 -34.37816 1.00000
+ 75 -34.37798 1.00000 -34.37798 1.00000
+ 76 -34.37698 1.00000 -34.37698 1.00000
+ 77 -34.37679 1.00000 -34.37679 1.00000
+ 78 -34.37655 1.00000 -34.37655 1.00000
+ 79 -34.37484 1.00000 -34.37484 1.00000
+ 80 -34.37358 1.00000 -34.37358 1.00000
+ 81 -34.37300 1.00000 -34.37300 1.00000
+ 82 -34.37182 1.00000 -34.37182 1.00000
+ 83 -34.37089 1.00000 -34.37089 1.00000
+ 84 -34.37044 1.00000 -34.37044 1.00000
+ 85 -34.37008 1.00000 -34.37008 1.00000
+ 86 -34.36937 1.00000 -34.36937 1.00000
+ 87 -34.36909 1.00000 -34.36909 1.00000
+ 88 -34.36641 1.00000 -34.36641 1.00000
+ 89 -34.36610 1.00000 -34.36610 1.00000
+ 90 -34.36560 1.00000 -34.36560 1.00000
+ 91 -34.36435 1.00000 -34.36435 1.00000
+ 92 -34.36432 1.00000 -34.36432 1.00000
+ 93 -34.36399 1.00000 -34.36399 1.00000
+ 94 -34.36368 1.00000 -34.36368 1.00000
+ 95 -34.36224 1.00000 -34.36224 1.00000
+ 96 -34.36151 1.00000 -34.36151 1.00000
+ 97 -34.36039 1.00000 -34.36039 1.00000
+ 98 -34.35922 1.00000 -34.35922 1.00000
+ 99 -34.35901 1.00000 -34.35901 1.00000
+ 100 -34.35869 1.00000 -34.35869 1.00000
+ 101 -34.35857 1.00000 -34.35857 1.00000
+ 102 -34.35783 1.00000 -34.35783 1.00000
+ 103 -34.35736 1.00000 -34.35736 1.00000
+ 104 -34.35509 1.00000 -34.35509 1.00000
+ 105 -34.35464 1.00000 -34.35464 1.00000
+ 106 -34.35057 1.00000 -34.35057 1.00000
+ 107 -34.35022 1.00000 -34.35022 1.00000
+ 108 -34.34691 1.00000 -34.34691 1.00000
+ 109 -34.34640 1.00000 -34.34640 1.00000
+ 110 -34.34526 1.00000 -34.34526 1.00000
+ 111 -34.33924 1.00000 -34.33924 1.00000
+ 112 -34.33865 1.00000 -34.33865 1.00000
+ 113 -34.33465 1.00000 -34.33465 1.00000
+ 114 -34.33332 1.00000 -34.33332 1.00000
+ 115 -34.32840 1.00000 -34.32840 1.00000
+ 116 -34.32735 1.00000 -34.32735 1.00000
+ 117 -34.32660 1.00000 -34.32660 1.00000
+ 118 -34.32573 1.00000 -34.32573 1.00000
+ 119 -34.28827 1.00000 -34.28827 1.00000
+ 120 -34.28522 1.00000 -34.28522 1.00000
+ 121 -34.28350 1.00000 -34.28350 1.00000
+ 122 -34.28322 1.00000 -34.28322 1.00000
+ 123 -34.28253 1.00000 -34.28253 1.00000
+ 124 -34.27988 1.00000 -34.27988 1.00000
+ 125 -34.27903 1.00000 -34.27903 1.00000
+ 126 -34.27649 1.00000 -34.27649 1.00000
+ 127 -34.27629 1.00000 -34.27629 1.00000
+ 128 -34.22170 1.00000 -34.22170 1.00000
+ 129 -34.21254 1.00000 -34.21254 1.00000
+ 130 -34.21010 1.00000 -34.21010 1.00000
+ 131 -34.20663 1.00000 -34.20663 1.00000
+ 132 -34.20065 1.00000 -34.20065 1.00000
+ 133 -34.20058 1.00000 -34.20058 1.00000
+ 134 -34.19950 1.00000 -34.19950 1.00000
+ 135 -34.19932 1.00000 -34.19932 1.00000
+ 136 -34.19684 1.00000 -34.19684 1.00000
+ 137 -34.19610 1.00000 -34.19610 1.00000
+ 138 -34.19607 1.00000 -34.19607 1.00000
+ 139 -34.19600 1.00000 -34.19600 1.00000
+ 140 -34.19454 1.00000 -34.19454 1.00000
+ 141 -34.18677 1.00000 -34.18677 1.00000
+ 142 -34.18190 1.00000 -34.18190 1.00000
+ 143 -34.18187 1.00000 -34.18187 1.00000
+ 144 -34.18112 1.00000 -34.18112 1.00000
+ 145 -34.18014 1.00000 -34.18014 1.00000
+ 146 -34.17996 1.00000 -34.17996 1.00000
+ 147 -34.17989 1.00000 -34.17989 1.00000
+ 148 -34.17688 1.00000 -34.17688 1.00000
+ 149 -34.17628 1.00000 -34.17628 1.00000
+ 150 -34.17231 1.00000 -34.17231 1.00000
+ 151 -34.16968 1.00000 -34.16968 1.00000
+ 152 -34.16196 1.00000 -34.16196 1.00000
+ 153 -34.16060 1.00000 -34.16060 1.00000
+ 154 -34.16035 1.00000 -34.16035 1.00000
+ 155 -34.16008 1.00000 -34.16008 1.00000
+ 156 -34.15977 1.00000 -34.15977 1.00000
+ 157 -34.15844 1.00000 -34.15844 1.00000
+ 158 -34.15473 1.00000 -34.15473 1.00000
+ 159 -34.15356 1.00000 -34.15356 1.00000
+ 160 -34.15324 1.00000 -34.15324 1.00000
+ 161 -34.15279 1.00000 -34.15279 1.00000
+ 162 -34.15138 1.00000 -34.15138 1.00000
+ 163 -34.15000 1.00000 -34.15000 1.00000
+ 164 -34.14613 1.00000 -34.14613 1.00000
+ 165 -34.14469 1.00000 -34.14469 1.00000
+ 166 -34.14348 1.00000 -34.14348 1.00000
+ 167 -34.14197 1.00000 -34.14197 1.00000
+ 168 -34.13892 1.00000 -34.13892 1.00000
+ 169 -34.13502 1.00000 -34.13502 1.00000
+ 170 -34.04591 1.00000 -34.04591 1.00000
+ 171 -34.04496 1.00000 -34.04496 1.00000
+ 172 -34.04481 1.00000 -34.04481 1.00000
+ 173 -34.04453 1.00000 -34.04453 1.00000
+ 174 -34.04433 1.00000 -34.04433 1.00000
+ 175 -34.04416 1.00000 -34.04416 1.00000
+ 176 -34.04410 1.00000 -34.04410 1.00000
+ 177 -34.04356 1.00000 -34.04356 1.00000
+ 178 -34.03431 1.00000 -34.03431 1.00000
+ 179 -34.03386 1.00000 -34.03386 1.00000
+ 180 -34.03380 1.00000 -34.03380 1.00000
+ 181 -34.03299 1.00000 -34.03299 1.00000
+ 182 -34.01260 1.00000 -34.01260 1.00000
+ 183 -34.01140 1.00000 -34.01140 1.00000
+ 184 -34.01100 1.00000 -34.01100 1.00000
+ 185 -34.01018 1.00000 -34.01018 1.00000
+ 186 -34.00047 1.00000 -34.00047 1.00000
+ 187 -34.00040 1.00000 -34.00040 1.00000
+ 188 -12.68389 1.00000 -12.68389 1.00000
+ 189 -12.09769 1.00000 -12.09769 1.00000
+ 190 -12.07901 1.00000 -12.07901 1.00000
+ 191 -12.03862 1.00000 -12.03862 1.00000
+ 192 -12.01439 1.00000 -12.01439 1.00000
+ 193 -11.98839 1.00000 -11.98839 1.00000
+ 194 -11.96774 1.00000 -11.96774 1.00000
+ 195 -11.92614 1.00000 -11.92614 1.00000
+ 196 -11.89056 1.00000 -11.89056 1.00000
+ 197 -11.84558 1.00000 -11.84558 1.00000
+ 198 -11.79105 1.00000 -11.79105 1.00000
+ 199 -11.79001 1.00000 -11.79001 1.00000
+ 200 -11.69036 1.00000 -11.69036 1.00000
+ 201 -11.61317 1.00000 -11.61317 1.00000
+ 202 -11.58350 1.00000 -11.58350 1.00000
+ 203 -11.57962 1.00000 -11.57962 1.00000
+ 204 -11.53688 1.00000 -11.53688 1.00000
+ 205 -11.47998 1.00000 -11.47998 1.00000
+ 206 -11.43448 1.00000 -11.43448 1.00000
+ 207 -11.42134 1.00000 -11.42134 1.00000
+ 208 -11.40486 1.00000 -11.40486 1.00000
+ 209 -11.38403 1.00000 -11.38403 1.00000
+ 210 -11.38021 1.00000 -11.38021 1.00000
+ 211 -11.37113 1.00000 -11.37113 1.00000
+ 212 -11.33465 1.00000 -11.33465 1.00000
+ 213 -11.30206 1.00000 -11.30206 1.00000
+ 214 -11.29199 1.00000 -11.29199 1.00000
+ 215 -11.28091 1.00000 -11.28091 1.00000
+ 216 -11.26742 1.00000 -11.26742 1.00000
+ 217 -11.26290 1.00000 -11.26290 1.00000
+ 218 -11.25523 1.00000 -11.25523 1.00000
+ 219 -11.24430 1.00000 -11.24430 1.00000
+ 220 -11.24094 1.00000 -11.24094 1.00000
+ 221 -11.23493 1.00000 -11.23493 1.00000
+ 222 -11.22218 1.00000 -11.22218 1.00000
+ 223 -11.20042 1.00000 -11.20042 1.00000
+ 224 -11.19450 1.00000 -11.19450 1.00000
+ 225 -11.17841 1.00000 -11.17841 1.00000
+ 226 -11.17295 1.00000 -11.17295 1.00000
+ 227 -11.16235 1.00000 -11.16235 1.00000
+ 228 -11.14141 1.00000 -11.14141 1.00000
+ 229 -11.13236 1.00000 -11.13236 1.00000
+ 230 -10.86577 1.00000 -10.86577 1.00000
+ 231 -10.72025 1.00000 -10.72025 1.00000
+ 232 -10.70436 1.00000 -10.70436 1.00000
+ 233 -10.69792 1.00000 -10.69792 1.00000
+ 234 -10.65155 1.00000 -10.65155 1.00000
+ 235 -10.64995 1.00000 -10.64995 1.00000
+ 236 0.17275 1.00000 0.17275 1.00000
+ 237 0.17301 1.00000 0.17301 1.00000
+ 238 0.17319 1.00000 0.17319 1.00000
+ 239 0.28317 1.00000 0.28317 1.00000
+ 240 0.71851 1.00000 0.71851 1.00000
+ 241 0.72455 1.00000 0.72455 1.00000
+ 242 0.72502 1.00000 0.72502 1.00000
+ 243 1.01064 1.00000 1.01064 1.00000
+ 244 1.01100 1.00000 1.01100 1.00000
+ 245 1.01746 1.00000 1.01746 1.00000
+ 246 1.01752 1.00000 1.01752 1.00000
+ 247 1.06738 1.00000 1.06738 1.00000
+ 248 1.12714 1.00000 1.12714 1.00000
+ 249 1.17235 1.00000 1.17235 1.00000
+ 250 1.20095 1.00000 1.20095 1.00000
+ 251 1.20182 1.00000 1.20182 1.00000
+ 252 1.24306 1.00000 1.24306 1.00000
+ 253 1.25199 1.00000 1.25199 1.00000
+ 254 1.26132 1.00000 1.26132 1.00000
+ 255 1.28291 1.00000 1.28291 1.00000
+ 256 1.28496 1.00000 1.28496 1.00000
+ 257 1.30700 1.00000 1.30700 1.00000
+ 258 1.32842 1.00000 1.32842 1.00000
+ 259 1.34448 1.00000 1.34448 1.00000
+ 260 1.36868 1.00000 1.36868 1.00000
+ 261 1.37640 1.00000 1.37640 1.00000
+ 262 1.39621 1.00000 1.39621 1.00000
+ 263 1.41306 1.00000 1.41306 1.00000
+ 264 1.44162 1.00000 1.44162 1.00000
+ 265 1.52074 1.00000 1.52074 1.00000
+ 266 1.52633 1.00000 1.52633 1.00000
+ 267 1.56770 1.00000 1.56770 1.00000
+ 268 1.57451 1.00000 1.57451 1.00000
+ 269 1.61587 1.00000 1.61587 1.00000
+ 270 1.72623 1.00000 1.72623 1.00000
+ 271 1.74625 1.00000 1.74625 1.00000
+ 272 1.79758 1.00000 1.79758 1.00000
+ 273 1.80698 1.00000 1.80698 1.00000
+ 274 1.85049 1.00000 1.85049 1.00000
+ 275 1.93918 1.00000 1.93918 1.00000
+ 276 1.96553 1.00000 1.96553 1.00000
+ 277 2.04821 1.00000 2.04821 1.00000
+ 278 2.07252 1.00000 2.07252 1.00000
+ 279 2.09004 1.00000 2.09004 1.00000
+ 280 2.14246 1.00000 2.14246 1.00000
+ 281 2.18447 1.00000 2.18447 1.00000
+ 282 2.18833 1.00000 2.18833 1.00000
+ 283 2.21751 1.00000 2.21751 1.00000
+ 284 2.23975 1.00000 2.23975 1.00000
+ 285 2.24406 1.00000 2.24406 1.00000
+ 286 2.28356 1.00000 2.28356 1.00000
+ 287 2.32253 1.00000 2.32253 1.00000
+ 288 2.35385 1.00000 2.35385 1.00000
+ 289 2.41153 1.00000 2.41153 1.00000
+ 290 2.45280 1.00000 2.45280 1.00000
+ 291 2.55134 1.00000 2.55134 1.00000
+ 292 2.61537 1.00000 2.61537 1.00000
+ 293 2.65358 1.00000 2.65358 1.00000
+ 294 2.66414 1.00000 2.66414 1.00000
+ 295 2.66964 1.00000 2.66964 1.00000
+ 296 2.82558 1.00000 2.82558 1.00000
+ 297 2.89002 1.00000 2.89002 1.00000
+ 298 2.98916 1.00000 2.98916 1.00000
+ 299 3.00881 1.00000 3.00881 1.00000
+ 300 3.02131 1.00000 3.02131 1.00000
+ 301 3.02879 1.00000 3.02879 1.00000
+ 302 3.04335 1.00000 3.04335 1.00000
+ 303 3.04824 1.00000 3.04824 1.00000
+ 304 3.07724 1.00000 3.07724 1.00000
+ 305 3.18981 1.00000 3.18981 1.00000
+ 306 3.22456 1.00000 3.22456 1.00000
+ 307 3.50090 1.00000 3.50090 1.00000
+ 308 3.51079 1.00000 3.51079 1.00000
+ 309 3.53539 1.00000 3.53539 1.00000
+ 310 3.54770 1.00000 3.54770 1.00000
+ 311 3.57488 1.00000 3.57488 1.00000
+ 312 3.58396 1.00000 3.58396 1.00000
+ 313 3.58841 1.00000 3.58841 1.00000
+ 314 3.59429 1.00000 3.59429 1.00000
+ 315 3.60215 1.00000 3.60215 1.00000
+ 316 3.62659 1.00000 3.62659 1.00000
+ 317 3.62803 1.00000 3.62803 1.00000
+ 318 3.68431 1.00000 3.68431 1.00000
+ 319 3.69056 1.00000 3.69056 1.00000
+ 320 3.70707 1.00000 3.70707 1.00000
+ 321 3.71871 1.00000 3.71871 1.00000
+ 322 3.71992 1.00000 3.71992 1.00000
+ 323 3.72655 1.00000 3.72655 1.00000
+ 324 3.77105 1.00000 3.77105 1.00000
+ 325 3.78101 1.00000 3.78101 1.00000
+ 326 3.80685 1.00000 3.80685 1.00000
+ 327 3.81861 1.00000 3.81861 1.00000
+ 328 3.83782 1.00000 3.83782 1.00000
+ 329 3.85794 1.00000 3.85794 1.00000
+ 330 3.88581 1.00000 3.88581 1.00000
+ 331 3.90037 1.00000 3.90037 1.00000
+ 332 3.90154 1.00000 3.90154 1.00000
+ 333 3.90156 1.00000 3.90156 1.00000
+ 334 3.91042 1.00000 3.91042 1.00000
+ 335 3.91287 1.00000 3.91287 1.00000
+ 336 3.94683 1.00000 3.94683 1.00000
+ 337 3.96518 1.00000 3.96518 1.00000
+ 338 3.97182 1.00000 3.97182 1.00000
+ 339 3.98062 1.00000 3.98062 1.00000
+ 340 3.99755 1.00000 3.99755 1.00000
+ 341 4.00234 1.00000 4.00234 1.00000
+ 342 4.00513 1.00000 4.00513 1.00000
+ 343 4.04659 1.00000 4.04659 1.00000
+ 344 4.05095 1.00000 4.05095 1.00000
+ 345 4.09170 1.00000 4.09170 1.00000
+ 346 4.09773 1.00000 4.09773 1.00000
+ 347 4.10900 1.00000 4.10900 1.00000
+ 348 4.13826 1.00000 4.13826 1.00000
+ 349 4.14109 1.00000 4.14109 1.00000
+ 350 4.15855 1.00000 4.15855 1.00000
+ 351 4.17089 1.00000 4.17089 1.00000
+ 352 4.17313 1.00000 4.17313 1.00000
+ 353 4.19601 1.00000 4.19601 1.00000
+ 354 4.24808 1.00000 4.24808 1.00000
+ 355 4.25140 1.00000 4.25140 1.00000
+ 356 4.25881 1.00000 4.25881 1.00000
+ 357 4.26063 1.00000 4.26063 1.00000
+ 358 4.30188 1.00000 4.30188 1.00000
+ 359 4.34447 1.00000 4.34447 1.00000
+ 360 4.34676 1.00000 4.34676 1.00000
+ 361 4.35732 1.00000 4.35732 1.00000
+ 362 4.36086 1.00000 4.36086 1.00000
+ 363 4.39735 1.00000 4.39735 1.00000
+ 364 4.41222 1.00000 4.41222 1.00000
+ 365 4.42324 1.00000 4.42324 1.00000
+ 366 4.50331 1.00000 4.50331 1.00000
+ 367 4.52051 1.00000 4.52051 1.00000
+ 368 4.53717 1.00000 4.53717 1.00000
+ 369 4.55429 1.00000 4.55429 1.00000
+ 370 4.62240 1.00000 4.62240 1.00000
+ 371 4.63541 1.00000 4.63541 1.00000
+ 372 4.64033 1.00000 4.64033 1.00000
+ 373 4.66194 1.00000 4.66194 1.00000
+ 374 4.68167 1.00000 4.68167 1.00000
+ 375 5.00442 1.00000 5.00442 1.00000
+ 376 5.04276 1.00000 5.04276 1.00000
+ 377 5.04608 1.00000 5.04608 1.00000
+ 378 5.05318 1.00000 5.05318 1.00000
+ 379 5.06075 1.00000 5.06075 1.00000
+ 380 9.68692 0.00000 9.68692 0.00000
+ 381 12.09341 0.00000 12.09341 0.00000
+ 382 12.12366 0.00000 12.12366 0.00000
+ 383 12.70528 0.00000 12.70528 0.00000
+ 384 12.70807 0.00000 12.70807 0.00000
+ 385 12.78867 0.00000 12.78867 0.00000
+ 386 12.80884 0.00000 12.80884 0.00000
+ 387 12.84497 0.00000 12.84497 0.00000
+ 388 12.84641 0.00000 12.84641 0.00000
+ 389 12.91553 0.00000 12.91553 0.00000
+ 390 12.92892 0.00000 12.92892 0.00000
+ 391 12.95064 0.00000 12.95064 0.00000
+ 392 13.02217 0.00000 13.02217 0.00000
+ 393 13.29018 0.00000 13.29018 0.00000
+ 394 13.34256 0.00000 13.34256 0.00000
+ 395 13.37448 0.00000 13.37448 0.00000
+ 396 13.47849 0.00000 13.47849 0.00000
+ 397 14.07182 0.00000 14.07182 0.00000
+ 398 14.11399 0.00000 14.11399 0.00000
+ 399 14.13445 0.00000 14.13445 0.00000
+ 400 14.14063 0.00000 14.14063 0.00000
+ 401 14.15545 0.00000 14.15545 0.00000
+ 402 14.15723 0.00000 14.15723 0.00000
+ 403 14.25934 0.00000 14.25934 0.00000
+ 404 14.70857 0.00000 14.70857 0.00000
+ 405 14.71940 0.00000 14.71940 0.00000
+ 406 14.73612 0.00000 14.73612 0.00000
+ 407 14.75290 0.00000 14.75290 0.00000
+ 408 14.75398 0.00000 14.75398 0.00000
+ 409 14.78655 0.00000 14.78655 0.00000
+ 410 14.94367 0.00000 14.94367 0.00000
+ 411 14.96357 0.00000 14.96357 0.00000
+ 412 15.07620 0.00000 15.07620 0.00000
+ 413 15.08514 0.00000 15.08514 0.00000
+ 414 15.08784 0.00000 15.08784 0.00000
+ 415 15.13343 0.00000 15.13343 0.00000
+ 416 15.13663 0.00000 15.13663 0.00000
+ 417 15.36994 0.00000 15.36994 0.00000
+ 418 15.40313 0.00000 15.40313 0.00000
+ 419 15.44808 0.00000 15.44808 0.00000
+ 420 15.47941 0.00000 15.47941 0.00000
+ 421 15.48036 0.00000 15.48036 0.00000
+ 422 15.50836 0.00000 15.50836 0.00000
+ 423 15.55883 0.00000 15.55883 0.00000
+ 424 15.58880 0.00000 15.58880 0.00000
+ 425 15.59534 0.00000 15.59534 0.00000
+ 426 15.65683 0.00000 15.65683 0.00000
+ 427 15.67243 0.00000 15.67243 0.00000
+ 428 15.67883 0.00000 15.67883 0.00000
+ 429 15.68509 0.00000 15.68509 0.00000
+ 430 15.75353 0.00000 15.75353 0.00000
+ 431 16.08928 0.00000 16.08928 0.00000
+ 432 16.11052 0.00000 16.11052 0.00000
+ 433 16.15560 0.00000 16.15560 0.00000
+ 434 16.19303 0.00000 16.19303 0.00000
+ 435 16.21250 0.00000 16.21250 0.00000
+ 436 16.23580 0.00000 16.23580 0.00000
+ 437 16.27356 0.00000 16.27356 0.00000
+ 438 16.27673 0.00000 16.27673 0.00000
+ 439 16.51373 0.00000 16.51373 0.00000
+ 440 16.51784 0.00000 16.51784 0.00000
+ 441 16.56375 0.00000 16.56375 0.00000
+ 442 16.58792 0.00000 16.58792 0.00000
+ 443 16.59761 0.00000 16.59761 0.00000
+ 444 16.61674 0.00000 16.61674 0.00000
+ 445 16.66760 0.00000 16.66760 0.00000
+ 446 16.67873 0.00000 16.67873 0.00000
+ 447 16.68365 0.00000 16.68365 0.00000
+ 448 16.70637 0.00000 16.70637 0.00000
+ 449 16.73805 0.00000 16.73805 0.00000
+ 450 16.75412 0.00000 16.75412 0.00000
+ 451 16.77775 0.00000 16.77775 0.00000
+ 452 16.85862 0.00000 16.85862 0.00000
+ 453 17.02376 0.00000 17.02376 0.00000
+ 454 17.03177 0.00000 17.03177 0.00000
+ 455 17.04828 0.00000 17.04828 0.00000
+ 456 17.08744 0.00000 17.08744 0.00000
+ 457 17.10682 0.00000 17.10682 0.00000
+ 458 17.11910 0.00000 17.11910 0.00000
+ 459 17.28196 0.00000 17.28196 0.00000
+
+Fermi level: 7.45581
+
+Gap: 4.626 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00499 0.03322 -0.00331
+ 1 Mg 0.02666 0.00451 -0.01472
+ 2 Mg 0.01366 -0.03007 -0.00699
+ 3 Mg 0.00942 0.00159 -0.00520
+ 4 Mg 0.05147 0.00458 -0.01246
+ 5 Mg -0.01519 -0.01323 0.04596
+ 6 Mg -0.01987 0.00271 -0.00893
+ 7 Mg 0.00261 0.00044 -0.00144
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.01955 0.01440 0.00526
+ 10 Mg -0.04901 0.00238 -0.01052
+ 11 Mg -0.00988 0.05103 0.01661
+ 12 Mg 0.00537 0.00091 -0.00296
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.01024 -0.00695 0.01643
+ 15 Mg -0.03473 0.01182 -0.03978
+ 16 Mg 0.00907 -0.00956 -0.02106
+ 17 Mg 0.00185 0.00638 -0.02092
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00185 -0.00638 0.02092
+ 20 Mg -0.00320 -0.02524 -0.01352
+ 21 Mg 0.01857 -0.01455 0.04870
+ 22 Mg 0.03721 0.01041 -0.03649
+ 23 Mg 0.00576 0.05368 0.00798
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.00576 -0.05368 -0.00798
+ 26 Mg -0.03721 -0.01041 0.03649
+ 27 Mg -0.01857 0.01455 -0.04870
+ 28 Mg 0.00320 0.02524 0.01352
+ 29 Mg -0.00261 -0.00044 0.00144
+ 30 Mg 0.01987 -0.00271 0.00893
+ 31 Mg -0.00907 0.00956 0.02106
+ 32 Mg 0.03473 -0.01182 0.03978
+ 33 Mg -0.01024 0.00695 -0.01643
+ 34 Mg -0.00537 -0.00091 0.00296
+ 35 Mg 0.00988 -0.05103 -0.01661
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.04901 -0.00238 0.01052
+ 38 Mg -0.01955 -0.01440 -0.00526
+ 39 Mg -0.02666 -0.00451 0.01472
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.01519 0.01323 -0.04596
+ 42 Mg -0.05147 -0.00458 0.01246
+ 43 Mg -0.00942 -0.00159 0.00520
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.01366 0.03007 0.00699
+ 46 Mg -0.00499 -0.03322 0.00331
+ 47 O -0.03587 0.02140 -0.05301
+ 48 O 0.03144 0.01479 -0.05643
+ 49 O 0.00821 -0.00865 -0.03002
+ 50 O -0.00134 -0.00654 -0.00146
+ 51 O -0.03144 -0.01479 0.05643
+ 52 O -0.03467 -0.01702 0.05750
+ 53 O 0.03587 -0.02140 0.05301
+ 54 O -0.00090 -0.00318 0.00912
+ 55 O -0.06927 -0.00055 -0.00012
+ 56 O 0.00134 0.00654 0.00146
+ 57 O 0.02385 0.01846 -0.04075
+ 58 O -0.00821 0.00865 0.03002
+ 59 O -0.02627 0.01161 0.02913
+ 60 O 0.05035 -0.00592 -0.00021
+ 61 O 0.00431 -0.00110 0.00748
+ 62 O -0.00377 -0.00571 -0.00283
+ 63 O -0.00880 0.00154 -0.00376
+ 64 O 0.03139 -0.02216 0.05548
+ 65 O 0.00256 -0.00064 0.00444
+ 66 O -0.00099 0.00491 0.00545
+ 67 O 0.01891 -0.02718 0.02594
+ 68 O 0.02380 -0.05277 0.01781
+ 69 O -0.03431 -0.02185 0.00432
+ 70 O 0.02677 0.01456 0.01071
+ 71 O -0.00083 0.01244 0.00230
+ 72 O -0.01623 0.05405 -0.02199
+ 73 O 0.06620 0.00172 0.00253
+ 74 O 0.00099 -0.00491 -0.00545
+ 75 O -0.00256 0.00064 -0.00444
+ 76 O 0.00880 -0.00154 0.00376
+ 77 O 0.00377 0.00571 0.00283
+ 78 O -0.00431 0.00110 -0.00748
+ 79 O -0.00112 0.00612 0.00282
+ 80 O 0.01623 -0.05405 0.02199
+ 81 O 0.00083 -0.01244 -0.00230
+ 82 O 0.03431 0.02185 -0.00432
+ 83 O -0.02380 0.05277 -0.01781
+ 84 O -0.01891 0.02718 -0.02594
+ 85 O 0.06927 0.00055 0.00012
+ 86 O 0.00090 0.00318 -0.00912
+ 87 O -0.06620 -0.00172 -0.00253
+ 88 O 0.03467 0.01702 -0.05750
+ 89 O -0.05035 0.00592 0.00021
+ 90 O 0.02627 -0.01161 -0.02913
+ 91 O 0.00112 -0.00612 -0.00282
+ 92 O -0.02385 -0.01846 0.04075
+ 93 O -0.03139 0.02216 -0.05548
+ 94 O -0.02677 -0.01456 -0.01071
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ Mg O MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.306986 0.060361 7.817478 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.642220 -2.183098 7.129967 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.187289 5.280738 7.821285 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436593 2.892072 7.095893 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.870153 0.136005 7.791698 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715945 0.564438 6.389648 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.643062 -2.182842 7.131091 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000216 -1.736445 5.671204 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023033 5.199611 7.795477 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.581606 5.655068 6.380251 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712034 2.907647 7.096395 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.851516 3.329029 5.668794 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.412963 0.597081 6.365134 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.846964 1.005974 4.949917 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.724056 1.451001 3.566433 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.137025 -1.761286 5.754293 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000445 -0.843436 2.752692 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.594738 5.703169 6.446397 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004009 6.083791 4.977727 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.558192 6.524588 3.537613 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.283133 3.342242 5.677013 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.858747 4.182509 2.829971 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.982579 1.000162 4.969371 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420378 1.440960 3.529257 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.829649 1.821582 2.060588 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136364 -0.868277 2.835781 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.493518 -0.421879 1.375894 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.148443 6.073750 4.940552 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.577423 6.518777 3.557068 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.011424 6.927670 2.141850 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.275903 4.195721 2.838190 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712352 4.617104 1.410590 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.005992 1.869683 2.126734 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.447419 2.325140 0.711507 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.778800 -0.421624 1.377018 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140331 6.960313 2.117337 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.554233 7.388746 0.715287 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.860980 4.632679 1.411092 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.611676 2.244013 0.685699 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.731373 7.464390 0.689507 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.277485 -0.137429 4.592747 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.284089 7.671690 3.882180 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.418534 4.907747 4.595760 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136562 2.607943 3.898876 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.859702 -0.146939 4.624804 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.834530 0.288257 3.203230 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.853099 7.662180 3.914237 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848175 8.102206 2.480888 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.262212 8.533359 1.068212 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712175 4.916808 4.608109 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.989738 5.352870 3.188301 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.005852 2.617004 3.911224 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.688149 3.053281 2.488832 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136292 3.473697 1.066973 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.710078 0.291075 3.186796 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.919922 0.773575 1.895523 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.848388 1.158860 0.355317 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.725129 8.097980 2.490921 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.795992 8.425080 1.137765 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.590920 6.285768 8.131476 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856425 5.353165 3.190412 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.717973 5.770792 1.779982 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.981661 6.203262 0.362142 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.572344 3.050820 2.494386 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000329 3.471947 1.062467 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.554598 1.316547 8.155583 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.296809 0.724671 1.778140 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.833466 1.238983 0.375509 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.220379 -0.900329 7.369219 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.424002 6.365891 8.151668 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.344308 6.751176 6.611461 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.714309 7.233676 5.320189 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425326 5.785204 1.771939 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.869789 6.208203 0.351402 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424715 4.052804 7.444518 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.557274 1.321489 8.144843 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.142360 1.753959 6.727003 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567962 2.171586 5.316573 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.837825 -1.008608 7.438773 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.423789 -0.577455 6.026097 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.872422 6.800080 6.728845 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.410144 7.236494 5.303755 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711905 4.051054 7.440012 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.263762 4.471470 6.018153 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000939 1.739547 6.735046 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.565351 2.171881 5.318684 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.699258 -0.573229 6.016064 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.852043 4.473931 6.012598 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:17:00 -473.930323 -3.95 -0.0000
+iter: 2 16:17:07 -473.930333 -4.90 -3.77 -0.0000
+iter: 3 16:17:13 -473.930054c -4.93 -3.78 -0.0000
+iter: 4 16:17:19 -473.930052c -5.91 -4.35c +0.0000
+iter: 5 16:17:25 -473.930036c -6.91 -4.36c +0.0000
+iter: 6 16:17:32 -473.930040c -6.86 -4.43c -0.0000
+iter: 7 16:17:39 -473.930028c -7.12 -4.55c -0.0000
+iter: 8 16:17:45 -473.930027c -7.36 -4.90c -0.0000
+iter: 9 16:17:52 -473.930026c -7.99c -5.16c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (-0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +272.619065
+Potential: -55.317560
+External: +0.000000
+XC: -683.841020
+Entropy (-ST): -0.000000
+Local: -7.390511
+SIC: +0.000000
+--------------------------
+Free energy: -473.930026
+Extrapolated: -473.930026
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.60904 1.00000 -67.60904 1.00000
+ 1 -67.60258 1.00000 -67.60258 1.00000
+ 2 -67.60246 1.00000 -67.60246 1.00000
+ 3 -67.60118 1.00000 -67.60118 1.00000
+ 4 -67.60113 1.00000 -67.60113 1.00000
+ 5 -67.59813 1.00000 -67.59813 1.00000
+ 6 -67.59774 1.00000 -67.59774 1.00000
+ 7 -67.59656 1.00000 -67.59656 1.00000
+ 8 -67.59628 1.00000 -67.59628 1.00000
+ 9 -67.59453 1.00000 -67.59453 1.00000
+ 10 -67.59363 1.00000 -67.59363 1.00000
+ 11 -67.59241 1.00000 -67.59241 1.00000
+ 12 -67.59209 1.00000 -67.59209 1.00000
+ 13 -67.59108 1.00000 -67.59108 1.00000
+ 14 -67.59083 1.00000 -67.59083 1.00000
+ 15 -67.59036 1.00000 -67.59036 1.00000
+ 16 -67.59016 1.00000 -67.59016 1.00000
+ 17 -67.58150 1.00000 -67.58150 1.00000
+ 18 -67.58148 1.00000 -67.58148 1.00000
+ 19 -67.58131 1.00000 -67.58131 1.00000
+ 20 -67.58127 1.00000 -67.58127 1.00000
+ 21 -67.57829 1.00000 -67.57829 1.00000
+ 22 -67.56615 1.00000 -67.56615 1.00000
+ 23 -67.56612 1.00000 -67.56612 1.00000
+ 24 -67.49584 1.00000 -67.49584 1.00000
+ 25 -67.49583 1.00000 -67.49583 1.00000
+ 26 -67.49435 1.00000 -67.49435 1.00000
+ 27 -67.42508 1.00000 -67.42508 1.00000
+ 28 -67.42506 1.00000 -67.42506 1.00000
+ 29 -67.41120 1.00000 -67.41120 1.00000
+ 30 -67.40973 1.00000 -67.40973 1.00000
+ 31 -67.40932 1.00000 -67.40932 1.00000
+ 32 -67.40788 1.00000 -67.40788 1.00000
+ 33 -67.40735 1.00000 -67.40735 1.00000
+ 34 -67.40727 1.00000 -67.40727 1.00000
+ 35 -67.40582 1.00000 -67.40582 1.00000
+ 36 -67.40509 1.00000 -67.40509 1.00000
+ 37 -67.40500 1.00000 -67.40500 1.00000
+ 38 -67.40484 1.00000 -67.40484 1.00000
+ 39 -67.39747 1.00000 -67.39747 1.00000
+ 40 -67.39737 1.00000 -67.39737 1.00000
+ 41 -67.26044 1.00000 -67.26044 1.00000
+ 42 -67.26042 1.00000 -67.26042 1.00000
+ 43 -67.26042 1.00000 -67.26042 1.00000
+ 44 -67.26039 1.00000 -67.26039 1.00000
+ 45 -67.25104 1.00000 -67.25104 1.00000
+ 46 -67.25104 1.00000 -67.25104 1.00000
+ 47 -34.41982 1.00000 -34.41982 1.00000
+ 48 -34.40628 1.00000 -34.40628 1.00000
+ 49 -34.40159 1.00000 -34.40159 1.00000
+ 50 -34.40152 1.00000 -34.40152 1.00000
+ 51 -34.39997 1.00000 -34.39997 1.00000
+ 52 -34.39713 1.00000 -34.39713 1.00000
+ 53 -34.39662 1.00000 -34.39662 1.00000
+ 54 -34.39541 1.00000 -34.39541 1.00000
+ 55 -34.39530 1.00000 -34.39530 1.00000
+ 56 -34.39278 1.00000 -34.39278 1.00000
+ 57 -34.39264 1.00000 -34.39264 1.00000
+ 58 -34.39111 1.00000 -34.39111 1.00000
+ 59 -34.39099 1.00000 -34.39099 1.00000
+ 60 -34.38911 1.00000 -34.38911 1.00000
+ 61 -34.38798 1.00000 -34.38798 1.00000
+ 62 -34.38755 1.00000 -34.38755 1.00000
+ 63 -34.38690 1.00000 -34.38690 1.00000
+ 64 -34.38612 1.00000 -34.38612 1.00000
+ 65 -34.38506 1.00000 -34.38506 1.00000
+ 66 -34.38399 1.00000 -34.38399 1.00000
+ 67 -34.38085 1.00000 -34.38085 1.00000
+ 68 -34.37986 1.00000 -34.37986 1.00000
+ 69 -34.37919 1.00000 -34.37919 1.00000
+ 70 -34.37703 1.00000 -34.37703 1.00000
+ 71 -34.37650 1.00000 -34.37650 1.00000
+ 72 -34.37525 1.00000 -34.37525 1.00000
+ 73 -34.37457 1.00000 -34.37457 1.00000
+ 74 -34.37445 1.00000 -34.37445 1.00000
+ 75 -34.37411 1.00000 -34.37411 1.00000
+ 76 -34.37310 1.00000 -34.37310 1.00000
+ 77 -34.37184 1.00000 -34.37184 1.00000
+ 78 -34.37136 1.00000 -34.37136 1.00000
+ 79 -34.36904 1.00000 -34.36904 1.00000
+ 80 -34.36854 1.00000 -34.36854 1.00000
+ 81 -34.36819 1.00000 -34.36819 1.00000
+ 82 -34.36788 1.00000 -34.36788 1.00000
+ 83 -34.36599 1.00000 -34.36599 1.00000
+ 84 -34.36573 1.00000 -34.36573 1.00000
+ 85 -34.36425 1.00000 -34.36425 1.00000
+ 86 -34.36282 1.00000 -34.36282 1.00000
+ 87 -34.36235 1.00000 -34.36235 1.00000
+ 88 -34.36085 1.00000 -34.36085 1.00000
+ 89 -34.36082 1.00000 -34.36082 1.00000
+ 90 -34.36078 1.00000 -34.36078 1.00000
+ 91 -34.36009 1.00000 -34.36009 1.00000
+ 92 -34.35982 1.00000 -34.35982 1.00000
+ 93 -34.35803 1.00000 -34.35803 1.00000
+ 94 -34.35707 1.00000 -34.35707 1.00000
+ 95 -34.35588 1.00000 -34.35588 1.00000
+ 96 -34.35437 1.00000 -34.35437 1.00000
+ 97 -34.35381 1.00000 -34.35381 1.00000
+ 98 -34.35335 1.00000 -34.35335 1.00000
+ 99 -34.35299 1.00000 -34.35299 1.00000
+ 100 -34.35187 1.00000 -34.35187 1.00000
+ 101 -34.35128 1.00000 -34.35128 1.00000
+ 102 -34.35092 1.00000 -34.35092 1.00000
+ 103 -34.35072 1.00000 -34.35072 1.00000
+ 104 -34.34985 1.00000 -34.34985 1.00000
+ 105 -34.34957 1.00000 -34.34957 1.00000
+ 106 -34.34877 1.00000 -34.34877 1.00000
+ 107 -34.34671 1.00000 -34.34671 1.00000
+ 108 -34.34641 1.00000 -34.34641 1.00000
+ 109 -34.34454 1.00000 -34.34454 1.00000
+ 110 -34.34427 1.00000 -34.34427 1.00000
+ 111 -34.34342 1.00000 -34.34342 1.00000
+ 112 -34.34261 1.00000 -34.34261 1.00000
+ 113 -34.34201 1.00000 -34.34201 1.00000
+ 114 -34.34186 1.00000 -34.34186 1.00000
+ 115 -34.33446 1.00000 -34.33446 1.00000
+ 116 -34.33390 1.00000 -34.33390 1.00000
+ 117 -34.33030 1.00000 -34.33030 1.00000
+ 118 -34.32957 1.00000 -34.32957 1.00000
+ 119 -34.27351 1.00000 -34.27351 1.00000
+ 120 -34.27160 1.00000 -34.27160 1.00000
+ 121 -34.27030 1.00000 -34.27030 1.00000
+ 122 -34.27020 1.00000 -34.27020 1.00000
+ 123 -34.26922 1.00000 -34.26922 1.00000
+ 124 -34.26627 1.00000 -34.26627 1.00000
+ 125 -34.26598 1.00000 -34.26598 1.00000
+ 126 -34.26284 1.00000 -34.26284 1.00000
+ 127 -34.26192 1.00000 -34.26192 1.00000
+ 128 -34.23060 1.00000 -34.23060 1.00000
+ 129 -34.22045 1.00000 -34.22045 1.00000
+ 130 -34.21991 1.00000 -34.21991 1.00000
+ 131 -34.21702 1.00000 -34.21702 1.00000
+ 132 -34.20958 1.00000 -34.20958 1.00000
+ 133 -34.20867 1.00000 -34.20867 1.00000
+ 134 -34.20573 1.00000 -34.20573 1.00000
+ 135 -34.20340 1.00000 -34.20340 1.00000
+ 136 -34.20332 1.00000 -34.20332 1.00000
+ 137 -34.20137 1.00000 -34.20137 1.00000
+ 138 -34.20057 1.00000 -34.20057 1.00000
+ 139 -34.19864 1.00000 -34.19864 1.00000
+ 140 -34.19852 1.00000 -34.19852 1.00000
+ 141 -34.19622 1.00000 -34.19622 1.00000
+ 142 -34.19056 1.00000 -34.19056 1.00000
+ 143 -34.18998 1.00000 -34.18998 1.00000
+ 144 -34.18995 1.00000 -34.18995 1.00000
+ 145 -34.18972 1.00000 -34.18972 1.00000
+ 146 -34.18795 1.00000 -34.18795 1.00000
+ 147 -34.18778 1.00000 -34.18778 1.00000
+ 148 -34.18716 1.00000 -34.18716 1.00000
+ 149 -34.18691 1.00000 -34.18691 1.00000
+ 150 -34.18263 1.00000 -34.18263 1.00000
+ 151 -34.17924 1.00000 -34.17924 1.00000
+ 152 -34.17242 1.00000 -34.17242 1.00000
+ 153 -34.17036 1.00000 -34.17036 1.00000
+ 154 -34.17033 1.00000 -34.17033 1.00000
+ 155 -34.16913 1.00000 -34.16913 1.00000
+ 156 -34.16880 1.00000 -34.16880 1.00000
+ 157 -34.16853 1.00000 -34.16853 1.00000
+ 158 -34.16408 1.00000 -34.16408 1.00000
+ 159 -34.16332 1.00000 -34.16332 1.00000
+ 160 -34.16247 1.00000 -34.16247 1.00000
+ 161 -34.16210 1.00000 -34.16210 1.00000
+ 162 -34.16044 1.00000 -34.16044 1.00000
+ 163 -34.15974 1.00000 -34.15974 1.00000
+ 164 -34.15698 1.00000 -34.15698 1.00000
+ 165 -34.15503 1.00000 -34.15503 1.00000
+ 166 -34.15455 1.00000 -34.15455 1.00000
+ 167 -34.15263 1.00000 -34.15263 1.00000
+ 168 -34.14998 1.00000 -34.14998 1.00000
+ 169 -34.14561 1.00000 -34.14561 1.00000
+ 170 -34.04791 1.00000 -34.04791 1.00000
+ 171 -34.04710 1.00000 -34.04710 1.00000
+ 172 -34.04692 1.00000 -34.04692 1.00000
+ 173 -34.04666 1.00000 -34.04666 1.00000
+ 174 -34.04646 1.00000 -34.04646 1.00000
+ 175 -34.04620 1.00000 -34.04620 1.00000
+ 176 -34.04612 1.00000 -34.04612 1.00000
+ 177 -34.04569 1.00000 -34.04569 1.00000
+ 178 -34.03776 1.00000 -34.03776 1.00000
+ 179 -34.03763 1.00000 -34.03763 1.00000
+ 180 -34.03757 1.00000 -34.03757 1.00000
+ 181 -34.03647 1.00000 -34.03647 1.00000
+ 182 -34.01387 1.00000 -34.01387 1.00000
+ 183 -34.01267 1.00000 -34.01267 1.00000
+ 184 -34.01230 1.00000 -34.01230 1.00000
+ 185 -34.01153 1.00000 -34.01153 1.00000
+ 186 -34.00331 1.00000 -34.00331 1.00000
+ 187 -34.00322 1.00000 -34.00322 1.00000
+ 188 -12.68171 1.00000 -12.68171 1.00000
+ 189 -12.09393 1.00000 -12.09393 1.00000
+ 190 -12.08400 1.00000 -12.08400 1.00000
+ 191 -12.03592 1.00000 -12.03592 1.00000
+ 192 -12.00551 1.00000 -12.00551 1.00000
+ 193 -11.98230 1.00000 -11.98230 1.00000
+ 194 -11.96825 1.00000 -11.96825 1.00000
+ 195 -11.92484 1.00000 -11.92484 1.00000
+ 196 -11.89061 1.00000 -11.89061 1.00000
+ 197 -11.84572 1.00000 -11.84572 1.00000
+ 198 -11.79663 1.00000 -11.79663 1.00000
+ 199 -11.79188 1.00000 -11.79188 1.00000
+ 200 -11.69320 1.00000 -11.69320 1.00000
+ 201 -11.61076 1.00000 -11.61076 1.00000
+ 202 -11.58290 1.00000 -11.58290 1.00000
+ 203 -11.58238 1.00000 -11.58238 1.00000
+ 204 -11.53589 1.00000 -11.53589 1.00000
+ 205 -11.47852 1.00000 -11.47852 1.00000
+ 206 -11.43269 1.00000 -11.43269 1.00000
+ 207 -11.41330 1.00000 -11.41330 1.00000
+ 208 -11.39862 1.00000 -11.39862 1.00000
+ 209 -11.38734 1.00000 -11.38734 1.00000
+ 210 -11.37831 1.00000 -11.37831 1.00000
+ 211 -11.36810 1.00000 -11.36810 1.00000
+ 212 -11.33826 1.00000 -11.33826 1.00000
+ 213 -11.29232 1.00000 -11.29232 1.00000
+ 214 -11.29050 1.00000 -11.29050 1.00000
+ 215 -11.28213 1.00000 -11.28213 1.00000
+ 216 -11.26929 1.00000 -11.26929 1.00000
+ 217 -11.26105 1.00000 -11.26105 1.00000
+ 218 -11.26068 1.00000 -11.26068 1.00000
+ 219 -11.24769 1.00000 -11.24769 1.00000
+ 220 -11.24130 1.00000 -11.24130 1.00000
+ 221 -11.23659 1.00000 -11.23659 1.00000
+ 222 -11.22164 1.00000 -11.22164 1.00000
+ 223 -11.19908 1.00000 -11.19908 1.00000
+ 224 -11.19810 1.00000 -11.19810 1.00000
+ 225 -11.18432 1.00000 -11.18432 1.00000
+ 226 -11.17367 1.00000 -11.17367 1.00000
+ 227 -11.16530 1.00000 -11.16530 1.00000
+ 228 -11.14744 1.00000 -11.14744 1.00000
+ 229 -11.13850 1.00000 -11.13850 1.00000
+ 230 -10.86709 1.00000 -10.86709 1.00000
+ 231 -10.72192 1.00000 -10.72192 1.00000
+ 232 -10.70636 1.00000 -10.70636 1.00000
+ 233 -10.70097 1.00000 -10.70097 1.00000
+ 234 -10.65475 1.00000 -10.65475 1.00000
+ 235 -10.65214 1.00000 -10.65214 1.00000
+ 236 0.17383 1.00000 0.17383 1.00000
+ 237 0.17448 1.00000 0.17448 1.00000
+ 238 0.17495 1.00000 0.17495 1.00000
+ 239 0.28457 1.00000 0.28457 1.00000
+ 240 0.72153 1.00000 0.72153 1.00000
+ 241 0.72867 1.00000 0.72867 1.00000
+ 242 0.72872 1.00000 0.72872 1.00000
+ 243 1.00794 1.00000 1.00794 1.00000
+ 244 1.00847 1.00000 1.00847 1.00000
+ 245 1.01501 1.00000 1.01501 1.00000
+ 246 1.01505 1.00000 1.01505 1.00000
+ 247 1.06387 1.00000 1.06387 1.00000
+ 248 1.12493 1.00000 1.12493 1.00000
+ 249 1.17607 1.00000 1.17607 1.00000
+ 250 1.20185 1.00000 1.20185 1.00000
+ 251 1.20546 1.00000 1.20546 1.00000
+ 252 1.24322 1.00000 1.24322 1.00000
+ 253 1.25446 1.00000 1.25446 1.00000
+ 254 1.26040 1.00000 1.26040 1.00000
+ 255 1.28365 1.00000 1.28365 1.00000
+ 256 1.28482 1.00000 1.28482 1.00000
+ 257 1.30329 1.00000 1.30329 1.00000
+ 258 1.32887 1.00000 1.32887 1.00000
+ 259 1.34408 1.00000 1.34408 1.00000
+ 260 1.37065 1.00000 1.37065 1.00000
+ 261 1.38178 1.00000 1.38178 1.00000
+ 262 1.39865 1.00000 1.39865 1.00000
+ 263 1.41810 1.00000 1.41810 1.00000
+ 264 1.44271 1.00000 1.44271 1.00000
+ 265 1.52014 1.00000 1.52014 1.00000
+ 266 1.52630 1.00000 1.52630 1.00000
+ 267 1.56851 1.00000 1.56851 1.00000
+ 268 1.57202 1.00000 1.57202 1.00000
+ 269 1.61591 1.00000 1.61591 1.00000
+ 270 1.72642 1.00000 1.72642 1.00000
+ 271 1.74568 1.00000 1.74568 1.00000
+ 272 1.79542 1.00000 1.79542 1.00000
+ 273 1.80623 1.00000 1.80623 1.00000
+ 274 1.85156 1.00000 1.85156 1.00000
+ 275 1.93943 1.00000 1.93943 1.00000
+ 276 1.96662 1.00000 1.96662 1.00000
+ 277 2.04962 1.00000 2.04962 1.00000
+ 278 2.07237 1.00000 2.07237 1.00000
+ 279 2.08493 1.00000 2.08493 1.00000
+ 280 2.13863 1.00000 2.13863 1.00000
+ 281 2.18404 1.00000 2.18404 1.00000
+ 282 2.18576 1.00000 2.18576 1.00000
+ 283 2.21434 1.00000 2.21434 1.00000
+ 284 2.23846 1.00000 2.23846 1.00000
+ 285 2.24312 1.00000 2.24312 1.00000
+ 286 2.28225 1.00000 2.28225 1.00000
+ 287 2.32255 1.00000 2.32255 1.00000
+ 288 2.35405 1.00000 2.35405 1.00000
+ 289 2.41228 1.00000 2.41228 1.00000
+ 290 2.45197 1.00000 2.45197 1.00000
+ 291 2.54970 1.00000 2.54970 1.00000
+ 292 2.61408 1.00000 2.61408 1.00000
+ 293 2.65312 1.00000 2.65312 1.00000
+ 294 2.65939 1.00000 2.65939 1.00000
+ 295 2.67010 1.00000 2.67010 1.00000
+ 296 2.82399 1.00000 2.82399 1.00000
+ 297 2.89062 1.00000 2.89062 1.00000
+ 298 2.98966 1.00000 2.98966 1.00000
+ 299 3.01336 1.00000 3.01336 1.00000
+ 300 3.02195 1.00000 3.02195 1.00000
+ 301 3.02915 1.00000 3.02915 1.00000
+ 302 3.04459 1.00000 3.04459 1.00000
+ 303 3.04969 1.00000 3.04969 1.00000
+ 304 3.07511 1.00000 3.07511 1.00000
+ 305 3.18919 1.00000 3.18919 1.00000
+ 306 3.22163 1.00000 3.22163 1.00000
+ 307 3.50624 1.00000 3.50624 1.00000
+ 308 3.51261 1.00000 3.51261 1.00000
+ 309 3.53653 1.00000 3.53653 1.00000
+ 310 3.55109 1.00000 3.55109 1.00000
+ 311 3.57434 1.00000 3.57434 1.00000
+ 312 3.58148 1.00000 3.58148 1.00000
+ 313 3.59064 1.00000 3.59064 1.00000
+ 314 3.59757 1.00000 3.59757 1.00000
+ 315 3.60121 1.00000 3.60121 1.00000
+ 316 3.62362 1.00000 3.62362 1.00000
+ 317 3.62857 1.00000 3.62857 1.00000
+ 318 3.68884 1.00000 3.68884 1.00000
+ 319 3.69336 1.00000 3.69336 1.00000
+ 320 3.70859 1.00000 3.70859 1.00000
+ 321 3.71925 1.00000 3.71925 1.00000
+ 322 3.72570 1.00000 3.72570 1.00000
+ 323 3.72886 1.00000 3.72886 1.00000
+ 324 3.77100 1.00000 3.77100 1.00000
+ 325 3.78114 1.00000 3.78114 1.00000
+ 326 3.80724 1.00000 3.80724 1.00000
+ 327 3.81946 1.00000 3.81946 1.00000
+ 328 3.83738 1.00000 3.83738 1.00000
+ 329 3.85843 1.00000 3.85843 1.00000
+ 330 3.88430 1.00000 3.88430 1.00000
+ 331 3.89701 1.00000 3.89701 1.00000
+ 332 3.89999 1.00000 3.89999 1.00000
+ 333 3.90202 1.00000 3.90202 1.00000
+ 334 3.90805 1.00000 3.90805 1.00000
+ 335 3.91687 1.00000 3.91687 1.00000
+ 336 3.94522 1.00000 3.94522 1.00000
+ 337 3.96888 1.00000 3.96888 1.00000
+ 338 3.97059 1.00000 3.97059 1.00000
+ 339 3.98073 1.00000 3.98073 1.00000
+ 340 4.00109 1.00000 4.00109 1.00000
+ 341 4.00193 1.00000 4.00193 1.00000
+ 342 4.00472 1.00000 4.00472 1.00000
+ 343 4.04445 1.00000 4.04445 1.00000
+ 344 4.04980 1.00000 4.04980 1.00000
+ 345 4.08739 1.00000 4.08739 1.00000
+ 346 4.09583 1.00000 4.09583 1.00000
+ 347 4.10607 1.00000 4.10607 1.00000
+ 348 4.13814 1.00000 4.13814 1.00000
+ 349 4.13923 1.00000 4.13923 1.00000
+ 350 4.15748 1.00000 4.15748 1.00000
+ 351 4.17392 1.00000 4.17392 1.00000
+ 352 4.17438 1.00000 4.17438 1.00000
+ 353 4.19306 1.00000 4.19306 1.00000
+ 354 4.24686 1.00000 4.24686 1.00000
+ 355 4.24843 1.00000 4.24843 1.00000
+ 356 4.26092 1.00000 4.26092 1.00000
+ 357 4.26187 1.00000 4.26187 1.00000
+ 358 4.30091 1.00000 4.30091 1.00000
+ 359 4.34034 1.00000 4.34034 1.00000
+ 360 4.34379 1.00000 4.34379 1.00000
+ 361 4.35623 1.00000 4.35623 1.00000
+ 362 4.35825 1.00000 4.35825 1.00000
+ 363 4.39127 1.00000 4.39127 1.00000
+ 364 4.41101 1.00000 4.41101 1.00000
+ 365 4.42202 1.00000 4.42202 1.00000
+ 366 4.50576 1.00000 4.50576 1.00000
+ 367 4.51979 1.00000 4.51979 1.00000
+ 368 4.53330 1.00000 4.53330 1.00000
+ 369 4.54945 1.00000 4.54945 1.00000
+ 370 4.62701 1.00000 4.62701 1.00000
+ 371 4.63786 1.00000 4.63786 1.00000
+ 372 4.63820 1.00000 4.63820 1.00000
+ 373 4.66508 1.00000 4.66508 1.00000
+ 374 4.67976 1.00000 4.67976 1.00000
+ 375 4.99908 1.00000 4.99908 1.00000
+ 376 5.03803 1.00000 5.03803 1.00000
+ 377 5.04384 1.00000 5.04384 1.00000
+ 378 5.04948 1.00000 5.04948 1.00000
+ 379 5.05644 1.00000 5.05644 1.00000
+ 380 9.68797 0.00000 9.68797 0.00000
+ 381 12.09526 0.00000 12.09526 0.00000
+ 382 12.12275 0.00000 12.12275 0.00000
+ 383 12.70728 0.00000 12.70728 0.00000
+ 384 12.71008 0.00000 12.71008 0.00000
+ 385 12.78979 0.00000 12.78979 0.00000
+ 386 12.80743 0.00000 12.80743 0.00000
+ 387 12.84775 0.00000 12.84775 0.00000
+ 388 12.84943 0.00000 12.84943 0.00000
+ 389 12.92194 0.00000 12.92194 0.00000
+ 390 12.92608 0.00000 12.92608 0.00000
+ 391 12.95115 0.00000 12.95115 0.00000
+ 392 13.02275 0.00000 13.02275 0.00000
+ 393 13.29354 0.00000 13.29354 0.00000
+ 394 13.33664 0.00000 13.33664 0.00000
+ 395 13.37558 0.00000 13.37558 0.00000
+ 396 13.47493 0.00000 13.47493 0.00000
+ 397 14.07578 0.00000 14.07578 0.00000
+ 398 14.11783 0.00000 14.11783 0.00000
+ 399 14.13682 0.00000 14.13682 0.00000
+ 400 14.13897 0.00000 14.13897 0.00000
+ 401 14.15498 0.00000 14.15498 0.00000
+ 402 14.15842 0.00000 14.15842 0.00000
+ 403 14.25803 0.00000 14.25803 0.00000
+ 404 14.71131 0.00000 14.71131 0.00000
+ 405 14.71848 0.00000 14.71848 0.00000
+ 406 14.73898 0.00000 14.73898 0.00000
+ 407 14.75138 0.00000 14.75138 0.00000
+ 408 14.75242 0.00000 14.75242 0.00000
+ 409 14.78661 0.00000 14.78661 0.00000
+ 410 14.94053 0.00000 14.94053 0.00000
+ 411 14.96086 0.00000 14.96086 0.00000
+ 412 15.07670 0.00000 15.07670 0.00000
+ 413 15.08214 0.00000 15.08214 0.00000
+ 414 15.09017 0.00000 15.09017 0.00000
+ 415 15.13319 0.00000 15.13319 0.00000
+ 416 15.13841 0.00000 15.13841 0.00000
+ 417 15.36847 0.00000 15.36847 0.00000
+ 418 15.40569 0.00000 15.40569 0.00000
+ 419 15.45631 0.00000 15.45631 0.00000
+ 420 15.48159 0.00000 15.48159 0.00000
+ 421 15.48314 0.00000 15.48314 0.00000
+ 422 15.50807 0.00000 15.50807 0.00000
+ 423 15.57158 0.00000 15.57158 0.00000
+ 424 15.58855 0.00000 15.58855 0.00000
+ 425 15.59847 0.00000 15.59847 0.00000
+ 426 15.65604 0.00000 15.65604 0.00000
+ 427 15.66649 0.00000 15.66649 0.00000
+ 428 15.67203 0.00000 15.67203 0.00000
+ 429 15.68283 0.00000 15.68283 0.00000
+ 430 15.74780 0.00000 15.74780 0.00000
+ 431 16.09429 0.00000 16.09429 0.00000
+ 432 16.10506 0.00000 16.10506 0.00000
+ 433 16.15009 0.00000 16.15009 0.00000
+ 434 16.19013 0.00000 16.19013 0.00000
+ 435 16.21163 0.00000 16.21163 0.00000
+ 436 16.24367 0.00000 16.24367 0.00000
+ 437 16.27045 0.00000 16.27045 0.00000
+ 438 16.27959 0.00000 16.27959 0.00000
+ 439 16.51174 0.00000 16.51174 0.00000
+ 440 16.52671 0.00000 16.52671 0.00000
+ 441 16.57183 0.00000 16.57183 0.00000
+ 442 16.58455 0.00000 16.58455 0.00000
+ 443 16.59920 0.00000 16.59920 0.00000
+ 444 16.61492 0.00000 16.61492 0.00000
+ 445 16.66851 0.00000 16.66851 0.00000
+ 446 16.68006 0.00000 16.68006 0.00000
+ 447 16.68231 0.00000 16.68231 0.00000
+ 448 16.70966 0.00000 16.70966 0.00000
+ 449 16.74351 0.00000 16.74351 0.00000
+ 450 16.75433 0.00000 16.75433 0.00000
+ 451 16.77477 0.00000 16.77477 0.00000
+ 452 16.85566 0.00000 16.85566 0.00000
+ 453 17.02777 0.00000 17.02777 0.00000
+ 454 17.03161 0.00000 17.03161 0.00000
+ 455 17.04342 0.00000 17.04342 0.00000
+ 456 17.08728 0.00000 17.08728 0.00000
+ 457 17.10482 0.00000 17.10482 0.00000
+ 458 17.11832 0.00000 17.11832 0.00000
+ 459 17.27743 0.00000 17.27743 0.00000
+
+Fermi level: 7.45581
+
+Gap: 4.632 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00186 0.02413 0.00433
+ 1 Mg 0.00944 0.00160 -0.00521
+ 2 Mg 0.00346 -0.02323 -0.00726
+ 3 Mg 0.03802 0.00643 -0.02099
+ 4 Mg 0.02423 0.03968 -0.00684
+ 5 Mg 0.00001 0.02698 0.03729
+ 6 Mg -0.00390 -0.00113 -0.00177
+ 7 Mg 0.00229 0.00039 -0.00127
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg 0.02009 0.00912 0.00290
+ 10 Mg -0.02404 -0.03104 -0.02403
+ 11 Mg -0.02600 0.02392 -0.00596
+ 12 Mg -0.01776 -0.00300 0.00980
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.01065 -0.00366 0.01816
+ 15 Mg -0.02692 0.03864 -0.00678
+ 16 Mg 0.00995 -0.00404 -0.01949
+ 17 Mg 0.00077 -0.00034 -0.00435
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg -0.00077 0.00034 0.00435
+ 20 Mg -0.00038 -0.02121 -0.00718
+ 21 Mg 0.00195 -0.04286 0.02056
+ 22 Mg 0.02784 -0.03088 -0.02191
+ 23 Mg 0.00200 0.02866 -0.02142
+ 24 Mg -0.00000 -0.00000 0.00000
+ 25 Mg -0.00200 -0.02866 0.02142
+ 26 Mg -0.02784 0.03088 0.02191
+ 27 Mg -0.00195 0.04286 -0.02056
+ 28 Mg 0.00038 0.02121 0.00718
+ 29 Mg -0.00229 -0.00039 0.00127
+ 30 Mg 0.00390 0.00113 0.00177
+ 31 Mg -0.00995 0.00404 0.01949
+ 32 Mg 0.02692 -0.03864 0.00678
+ 33 Mg -0.01065 0.00366 -0.01816
+ 34 Mg 0.01776 0.00300 -0.00980
+ 35 Mg 0.02600 -0.02392 0.00596
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg 0.02404 0.03104 0.02403
+ 38 Mg -0.02009 -0.00912 -0.00290
+ 39 Mg -0.00944 -0.00160 0.00521
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.00001 -0.02698 -0.03729
+ 42 Mg -0.02423 -0.03968 0.00684
+ 43 Mg -0.03802 -0.00643 0.02099
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.00346 0.02323 0.00726
+ 46 Mg -0.00186 -0.02413 -0.00433
+ 47 O -0.03268 0.00036 -0.03847
+ 48 O 0.02789 0.02788 -0.03183
+ 49 O 0.01106 0.01372 -0.00183
+ 50 O -0.00452 -0.01994 0.00138
+ 51 O -0.02789 -0.02788 0.03183
+ 52 O -0.02007 -0.03147 0.03843
+ 53 O 0.03268 -0.00036 0.03847
+ 54 O -0.00717 -0.00125 0.02126
+ 55 O -0.04983 0.01966 0.00016
+ 56 O 0.00452 0.01994 -0.00138
+ 57 O 0.02477 0.03643 -0.02915
+ 58 O -0.01106 -0.01372 0.00183
+ 59 O -0.00245 -0.01415 0.00717
+ 60 O 0.04576 -0.02450 -0.00979
+ 61 O 0.01227 -0.01092 0.01889
+ 62 O 0.00068 -0.01444 -0.01262
+ 63 O -0.02151 -0.00360 -0.00543
+ 64 O 0.01561 -0.00325 0.04790
+ 65 O 0.00001 0.00860 0.00264
+ 66 O 0.00713 0.01576 0.00831
+ 67 O 0.01469 -0.01787 0.02114
+ 68 O 0.02820 -0.02891 -0.00022
+ 69 O -0.01074 0.01192 0.00012
+ 70 O 0.01053 -0.01007 -0.01008
+ 71 O -0.00522 0.02372 -0.00220
+ 72 O 0.00695 0.03485 -0.01918
+ 73 O 0.04737 -0.01516 -0.00972
+ 74 O -0.00713 -0.01576 -0.00831
+ 75 O -0.00001 -0.00860 -0.00264
+ 76 O 0.02151 0.00360 0.00543
+ 77 O -0.00068 0.01444 0.01262
+ 78 O -0.01227 0.01092 -0.01889
+ 79 O -0.00846 0.01774 0.00578
+ 80 O -0.00695 -0.03485 0.01918
+ 81 O 0.00522 -0.02372 0.00220
+ 82 O 0.01074 -0.01192 -0.00012
+ 83 O -0.02820 0.02891 0.00022
+ 84 O -0.01469 0.01787 -0.02114
+ 85 O 0.04983 -0.01966 -0.00016
+ 86 O 0.00717 0.00125 -0.02126
+ 87 O -0.04737 0.01516 0.00972
+ 88 O 0.02007 0.03147 -0.03843
+ 89 O -0.04576 0.02450 0.00979
+ 90 O 0.00245 0.01415 -0.00717
+ 91 O 0.00846 -0.01774 -0.00578
+ 92 O -0.02477 -0.03643 0.02915
+ 93 O -0.01561 0.00325 -0.04790
+ 94 O -0.01053 0.01007 0.01008
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ Mg O MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.306799 0.061463 7.817285 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.641199 -2.182925 7.129404 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.186756 5.279757 7.821081 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436315 2.892119 7.095739 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.871659 0.136164 7.791230 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716300 0.564004 6.390995 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.642261 -2.182714 7.130705 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000305 -1.736429 5.671155 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023097 5.199830 7.795576 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.583009 5.655204 6.379875 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711667 2.909080 7.096798 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.851482 3.329035 5.668776 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.412941 0.597355 6.365179 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.845913 1.006287 4.948821 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.724115 1.450762 3.566402 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.137073 -1.761014 5.753438 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000493 -0.843707 2.753547 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.594588 5.702405 6.445893 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.004470 6.083378 4.979148 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.557011 6.524883 3.536599 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.283287 3.343763 5.677128 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.858901 4.180988 2.829856 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.981398 0.999868 4.970386 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.419916 1.441372 3.527836 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.829798 1.822345 2.061092 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136275 -0.868292 2.835830 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.494319 -0.422007 1.376280 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.148501 6.073989 4.940583 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.578473 6.518464 3.558164 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.011446 6.927396 2.141806 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.275869 4.195716 2.838209 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712720 4.615671 1.410187 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.007396 1.869547 2.127110 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.447483 2.324921 0.711408 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.777779 -0.421796 1.377581 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140687 6.960747 2.115990 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.552728 7.388587 0.715755 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.860701 4.632632 1.411246 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.611143 2.244993 0.685904 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.731185 7.463288 0.689699 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.276396 -0.136854 4.591353 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.285049 7.672087 3.880698 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.418819 4.907601 4.595084 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136512 2.607810 3.898860 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.860663 -0.147336 4.626287 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.833666 0.287755 3.204864 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.852009 7.661605 3.915632 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848294 8.102255 2.480919 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.260299 8.533392 1.068111 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712126 4.916941 4.608125 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.990436 5.353450 3.187109 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.005567 2.617150 3.911900 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.687523 3.053473 2.489595 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.137775 3.473485 1.066960 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.710036 0.291062 3.186716 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.920050 0.773448 1.895437 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.848434 1.158839 0.355195 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.725884 8.097349 2.492499 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.795921 8.425013 1.137873 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.590896 6.285870 8.131647 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856987 5.352291 3.191164 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.717230 5.769330 1.780377 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.980764 6.202813 0.362219 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.573009 3.051127 2.494538 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000370 3.472039 1.062420 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.554272 1.318079 8.154958 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.298617 0.724742 1.778094 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.833491 1.238881 0.375338 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.220308 -0.900262 7.369111 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.424047 6.365912 8.151790 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.344436 6.751303 6.611548 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.714351 7.233689 5.320269 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425281 5.785321 1.772007 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.870115 6.206671 0.352027 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424757 4.052712 7.444565 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.556378 1.321938 8.144766 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141617 1.755421 6.726608 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567399 2.172460 5.315821 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.835913 -1.008641 7.438873 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.423907 -0.577504 6.026065 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.874230 6.800009 6.728891 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.409279 7.236996 5.302121 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.713388 4.051266 7.440024 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.263137 4.471277 6.017389 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000894 1.739430 6.734977 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.566049 2.171301 5.319875 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.698502 -0.572598 6.014485 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.851378 4.473624 6.012447 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:18:04 -473.932247 -4.51 -0.0000
+iter: 2 16:18:10 -473.932244 -5.44 -4.00c -0.0000
+iter: 3 16:18:16 -473.932131c -5.53 -4.02c -0.0000
+iter: 4 16:18:22 -473.932135c -6.20 -4.56c -0.0000
+iter: 5 16:18:28 -473.932130c -7.00 -4.60c -0.0000
+iter: 6 16:18:34 -473.932133c -6.92 -4.75c -0.0000
+iter: 7 16:18:41 -473.932130c -7.94c -4.83c -0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +272.659373
+Potential: -55.348877
+External: +0.000000
+XC: -683.851859
+Entropy (-ST): -0.000000
+Local: -7.390767
+SIC: +0.000000
+--------------------------
+Free energy: -473.932130
+Extrapolated: -473.932130
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.61013 1.00000 -67.61013 1.00000
+ 1 -67.60217 1.00000 -67.60217 1.00000
+ 2 -67.60207 1.00000 -67.60207 1.00000
+ 3 -67.60075 1.00000 -67.60075 1.00000
+ 4 -67.60073 1.00000 -67.60073 1.00000
+ 5 -67.59546 1.00000 -67.59546 1.00000
+ 6 -67.59490 1.00000 -67.59490 1.00000
+ 7 -67.59400 1.00000 -67.59400 1.00000
+ 8 -67.59345 1.00000 -67.59345 1.00000
+ 9 -67.59270 1.00000 -67.59270 1.00000
+ 10 -67.59177 1.00000 -67.59177 1.00000
+ 11 -67.59030 1.00000 -67.59030 1.00000
+ 12 -67.58990 1.00000 -67.58990 1.00000
+ 13 -67.58844 1.00000 -67.58844 1.00000
+ 14 -67.58821 1.00000 -67.58821 1.00000
+ 15 -67.58786 1.00000 -67.58786 1.00000
+ 16 -67.58781 1.00000 -67.58781 1.00000
+ 17 -67.57860 1.00000 -67.57860 1.00000
+ 18 -67.57859 1.00000 -67.57859 1.00000
+ 19 -67.57842 1.00000 -67.57842 1.00000
+ 20 -67.57838 1.00000 -67.57838 1.00000
+ 21 -67.57345 1.00000 -67.57345 1.00000
+ 22 -67.56180 1.00000 -67.56180 1.00000
+ 23 -67.56178 1.00000 -67.56178 1.00000
+ 24 -67.49440 1.00000 -67.49440 1.00000
+ 25 -67.49440 1.00000 -67.49440 1.00000
+ 26 -67.49279 1.00000 -67.49279 1.00000
+ 27 -67.41967 1.00000 -67.41967 1.00000
+ 28 -67.41962 1.00000 -67.41962 1.00000
+ 29 -67.41622 1.00000 -67.41622 1.00000
+ 30 -67.41530 1.00000 -67.41530 1.00000
+ 31 -67.41351 1.00000 -67.41351 1.00000
+ 32 -67.41296 1.00000 -67.41296 1.00000
+ 33 -67.41258 1.00000 -67.41258 1.00000
+ 34 -67.41200 1.00000 -67.41200 1.00000
+ 35 -67.41049 1.00000 -67.41049 1.00000
+ 36 -67.40958 1.00000 -67.40958 1.00000
+ 37 -67.40913 1.00000 -67.40913 1.00000
+ 38 -67.40913 1.00000 -67.40913 1.00000
+ 39 -67.40109 1.00000 -67.40109 1.00000
+ 40 -67.40100 1.00000 -67.40100 1.00000
+ 41 -67.26393 1.00000 -67.26393 1.00000
+ 42 -67.26391 1.00000 -67.26391 1.00000
+ 43 -67.26391 1.00000 -67.26391 1.00000
+ 44 -67.26388 1.00000 -67.26388 1.00000
+ 45 -67.25281 1.00000 -67.25281 1.00000
+ 46 -67.25281 1.00000 -67.25281 1.00000
+ 47 -34.41884 1.00000 -34.41884 1.00000
+ 48 -34.40453 1.00000 -34.40453 1.00000
+ 49 -34.40090 1.00000 -34.40090 1.00000
+ 50 -34.40056 1.00000 -34.40056 1.00000
+ 51 -34.39794 1.00000 -34.39794 1.00000
+ 52 -34.39484 1.00000 -34.39484 1.00000
+ 53 -34.39481 1.00000 -34.39481 1.00000
+ 54 -34.39353 1.00000 -34.39353 1.00000
+ 55 -34.39307 1.00000 -34.39307 1.00000
+ 56 -34.39185 1.00000 -34.39185 1.00000
+ 57 -34.39035 1.00000 -34.39035 1.00000
+ 58 -34.38972 1.00000 -34.38972 1.00000
+ 59 -34.38907 1.00000 -34.38907 1.00000
+ 60 -34.38816 1.00000 -34.38816 1.00000
+ 61 -34.38769 1.00000 -34.38769 1.00000
+ 62 -34.38598 1.00000 -34.38598 1.00000
+ 63 -34.38529 1.00000 -34.38529 1.00000
+ 64 -34.38453 1.00000 -34.38453 1.00000
+ 65 -34.38342 1.00000 -34.38342 1.00000
+ 66 -34.38328 1.00000 -34.38328 1.00000
+ 67 -34.37885 1.00000 -34.37885 1.00000
+ 68 -34.37773 1.00000 -34.37773 1.00000
+ 69 -34.37696 1.00000 -34.37696 1.00000
+ 70 -34.37505 1.00000 -34.37505 1.00000
+ 71 -34.37463 1.00000 -34.37463 1.00000
+ 72 -34.37281 1.00000 -34.37281 1.00000
+ 73 -34.37257 1.00000 -34.37257 1.00000
+ 74 -34.37217 1.00000 -34.37217 1.00000
+ 75 -34.37165 1.00000 -34.37165 1.00000
+ 76 -34.37085 1.00000 -34.37085 1.00000
+ 77 -34.36961 1.00000 -34.36961 1.00000
+ 78 -34.36919 1.00000 -34.36919 1.00000
+ 79 -34.36702 1.00000 -34.36702 1.00000
+ 80 -34.36659 1.00000 -34.36659 1.00000
+ 81 -34.36613 1.00000 -34.36613 1.00000
+ 82 -34.36586 1.00000 -34.36586 1.00000
+ 83 -34.36367 1.00000 -34.36367 1.00000
+ 84 -34.36358 1.00000 -34.36358 1.00000
+ 85 -34.36239 1.00000 -34.36239 1.00000
+ 86 -34.36064 1.00000 -34.36064 1.00000
+ 87 -34.35986 1.00000 -34.35986 1.00000
+ 88 -34.35974 1.00000 -34.35974 1.00000
+ 89 -34.35873 1.00000 -34.35873 1.00000
+ 90 -34.35832 1.00000 -34.35832 1.00000
+ 91 -34.35786 1.00000 -34.35786 1.00000
+ 92 -34.35783 1.00000 -34.35783 1.00000
+ 93 -34.35658 1.00000 -34.35658 1.00000
+ 94 -34.35448 1.00000 -34.35448 1.00000
+ 95 -34.35367 1.00000 -34.35367 1.00000
+ 96 -34.35112 1.00000 -34.35112 1.00000
+ 97 -34.35092 1.00000 -34.35092 1.00000
+ 98 -34.35018 1.00000 -34.35018 1.00000
+ 99 -34.34998 1.00000 -34.34998 1.00000
+ 100 -34.34954 1.00000 -34.34954 1.00000
+ 101 -34.34923 1.00000 -34.34923 1.00000
+ 102 -34.34868 1.00000 -34.34868 1.00000
+ 103 -34.34831 1.00000 -34.34831 1.00000
+ 104 -34.34756 1.00000 -34.34756 1.00000
+ 105 -34.34740 1.00000 -34.34740 1.00000
+ 106 -34.34620 1.00000 -34.34620 1.00000
+ 107 -34.34386 1.00000 -34.34386 1.00000
+ 108 -34.34361 1.00000 -34.34361 1.00000
+ 109 -34.34098 1.00000 -34.34098 1.00000
+ 110 -34.34069 1.00000 -34.34069 1.00000
+ 111 -34.33982 1.00000 -34.33982 1.00000
+ 112 -34.33968 1.00000 -34.33968 1.00000
+ 113 -34.33857 1.00000 -34.33857 1.00000
+ 114 -34.33802 1.00000 -34.33802 1.00000
+ 115 -34.33050 1.00000 -34.33050 1.00000
+ 116 -34.32992 1.00000 -34.32992 1.00000
+ 117 -34.32665 1.00000 -34.32665 1.00000
+ 118 -34.32588 1.00000 -34.32588 1.00000
+ 119 -34.27143 1.00000 -34.27143 1.00000
+ 120 -34.27008 1.00000 -34.27008 1.00000
+ 121 -34.26880 1.00000 -34.26880 1.00000
+ 122 -34.26879 1.00000 -34.26879 1.00000
+ 123 -34.26774 1.00000 -34.26774 1.00000
+ 124 -34.26523 1.00000 -34.26523 1.00000
+ 125 -34.26484 1.00000 -34.26484 1.00000
+ 126 -34.26161 1.00000 -34.26161 1.00000
+ 127 -34.26049 1.00000 -34.26049 1.00000
+ 128 -34.23493 1.00000 -34.23493 1.00000
+ 129 -34.22533 1.00000 -34.22533 1.00000
+ 130 -34.22408 1.00000 -34.22408 1.00000
+ 131 -34.22098 1.00000 -34.22098 1.00000
+ 132 -34.21362 1.00000 -34.21362 1.00000
+ 133 -34.21246 1.00000 -34.21246 1.00000
+ 134 -34.20956 1.00000 -34.20956 1.00000
+ 135 -34.20152 1.00000 -34.20152 1.00000
+ 136 -34.20044 1.00000 -34.20044 1.00000
+ 137 -34.19986 1.00000 -34.19986 1.00000
+ 138 -34.19966 1.00000 -34.19966 1.00000
+ 139 -34.19874 1.00000 -34.19874 1.00000
+ 140 -34.19476 1.00000 -34.19476 1.00000
+ 141 -34.19459 1.00000 -34.19459 1.00000
+ 142 -34.19457 1.00000 -34.19457 1.00000
+ 143 -34.19385 1.00000 -34.19385 1.00000
+ 144 -34.19337 1.00000 -34.19337 1.00000
+ 145 -34.19285 1.00000 -34.19285 1.00000
+ 146 -34.19093 1.00000 -34.19093 1.00000
+ 147 -34.19069 1.00000 -34.19069 1.00000
+ 148 -34.18967 1.00000 -34.18967 1.00000
+ 149 -34.18967 1.00000 -34.18967 1.00000
+ 150 -34.18711 1.00000 -34.18711 1.00000
+ 151 -34.18350 1.00000 -34.18350 1.00000
+ 152 -34.17677 1.00000 -34.17677 1.00000
+ 153 -34.17476 1.00000 -34.17476 1.00000
+ 154 -34.17452 1.00000 -34.17452 1.00000
+ 155 -34.17330 1.00000 -34.17330 1.00000
+ 156 -34.17323 1.00000 -34.17323 1.00000
+ 157 -34.17307 1.00000 -34.17307 1.00000
+ 158 -34.16851 1.00000 -34.16851 1.00000
+ 159 -34.16770 1.00000 -34.16770 1.00000
+ 160 -34.16726 1.00000 -34.16726 1.00000
+ 161 -34.16631 1.00000 -34.16631 1.00000
+ 162 -34.16497 1.00000 -34.16497 1.00000
+ 163 -34.16425 1.00000 -34.16425 1.00000
+ 164 -34.16096 1.00000 -34.16096 1.00000
+ 165 -34.15966 1.00000 -34.15966 1.00000
+ 166 -34.15811 1.00000 -34.15811 1.00000
+ 167 -34.15678 1.00000 -34.15678 1.00000
+ 168 -34.15402 1.00000 -34.15402 1.00000
+ 169 -34.14999 1.00000 -34.14999 1.00000
+ 170 -34.05142 1.00000 -34.05142 1.00000
+ 171 -34.05071 1.00000 -34.05071 1.00000
+ 172 -34.05048 1.00000 -34.05048 1.00000
+ 173 -34.05020 1.00000 -34.05020 1.00000
+ 174 -34.05003 1.00000 -34.05003 1.00000
+ 175 -34.04967 1.00000 -34.04967 1.00000
+ 176 -34.04957 1.00000 -34.04957 1.00000
+ 177 -34.04922 1.00000 -34.04922 1.00000
+ 178 -34.03962 1.00000 -34.03962 1.00000
+ 179 -34.03957 1.00000 -34.03957 1.00000
+ 180 -34.03947 1.00000 -34.03947 1.00000
+ 181 -34.03814 1.00000 -34.03814 1.00000
+ 182 -34.01713 1.00000 -34.01713 1.00000
+ 183 -34.01596 1.00000 -34.01596 1.00000
+ 184 -34.01559 1.00000 -34.01559 1.00000
+ 185 -34.01482 1.00000 -34.01482 1.00000
+ 186 -34.00490 1.00000 -34.00490 1.00000
+ 187 -34.00484 1.00000 -34.00484 1.00000
+ 188 -12.68170 1.00000 -12.68170 1.00000
+ 189 -12.09246 1.00000 -12.09246 1.00000
+ 190 -12.08544 1.00000 -12.08544 1.00000
+ 191 -12.03488 1.00000 -12.03488 1.00000
+ 192 -12.00369 1.00000 -12.00369 1.00000
+ 193 -11.98111 1.00000 -11.98111 1.00000
+ 194 -11.96977 1.00000 -11.96977 1.00000
+ 195 -11.92606 1.00000 -11.92606 1.00000
+ 196 -11.89288 1.00000 -11.89288 1.00000
+ 197 -11.84613 1.00000 -11.84613 1.00000
+ 198 -11.79687 1.00000 -11.79687 1.00000
+ 199 -11.79102 1.00000 -11.79102 1.00000
+ 200 -11.69454 1.00000 -11.69454 1.00000
+ 201 -11.60984 1.00000 -11.60984 1.00000
+ 202 -11.58361 1.00000 -11.58361 1.00000
+ 203 -11.58294 1.00000 -11.58294 1.00000
+ 204 -11.53424 1.00000 -11.53424 1.00000
+ 205 -11.47847 1.00000 -11.47847 1.00000
+ 206 -11.43284 1.00000 -11.43284 1.00000
+ 207 -11.41068 1.00000 -11.41068 1.00000
+ 208 -11.39664 1.00000 -11.39664 1.00000
+ 209 -11.38829 1.00000 -11.38829 1.00000
+ 210 -11.37965 1.00000 -11.37965 1.00000
+ 211 -11.37008 1.00000 -11.37008 1.00000
+ 212 -11.33868 1.00000 -11.33868 1.00000
+ 213 -11.29373 1.00000 -11.29373 1.00000
+ 214 -11.28645 1.00000 -11.28645 1.00000
+ 215 -11.28274 1.00000 -11.28274 1.00000
+ 216 -11.26850 1.00000 -11.26850 1.00000
+ 217 -11.26281 1.00000 -11.26281 1.00000
+ 218 -11.26052 1.00000 -11.26052 1.00000
+ 219 -11.24917 1.00000 -11.24917 1.00000
+ 220 -11.24275 1.00000 -11.24275 1.00000
+ 221 -11.23776 1.00000 -11.23776 1.00000
+ 222 -11.22338 1.00000 -11.22338 1.00000
+ 223 -11.19979 1.00000 -11.19979 1.00000
+ 224 -11.19849 1.00000 -11.19849 1.00000
+ 225 -11.18507 1.00000 -11.18507 1.00000
+ 226 -11.17726 1.00000 -11.17726 1.00000
+ 227 -11.16956 1.00000 -11.16956 1.00000
+ 228 -11.14723 1.00000 -11.14723 1.00000
+ 229 -11.13838 1.00000 -11.13838 1.00000
+ 230 -10.86574 1.00000 -10.86574 1.00000
+ 231 -10.72054 1.00000 -10.72054 1.00000
+ 232 -10.70492 1.00000 -10.70492 1.00000
+ 233 -10.69956 1.00000 -10.69956 1.00000
+ 234 -10.65334 1.00000 -10.65334 1.00000
+ 235 -10.65073 1.00000 -10.65073 1.00000
+ 236 0.17376 1.00000 0.17376 1.00000
+ 237 0.17454 1.00000 0.17454 1.00000
+ 238 0.17506 1.00000 0.17506 1.00000
+ 239 0.28407 1.00000 0.28407 1.00000
+ 240 0.72111 1.00000 0.72111 1.00000
+ 241 0.72907 1.00000 0.72907 1.00000
+ 242 0.72929 1.00000 0.72929 1.00000
+ 243 1.00796 1.00000 1.00796 1.00000
+ 244 1.00873 1.00000 1.00873 1.00000
+ 245 1.01448 1.00000 1.01448 1.00000
+ 246 1.01452 1.00000 1.01452 1.00000
+ 247 1.06367 1.00000 1.06367 1.00000
+ 248 1.12544 1.00000 1.12544 1.00000
+ 249 1.17686 1.00000 1.17686 1.00000
+ 250 1.20217 1.00000 1.20217 1.00000
+ 251 1.20624 1.00000 1.20624 1.00000
+ 252 1.24230 1.00000 1.24230 1.00000
+ 253 1.25513 1.00000 1.25513 1.00000
+ 254 1.26064 1.00000 1.26064 1.00000
+ 255 1.28282 1.00000 1.28282 1.00000
+ 256 1.28456 1.00000 1.28456 1.00000
+ 257 1.30282 1.00000 1.30282 1.00000
+ 258 1.32898 1.00000 1.32898 1.00000
+ 259 1.34280 1.00000 1.34280 1.00000
+ 260 1.37093 1.00000 1.37093 1.00000
+ 261 1.38290 1.00000 1.38290 1.00000
+ 262 1.39848 1.00000 1.39848 1.00000
+ 263 1.41723 1.00000 1.41723 1.00000
+ 264 1.44212 1.00000 1.44212 1.00000
+ 265 1.52042 1.00000 1.52042 1.00000
+ 266 1.52492 1.00000 1.52492 1.00000
+ 267 1.56758 1.00000 1.56758 1.00000
+ 268 1.57040 1.00000 1.57040 1.00000
+ 269 1.61747 1.00000 1.61747 1.00000
+ 270 1.72642 1.00000 1.72642 1.00000
+ 271 1.74579 1.00000 1.74579 1.00000
+ 272 1.79420 1.00000 1.79420 1.00000
+ 273 1.80461 1.00000 1.80461 1.00000
+ 274 1.85135 1.00000 1.85135 1.00000
+ 275 1.93902 1.00000 1.93902 1.00000
+ 276 1.96517 1.00000 1.96517 1.00000
+ 277 2.05040 1.00000 2.05040 1.00000
+ 278 2.07246 1.00000 2.07246 1.00000
+ 279 2.08333 1.00000 2.08333 1.00000
+ 280 2.13744 1.00000 2.13744 1.00000
+ 281 2.18454 1.00000 2.18454 1.00000
+ 282 2.18529 1.00000 2.18529 1.00000
+ 283 2.21352 1.00000 2.21352 1.00000
+ 284 2.23810 1.00000 2.23810 1.00000
+ 285 2.24202 1.00000 2.24202 1.00000
+ 286 2.28231 1.00000 2.28231 1.00000
+ 287 2.32360 1.00000 2.32360 1.00000
+ 288 2.35354 1.00000 2.35354 1.00000
+ 289 2.41324 1.00000 2.41324 1.00000
+ 290 2.45247 1.00000 2.45247 1.00000
+ 291 2.54945 1.00000 2.54945 1.00000
+ 292 2.61423 1.00000 2.61423 1.00000
+ 293 2.65348 1.00000 2.65348 1.00000
+ 294 2.66005 1.00000 2.66005 1.00000
+ 295 2.67071 1.00000 2.67071 1.00000
+ 296 2.82383 1.00000 2.82383 1.00000
+ 297 2.89111 1.00000 2.89111 1.00000
+ 298 2.98852 1.00000 2.98852 1.00000
+ 299 3.01568 1.00000 3.01568 1.00000
+ 300 3.02212 1.00000 3.02212 1.00000
+ 301 3.02992 1.00000 3.02992 1.00000
+ 302 3.04539 1.00000 3.04539 1.00000
+ 303 3.05034 1.00000 3.05034 1.00000
+ 304 3.07391 1.00000 3.07391 1.00000
+ 305 3.18857 1.00000 3.18857 1.00000
+ 306 3.22038 1.00000 3.22038 1.00000
+ 307 3.50843 1.00000 3.50843 1.00000
+ 308 3.51278 1.00000 3.51278 1.00000
+ 309 3.53722 1.00000 3.53722 1.00000
+ 310 3.55118 1.00000 3.55118 1.00000
+ 311 3.57505 1.00000 3.57505 1.00000
+ 312 3.57930 1.00000 3.57930 1.00000
+ 313 3.58813 1.00000 3.58813 1.00000
+ 314 3.59959 1.00000 3.59959 1.00000
+ 315 3.60036 1.00000 3.60036 1.00000
+ 316 3.62155 1.00000 3.62155 1.00000
+ 317 3.62910 1.00000 3.62910 1.00000
+ 318 3.68948 1.00000 3.68948 1.00000
+ 319 3.69241 1.00000 3.69241 1.00000
+ 320 3.70571 1.00000 3.70571 1.00000
+ 321 3.71871 1.00000 3.71871 1.00000
+ 322 3.72629 1.00000 3.72629 1.00000
+ 323 3.73029 1.00000 3.73029 1.00000
+ 324 3.77007 1.00000 3.77007 1.00000
+ 325 3.78012 1.00000 3.78012 1.00000
+ 326 3.80830 1.00000 3.80830 1.00000
+ 327 3.82021 1.00000 3.82021 1.00000
+ 328 3.83853 1.00000 3.83853 1.00000
+ 329 3.85774 1.00000 3.85774 1.00000
+ 330 3.88266 1.00000 3.88266 1.00000
+ 331 3.89635 1.00000 3.89635 1.00000
+ 332 3.89959 1.00000 3.89959 1.00000
+ 333 3.90088 1.00000 3.90088 1.00000
+ 334 3.90647 1.00000 3.90647 1.00000
+ 335 3.91892 1.00000 3.91892 1.00000
+ 336 3.94640 1.00000 3.94640 1.00000
+ 337 3.96660 1.00000 3.96660 1.00000
+ 338 3.97156 1.00000 3.97156 1.00000
+ 339 3.98015 1.00000 3.98015 1.00000
+ 340 3.99711 1.00000 3.99711 1.00000
+ 341 4.00329 1.00000 4.00329 1.00000
+ 342 4.00421 1.00000 4.00421 1.00000
+ 343 4.04585 1.00000 4.04585 1.00000
+ 344 4.04995 1.00000 4.04995 1.00000
+ 345 4.08567 1.00000 4.08567 1.00000
+ 346 4.09520 1.00000 4.09520 1.00000
+ 347 4.10603 1.00000 4.10603 1.00000
+ 348 4.13758 1.00000 4.13758 1.00000
+ 349 4.14002 1.00000 4.14002 1.00000
+ 350 4.15669 1.00000 4.15669 1.00000
+ 351 4.17432 1.00000 4.17432 1.00000
+ 352 4.17645 1.00000 4.17645 1.00000
+ 353 4.19321 1.00000 4.19321 1.00000
+ 354 4.24702 1.00000 4.24702 1.00000
+ 355 4.24754 1.00000 4.24754 1.00000
+ 356 4.25988 1.00000 4.25988 1.00000
+ 357 4.26100 1.00000 4.26100 1.00000
+ 358 4.30069 1.00000 4.30069 1.00000
+ 359 4.34057 1.00000 4.34057 1.00000
+ 360 4.34299 1.00000 4.34299 1.00000
+ 361 4.35683 1.00000 4.35683 1.00000
+ 362 4.35844 1.00000 4.35844 1.00000
+ 363 4.39134 1.00000 4.39134 1.00000
+ 364 4.41105 1.00000 4.41105 1.00000
+ 365 4.42130 1.00000 4.42130 1.00000
+ 366 4.50591 1.00000 4.50591 1.00000
+ 367 4.52052 1.00000 4.52052 1.00000
+ 368 4.53242 1.00000 4.53242 1.00000
+ 369 4.54947 1.00000 4.54947 1.00000
+ 370 4.62708 1.00000 4.62708 1.00000
+ 371 4.63754 1.00000 4.63754 1.00000
+ 372 4.63848 1.00000 4.63848 1.00000
+ 373 4.66677 1.00000 4.66677 1.00000
+ 374 4.67961 1.00000 4.67961 1.00000
+ 375 4.99943 1.00000 4.99943 1.00000
+ 376 5.03818 1.00000 5.03818 1.00000
+ 377 5.04349 1.00000 5.04349 1.00000
+ 378 5.04938 1.00000 5.04938 1.00000
+ 379 5.05665 1.00000 5.05665 1.00000
+ 380 9.68823 0.00000 9.68823 0.00000
+ 381 12.09512 0.00000 12.09512 0.00000
+ 382 12.12319 0.00000 12.12319 0.00000
+ 383 12.70912 0.00000 12.70912 0.00000
+ 384 12.71070 0.00000 12.71070 0.00000
+ 385 12.78990 0.00000 12.78990 0.00000
+ 386 12.80719 0.00000 12.80719 0.00000
+ 387 12.84765 0.00000 12.84765 0.00000
+ 388 12.85148 0.00000 12.85148 0.00000
+ 389 12.92497 0.00000 12.92497 0.00000
+ 390 12.92511 0.00000 12.92511 0.00000
+ 391 12.95198 0.00000 12.95198 0.00000
+ 392 13.02169 0.00000 13.02169 0.00000
+ 393 13.29484 0.00000 13.29484 0.00000
+ 394 13.33499 0.00000 13.33499 0.00000
+ 395 13.37535 0.00000 13.37535 0.00000
+ 396 13.47418 0.00000 13.47418 0.00000
+ 397 14.07653 0.00000 14.07653 0.00000
+ 398 14.11987 0.00000 14.11987 0.00000
+ 399 14.13635 0.00000 14.13635 0.00000
+ 400 14.13857 0.00000 14.13857 0.00000
+ 401 14.15468 0.00000 14.15468 0.00000
+ 402 14.16066 0.00000 14.16066 0.00000
+ 403 14.25447 0.00000 14.25447 0.00000
+ 404 14.71302 0.00000 14.71302 0.00000
+ 405 14.71928 0.00000 14.71928 0.00000
+ 406 14.74201 0.00000 14.74201 0.00000
+ 407 14.75032 0.00000 14.75032 0.00000
+ 408 14.75107 0.00000 14.75107 0.00000
+ 409 14.78519 0.00000 14.78519 0.00000
+ 410 14.93960 0.00000 14.93960 0.00000
+ 411 14.95971 0.00000 14.95971 0.00000
+ 412 15.07517 0.00000 15.07517 0.00000
+ 413 15.08470 0.00000 15.08470 0.00000
+ 414 15.09164 0.00000 15.09164 0.00000
+ 415 15.13163 0.00000 15.13163 0.00000
+ 416 15.13925 0.00000 15.13925 0.00000
+ 417 15.36860 0.00000 15.36860 0.00000
+ 418 15.40499 0.00000 15.40499 0.00000
+ 419 15.46031 0.00000 15.46031 0.00000
+ 420 15.48272 0.00000 15.48272 0.00000
+ 421 15.48299 0.00000 15.48299 0.00000
+ 422 15.50689 0.00000 15.50689 0.00000
+ 423 15.57898 0.00000 15.57898 0.00000
+ 424 15.59021 0.00000 15.59021 0.00000
+ 425 15.60115 0.00000 15.60115 0.00000
+ 426 15.65214 0.00000 15.65214 0.00000
+ 427 15.66640 0.00000 15.66640 0.00000
+ 428 15.66669 0.00000 15.66669 0.00000
+ 429 15.68411 0.00000 15.68411 0.00000
+ 430 15.74247 0.00000 15.74247 0.00000
+ 431 16.09719 0.00000 16.09719 0.00000
+ 432 16.09955 0.00000 16.09955 0.00000
+ 433 16.14587 0.00000 16.14587 0.00000
+ 434 16.19036 0.00000 16.19036 0.00000
+ 435 16.21249 0.00000 16.21249 0.00000
+ 436 16.24504 0.00000 16.24504 0.00000
+ 437 16.27054 0.00000 16.27054 0.00000
+ 438 16.27980 0.00000 16.27980 0.00000
+ 439 16.51010 0.00000 16.51010 0.00000
+ 440 16.53033 0.00000 16.53033 0.00000
+ 441 16.57377 0.00000 16.57377 0.00000
+ 442 16.58157 0.00000 16.58157 0.00000
+ 443 16.60016 0.00000 16.60016 0.00000
+ 444 16.61645 0.00000 16.61645 0.00000
+ 445 16.66880 0.00000 16.66880 0.00000
+ 446 16.68081 0.00000 16.68081 0.00000
+ 447 16.68109 0.00000 16.68109 0.00000
+ 448 16.71127 0.00000 16.71127 0.00000
+ 449 16.74616 0.00000 16.74616 0.00000
+ 450 16.75370 0.00000 16.75370 0.00000
+ 451 16.77569 0.00000 16.77569 0.00000
+ 452 16.85161 0.00000 16.85161 0.00000
+ 453 17.03112 0.00000 17.03112 0.00000
+ 454 17.03426 0.00000 17.03426 0.00000
+ 455 17.04212 0.00000 17.04212 0.00000
+ 456 17.08524 0.00000 17.08524 0.00000
+ 457 17.10387 0.00000 17.10387 0.00000
+ 458 17.12193 0.00000 17.12193 0.00000
+ 459 17.27121 0.00000 17.27121 0.00000
+
+Fermi level: 7.45581
+
+Gap: 4.632 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00211 0.00821 0.00516
+ 1 Mg -0.00102 -0.00017 0.00056
+ 2 Mg -0.00325 -0.00912 -0.00220
+ 3 Mg 0.03947 0.00667 -0.02179
+ 4 Mg 0.00963 0.04360 -0.00708
+ 5 Mg 0.00863 0.03233 0.02486
+ 6 Mg 0.00556 -0.00198 0.00250
+ 7 Mg 0.00247 0.00042 -0.00137
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.00492 0.00890 0.00284
+ 10 Mg -0.00808 -0.03223 -0.02517
+ 11 Mg -0.02718 0.00581 -0.01681
+ 12 Mg -0.02774 -0.00469 0.01531
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.00286 0.00328 0.00618
+ 15 Mg -0.01795 0.03771 0.00898
+ 16 Mg 0.00236 -0.00767 -0.00686
+ 17 Mg -0.00021 -0.00295 0.00569
+ 18 Mg 0.00000 0.00000 -0.00000
+ 19 Mg 0.00021 0.00295 -0.00569
+ 20 Mg 0.00239 -0.00708 0.00215
+ 21 Mg -0.00685 -0.04190 0.00471
+ 22 Mg 0.02173 -0.03830 -0.01024
+ 23 Mg -0.00180 0.01010 -0.03081
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.00180 -0.01010 0.03081
+ 26 Mg -0.02173 0.03830 0.01024
+ 27 Mg 0.00685 0.04190 -0.00471
+ 28 Mg -0.00239 0.00708 -0.00215
+ 29 Mg -0.00247 -0.00042 0.00137
+ 30 Mg -0.00556 0.00198 -0.00250
+ 31 Mg -0.00236 0.00767 0.00686
+ 32 Mg 0.01795 -0.03771 -0.00898
+ 33 Mg -0.00286 -0.00328 -0.00618
+ 34 Mg 0.02774 0.00469 -0.01531
+ 35 Mg 0.02718 -0.00581 0.01681
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.00808 0.03223 0.02517
+ 38 Mg -0.00492 -0.00890 -0.00284
+ 39 Mg 0.00102 0.00017 -0.00056
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.00863 -0.03233 -0.02486
+ 42 Mg -0.00963 -0.04360 0.00708
+ 43 Mg -0.03947 -0.00667 0.02179
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.00325 0.00912 0.00220
+ 46 Mg 0.00211 -0.00821 -0.00516
+ 47 O -0.02611 -0.00300 -0.02106
+ 48 O 0.02202 0.02124 -0.01469
+ 49 O 0.01321 0.01865 0.00947
+ 50 O -0.00392 -0.01303 0.00220
+ 51 O -0.02202 -0.02124 0.01469
+ 52 O -0.00770 -0.02570 0.02445
+ 53 O 0.02611 0.00300 0.02106
+ 54 O -0.00286 -0.00027 0.01229
+ 55 O -0.03061 0.01922 -0.00330
+ 56 O 0.00392 0.01303 -0.00220
+ 57 O 0.01878 0.03303 -0.01820
+ 58 O -0.01321 -0.01865 -0.00947
+ 59 O 0.00817 -0.02161 0.00077
+ 60 O 0.03284 -0.02430 -0.01029
+ 61 O 0.00714 -0.00701 0.01079
+ 62 O -0.00362 -0.00800 -0.00318
+ 63 O -0.01167 -0.00219 -0.00427
+ 64 O 0.00363 -0.00080 0.03348
+ 65 O 0.00406 -0.00267 0.00654
+ 66 O -0.00120 0.00719 0.00584
+ 67 O 0.01135 -0.01612 0.01562
+ 68 O 0.02388 -0.01706 -0.00729
+ 69 O -0.00203 0.02264 -0.00416
+ 70 O 0.00349 -0.01583 -0.01869
+ 71 O -0.00490 0.01631 -0.00389
+ 72 O 0.01365 0.02340 -0.01343
+ 73 O 0.02856 -0.01269 -0.01323
+ 74 O 0.00120 -0.00719 -0.00584
+ 75 O -0.00406 0.00267 -0.00654
+ 76 O 0.01167 0.00219 0.00427
+ 77 O 0.00362 0.00800 0.00318
+ 78 O -0.00714 0.00701 -0.01079
+ 79 O -0.00709 0.01117 0.00387
+ 80 O -0.01365 -0.02340 0.01343
+ 81 O 0.00490 -0.01631 0.00389
+ 82 O 0.00203 -0.02264 0.00416
+ 83 O -0.02388 0.01706 0.00729
+ 84 O -0.01135 0.01612 -0.01562
+ 85 O 0.03061 -0.01922 0.00330
+ 86 O 0.00286 0.00027 -0.01229
+ 87 O -0.02856 0.01269 0.01323
+ 88 O 0.00770 0.02570 -0.02445
+ 89 O -0.03284 0.02430 0.01029
+ 90 O -0.00817 0.02161 -0.00077
+ 91 O 0.00709 -0.01117 -0.00387
+ 92 O -0.01878 -0.03303 0.01820
+ 93 O -0.00363 0.00080 -0.03348
+ 94 O -0.00349 0.01583 0.01869
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 6.851 6.743 0.9% |
+ Symmetrize density: 0.108 0.108 0.0% |
+Forces: 45.427 45.427 6.2% |-|
+Hamiltonian: 11.843 0.023 0.0% |
+ Atomic: 4.062 0.594 0.1% |
+ XC Correction: 3.469 3.469 0.5% |
+ Calculate atomic Hamiltonians: 6.235 6.235 0.9% |
+ Communicate: 0.001 0.001 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.006 0.006 0.0% |
+ XC 3D grid: 1.515 1.515 0.2% |
+LCAO initialization: 19.931 0.062 0.0% |
+ LCAO eigensolver: 2.588 0.001 0.0% |
+ Calculate projections: 0.020 0.020 0.0% |
+ DenseAtomicCorrection: 0.013 0.013 0.0% |
+ Distribute overlap matrix: 0.220 0.220 0.0% |
+ Orbital Layouts: 0.203 0.203 0.0% |
+ Potential matrix: 2.130 2.130 0.3% |
+ LCAO to grid: 16.452 16.452 2.3% ||
+ Set positions (LCAO WFS): 0.829 0.199 0.0% |
+ Basic WFS set positions: 0.007 0.007 0.0% |
+ Basis functions set positions: 0.001 0.001 0.0% |
+ P tci: 0.315 0.315 0.0% |
+ ST tci: 0.135 0.135 0.0% |
+ mktci: 0.172 0.172 0.0% |
+PWDescriptor: 0.415 0.415 0.1% |
+Redistribute: 0.047 0.047 0.0% |
+SCF-cycle: 632.718 0.183 0.0% |
+ Davidson: 428.905 107.987 14.8% |-----|
+ Apply H: 25.384 23.799 3.3% ||
+ HMM T: 1.584 1.584 0.2% |
+ Subspace diag: 61.196 0.039 0.0% |
+ calc_h_matrix: 36.224 11.190 1.5% ||
+ Apply H: 25.034 23.324 3.2% ||
+ HMM T: 1.710 1.710 0.2% |
+ diagonalize: 8.927 8.927 1.2% |
+ rotate_psi: 16.007 16.007 2.2% ||
+ calc. matrices: 115.895 64.603 8.9% |---|
+ Apply H: 51.293 47.998 6.6% |--|
+ HMM T: 3.294 3.294 0.5% |
+ diagonalize: 86.128 86.128 11.8% |----|
+ rotate_psi: 32.314 32.314 4.4% |-|
+ Density: 79.487 0.002 0.0% |
+ Atomic density matrices: 0.882 0.882 0.1% |
+ Mix: 64.665 64.665 8.9% |---|
+ Multipole moments: 0.029 0.029 0.0% |
+ Pseudo density: 13.910 12.661 1.7% ||
+ Symmetrize density: 1.248 1.248 0.2% |
+ Hamiltonian: 120.452 0.252 0.0% |
+ Atomic: 39.322 4.445 0.6% |
+ XC Correction: 34.877 34.877 4.8% |-|
+ Calculate atomic Hamiltonians: 65.456 65.456 9.0% |---|
+ Communicate: 0.007 0.007 0.0% |
+ Poisson: 0.069 0.069 0.0% |
+ XC 3D grid: 15.346 15.346 2.1% ||
+ Orthonormalize: 3.692 0.006 0.0% |
+ calc_s_matrix: 0.556 0.556 0.1% |
+ inverse-cholesky: 0.140 0.140 0.0% |
+ projections: 2.174 2.174 0.3% |
+ rotate_psi_s: 0.815 0.815 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 12.175 12.175 1.7% ||
+-------------------------------------------------------------------
+Total: 729.409 100.0%
+
+Memory usage: 586.34 MiB
+Date: Mon May 25 16:18:46 2026
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-2/relax.py b/tests/data/gpaw_mgo_test/v_Mg_-2/relax.py
new file mode 100644
index 000000000..f321e434d
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_-2/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=400),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=-2,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-2/relax.traj b/tests/data/gpaw_mgo_test/v_Mg_-2/relax.traj
new file mode 100644
index 000000000..5ac88d6a6
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_-2/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-2/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/v_Mg_-2/relaxed.gpw.gz
new file mode 100644
index 000000000..bfd34c7a5
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_-2/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_-2/structure.cif b/tests/data/gpaw_mgo_test/v_Mg_-2/structure.cif
new file mode 100644
index 000000000..8e3781fe5
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_-2/structure.cif
@@ -0,0 +1,121 @@
+# generated using pymatgen
+data_Mg47O48
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.27315998
+_cell_length_b 10.27315998
+_cell_length_c 10.27315998
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg47O48
+_chemical_formula_sum 'Mg47 O48'
+_cell_volume 885.25120061
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg32 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg33 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg34 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg35 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg36 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg37 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg38 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg39 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg40 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg41 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg42 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg43 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg44 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg45 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg46 1 0.91666667 0.75000000 0.08333333 1.0
+ O O47 1 0.70833333 0.12500000 0.54166667 1.0
+ O O48 1 0.79166667 0.87500000 0.45833333 1.0
+ O O49 1 0.70833333 0.62500000 0.54166667 1.0
+ O O50 1 0.79166667 0.37500000 0.45833333 1.0
+ O O51 1 0.20833333 0.12500000 0.54166667 1.0
+ O O52 1 0.87500000 0.12500000 0.37500000 1.0
+ O O53 1 0.29166667 0.87500000 0.45833333 1.0
+ O O54 1 0.95833333 0.87500000 0.29166667 1.0
+ O O55 1 0.62500000 0.87500000 0.12500000 1.0
+ O O56 1 0.20833333 0.62500000 0.54166667 1.0
+ O O57 1 0.87500000 0.62500000 0.37500000 1.0
+ O O58 1 0.29166667 0.37500000 0.45833333 1.0
+ O O59 1 0.95833333 0.37500000 0.29166667 1.0
+ O O60 1 0.62500000 0.37500000 0.12500000 1.0
+ O O61 1 0.37500000 0.12500000 0.37500000 1.0
+ O O62 1 0.04166667 0.12500000 0.20833333 1.0
+ O O63 1 0.70833333 0.12500000 0.04166667 1.0
+ O O64 1 0.45833333 0.87500000 0.29166667 1.0
+ O O65 1 0.12500000 0.87500000 0.12500000 1.0
+ O O66 1 0.79166667 0.87500000 0.95833333 1.0
+ O O67 1 0.37500000 0.62500000 0.37500000 1.0
+ O O68 1 0.04166667 0.62500000 0.20833333 1.0
+ O O69 1 0.70833333 0.62500000 0.04166667 1.0
+ O O70 1 0.45833333 0.37500000 0.29166667 1.0
+ O O71 1 0.12500000 0.37500000 0.12500000 1.0
+ O O72 1 0.79166667 0.37500000 0.95833333 1.0
+ O O73 1 0.54166667 0.12500000 0.20833333 1.0
+ O O74 1 0.20833333 0.12500000 0.04166667 1.0
+ O O75 1 0.87500000 0.12500000 0.87500000 1.0
+ O O76 1 0.29166667 0.87500000 0.95833333 1.0
+ O O77 1 0.95833333 0.87500000 0.79166667 1.0
+ O O78 1 0.62500000 0.87500000 0.62500000 1.0
+ O O79 1 0.54166667 0.62500000 0.20833333 1.0
+ O O80 1 0.20833333 0.62500000 0.04166667 1.0
+ O O81 1 0.87500000 0.62500000 0.87500000 1.0
+ O O82 1 0.29166667 0.37500000 0.95833333 1.0
+ O O83 1 0.95833333 0.37500000 0.79166667 1.0
+ O O84 1 0.62500000 0.37500000 0.62500000 1.0
+ O O85 1 0.37500000 0.12500000 0.87500000 1.0
+ O O86 1 0.04166667 0.12500000 0.70833333 1.0
+ O O87 1 0.45833333 0.87500000 0.79166667 1.0
+ O O88 1 0.12500000 0.87500000 0.62500000 1.0
+ O O89 1 0.37500000 0.62500000 0.87500000 1.0
+ O O90 1 0.04166667 0.62500000 0.70833333 1.0
+ O O91 1 0.45833333 0.37500000 0.79166667 1.0
+ O O92 1 0.12500000 0.37500000 0.62500000 1.0
+ O O93 1 0.54166667 0.12500000 0.70833333 1.0
+ O O94 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/v_Mg_0/gpaw_output.txt b/tests/data/gpaw_mgo_test/v_Mg_0/gpaw_output.txt
new file mode 100644
index 000000000..4600cccfa
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_0/gpaw_output.txt
@@ -0,0 +1,6951 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon May 25 16:18:48 2026
+Arch: x86_64
+Pid: 18137
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/v_Mg_0
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 400.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -354094.220222 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 4
+
+ ( 1 0 0) ( 0 0 1) ( 0 0 -1) (-1 0 0)
+ ( 0 1 0) ( 0 1 0) ( 0 -1 0) ( 0 -1 0)
+ ( 0 0 1) ( 1 0 0) (-1 0 0) ( 0 0 -1)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 400.000 eV
+ Number of coefficients: 16117 (reduced to 8059)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 48*48*48 grid
+ Fine grid: 96*96*96 grid
+ Total Charge: 0.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 96*96*96 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 203.66 MiB
+ Calculator: 51.42 MiB
+ Density: 7.84 MiB
+ Arrays: 3.69 MiB
+ Localized functions: 2.67 MiB
+ Mixer: 1.48 MiB
+ Hamiltonian: 2.81 MiB
+ Arrays: 2.74 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.06 MiB
+ Wavefunctions: 40.78 MiB
+ Arrays psit_nG: 14.12 MiB
+ Eigensolver: 23.22 MiB
+ Projections: 1.08 MiB
+ Projectors: 0.15 MiB
+ PW-descriptor: 2.20 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 95
+Number of atomic orbitals: 568
+Number of bands in calculation: 459
+Number of valence electrons: 758
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 459 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg Mg Mg
+ O O
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.280483 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.136580 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424387 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856097 0.144707 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.712193 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.568290 -2.170601 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.209443 7.798069 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712193 2.894135 7.089154 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856097 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424387 0.578827 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856097 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.712193 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136580 -1.736481 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.568290 5.643563 6.380238 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280483 3.328255 5.671323 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856097 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992677 1.012947 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.424387 1.447067 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.856097 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136580 -0.868240 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.568290 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136580 6.077683 4.962408 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568290 6.511804 3.544577 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.000000 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280483 4.196496 2.835662 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712193 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.992677 1.881188 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.424387 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.704870 -0.434120 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.136580 6.945924 2.126746 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.568290 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.848773 4.630616 1.417831 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.560967 2.315308 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.704870 7.380044 0.708915 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280483 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280483 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424387 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136580 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856097 -0.144707 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.848773 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856097 7.669458 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848773 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.280483 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712193 4.920029 4.607950 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992677 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000000 2.604721 3.899035 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.704870 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136580 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.712193 0.289413 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.856097 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.848773 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.712193 8.103578 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.856097 8.537698 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.712193 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856097 5.354150 3.190119 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.712193 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.992677 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.568290 3.038842 2.481204 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000000 3.472962 1.063373 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.280483 0.723534 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.712193 1.157654 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.280483 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.424387 6.367097 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.280483 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.712193 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424387 5.788270 1.772288 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.856097 6.222390 0.354458 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424387 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.568290 1.302361 8.152527 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.136580 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.856097 -1.012947 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424387 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.856097 6.801217 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.424387 7.235337 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.712193 4.051789 7.443612 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.280483 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000000 1.736481 6.734696 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568290 2.170601 5.316865 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.712193 -0.578827 6.025781 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.856097 4.485909 6.025781 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:19:15 -524.840205 +0.0000
+iter: 2 16:19:21 -514.969353 -0.38 -1.04 +0.0000
+iter: 3 16:19:27 -484.481609 -0.43 -1.10 +0.0000
+iter: 4 16:19:33 -505.771388 -0.03 -1.34 +0.0000
+iter: 5 16:19:39 -487.126598 -1.35 -1.37 +0.0000
+iter: 6 16:19:45 -483.854726 -1.93 -1.71 +0.0000
+iter: 7 16:19:51 -483.217409 -2.49 -2.07 +0.0000
+iter: 8 16:19:57 -483.241284 -2.28 -2.52 +0.0000
+iter: 9 16:20:03 -483.146581c -3.32 -2.51 +0.0000
+iter: 10 16:20:09 -483.149887c -4.64 -2.84 +0.0000
+iter: 11 16:20:15 -483.146263c -4.21 -2.93 +0.0000
+iter: 12 16:20:22 -483.146871c -5.56 -3.32 +0.0000
+iter: 13 16:20:28 -483.147715c -5.06 -3.47 +0.0000
+iter: 14 16:20:34 -483.147019c -5.51 -3.58 +0.0000
+iter: 15 16:20:40 -483.147087c -5.94 -3.82 +0.0000
+iter: 16 16:20:46 -483.147127c -6.57 -3.92 +0.0000
+iter: 17 16:20:52 -483.147040c -6.93 -4.05c +0.0000
+iter: 18 16:20:59 -483.146855c -6.95 -4.18c +0.0000
+iter: 19 16:21:05 -483.146788c -7.33 -4.36c +0.0000
+iter: 20 16:21:11 -483.146787c -7.71c -4.54c +0.0000
+
+Converged after 20 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +206.405155
+Potential: -28.576959
+External: +0.000000
+XC: -653.389725
+Entropy (-ST): -0.518382
+Local: -7.326066
+SIC: +0.000000
+--------------------------
+Free energy: -483.405977
+Extrapolated: -483.146787
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.59617 1.00000 -67.59617 1.00000
+ 1 -67.59524 1.00000 -67.59524 1.00000
+ 2 -67.59308 1.00000 -67.59308 1.00000
+ 3 -67.58759 1.00000 -67.58759 1.00000
+ 4 -67.58741 1.00000 -67.58741 1.00000
+ 5 -67.57858 1.00000 -67.57858 1.00000
+ 6 -67.57843 1.00000 -67.57843 1.00000
+ 7 -67.57297 1.00000 -67.57297 1.00000
+ 8 -67.57285 1.00000 -67.57285 1.00000
+ 9 -67.56547 1.00000 -67.56547 1.00000
+ 10 -67.56531 1.00000 -67.56531 1.00000
+ 11 -67.56395 1.00000 -67.56395 1.00000
+ 12 -67.56378 1.00000 -67.56378 1.00000
+ 13 -67.55848 1.00000 -67.55848 1.00000
+ 14 -67.55822 1.00000 -67.55822 1.00000
+ 15 -67.55791 1.00000 -67.55791 1.00000
+ 16 -67.55786 1.00000 -67.55786 1.00000
+ 17 -67.55782 1.00000 -67.55782 1.00000
+ 18 -67.55765 1.00000 -67.55765 1.00000
+ 19 -67.55658 1.00000 -67.55658 1.00000
+ 20 -67.55644 1.00000 -67.55644 1.00000
+ 21 -67.55478 1.00000 -67.55478 1.00000
+ 22 -67.55468 1.00000 -67.55468 1.00000
+ 23 -67.55433 1.00000 -67.55433 1.00000
+ 24 -67.55431 1.00000 -67.55431 1.00000
+ 25 -67.53447 1.00000 -67.53447 1.00000
+ 26 -67.52842 1.00000 -67.52842 1.00000
+ 27 -67.52838 1.00000 -67.52838 1.00000
+ 28 -67.51516 1.00000 -67.51516 1.00000
+ 29 -67.46426 1.00000 -67.46426 1.00000
+ 30 -67.46424 1.00000 -67.46424 1.00000
+ 31 -67.46423 1.00000 -67.46423 1.00000
+ 32 -67.46422 1.00000 -67.46422 1.00000
+ 33 -67.45450 1.00000 -67.45450 1.00000
+ 34 -67.45447 1.00000 -67.45447 1.00000
+ 35 -67.24452 1.00000 -67.24452 1.00000
+ 36 -67.24447 1.00000 -67.24447 1.00000
+ 37 -67.23883 1.00000 -67.23883 1.00000
+ 38 -67.23853 1.00000 -67.23853 1.00000
+ 39 -67.23773 1.00000 -67.23773 1.00000
+ 40 -67.23722 1.00000 -67.23722 1.00000
+ 41 -67.23511 1.00000 -67.23511 1.00000
+ 42 -67.23482 1.00000 -67.23482 1.00000
+ 43 -67.23146 1.00000 -67.23146 1.00000
+ 44 -67.23129 1.00000 -67.23129 1.00000
+ 45 -67.23011 1.00000 -67.23011 1.00000
+ 46 -67.22991 1.00000 -67.22991 1.00000
+ 47 -34.40324 1.00000 -34.40324 1.00000
+ 48 -34.40026 1.00000 -34.40026 1.00000
+ 49 -34.39459 1.00000 -34.39459 1.00000
+ 50 -34.39389 1.00000 -34.39389 1.00000
+ 51 -34.38462 1.00000 -34.38462 1.00000
+ 52 -34.38391 1.00000 -34.38391 1.00000
+ 53 -34.38243 1.00000 -34.38243 1.00000
+ 54 -34.37881 1.00000 -34.37881 1.00000
+ 55 -34.37855 1.00000 -34.37855 1.00000
+ 56 -34.37811 1.00000 -34.37811 1.00000
+ 57 -34.37745 1.00000 -34.37745 1.00000
+ 58 -34.37738 1.00000 -34.37738 1.00000
+ 59 -34.37444 1.00000 -34.37444 1.00000
+ 60 -34.37377 1.00000 -34.37377 1.00000
+ 61 -34.37197 1.00000 -34.37197 1.00000
+ 62 -34.37043 1.00000 -34.37043 1.00000
+ 63 -34.36812 1.00000 -34.36812 1.00000
+ 64 -34.36803 1.00000 -34.36803 1.00000
+ 65 -34.36581 1.00000 -34.36581 1.00000
+ 66 -34.36152 1.00000 -34.36152 1.00000
+ 67 -34.35961 1.00000 -34.35961 1.00000
+ 68 -34.35910 1.00000 -34.35910 1.00000
+ 69 -34.35805 1.00000 -34.35805 1.00000
+ 70 -34.35801 1.00000 -34.35801 1.00000
+ 71 -34.35619 1.00000 -34.35619 1.00000
+ 72 -34.35577 1.00000 -34.35577 1.00000
+ 73 -34.35561 1.00000 -34.35561 1.00000
+ 74 -34.35527 1.00000 -34.35527 1.00000
+ 75 -34.35466 1.00000 -34.35466 1.00000
+ 76 -34.35298 1.00000 -34.35298 1.00000
+ 77 -34.35083 1.00000 -34.35083 1.00000
+ 78 -34.34997 1.00000 -34.34997 1.00000
+ 79 -34.34968 1.00000 -34.34968 1.00000
+ 80 -34.34730 1.00000 -34.34730 1.00000
+ 81 -34.34687 1.00000 -34.34687 1.00000
+ 82 -34.34498 1.00000 -34.34498 1.00000
+ 83 -34.34469 1.00000 -34.34469 1.00000
+ 84 -34.34248 1.00000 -34.34248 1.00000
+ 85 -34.34072 1.00000 -34.34072 1.00000
+ 86 -34.34045 1.00000 -34.34045 1.00000
+ 87 -34.34027 1.00000 -34.34027 1.00000
+ 88 -34.33721 1.00000 -34.33721 1.00000
+ 89 -34.33687 1.00000 -34.33687 1.00000
+ 90 -34.33650 1.00000 -34.33650 1.00000
+ 91 -34.33607 1.00000 -34.33607 1.00000
+ 92 -34.33536 1.00000 -34.33536 1.00000
+ 93 -34.33523 1.00000 -34.33523 1.00000
+ 94 -34.33373 1.00000 -34.33373 1.00000
+ 95 -34.33334 1.00000 -34.33334 1.00000
+ 96 -34.33113 1.00000 -34.33113 1.00000
+ 97 -34.33072 1.00000 -34.33072 1.00000
+ 98 -34.33066 1.00000 -34.33066 1.00000
+ 99 -34.33049 1.00000 -34.33049 1.00000
+ 100 -34.32934 1.00000 -34.32934 1.00000
+ 101 -34.32886 1.00000 -34.32886 1.00000
+ 102 -34.32800 1.00000 -34.32800 1.00000
+ 103 -34.32653 1.00000 -34.32653 1.00000
+ 104 -34.32588 1.00000 -34.32588 1.00000
+ 105 -34.32543 1.00000 -34.32543 1.00000
+ 106 -34.32432 1.00000 -34.32432 1.00000
+ 107 -34.32385 1.00000 -34.32385 1.00000
+ 108 -34.32364 1.00000 -34.32364 1.00000
+ 109 -34.32338 1.00000 -34.32338 1.00000
+ 110 -34.32319 1.00000 -34.32319 1.00000
+ 111 -34.32286 1.00000 -34.32286 1.00000
+ 112 -34.32263 1.00000 -34.32263 1.00000
+ 113 -34.32013 1.00000 -34.32013 1.00000
+ 114 -34.31951 1.00000 -34.31951 1.00000
+ 115 -34.31866 1.00000 -34.31866 1.00000
+ 116 -34.31694 1.00000 -34.31694 1.00000
+ 117 -34.31533 1.00000 -34.31533 1.00000
+ 118 -34.31492 1.00000 -34.31492 1.00000
+ 119 -34.31447 1.00000 -34.31447 1.00000
+ 120 -34.31370 1.00000 -34.31370 1.00000
+ 121 -34.31172 1.00000 -34.31172 1.00000
+ 122 -34.31138 1.00000 -34.31138 1.00000
+ 123 -34.30898 1.00000 -34.30898 1.00000
+ 124 -34.30881 1.00000 -34.30881 1.00000
+ 125 -34.30570 1.00000 -34.30570 1.00000
+ 126 -34.29999 1.00000 -34.29999 1.00000
+ 127 -34.29919 1.00000 -34.29919 1.00000
+ 128 -34.29714 1.00000 -34.29714 1.00000
+ 129 -34.29567 1.00000 -34.29567 1.00000
+ 130 -34.29346 1.00000 -34.29346 1.00000
+ 131 -34.29326 1.00000 -34.29326 1.00000
+ 132 -34.28722 1.00000 -34.28722 1.00000
+ 133 -34.28266 1.00000 -34.28266 1.00000
+ 134 -34.24354 1.00000 -34.24354 1.00000
+ 135 -34.24300 1.00000 -34.24300 1.00000
+ 136 -34.24281 1.00000 -34.24281 1.00000
+ 137 -34.24214 1.00000 -34.24214 1.00000
+ 138 -34.24029 1.00000 -34.24029 1.00000
+ 139 -34.24017 1.00000 -34.24017 1.00000
+ 140 -34.23939 1.00000 -34.23939 1.00000
+ 141 -34.23856 1.00000 -34.23856 1.00000
+ 142 -34.23471 1.00000 -34.23471 1.00000
+ 143 -34.23424 1.00000 -34.23424 1.00000
+ 144 -34.23384 1.00000 -34.23384 1.00000
+ 145 -34.23359 1.00000 -34.23359 1.00000
+ 146 -34.23291 1.00000 -34.23291 1.00000
+ 147 -34.23109 1.00000 -34.23109 1.00000
+ 148 -34.23104 1.00000 -34.23104 1.00000
+ 149 -34.22736 1.00000 -34.22736 1.00000
+ 150 -34.22401 1.00000 -34.22401 1.00000
+ 151 -34.22387 1.00000 -34.22387 1.00000
+ 152 -34.04881 1.00000 -34.04881 1.00000
+ 153 -34.04202 1.00000 -34.04202 1.00000
+ 154 -34.03675 1.00000 -34.03675 1.00000
+ 155 -34.03635 1.00000 -34.03635 1.00000
+ 156 -34.03396 1.00000 -34.03396 1.00000
+ 157 -34.03337 1.00000 -34.03337 1.00000
+ 158 -34.02988 1.00000 -34.02988 1.00000
+ 159 -34.02967 1.00000 -34.02967 1.00000
+ 160 -34.02617 1.00000 -34.02617 1.00000
+ 161 -34.02225 1.00000 -34.02225 1.00000
+ 162 -34.02168 1.00000 -34.02168 1.00000
+ 163 -34.02144 1.00000 -34.02144 1.00000
+ 164 -34.02021 1.00000 -34.02021 1.00000
+ 165 -34.01989 1.00000 -34.01989 1.00000
+ 166 -34.01952 1.00000 -34.01952 1.00000
+ 167 -34.01335 1.00000 -34.01335 1.00000
+ 168 -34.01323 1.00000 -34.01323 1.00000
+ 169 -34.00986 1.00000 -34.00986 1.00000
+ 170 -34.00845 1.00000 -34.00845 1.00000
+ 171 -34.00699 1.00000 -34.00699 1.00000
+ 172 -34.00646 1.00000 -34.00646 1.00000
+ 173 -34.00321 1.00000 -34.00321 1.00000
+ 174 -34.00289 1.00000 -34.00289 1.00000
+ 175 -34.00255 1.00000 -34.00255 1.00000
+ 176 -33.99895 1.00000 -33.99895 1.00000
+ 177 -33.99832 1.00000 -33.99832 1.00000
+ 178 -33.99801 1.00000 -33.99801 1.00000
+ 179 -33.99630 1.00000 -33.99630 1.00000
+ 180 -33.99587 1.00000 -33.99587 1.00000
+ 181 -33.99309 1.00000 -33.99309 1.00000
+ 182 -33.99253 1.00000 -33.99253 1.00000
+ 183 -33.98878 1.00000 -33.98878 1.00000
+ 184 -33.98816 1.00000 -33.98816 1.00000
+ 185 -33.98707 1.00000 -33.98707 1.00000
+ 186 -33.98428 1.00000 -33.98428 1.00000
+ 187 -33.98416 1.00000 -33.98416 1.00000
+ 188 -12.72923 1.00000 -12.72923 1.00000
+ 189 -12.15248 1.00000 -12.15248 1.00000
+ 190 -12.14622 1.00000 -12.14622 1.00000
+ 191 -12.09373 1.00000 -12.09373 1.00000
+ 192 -12.07070 1.00000 -12.07070 1.00000
+ 193 -12.03808 1.00000 -12.03808 1.00000
+ 194 -12.00556 1.00000 -12.00556 1.00000
+ 195 -11.96811 1.00000 -11.96811 1.00000
+ 196 -11.94712 1.00000 -11.94712 1.00000
+ 197 -11.89202 1.00000 -11.89202 1.00000
+ 198 -11.88761 1.00000 -11.88761 1.00000
+ 199 -11.78510 1.00000 -11.78510 1.00000
+ 200 -11.75423 1.00000 -11.75423 1.00000
+ 201 -11.67155 1.00000 -11.67155 1.00000
+ 202 -11.65506 1.00000 -11.65506 1.00000
+ 203 -11.65394 1.00000 -11.65394 1.00000
+ 204 -11.53797 1.00000 -11.53797 1.00000
+ 205 -11.49891 1.00000 -11.49891 1.00000
+ 206 -11.49470 1.00000 -11.49470 1.00000
+ 207 -11.48993 1.00000 -11.48993 1.00000
+ 208 -11.46283 1.00000 -11.46283 1.00000
+ 209 -11.45528 1.00000 -11.45528 1.00000
+ 210 -11.44920 1.00000 -11.44920 1.00000
+ 211 -11.41173 1.00000 -11.41173 1.00000
+ 212 -11.39287 1.00000 -11.39287 1.00000
+ 213 -11.38543 1.00000 -11.38543 1.00000
+ 214 -11.35467 1.00000 -11.35467 1.00000
+ 215 -11.34588 1.00000 -11.34588 1.00000
+ 216 -11.34562 1.00000 -11.34562 1.00000
+ 217 -11.33263 1.00000 -11.33263 1.00000
+ 218 -11.32179 1.00000 -11.32179 1.00000
+ 219 -11.31474 1.00000 -11.31474 1.00000
+ 220 -11.31390 1.00000 -11.31390 1.00000
+ 221 -11.30050 1.00000 -11.30050 1.00000
+ 222 -11.29581 1.00000 -11.29581 1.00000
+ 223 -11.29167 1.00000 -11.29167 1.00000
+ 224 -11.28181 1.00000 -11.28181 1.00000
+ 225 -11.28094 1.00000 -11.28094 1.00000
+ 226 -11.25847 1.00000 -11.25847 1.00000
+ 227 -11.25374 1.00000 -11.25374 1.00000
+ 228 -11.24223 1.00000 -11.24223 1.00000
+ 229 -11.22554 1.00000 -11.22554 1.00000
+ 230 -10.86142 1.00000 -10.86142 1.00000
+ 231 -10.66470 1.00000 -10.66470 1.00000
+ 232 -10.65386 1.00000 -10.65386 1.00000
+ 233 -10.63997 1.00000 -10.63997 1.00000
+ 234 -10.55574 1.00000 -10.55574 1.00000
+ 235 -10.54868 1.00000 -10.54868 1.00000
+ 236 0.15985 1.00000 0.15985 1.00000
+ 237 0.16028 1.00000 0.16028 1.00000
+ 238 0.16031 1.00000 0.16031 1.00000
+ 239 0.19051 1.00000 0.19051 1.00000
+ 240 0.68004 1.00000 0.68004 1.00000
+ 241 0.68173 1.00000 0.68173 1.00000
+ 242 0.68265 1.00000 0.68265 1.00000
+ 243 0.98450 1.00000 0.98450 1.00000
+ 244 0.99033 1.00000 0.99033 1.00000
+ 245 0.99384 1.00000 0.99384 1.00000
+ 246 0.99661 1.00000 0.99661 1.00000
+ 247 0.99882 1.00000 0.99882 1.00000
+ 248 1.02502 1.00000 1.02502 1.00000
+ 249 1.12883 1.00000 1.12883 1.00000
+ 250 1.15724 1.00000 1.15724 1.00000
+ 251 1.16749 1.00000 1.16749 1.00000
+ 252 1.19330 1.00000 1.19330 1.00000
+ 253 1.22196 1.00000 1.22196 1.00000
+ 254 1.22328 1.00000 1.22328 1.00000
+ 255 1.22870 1.00000 1.22870 1.00000
+ 256 1.27099 1.00000 1.27099 1.00000
+ 257 1.31346 1.00000 1.31346 1.00000
+ 258 1.31606 1.00000 1.31606 1.00000
+ 259 1.33264 1.00000 1.33264 1.00000
+ 260 1.34415 1.00000 1.34415 1.00000
+ 261 1.34579 1.00000 1.34579 1.00000
+ 262 1.37069 1.00000 1.37069 1.00000
+ 263 1.37805 1.00000 1.37805 1.00000
+ 264 1.39957 1.00000 1.39957 1.00000
+ 265 1.49034 1.00000 1.49034 1.00000
+ 266 1.51321 1.00000 1.51321 1.00000
+ 267 1.55441 1.00000 1.55441 1.00000
+ 268 1.56037 1.00000 1.56037 1.00000
+ 269 1.64269 1.00000 1.64269 1.00000
+ 270 1.66336 1.00000 1.66336 1.00000
+ 271 1.69525 1.00000 1.69525 1.00000
+ 272 1.73828 1.00000 1.73828 1.00000
+ 273 1.74114 1.00000 1.74114 1.00000
+ 274 1.86310 1.00000 1.86310 1.00000
+ 275 1.90736 1.00000 1.90736 1.00000
+ 276 1.93560 1.00000 1.93560 1.00000
+ 277 1.99439 1.00000 1.99439 1.00000
+ 278 2.01703 1.00000 2.01703 1.00000
+ 279 2.06250 1.00000 2.06250 1.00000
+ 280 2.11624 1.00000 2.11624 1.00000
+ 281 2.14161 1.00000 2.14161 1.00000
+ 282 2.18743 1.00000 2.18743 1.00000
+ 283 2.20372 1.00000 2.20372 1.00000
+ 284 2.21981 1.00000 2.21981 1.00000
+ 285 2.23673 1.00000 2.23673 1.00000
+ 286 2.27369 1.00000 2.27369 1.00000
+ 287 2.31877 1.00000 2.31877 1.00000
+ 288 2.33313 1.00000 2.33313 1.00000
+ 289 2.34698 1.00000 2.34698 1.00000
+ 290 2.46955 1.00000 2.46955 1.00000
+ 291 2.49990 1.00000 2.49990 1.00000
+ 292 2.60176 1.00000 2.60176 1.00000
+ 293 2.61838 1.00000 2.61838 1.00000
+ 294 2.64474 1.00000 2.64474 1.00000
+ 295 2.77942 1.00000 2.77942 1.00000
+ 296 2.83223 1.00000 2.83223 1.00000
+ 297 2.92301 1.00000 2.92301 1.00000
+ 298 2.94517 1.00000 2.94517 1.00000
+ 299 2.95291 1.00000 2.95291 1.00000
+ 300 2.96149 1.00000 2.96149 1.00000
+ 301 2.97359 1.00000 2.97359 1.00000
+ 302 2.99521 1.00000 2.99521 1.00000
+ 303 3.01345 1.00000 3.01345 1.00000
+ 304 3.06736 1.00000 3.06736 1.00000
+ 305 3.16567 1.00000 3.16567 1.00000
+ 306 3.17351 1.00000 3.17351 1.00000
+ 307 3.44644 1.00000 3.44644 1.00000
+ 308 3.45653 1.00000 3.45653 1.00000
+ 309 3.46871 1.00000 3.46871 1.00000
+ 310 3.47562 1.00000 3.47562 1.00000
+ 311 3.50430 1.00000 3.50430 1.00000
+ 312 3.52674 1.00000 3.52674 1.00000
+ 313 3.52762 1.00000 3.52762 1.00000
+ 314 3.53694 1.00000 3.53694 1.00000
+ 315 3.54871 1.00000 3.54871 1.00000
+ 316 3.58817 1.00000 3.58817 1.00000
+ 317 3.58879 1.00000 3.58879 1.00000
+ 318 3.60726 1.00000 3.60726 1.00000
+ 319 3.64299 1.00000 3.64299 1.00000
+ 320 3.65286 1.00000 3.65286 1.00000
+ 321 3.66641 1.00000 3.66641 1.00000
+ 322 3.66723 1.00000 3.66723 1.00000
+ 323 3.67463 1.00000 3.67463 1.00000
+ 324 3.70070 1.00000 3.70070 1.00000
+ 325 3.71653 1.00000 3.71653 1.00000
+ 326 3.75183 1.00000 3.75183 1.00000
+ 327 3.75740 1.00000 3.75740 1.00000
+ 328 3.77802 1.00000 3.77802 1.00000
+ 329 3.79088 1.00000 3.79088 1.00000
+ 330 3.79634 1.00000 3.79634 1.00000
+ 331 3.84573 1.00000 3.84573 1.00000
+ 332 3.84593 1.00000 3.84593 1.00000
+ 333 3.84715 1.00000 3.84715 1.00000
+ 334 3.85613 1.00000 3.85613 1.00000
+ 335 3.87142 1.00000 3.87142 1.00000
+ 336 3.90522 1.00000 3.90522 1.00000
+ 337 3.91510 1.00000 3.91510 1.00000
+ 338 3.91589 1.00000 3.91589 1.00000
+ 339 3.92878 1.00000 3.92878 1.00000
+ 340 3.93268 1.00000 3.93268 1.00000
+ 341 3.93909 1.00000 3.93909 1.00000
+ 342 3.94913 1.00000 3.94913 1.00000
+ 343 3.97636 1.00000 3.97636 1.00000
+ 344 3.99454 1.00000 3.99454 1.00000
+ 345 4.03350 1.00000 4.03350 1.00000
+ 346 4.04071 0.99999 4.04071 0.99999
+ 347 4.05571 0.99999 4.05571 0.99999
+ 348 4.06553 0.99999 4.06553 0.99999
+ 349 4.06922 0.99999 4.06922 0.99999
+ 350 4.08348 0.99999 4.08348 0.99999
+ 351 4.11123 0.99999 4.11123 0.99999
+ 352 4.12301 0.99999 4.12301 0.99999
+ 353 4.18355 0.99998 4.18355 0.99998
+ 354 4.21727 0.99997 4.21727 0.99997
+ 355 4.21865 0.99997 4.21865 0.99997
+ 356 4.22776 0.99997 4.22776 0.99997
+ 357 4.25434 0.99996 4.25434 0.99996
+ 358 4.27057 0.99995 4.27057 0.99995
+ 359 4.28134 0.99994 4.28134 0.99994
+ 360 4.32032 0.99992 4.32032 0.99992
+ 361 4.32848 0.99991 4.32848 0.99991
+ 362 4.36991 0.99986 4.36991 0.99986
+ 363 4.40475 0.99981 4.40475 0.99981
+ 364 4.43704 0.99973 4.43704 0.99973
+ 365 4.43870 0.99973 4.43870 0.99973
+ 366 4.44689 0.99971 4.44689 0.99971
+ 367 4.45151 0.99969 4.45151 0.99969
+ 368 4.53044 0.99932 4.53044 0.99932
+ 369 4.59723 0.99868 4.59723 0.99868
+ 370 4.60384 0.99859 4.60384 0.99859
+ 371 4.61528 0.99842 4.61528 0.99842
+ 372 4.64130 0.99796 4.64130 0.99796
+ 373 4.68750 0.99676 4.68750 0.99676
+ 374 4.70771 0.99604 4.70771 0.99604
+ 375 5.09460 0.83993 5.09460 0.83993
+ 376 5.11786 0.80614 5.11786 0.80614
+ 377 5.11975 0.80317 5.11975 0.80317
+ 378 5.12695 0.79153 5.12695 0.79153
+ 379 5.13645 0.77542 5.13645 0.77542
+ 380 9.66665 0.00000 9.66665 0.00000
+ 381 12.05663 0.00000 12.05663 0.00000
+ 382 12.07438 0.00000 12.07438 0.00000
+ 383 12.62543 0.00000 12.62543 0.00000
+ 384 12.65251 0.00000 12.65251 0.00000
+ 385 12.74309 0.00000 12.74309 0.00000
+ 386 12.75423 0.00000 12.75423 0.00000
+ 387 12.75758 0.00000 12.75758 0.00000
+ 388 12.82344 0.00000 12.82344 0.00000
+ 389 12.88152 0.00000 12.88152 0.00000
+ 390 12.89249 0.00000 12.89249 0.00000
+ 391 12.96309 0.00000 12.96309 0.00000
+ 392 13.01452 0.00000 13.01452 0.00000
+ 393 13.23217 0.00000 13.23217 0.00000
+ 394 13.29162 0.00000 13.29162 0.00000
+ 395 13.41837 0.00000 13.41837 0.00000
+ 396 13.51449 0.00000 13.51449 0.00000
+ 397 14.05029 0.00000 14.05029 0.00000
+ 398 14.06241 0.00000 14.06241 0.00000
+ 399 14.07670 0.00000 14.07670 0.00000
+ 400 14.11085 0.00000 14.11085 0.00000
+ 401 14.13084 0.00000 14.13084 0.00000
+ 402 14.13452 0.00000 14.13452 0.00000
+ 403 14.25036 0.00000 14.25036 0.00000
+ 404 14.69257 0.00000 14.69257 0.00000
+ 405 14.69410 0.00000 14.69410 0.00000
+ 406 14.70551 0.00000 14.70551 0.00000
+ 407 14.71169 0.00000 14.71169 0.00000
+ 408 14.73176 0.00000 14.73176 0.00000
+ 409 14.75212 0.00000 14.75212 0.00000
+ 410 14.95417 0.00000 14.95417 0.00000
+ 411 15.00388 0.00000 15.00388 0.00000
+ 412 15.00893 0.00000 15.00893 0.00000
+ 413 15.05619 0.00000 15.05619 0.00000
+ 414 15.06922 0.00000 15.06922 0.00000
+ 415 15.16658 0.00000 15.16658 0.00000
+ 416 15.27920 0.00000 15.27920 0.00000
+ 417 15.29644 0.00000 15.29644 0.00000
+ 418 15.31713 0.00000 15.31713 0.00000
+ 419 15.38548 0.00000 15.38548 0.00000
+ 420 15.43065 0.00000 15.43065 0.00000
+ 421 15.43781 0.00000 15.43781 0.00000
+ 422 15.44641 0.00000 15.44641 0.00000
+ 423 15.44809 0.00000 15.44809 0.00000
+ 424 15.49231 0.00000 15.49231 0.00000
+ 425 15.55743 0.00000 15.55743 0.00000
+ 426 15.56023 0.00000 15.56023 0.00000
+ 427 15.61316 0.00000 15.61316 0.00000
+ 428 15.63885 0.00000 15.63885 0.00000
+ 429 15.69197 0.00000 15.69197 0.00000
+ 430 15.87211 0.00000 15.87211 0.00000
+ 431 16.00676 0.00000 16.00676 0.00000
+ 432 16.01047 0.00000 16.01047 0.00000
+ 433 16.08616 0.00000 16.08616 0.00000
+ 434 16.14468 0.00000 16.14468 0.00000
+ 435 16.17092 0.00000 16.17092 0.00000
+ 436 16.29905 0.00000 16.29905 0.00000
+ 437 16.30463 0.00000 16.30463 0.00000
+ 438 16.31836 0.00000 16.31836 0.00000
+ 439 16.46320 0.00000 16.46320 0.00000
+ 440 16.51167 0.00000 16.51167 0.00000
+ 441 16.54700 0.00000 16.54700 0.00000
+ 442 16.57401 0.00000 16.57401 0.00000
+ 443 16.62223 0.00000 16.62223 0.00000
+ 444 16.62573 0.00000 16.62573 0.00000
+ 445 16.63071 0.00000 16.63071 0.00000
+ 446 16.64558 0.00000 16.64558 0.00000
+ 447 16.70294 0.00000 16.70294 0.00000
+ 448 16.72128 0.00000 16.72128 0.00000
+ 449 16.73659 0.00000 16.73659 0.00000
+ 450 16.89454 0.00000 16.89454 0.00000
+ 451 16.89647 0.00000 16.89647 0.00000
+ 452 16.98108 0.00000 16.98108 0.00000
+ 453 17.00024 0.00000 17.00024 0.00000
+ 454 17.00117 0.00000 17.00117 0.00000
+ 455 17.05589 0.00000 17.05589 0.00000
+ 456 17.15858 0.00000 17.15858 0.00000
+ 457 17.16195 0.00000 17.16195 0.00000
+ 458 17.48685 0.00000 17.48685 0.00000
+
+Fermi level: 5.26037
+
+Gap: 4.530 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.29085 -0.91609 0.23377
+ 1 Mg -0.85583 -0.14466 0.47247
+ 2 Mg -0.57127 0.77036 0.24217
+ 3 Mg -0.01442 -0.00244 0.00796
+ 4 Mg 0.05195 -0.04591 0.03410
+ 5 Mg -0.06502 -0.04290 0.01184
+ 6 Mg 0.86498 -0.13890 0.48429
+ 7 Mg -0.00527 -0.00089 0.00291
+ 8 Mg 0.00000 -0.00000 0.00000
+ 9 Mg 0.08777 0.06435 0.03431
+ 10 Mg -0.05319 0.02292 0.05342
+ 11 Mg 0.05321 0.04986 0.02658
+ 12 Mg -0.01924 -0.00325 0.01062
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.05415 -0.07826 0.07412
+ 15 Mg 0.01297 -0.02082 -0.06453
+ 16 Mg 0.03179 -0.04414 -0.10031
+ 17 Mg 0.00375 -0.28447 0.95973
+ 18 Mg 0.00000 -0.00000 0.00000
+ 19 Mg -0.00375 0.28447 -0.95973
+ 20 Mg 0.29529 0.63978 0.73079
+ 21 Mg 0.05464 0.03225 0.02720
+ 22 Mg -0.01390 0.05234 -0.05510
+ 23 Mg -0.01723 0.03795 0.06547
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg 0.01723 -0.03795 -0.06547
+ 26 Mg 0.01390 -0.05234 0.05510
+ 27 Mg -0.05464 -0.03225 -0.02720
+ 28 Mg -0.29529 -0.63978 -0.73079
+ 29 Mg 0.00527 0.00089 -0.00291
+ 30 Mg -0.86498 0.13890 -0.48429
+ 31 Mg -0.03179 0.04414 0.10031
+ 32 Mg -0.01297 0.02082 0.06453
+ 33 Mg -0.05415 0.07826 -0.07412
+ 34 Mg 0.01924 0.00325 -0.01062
+ 35 Mg -0.05321 -0.04986 -0.02658
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.05319 -0.02292 -0.05342
+ 38 Mg -0.08777 -0.06435 -0.03431
+ 39 Mg 0.85583 0.14466 -0.47247
+ 40 Mg 0.00000 -0.00000 0.00000
+ 41 Mg 0.06502 0.04290 -0.01184
+ 42 Mg -0.05195 0.04591 -0.03410
+ 43 Mg 0.01442 0.00244 -0.00796
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg 0.57127 -0.77036 -0.24217
+ 46 Mg 0.29085 0.91609 -0.23377
+ 47 O 0.00395 0.05704 -0.09978
+ 48 O -0.01279 0.00175 -0.10803
+ 49 O -0.01434 -0.07390 -0.10603
+ 50 O -0.00598 0.00678 -0.00416
+ 51 O 0.01279 -0.00175 0.10803
+ 52 O -0.10031 0.01101 0.05337
+ 53 O -0.00395 -0.05704 0.09978
+ 54 O -0.14193 -0.16786 0.20287
+ 55 O -0.09156 -0.04344 0.05255
+ 56 O 0.00598 -0.00678 0.00416
+ 57 O -0.01114 -0.03024 0.00060
+ 58 O 0.01434 0.07390 0.10603
+ 59 O -0.06551 0.08918 0.06364
+ 60 O -0.01373 0.02604 0.01313
+ 61 O 0.14239 0.02947 0.26695
+ 62 O -0.50827 0.44249 1.07173
+ 63 O -0.28152 0.09629 0.03089
+ 64 O 0.09906 -0.03963 0.04291
+ 65 O 0.52094 -0.97233 0.64592
+ 66 O -1.02942 -0.70241 -0.22285
+ 67 O 0.01037 -0.01573 0.01396
+ 68 O -0.02105 -0.10295 0.05689
+ 69 O -0.06285 -0.11088 0.00722
+ 70 O 0.06189 0.08194 0.07977
+ 71 O 0.00831 0.27601 0.09957
+ 72 O -0.08374 0.08523 0.00095
+ 73 O 0.08351 0.01020 0.06899
+ 74 O 1.02942 0.70241 0.22285
+ 75 O -0.52094 0.97233 -0.64592
+ 76 O 0.28152 -0.09629 -0.03089
+ 77 O 0.50827 -0.44249 -1.07173
+ 78 O -0.14239 -0.02947 -0.26695
+ 79 O 0.00218 -0.00743 0.00626
+ 80 O 0.08374 -0.08523 -0.00095
+ 81 O -0.00831 -0.27601 -0.09957
+ 82 O 0.06285 0.11088 -0.00722
+ 83 O 0.02105 0.10295 -0.05689
+ 84 O -0.01037 0.01573 -0.01396
+ 85 O 0.09156 0.04344 -0.05255
+ 86 O 0.14193 0.16786 -0.20287
+ 87 O -0.08351 -0.01020 -0.06899
+ 88 O 0.10031 -0.01101 -0.05337
+ 89 O 0.01373 -0.02604 -0.01313
+ 90 O 0.06551 -0.08918 -0.06364
+ 91 O -0.00218 0.00743 -0.00626
+ 92 O 0.01114 0.03024 -0.00060
+ 93 O -0.09906 0.03963 -0.04291
+ 94 O -0.06189 -0.08194 -0.07977
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMggO
+ Mg MO Mgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.284638 0.131620 7.801409 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.580516 -2.172668 7.095903 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.144741 5.220448 7.801529 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.424593 2.894100 7.089268 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856839 0.144051 7.798556 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.713122 0.578214 6.380408 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.580647 -2.172585 7.096072 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000075 -1.736494 5.671365 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.001254 5.210362 7.798559 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.569050 5.643891 6.381002 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712954 2.894847 7.089534 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856372 3.328209 5.671475 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.425160 0.577709 6.381297 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856282 1.012650 4.961486 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.711739 1.446437 3.543144 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136634 -1.740545 5.685034 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000054 -0.864177 2.821951 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.572508 5.652703 6.390678 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000781 6.078144 4.962796 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568489 6.512551 3.543790 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280237 3.328797 5.672258 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855850 4.195954 2.834726 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992875 1.012200 4.963195 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.423606 1.446607 3.544188 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.851878 1.872048 2.116306 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136655 -0.868228 2.835620 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.555933 -0.432136 1.410912 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136126 6.078314 4.963841 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568105 6.512101 3.545499 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.000774 6.947042 2.125687 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280758 4.196542 2.835510 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.711433 4.629904 1.417451 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.993436 1.880860 2.125983 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.423133 2.314389 0.708425 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.717096 -0.432054 1.411081 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.137509 6.946537 2.126577 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.567548 7.380700 0.708428 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.848979 4.630651 1.417717 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.569128 2.304303 0.705456 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.709025 7.393131 0.705576 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280540 -0.143892 4.606525 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280301 7.669483 3.897491 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.424182 4.918974 4.606435 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136495 2.604818 3.898975 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855914 -0.144732 4.609493 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.847340 0.289571 3.190882 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856153 7.668643 3.900460 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.846746 8.101180 2.484102 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.279175 8.537078 1.064124 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712108 4.919933 4.608010 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992518 5.353718 3.190128 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.000205 2.605777 3.900549 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.703934 3.040116 2.482113 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136384 3.473334 1.063561 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.714227 0.289835 3.193933 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.863358 0.729855 1.787599 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.844752 1.159030 0.354899 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.713608 8.103012 2.481817 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.848655 8.523808 1.072601 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.697487 6.357063 8.149343 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856245 5.353925 3.190319 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.712494 5.786799 1.773101 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.991779 6.220806 0.354561 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.569174 3.040012 2.482343 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000119 3.476905 1.064795 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.567094 1.303578 8.152541 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.281676 0.723680 1.773274 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.726899 1.167688 0.357641 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.273041 -0.999057 7.434384 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.420365 6.365721 8.152086 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.287744 6.794896 6.719386 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.710159 7.234916 5.313052 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424418 5.788164 1.772378 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.857293 6.221173 0.354444 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424268 4.047846 7.442189 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.567392 1.303945 8.152424 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.136881 1.737952 6.733883 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.568142 2.170826 5.316666 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.854789 -1.012327 7.442861 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422359 -0.576429 6.022883 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.857290 6.801071 6.733711 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.422954 7.235180 5.316103 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711997 4.051417 7.443424 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.279547 4.484635 6.024872 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000031 1.736587 6.734607 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568131 2.171033 5.316857 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.710778 -0.578261 6.025168 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.855213 4.484739 6.024641 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:21:23 -483.463898 -3.04 +0.0000
+iter: 2 16:21:29 -483.452007 -4.14 -3.07 +0.0000
+iter: 3 16:21:36 -483.443594c -4.28 -3.16 +0.0000
+iter: 4 16:21:42 -483.439413c -4.22 -3.28 +0.0000
+iter: 5 16:21:48 -483.438755c -4.57 -3.62 +0.0000
+iter: 6 16:21:54 -483.438519c -5.29 -3.91 +0.0000
+iter: 7 16:22:00 -483.438591c -6.20 -4.00c +0.0000
+iter: 8 16:22:06 -483.438299c -6.10 -4.13c +0.0000
+iter: 9 16:22:12 -483.438280c -6.92 -4.40c +0.0000
+iter: 10 16:22:18 -483.438289c -7.38 -4.47c +0.0000
+iter: 11 16:22:24 -483.438275c -7.07 -4.67c +0.0000
+iter: 12 16:22:30 -483.438290c -7.61c -4.82c +0.0000
+
+Converged after 12 iterations.
+
+Dipole moment: (0.000000, -0.000000, -0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +206.055363
+Potential: -28.325033
+External: +0.000000
+XC: -653.606232
+Entropy (-ST): -0.523789
+Local: -7.300493
+SIC: +0.000000
+--------------------------
+Free energy: -483.700184
+Extrapolated: -483.438290
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.57263 1.00000 -67.57263 1.00000
+ 1 -67.57194 1.00000 -67.57194 1.00000
+ 2 -67.56659 1.00000 -67.56659 1.00000
+ 3 -67.56627 1.00000 -67.56627 1.00000
+ 4 -67.56325 1.00000 -67.56325 1.00000
+ 5 -67.54900 1.00000 -67.54900 1.00000
+ 6 -67.54838 1.00000 -67.54838 1.00000
+ 7 -67.54790 1.00000 -67.54790 1.00000
+ 8 -67.54781 1.00000 -67.54781 1.00000
+ 9 -67.54719 1.00000 -67.54719 1.00000
+ 10 -67.54569 1.00000 -67.54569 1.00000
+ 11 -67.54565 1.00000 -67.54565 1.00000
+ 12 -67.54470 1.00000 -67.54470 1.00000
+ 13 -67.54348 1.00000 -67.54348 1.00000
+ 14 -67.54299 1.00000 -67.54299 1.00000
+ 15 -67.54286 1.00000 -67.54286 1.00000
+ 16 -67.54255 1.00000 -67.54255 1.00000
+ 17 -67.54131 1.00000 -67.54131 1.00000
+ 18 -67.54107 1.00000 -67.54107 1.00000
+ 19 -67.54033 1.00000 -67.54033 1.00000
+ 20 -67.53997 1.00000 -67.53997 1.00000
+ 21 -67.53913 1.00000 -67.53913 1.00000
+ 22 -67.53911 1.00000 -67.53911 1.00000
+ 23 -67.53908 1.00000 -67.53908 1.00000
+ 24 -67.53896 1.00000 -67.53896 1.00000
+ 25 -67.52320 1.00000 -67.52320 1.00000
+ 26 -67.52052 1.00000 -67.52052 1.00000
+ 27 -67.52045 1.00000 -67.52045 1.00000
+ 28 -67.50732 1.00000 -67.50732 1.00000
+ 29 -67.43726 1.00000 -67.43726 1.00000
+ 30 -67.43724 1.00000 -67.43724 1.00000
+ 31 -67.43722 1.00000 -67.43722 1.00000
+ 32 -67.43722 1.00000 -67.43722 1.00000
+ 33 -67.42720 1.00000 -67.42720 1.00000
+ 34 -67.42718 1.00000 -67.42718 1.00000
+ 35 -67.28578 1.00000 -67.28578 1.00000
+ 36 -67.28566 1.00000 -67.28566 1.00000
+ 37 -67.28192 1.00000 -67.28192 1.00000
+ 38 -67.28129 1.00000 -67.28129 1.00000
+ 39 -67.28128 1.00000 -67.28128 1.00000
+ 40 -67.27995 1.00000 -67.27995 1.00000
+ 41 -67.27946 1.00000 -67.27946 1.00000
+ 42 -67.27878 1.00000 -67.27878 1.00000
+ 43 -67.27569 1.00000 -67.27569 1.00000
+ 44 -67.27557 1.00000 -67.27557 1.00000
+ 45 -67.27431 1.00000 -67.27431 1.00000
+ 46 -67.27412 1.00000 -67.27412 1.00000
+ 47 -34.37965 1.00000 -34.37965 1.00000
+ 48 -34.37923 1.00000 -34.37923 1.00000
+ 49 -34.37330 1.00000 -34.37330 1.00000
+ 50 -34.37129 1.00000 -34.37129 1.00000
+ 51 -34.36280 1.00000 -34.36280 1.00000
+ 52 -34.36259 1.00000 -34.36259 1.00000
+ 53 -34.35998 1.00000 -34.35998 1.00000
+ 54 -34.35922 1.00000 -34.35922 1.00000
+ 55 -34.35823 1.00000 -34.35823 1.00000
+ 56 -34.35561 1.00000 -34.35561 1.00000
+ 57 -34.35560 1.00000 -34.35560 1.00000
+ 58 -34.35364 1.00000 -34.35364 1.00000
+ 59 -34.35008 1.00000 -34.35008 1.00000
+ 60 -34.35002 1.00000 -34.35002 1.00000
+ 61 -34.34985 1.00000 -34.34985 1.00000
+ 62 -34.34892 1.00000 -34.34892 1.00000
+ 63 -34.34718 1.00000 -34.34718 1.00000
+ 64 -34.34599 1.00000 -34.34599 1.00000
+ 65 -34.34317 1.00000 -34.34317 1.00000
+ 66 -34.34126 1.00000 -34.34126 1.00000
+ 67 -34.34104 1.00000 -34.34104 1.00000
+ 68 -34.33998 1.00000 -34.33998 1.00000
+ 69 -34.33893 1.00000 -34.33893 1.00000
+ 70 -34.33651 1.00000 -34.33651 1.00000
+ 71 -34.33620 1.00000 -34.33620 1.00000
+ 72 -34.33492 1.00000 -34.33492 1.00000
+ 73 -34.33490 1.00000 -34.33490 1.00000
+ 74 -34.33415 1.00000 -34.33415 1.00000
+ 75 -34.33273 1.00000 -34.33273 1.00000
+ 76 -34.33178 1.00000 -34.33178 1.00000
+ 77 -34.33032 1.00000 -34.33032 1.00000
+ 78 -34.33031 1.00000 -34.33031 1.00000
+ 79 -34.32863 1.00000 -34.32863 1.00000
+ 80 -34.32839 1.00000 -34.32839 1.00000
+ 81 -34.32813 1.00000 -34.32813 1.00000
+ 82 -34.32651 1.00000 -34.32651 1.00000
+ 83 -34.32470 1.00000 -34.32470 1.00000
+ 84 -34.32458 1.00000 -34.32458 1.00000
+ 85 -34.32346 1.00000 -34.32346 1.00000
+ 86 -34.32337 1.00000 -34.32337 1.00000
+ 87 -34.32301 1.00000 -34.32301 1.00000
+ 88 -34.31948 1.00000 -34.31948 1.00000
+ 89 -34.31924 1.00000 -34.31924 1.00000
+ 90 -34.31860 1.00000 -34.31860 1.00000
+ 91 -34.31751 1.00000 -34.31751 1.00000
+ 92 -34.31746 1.00000 -34.31746 1.00000
+ 93 -34.31678 1.00000 -34.31678 1.00000
+ 94 -34.31610 1.00000 -34.31610 1.00000
+ 95 -34.31535 1.00000 -34.31535 1.00000
+ 96 -34.31469 1.00000 -34.31469 1.00000
+ 97 -34.31394 1.00000 -34.31394 1.00000
+ 98 -34.31330 1.00000 -34.31330 1.00000
+ 99 -34.31258 1.00000 -34.31258 1.00000
+ 100 -34.31200 1.00000 -34.31200 1.00000
+ 101 -34.31138 1.00000 -34.31138 1.00000
+ 102 -34.31036 1.00000 -34.31036 1.00000
+ 103 -34.30973 1.00000 -34.30973 1.00000
+ 104 -34.30771 1.00000 -34.30771 1.00000
+ 105 -34.30762 1.00000 -34.30762 1.00000
+ 106 -34.30730 1.00000 -34.30730 1.00000
+ 107 -34.30657 1.00000 -34.30657 1.00000
+ 108 -34.30609 1.00000 -34.30609 1.00000
+ 109 -34.30578 1.00000 -34.30578 1.00000
+ 110 -34.30559 1.00000 -34.30559 1.00000
+ 111 -34.30552 1.00000 -34.30552 1.00000
+ 112 -34.30335 1.00000 -34.30335 1.00000
+ 113 -34.30269 1.00000 -34.30269 1.00000
+ 114 -34.30130 1.00000 -34.30130 1.00000
+ 115 -34.30071 1.00000 -34.30071 1.00000
+ 116 -34.30047 1.00000 -34.30047 1.00000
+ 117 -34.30046 1.00000 -34.30046 1.00000
+ 118 -34.30021 1.00000 -34.30021 1.00000
+ 119 -34.30006 1.00000 -34.30006 1.00000
+ 120 -34.29826 1.00000 -34.29826 1.00000
+ 121 -34.29705 1.00000 -34.29705 1.00000
+ 122 -34.29637 1.00000 -34.29637 1.00000
+ 123 -34.29609 1.00000 -34.29609 1.00000
+ 124 -34.29569 1.00000 -34.29569 1.00000
+ 125 -34.29293 1.00000 -34.29293 1.00000
+ 126 -34.28794 1.00000 -34.28794 1.00000
+ 127 -34.28680 1.00000 -34.28680 1.00000
+ 128 -34.28616 1.00000 -34.28616 1.00000
+ 129 -34.28463 1.00000 -34.28463 1.00000
+ 130 -34.28422 1.00000 -34.28422 1.00000
+ 131 -34.28325 1.00000 -34.28325 1.00000
+ 132 -34.27679 1.00000 -34.27679 1.00000
+ 133 -34.27381 1.00000 -34.27381 1.00000
+ 134 -34.21749 1.00000 -34.21749 1.00000
+ 135 -34.21680 1.00000 -34.21680 1.00000
+ 136 -34.21669 1.00000 -34.21669 1.00000
+ 137 -34.21641 1.00000 -34.21641 1.00000
+ 138 -34.21444 1.00000 -34.21444 1.00000
+ 139 -34.21432 1.00000 -34.21432 1.00000
+ 140 -34.21409 1.00000 -34.21409 1.00000
+ 141 -34.21321 1.00000 -34.21321 1.00000
+ 142 -34.20852 1.00000 -34.20852 1.00000
+ 143 -34.20798 1.00000 -34.20798 1.00000
+ 144 -34.20731 1.00000 -34.20731 1.00000
+ 145 -34.20701 1.00000 -34.20701 1.00000
+ 146 -34.20665 1.00000 -34.20665 1.00000
+ 147 -34.20504 1.00000 -34.20504 1.00000
+ 148 -34.20490 1.00000 -34.20490 1.00000
+ 149 -34.20206 1.00000 -34.20206 1.00000
+ 150 -34.19713 1.00000 -34.19713 1.00000
+ 151 -34.19704 1.00000 -34.19704 1.00000
+ 152 -34.09281 1.00000 -34.09281 1.00000
+ 153 -34.08510 1.00000 -34.08510 1.00000
+ 154 -34.08204 1.00000 -34.08204 1.00000
+ 155 -34.08082 1.00000 -34.08082 1.00000
+ 156 -34.07637 1.00000 -34.07637 1.00000
+ 157 -34.07571 1.00000 -34.07571 1.00000
+ 158 -34.07335 1.00000 -34.07335 1.00000
+ 159 -34.06992 1.00000 -34.06992 1.00000
+ 160 -34.06743 1.00000 -34.06743 1.00000
+ 161 -34.06516 1.00000 -34.06516 1.00000
+ 162 -34.06442 1.00000 -34.06442 1.00000
+ 163 -34.06395 1.00000 -34.06395 1.00000
+ 164 -34.06286 1.00000 -34.06286 1.00000
+ 165 -34.06280 1.00000 -34.06280 1.00000
+ 166 -34.06216 1.00000 -34.06216 1.00000
+ 167 -34.05756 1.00000 -34.05756 1.00000
+ 168 -34.05400 1.00000 -34.05400 1.00000
+ 169 -34.05345 1.00000 -34.05345 1.00000
+ 170 -34.05091 1.00000 -34.05091 1.00000
+ 171 -34.05070 1.00000 -34.05070 1.00000
+ 172 -34.04879 1.00000 -34.04879 1.00000
+ 173 -34.04529 1.00000 -34.04529 1.00000
+ 174 -34.04505 1.00000 -34.04505 1.00000
+ 175 -34.04438 1.00000 -34.04438 1.00000
+ 176 -34.04120 1.00000 -34.04120 1.00000
+ 177 -34.04113 1.00000 -34.04113 1.00000
+ 178 -34.04105 1.00000 -34.04105 1.00000
+ 179 -34.03956 1.00000 -34.03956 1.00000
+ 180 -34.03944 1.00000 -34.03944 1.00000
+ 181 -34.03669 1.00000 -34.03669 1.00000
+ 182 -34.03664 1.00000 -34.03664 1.00000
+ 183 -34.03242 1.00000 -34.03242 1.00000
+ 184 -34.03179 1.00000 -34.03179 1.00000
+ 185 -34.03115 1.00000 -34.03115 1.00000
+ 186 -34.02866 1.00000 -34.02866 1.00000
+ 187 -34.02820 1.00000 -34.02820 1.00000
+ 188 -12.71937 1.00000 -12.71937 1.00000
+ 189 -12.14121 1.00000 -12.14121 1.00000
+ 190 -12.13492 1.00000 -12.13492 1.00000
+ 191 -12.07430 1.00000 -12.07430 1.00000
+ 192 -12.06007 1.00000 -12.06007 1.00000
+ 193 -12.02407 1.00000 -12.02407 1.00000
+ 194 -11.99628 1.00000 -11.99628 1.00000
+ 195 -11.95930 1.00000 -11.95930 1.00000
+ 196 -11.93533 1.00000 -11.93533 1.00000
+ 197 -11.88250 1.00000 -11.88250 1.00000
+ 198 -11.87134 1.00000 -11.87134 1.00000
+ 199 -11.78880 1.00000 -11.78880 1.00000
+ 200 -11.74752 1.00000 -11.74752 1.00000
+ 201 -11.65815 1.00000 -11.65815 1.00000
+ 202 -11.64376 1.00000 -11.64376 1.00000
+ 203 -11.64133 1.00000 -11.64133 1.00000
+ 204 -11.53646 1.00000 -11.53646 1.00000
+ 205 -11.47886 1.00000 -11.47886 1.00000
+ 206 -11.47647 1.00000 -11.47647 1.00000
+ 207 -11.47593 1.00000 -11.47593 1.00000
+ 208 -11.44698 1.00000 -11.44698 1.00000
+ 209 -11.44237 1.00000 -11.44237 1.00000
+ 210 -11.44132 1.00000 -11.44132 1.00000
+ 211 -11.40081 1.00000 -11.40081 1.00000
+ 212 -11.38061 1.00000 -11.38061 1.00000
+ 213 -11.36550 1.00000 -11.36550 1.00000
+ 214 -11.34881 1.00000 -11.34881 1.00000
+ 215 -11.33500 1.00000 -11.33500 1.00000
+ 216 -11.33143 1.00000 -11.33143 1.00000
+ 217 -11.32661 1.00000 -11.32661 1.00000
+ 218 -11.31690 1.00000 -11.31690 1.00000
+ 219 -11.31147 1.00000 -11.31147 1.00000
+ 220 -11.30492 1.00000 -11.30492 1.00000
+ 221 -11.28496 1.00000 -11.28496 1.00000
+ 222 -11.27912 1.00000 -11.27912 1.00000
+ 223 -11.27882 1.00000 -11.27882 1.00000
+ 224 -11.27488 1.00000 -11.27488 1.00000
+ 225 -11.26100 1.00000 -11.26100 1.00000
+ 226 -11.25639 1.00000 -11.25639 1.00000
+ 227 -11.25102 1.00000 -11.25102 1.00000
+ 228 -11.24581 1.00000 -11.24581 1.00000
+ 229 -11.23253 1.00000 -11.23253 1.00000
+ 230 -10.93221 1.00000 -10.93221 1.00000
+ 231 -10.75528 1.00000 -10.75528 1.00000
+ 232 -10.74270 1.00000 -10.74270 1.00000
+ 233 -10.72736 1.00000 -10.72736 1.00000
+ 234 -10.65512 1.00000 -10.65512 1.00000
+ 235 -10.64773 1.00000 -10.64773 1.00000
+ 236 0.16585 1.00000 0.16585 1.00000
+ 237 0.16657 1.00000 0.16657 1.00000
+ 238 0.16669 1.00000 0.16669 1.00000
+ 239 0.21042 1.00000 0.21042 1.00000
+ 240 0.69403 1.00000 0.69403 1.00000
+ 241 0.69600 1.00000 0.69600 1.00000
+ 242 0.69672 1.00000 0.69672 1.00000
+ 243 0.99487 1.00000 0.99487 1.00000
+ 244 0.99716 1.00000 0.99716 1.00000
+ 245 0.99900 1.00000 0.99900 1.00000
+ 246 1.00284 1.00000 1.00284 1.00000
+ 247 1.00407 1.00000 1.00407 1.00000
+ 248 1.03999 1.00000 1.03999 1.00000
+ 249 1.14850 1.00000 1.14850 1.00000
+ 250 1.17121 1.00000 1.17121 1.00000
+ 251 1.18126 1.00000 1.18126 1.00000
+ 252 1.21148 1.00000 1.21148 1.00000
+ 253 1.22659 1.00000 1.22659 1.00000
+ 254 1.23441 1.00000 1.23441 1.00000
+ 255 1.24383 1.00000 1.24383 1.00000
+ 256 1.27670 1.00000 1.27670 1.00000
+ 257 1.32327 1.00000 1.32327 1.00000
+ 258 1.32489 1.00000 1.32489 1.00000
+ 259 1.33151 1.00000 1.33151 1.00000
+ 260 1.35395 1.00000 1.35395 1.00000
+ 261 1.35543 1.00000 1.35543 1.00000
+ 262 1.37494 1.00000 1.37494 1.00000
+ 263 1.37636 1.00000 1.37636 1.00000
+ 264 1.40513 1.00000 1.40513 1.00000
+ 265 1.49737 1.00000 1.49737 1.00000
+ 266 1.51088 1.00000 1.51088 1.00000
+ 267 1.54913 1.00000 1.54913 1.00000
+ 268 1.55701 1.00000 1.55701 1.00000
+ 269 1.63208 1.00000 1.63208 1.00000
+ 270 1.66828 1.00000 1.66828 1.00000
+ 271 1.70794 1.00000 1.70794 1.00000
+ 272 1.74780 1.00000 1.74780 1.00000
+ 273 1.74973 1.00000 1.74973 1.00000
+ 274 1.85341 1.00000 1.85341 1.00000
+ 275 1.91188 1.00000 1.91188 1.00000
+ 276 1.92988 1.00000 1.92988 1.00000
+ 277 2.00879 1.00000 2.00879 1.00000
+ 278 2.02580 1.00000 2.02580 1.00000
+ 279 2.07147 1.00000 2.07147 1.00000
+ 280 2.11487 1.00000 2.11487 1.00000
+ 281 2.14276 1.00000 2.14276 1.00000
+ 282 2.19254 1.00000 2.19254 1.00000
+ 283 2.19258 1.00000 2.19258 1.00000
+ 284 2.22066 1.00000 2.22066 1.00000
+ 285 2.22399 1.00000 2.22399 1.00000
+ 286 2.26923 1.00000 2.26923 1.00000
+ 287 2.29568 1.00000 2.29568 1.00000
+ 288 2.33998 1.00000 2.33998 1.00000
+ 289 2.36128 1.00000 2.36128 1.00000
+ 290 2.46169 1.00000 2.46169 1.00000
+ 291 2.49995 1.00000 2.49995 1.00000
+ 292 2.60703 1.00000 2.60703 1.00000
+ 293 2.60887 1.00000 2.60887 1.00000
+ 294 2.63779 1.00000 2.63779 1.00000
+ 295 2.77140 1.00000 2.77140 1.00000
+ 296 2.78447 1.00000 2.78447 1.00000
+ 297 2.91959 1.00000 2.91959 1.00000
+ 298 2.95393 1.00000 2.95393 1.00000
+ 299 2.96712 1.00000 2.96712 1.00000
+ 300 2.96906 1.00000 2.96906 1.00000
+ 301 2.98095 1.00000 2.98095 1.00000
+ 302 2.99394 1.00000 2.99394 1.00000
+ 303 3.01758 1.00000 3.01758 1.00000
+ 304 3.04185 1.00000 3.04185 1.00000
+ 305 3.15729 1.00000 3.15729 1.00000
+ 306 3.16999 1.00000 3.16999 1.00000
+ 307 3.46167 1.00000 3.46167 1.00000
+ 308 3.46981 1.00000 3.46981 1.00000
+ 309 3.48731 1.00000 3.48731 1.00000
+ 310 3.49053 1.00000 3.49053 1.00000
+ 311 3.51576 1.00000 3.51576 1.00000
+ 312 3.53193 1.00000 3.53193 1.00000
+ 313 3.54174 1.00000 3.54174 1.00000
+ 314 3.54635 1.00000 3.54635 1.00000
+ 315 3.55969 1.00000 3.55969 1.00000
+ 316 3.59144 1.00000 3.59144 1.00000
+ 317 3.59668 1.00000 3.59668 1.00000
+ 318 3.62302 1.00000 3.62302 1.00000
+ 319 3.65586 1.00000 3.65586 1.00000
+ 320 3.66157 1.00000 3.66157 1.00000
+ 321 3.67556 1.00000 3.67556 1.00000
+ 322 3.67934 1.00000 3.67934 1.00000
+ 323 3.68349 1.00000 3.68349 1.00000
+ 324 3.71528 1.00000 3.71528 1.00000
+ 325 3.72081 1.00000 3.72081 1.00000
+ 326 3.76121 1.00000 3.76121 1.00000
+ 327 3.76287 1.00000 3.76287 1.00000
+ 328 3.79533 1.00000 3.79533 1.00000
+ 329 3.80250 1.00000 3.80250 1.00000
+ 330 3.80849 1.00000 3.80849 1.00000
+ 331 3.85045 1.00000 3.85045 1.00000
+ 332 3.85156 1.00000 3.85156 1.00000
+ 333 3.85411 1.00000 3.85411 1.00000
+ 334 3.85562 1.00000 3.85562 1.00000
+ 335 3.88001 1.00000 3.88001 1.00000
+ 336 3.90823 1.00000 3.90823 1.00000
+ 337 3.91027 1.00000 3.91027 1.00000
+ 338 3.92483 1.00000 3.92483 1.00000
+ 339 3.93675 1.00000 3.93675 1.00000
+ 340 3.93744 1.00000 3.93744 1.00000
+ 341 3.95186 1.00000 3.95186 1.00000
+ 342 3.96082 1.00000 3.96082 1.00000
+ 343 3.98724 0.99999 3.98724 0.99999
+ 344 4.00218 0.99999 4.00218 0.99999
+ 345 4.04110 0.99999 4.04110 0.99999
+ 346 4.04522 0.99999 4.04522 0.99999
+ 347 4.05770 0.99999 4.05770 0.99999
+ 348 4.06667 0.99999 4.06667 0.99999
+ 349 4.07644 0.99999 4.07644 0.99999
+ 350 4.10438 0.99998 4.10438 0.99998
+ 351 4.12021 0.99998 4.12021 0.99998
+ 352 4.13268 0.99998 4.13268 0.99998
+ 353 4.18360 0.99996 4.18360 0.99996
+ 354 4.18946 0.99996 4.18946 0.99996
+ 355 4.19722 0.99995 4.19722 0.99995
+ 356 4.21438 0.99994 4.21438 0.99994
+ 357 4.21656 0.99994 4.21656 0.99994
+ 358 4.22337 0.99994 4.22337 0.99994
+ 359 4.28178 0.99989 4.28178 0.99989
+ 360 4.28573 0.99989 4.28573 0.99989
+ 361 4.31488 0.99985 4.31488 0.99985
+ 362 4.34251 0.99980 4.34251 0.99980
+ 363 4.36740 0.99974 4.36740 0.99974
+ 364 4.40021 0.99964 4.40021 0.99964
+ 365 4.40326 0.99963 4.40326 0.99963
+ 366 4.43419 0.99950 4.43419 0.99950
+ 367 4.43439 0.99950 4.43439 0.99950
+ 368 4.51010 0.99893 4.51010 0.99893
+ 369 4.52418 0.99877 4.52418 0.99877
+ 370 4.60209 0.99731 4.60209 0.99731
+ 371 4.61323 0.99700 4.61323 0.99700
+ 372 4.62620 0.99658 4.62620 0.99658
+ 373 4.64256 0.99598 4.64256 0.99598
+ 374 4.65356 0.99551 4.65356 0.99551
+ 375 5.01593 0.85544 5.01593 0.85544
+ 376 5.04510 0.81551 5.04510 0.81551
+ 377 5.05674 0.79735 5.05674 0.79735
+ 378 5.06436 0.78477 5.06436 0.78477
+ 379 5.07295 0.76990 5.07295 0.76990
+ 380 9.67644 0.00000 9.67644 0.00000
+ 381 12.07096 0.00000 12.07096 0.00000
+ 382 12.08871 0.00000 12.08871 0.00000
+ 383 12.64802 0.00000 12.64802 0.00000
+ 384 12.67049 0.00000 12.67049 0.00000
+ 385 12.76412 0.00000 12.76412 0.00000
+ 386 12.77353 0.00000 12.77353 0.00000
+ 387 12.77932 0.00000 12.77932 0.00000
+ 388 12.83237 0.00000 12.83237 0.00000
+ 389 12.89822 0.00000 12.89822 0.00000
+ 390 12.90652 0.00000 12.90652 0.00000
+ 391 12.96921 0.00000 12.96921 0.00000
+ 392 13.01922 0.00000 13.01922 0.00000
+ 393 13.24806 0.00000 13.24806 0.00000
+ 394 13.30987 0.00000 13.30987 0.00000
+ 395 13.40961 0.00000 13.40961 0.00000
+ 396 13.50994 0.00000 13.50994 0.00000
+ 397 14.06787 0.00000 14.06787 0.00000
+ 398 14.08669 0.00000 14.08669 0.00000
+ 399 14.09935 0.00000 14.09935 0.00000
+ 400 14.13460 0.00000 14.13460 0.00000
+ 401 14.13657 0.00000 14.13657 0.00000
+ 402 14.14336 0.00000 14.14336 0.00000
+ 403 14.24203 0.00000 14.24203 0.00000
+ 404 14.71042 0.00000 14.71042 0.00000
+ 405 14.71278 0.00000 14.71278 0.00000
+ 406 14.72058 0.00000 14.72058 0.00000
+ 407 14.72371 0.00000 14.72371 0.00000
+ 408 14.74426 0.00000 14.74426 0.00000
+ 409 14.76349 0.00000 14.76349 0.00000
+ 410 14.97899 0.00000 14.97899 0.00000
+ 411 15.00832 0.00000 15.00832 0.00000
+ 412 15.02742 0.00000 15.02742 0.00000
+ 413 15.06445 0.00000 15.06445 0.00000
+ 414 15.07463 0.00000 15.07463 0.00000
+ 415 15.16793 0.00000 15.16793 0.00000
+ 416 15.30192 0.00000 15.30192 0.00000
+ 417 15.30488 0.00000 15.30488 0.00000
+ 418 15.32007 0.00000 15.32007 0.00000
+ 419 15.41594 0.00000 15.41594 0.00000
+ 420 15.45092 0.00000 15.45092 0.00000
+ 421 15.46032 0.00000 15.46032 0.00000
+ 422 15.46429 0.00000 15.46429 0.00000
+ 423 15.47453 0.00000 15.47453 0.00000
+ 424 15.51902 0.00000 15.51902 0.00000
+ 425 15.55911 0.00000 15.55911 0.00000
+ 426 15.58605 0.00000 15.58605 0.00000
+ 427 15.61035 0.00000 15.61035 0.00000
+ 428 15.63975 0.00000 15.63975 0.00000
+ 429 15.70227 0.00000 15.70227 0.00000
+ 430 15.86647 0.00000 15.86647 0.00000
+ 431 16.03262 0.00000 16.03262 0.00000
+ 432 16.03553 0.00000 16.03553 0.00000
+ 433 16.11265 0.00000 16.11265 0.00000
+ 434 16.15794 0.00000 16.15794 0.00000
+ 435 16.18929 0.00000 16.18929 0.00000
+ 436 16.29057 0.00000 16.29057 0.00000
+ 437 16.29431 0.00000 16.29431 0.00000
+ 438 16.31727 0.00000 16.31727 0.00000
+ 439 16.49362 0.00000 16.49362 0.00000
+ 440 16.50131 0.00000 16.50131 0.00000
+ 441 16.55718 0.00000 16.55718 0.00000
+ 442 16.56958 0.00000 16.56958 0.00000
+ 443 16.59069 0.00000 16.59069 0.00000
+ 444 16.60141 0.00000 16.60141 0.00000
+ 445 16.63173 0.00000 16.63173 0.00000
+ 446 16.64618 0.00000 16.64618 0.00000
+ 447 16.65349 0.00000 16.65349 0.00000
+ 448 16.68374 0.00000 16.68374 0.00000
+ 449 16.71894 0.00000 16.71894 0.00000
+ 450 16.72926 0.00000 16.72926 0.00000
+ 451 16.74004 0.00000 16.74004 0.00000
+ 452 16.87316 0.00000 16.87316 0.00000
+ 453 16.94294 0.00000 16.94294 0.00000
+ 454 16.98848 0.00000 16.98848 0.00000
+ 455 16.99114 0.00000 16.99114 0.00000
+ 456 17.08979 0.00000 17.08979 0.00000
+ 457 17.09555 0.00000 17.09555 0.00000
+ 458 17.14790 0.00000 17.14790 0.00000
+
+Fermi level: 5.19373
+
+Gap: 4.603 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.22940 -0.71472 0.18441
+ 1 Mg -0.66807 -0.11292 0.36881
+ 2 Mg -0.44862 0.60011 0.18990
+ 3 Mg -0.02441 -0.00413 0.01347
+ 4 Mg 0.04171 -0.02372 0.01766
+ 5 Mg -0.04177 -0.02731 0.01774
+ 6 Mg 0.67676 -0.10769 0.37568
+ 7 Mg -0.00333 -0.00056 0.00184
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.01844 0.01430 0.01456
+ 10 Mg -0.04250 0.01306 0.02878
+ 11 Mg 0.02879 0.04045 0.01656
+ 12 Mg -0.01718 -0.00290 0.00948
+ 13 Mg 0.00000 -0.00000 -0.00000
+ 14 Mg 0.01643 -0.01312 0.02574
+ 15 Mg 0.00081 -0.00838 -0.04525
+ 16 Mg 0.00079 -0.01105 -0.02518
+ 17 Mg 0.00002 -0.22208 0.74928
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00002 0.22208 -0.74928
+ 20 Mg 0.23008 0.50041 0.56999
+ 21 Mg 0.03575 0.01456 0.02507
+ 22 Mg 0.00021 0.03080 -0.04080
+ 23 Mg -0.01093 0.03373 0.03849
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg 0.01093 -0.03373 -0.03849
+ 26 Mg -0.00021 -0.03080 0.04080
+ 27 Mg -0.03575 -0.01456 -0.02507
+ 28 Mg -0.23008 -0.50041 -0.56999
+ 29 Mg 0.00333 0.00056 -0.00184
+ 30 Mg -0.67676 0.10769 -0.37568
+ 31 Mg -0.00079 0.01105 0.02518
+ 32 Mg -0.00081 0.00838 0.04525
+ 33 Mg -0.01643 0.01312 -0.02574
+ 34 Mg 0.01718 0.00290 -0.00948
+ 35 Mg -0.02879 -0.04045 -0.01656
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.04250 -0.01306 -0.02878
+ 38 Mg -0.01844 -0.01430 -0.01456
+ 39 Mg 0.66807 0.11292 -0.36881
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.04177 0.02731 -0.01774
+ 42 Mg -0.04171 0.02372 -0.01766
+ 43 Mg 0.02441 0.00413 -0.01347
+ 44 Mg -0.00000 0.00000 0.00000
+ 45 Mg 0.44862 -0.60011 -0.18990
+ 46 Mg 0.22940 0.71472 -0.18441
+ 47 O 0.01089 0.02927 -0.06589
+ 48 O -0.01246 0.00965 -0.06709
+ 49 O -0.01857 -0.04950 -0.06346
+ 50 O -0.00368 0.00348 -0.00300
+ 51 O 0.01246 -0.00965 0.06709
+ 52 O -0.06971 -0.00007 0.02794
+ 53 O -0.01089 -0.02927 0.06589
+ 54 O -0.09157 -0.10211 0.12833
+ 55 O -0.05801 -0.02152 0.04257
+ 56 O 0.00368 -0.00348 0.00300
+ 57 O -0.00929 -0.01881 0.00219
+ 58 O 0.01857 0.04950 0.06346
+ 59 O -0.04536 0.06116 0.03094
+ 60 O -0.01123 0.01534 0.00914
+ 61 O 0.08559 0.01575 0.15987
+ 62 O -0.43788 0.36716 0.90346
+ 63 O -0.17794 0.05655 0.02045
+ 64 O 0.06743 -0.01603 0.02265
+ 65 O 0.44039 -0.82014 0.54662
+ 66 O -0.87398 -0.58891 -0.17924
+ 67 O 0.00535 -0.00830 0.00714
+ 68 O -0.02520 -0.06574 0.03378
+ 69 O -0.03280 -0.07437 0.01221
+ 70 O 0.03072 0.05155 0.05675
+ 71 O 0.00342 0.16769 0.05753
+ 72 O -0.05724 0.05181 0.01173
+ 73 O 0.05177 -0.00300 0.04539
+ 74 O 0.87398 0.58891 0.17924
+ 75 O -0.44039 0.82014 -0.54662
+ 76 O 0.17794 -0.05655 -0.02045
+ 77 O 0.43788 -0.36716 -0.90346
+ 78 O -0.08559 -0.01575 -0.15987
+ 79 O 0.00152 -0.00384 0.00418
+ 80 O 0.05724 -0.05181 -0.01173
+ 81 O -0.00342 -0.16769 -0.05753
+ 82 O 0.03280 0.07437 -0.01221
+ 83 O 0.02520 0.06574 -0.03378
+ 84 O -0.00535 0.00830 -0.00714
+ 85 O 0.05801 0.02152 -0.04257
+ 86 O 0.09157 0.10211 -0.12833
+ 87 O -0.05177 0.00300 -0.04539
+ 88 O 0.06971 0.00007 -0.02794
+ 89 O 0.01123 -0.01534 -0.00914
+ 90 O 0.04536 -0.06116 -0.03094
+ 91 O -0.00152 0.00384 -0.00418
+ 92 O 0.00929 0.01881 -0.00219
+ 93 O -0.06743 0.01603 -0.02265
+ 94 O -0.03072 -0.05155 -0.05675
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ OMg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.301267 0.079798 7.814776 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.628955 -2.180855 7.122644 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.177264 5.263962 7.815296 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.426339 2.893805 7.090232 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859861 0.142310 7.799853 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716167 0.576223 6.381679 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.629713 -2.180395 7.123315 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000318 -1.736535 5.671499 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.002680 5.211463 7.799637 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.572129 5.644846 6.383111 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.715064 2.897777 7.090742 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.857613 3.327999 5.672160 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.426397 0.576672 6.383221 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856357 1.012028 4.958196 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.711639 1.445594 3.541224 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136640 -1.756647 5.739360 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000060 -0.848075 2.767624 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.589191 5.688983 6.432007 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003385 6.079218 4.964607 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.568493 6.514803 3.540827 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279440 3.331236 5.675072 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855053 4.193515 2.831913 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992879 1.009948 4.966157 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.421002 1.445532 3.542377 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.835195 1.835768 2.074978 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136898 -0.868187 2.835486 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.506867 -0.424327 1.383669 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.136026 6.079157 4.965761 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568030 6.512722 3.548789 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.002011 6.948079 2.123764 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.282000 4.196752 2.834824 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.709323 4.626974 1.416243 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.996516 1.879905 2.123873 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.421707 2.313288 0.707348 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.765535 -0.423866 1.384341 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140553 6.948527 2.125306 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.564526 7.382441 0.707132 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.850726 4.630946 1.416753 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.601651 2.260789 0.691689 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.725654 7.444953 0.692209 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281315 -0.141742 4.601726 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279402 7.670168 3.892596 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.422849 4.915370 4.601800 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136226 2.605074 3.898758 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855015 -0.145417 4.614389 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.842271 0.289581 3.192932 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856929 7.666493 3.905259 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.840073 8.093725 2.493460 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.274946 8.535495 1.067208 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.711840 4.919677 4.608227 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.991845 5.352345 3.190283 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.001538 2.609381 3.905185 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.700635 3.044565 2.484390 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.135571 3.474455 1.064225 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.720479 0.290989 3.205611 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.895033 0.756438 1.852985 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.831776 1.163163 0.356388 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.718515 8.101823 2.483479 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.816784 8.464452 1.112158 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.634244 6.314436 8.136357 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856637 5.353316 3.190843 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.714305 5.782007 1.775569 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.989372 6.215392 0.355434 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571432 3.043772 2.486468 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000372 3.489148 1.069003 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.562929 1.307361 8.153371 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.285454 0.723481 1.776580 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.790142 1.210315 0.370628 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.241171 -0.939701 7.394827 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.407389 6.361588 8.150597 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.319420 6.768313 6.653999 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.703908 7.233762 5.301374 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424529 5.787882 1.772683 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.861458 6.217390 0.353613 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424015 4.035602 7.437982 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564985 1.309359 8.151550 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.138692 1.742744 6.731415 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567749 2.171435 5.316142 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.850559 -1.010744 7.439777 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.415686 -0.568974 6.013524 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.861067 6.801270 6.730405 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.417884 7.235170 5.314053 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711184 4.050296 7.442759 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.276248 4.480186 6.022595 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000142 1.736869 6.734302 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567458 2.172405 5.316701 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.705872 -0.577072 6.023506 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.852954 4.480979 6.020516 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:22:42 -484.671836 -1.82 +0.0000
+iter: 2 16:22:48 -484.409692 -2.92 -2.43 +0.0000
+iter: 3 16:22:54 -484.093717 -2.64 -2.51 +0.0000
+iter: 4 16:23:01 -484.160458c -3.76 -2.69 +0.0000
+iter: 5 16:23:07 -484.013835c -2.83 -2.69 +0.0000
+iter: 6 16:23:13 -484.035859c -3.18 -3.20 +0.0000
+iter: 7 16:23:19 -484.013052c -3.83 -3.04 +0.0000
+iter: 8 16:23:25 -484.012635c -4.90 -3.40 +0.0000
+iter: 9 16:23:31 -484.013060c -5.24 -3.50 +0.0000
+iter: 10 16:23:37 -484.011740c -5.33 -3.56 +0.0000
+iter: 11 16:23:43 -484.011484c -5.23 -3.85 +0.0000
+iter: 12 16:23:49 -484.011471c -5.92 -4.07c +0.0000
+iter: 13 16:23:55 -484.011433c -6.59 -4.10c +0.0000
+iter: 14 16:24:01 -484.011458c -7.04 -4.17c +0.0000
+iter: 15 16:24:07 -484.011477c -6.61 -4.31c +0.0000
+iter: 16 16:24:13 -484.011480c -7.35 -4.56c +0.0000
+iter: 17 16:24:19 -484.011481c -7.52c -4.57c +0.0000
+
+Converged after 17 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +212.558009
+Potential: -33.833855
+External: +0.000000
+XC: -655.154859
+Entropy (-ST): -0.538556
+Local: -7.311498
+SIC: +0.000000
+--------------------------
+Free energy: -484.280759
+Extrapolated: -484.011481
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.52827 1.00000 -67.52827 1.00000
+ 1 -67.52756 1.00000 -67.52756 1.00000
+ 2 -67.52406 1.00000 -67.52406 1.00000
+ 3 -67.52347 1.00000 -67.52347 1.00000
+ 4 -67.50204 1.00000 -67.50204 1.00000
+ 5 -67.50198 1.00000 -67.50198 1.00000
+ 6 -67.50159 1.00000 -67.50159 1.00000
+ 7 -67.50158 1.00000 -67.50158 1.00000
+ 8 -67.49776 1.00000 -67.49776 1.00000
+ 9 -67.49754 1.00000 -67.49754 1.00000
+ 10 -67.49648 1.00000 -67.49648 1.00000
+ 11 -67.49641 1.00000 -67.49641 1.00000
+ 12 -67.49494 1.00000 -67.49494 1.00000
+ 13 -67.49485 1.00000 -67.49485 1.00000
+ 14 -67.49482 1.00000 -67.49482 1.00000
+ 15 -67.49476 1.00000 -67.49476 1.00000
+ 16 -67.49083 1.00000 -67.49083 1.00000
+ 17 -67.49061 1.00000 -67.49061 1.00000
+ 18 -67.48908 1.00000 -67.48908 1.00000
+ 19 -67.48903 1.00000 -67.48903 1.00000
+ 20 -67.47753 1.00000 -67.47753 1.00000
+ 21 -67.47746 1.00000 -67.47746 1.00000
+ 22 -67.47647 1.00000 -67.47647 1.00000
+ 23 -67.47393 1.00000 -67.47393 1.00000
+ 24 -67.47353 1.00000 -67.47353 1.00000
+ 25 -67.47032 1.00000 -67.47032 1.00000
+ 26 -67.46808 1.00000 -67.46808 1.00000
+ 27 -67.41878 1.00000 -67.41878 1.00000
+ 28 -67.41877 1.00000 -67.41877 1.00000
+ 29 -67.41555 1.00000 -67.41555 1.00000
+ 30 -67.41494 1.00000 -67.41494 1.00000
+ 31 -67.41270 1.00000 -67.41270 1.00000
+ 32 -67.41251 1.00000 -67.41251 1.00000
+ 33 -67.41234 1.00000 -67.41234 1.00000
+ 34 -67.41106 1.00000 -67.41106 1.00000
+ 35 -67.41013 1.00000 -67.41013 1.00000
+ 36 -67.40939 1.00000 -67.40939 1.00000
+ 37 -67.40580 1.00000 -67.40580 1.00000
+ 38 -67.40560 1.00000 -67.40560 1.00000
+ 39 -67.40410 1.00000 -67.40410 1.00000
+ 40 -67.40379 1.00000 -67.40379 1.00000
+ 41 -67.30564 1.00000 -67.30564 1.00000
+ 42 -67.30563 1.00000 -67.30563 1.00000
+ 43 -67.30562 1.00000 -67.30562 1.00000
+ 44 -67.30560 1.00000 -67.30560 1.00000
+ 45 -67.28883 1.00000 -67.28883 1.00000
+ 46 -67.28883 1.00000 -67.28883 1.00000
+ 47 -34.33626 1.00000 -34.33626 1.00000
+ 48 -34.32770 1.00000 -34.32770 1.00000
+ 49 -34.32479 1.00000 -34.32479 1.00000
+ 50 -34.32144 1.00000 -34.32144 1.00000
+ 51 -34.31914 1.00000 -34.31914 1.00000
+ 52 -34.31519 1.00000 -34.31519 1.00000
+ 53 -34.31256 1.00000 -34.31256 1.00000
+ 54 -34.31211 1.00000 -34.31211 1.00000
+ 55 -34.31017 1.00000 -34.31017 1.00000
+ 56 -34.30863 1.00000 -34.30863 1.00000
+ 57 -34.30741 1.00000 -34.30741 1.00000
+ 58 -34.30357 1.00000 -34.30357 1.00000
+ 59 -34.30236 1.00000 -34.30236 1.00000
+ 60 -34.29798 1.00000 -34.29798 1.00000
+ 61 -34.29745 1.00000 -34.29745 1.00000
+ 62 -34.29519 1.00000 -34.29519 1.00000
+ 63 -34.29359 1.00000 -34.29359 1.00000
+ 64 -34.29058 1.00000 -34.29058 1.00000
+ 65 -34.29020 1.00000 -34.29020 1.00000
+ 66 -34.28997 1.00000 -34.28997 1.00000
+ 67 -34.28845 1.00000 -34.28845 1.00000
+ 68 -34.28840 1.00000 -34.28840 1.00000
+ 69 -34.28748 1.00000 -34.28748 1.00000
+ 70 -34.28565 1.00000 -34.28565 1.00000
+ 71 -34.28547 1.00000 -34.28547 1.00000
+ 72 -34.28472 1.00000 -34.28472 1.00000
+ 73 -34.28314 1.00000 -34.28314 1.00000
+ 74 -34.28266 1.00000 -34.28266 1.00000
+ 75 -34.28241 1.00000 -34.28241 1.00000
+ 76 -34.28157 1.00000 -34.28157 1.00000
+ 77 -34.28031 1.00000 -34.28031 1.00000
+ 78 -34.28025 1.00000 -34.28025 1.00000
+ 79 -34.27978 1.00000 -34.27978 1.00000
+ 80 -34.27913 1.00000 -34.27913 1.00000
+ 81 -34.27828 1.00000 -34.27828 1.00000
+ 82 -34.27813 1.00000 -34.27813 1.00000
+ 83 -34.27620 1.00000 -34.27620 1.00000
+ 84 -34.27589 1.00000 -34.27589 1.00000
+ 85 -34.27449 1.00000 -34.27449 1.00000
+ 86 -34.27416 1.00000 -34.27416 1.00000
+ 87 -34.27263 1.00000 -34.27263 1.00000
+ 88 -34.27130 1.00000 -34.27130 1.00000
+ 89 -34.27027 1.00000 -34.27027 1.00000
+ 90 -34.26956 1.00000 -34.26956 1.00000
+ 91 -34.26885 1.00000 -34.26885 1.00000
+ 92 -34.26745 1.00000 -34.26745 1.00000
+ 93 -34.26686 1.00000 -34.26686 1.00000
+ 94 -34.26461 1.00000 -34.26461 1.00000
+ 95 -34.26461 1.00000 -34.26461 1.00000
+ 96 -34.26328 1.00000 -34.26328 1.00000
+ 97 -34.26285 1.00000 -34.26285 1.00000
+ 98 -34.26217 1.00000 -34.26217 1.00000
+ 99 -34.26080 1.00000 -34.26080 1.00000
+ 100 -34.26058 1.00000 -34.26058 1.00000
+ 101 -34.25957 1.00000 -34.25957 1.00000
+ 102 -34.25909 1.00000 -34.25909 1.00000
+ 103 -34.25879 1.00000 -34.25879 1.00000
+ 104 -34.25723 1.00000 -34.25723 1.00000
+ 105 -34.25707 1.00000 -34.25707 1.00000
+ 106 -34.25676 1.00000 -34.25676 1.00000
+ 107 -34.25546 1.00000 -34.25546 1.00000
+ 108 -34.25456 1.00000 -34.25456 1.00000
+ 109 -34.25185 1.00000 -34.25185 1.00000
+ 110 -34.25123 1.00000 -34.25123 1.00000
+ 111 -34.25079 1.00000 -34.25079 1.00000
+ 112 -34.24968 1.00000 -34.24968 1.00000
+ 113 -34.24840 1.00000 -34.24840 1.00000
+ 114 -34.24822 1.00000 -34.24822 1.00000
+ 115 -34.24444 1.00000 -34.24444 1.00000
+ 116 -34.24390 1.00000 -34.24390 1.00000
+ 117 -34.24334 1.00000 -34.24334 1.00000
+ 118 -34.24284 1.00000 -34.24284 1.00000
+ 119 -34.24225 1.00000 -34.24225 1.00000
+ 120 -34.24103 1.00000 -34.24103 1.00000
+ 121 -34.24047 1.00000 -34.24047 1.00000
+ 122 -34.24026 1.00000 -34.24026 1.00000
+ 123 -34.23873 1.00000 -34.23873 1.00000
+ 124 -34.23431 1.00000 -34.23431 1.00000
+ 125 -34.23211 1.00000 -34.23211 1.00000
+ 126 -34.23152 1.00000 -34.23152 1.00000
+ 127 -34.23140 1.00000 -34.23140 1.00000
+ 128 -34.22247 1.00000 -34.22247 1.00000
+ 129 -34.21837 1.00000 -34.21837 1.00000
+ 130 -34.21716 1.00000 -34.21716 1.00000
+ 131 -34.21508 1.00000 -34.21508 1.00000
+ 132 -34.20723 1.00000 -34.20723 1.00000
+ 133 -34.20697 1.00000 -34.20697 1.00000
+ 134 -34.20269 1.00000 -34.20269 1.00000
+ 135 -34.20132 1.00000 -34.20132 1.00000
+ 136 -34.20074 1.00000 -34.20074 1.00000
+ 137 -34.19925 1.00000 -34.19925 1.00000
+ 138 -34.19810 1.00000 -34.19810 1.00000
+ 139 -34.19606 1.00000 -34.19606 1.00000
+ 140 -34.19598 1.00000 -34.19598 1.00000
+ 141 -34.19564 1.00000 -34.19564 1.00000
+ 142 -34.19509 1.00000 -34.19509 1.00000
+ 143 -34.19502 1.00000 -34.19502 1.00000
+ 144 -34.19369 1.00000 -34.19369 1.00000
+ 145 -34.19272 1.00000 -34.19272 1.00000
+ 146 -34.19140 1.00000 -34.19140 1.00000
+ 147 -34.19082 1.00000 -34.19082 1.00000
+ 148 -34.18862 1.00000 -34.18862 1.00000
+ 149 -34.18841 1.00000 -34.18841 1.00000
+ 150 -34.18308 1.00000 -34.18308 1.00000
+ 151 -34.18111 1.00000 -34.18111 1.00000
+ 152 -34.17769 1.00000 -34.17769 1.00000
+ 153 -34.17550 1.00000 -34.17550 1.00000
+ 154 -34.17368 1.00000 -34.17368 1.00000
+ 155 -34.17317 1.00000 -34.17317 1.00000
+ 156 -34.17250 1.00000 -34.17250 1.00000
+ 157 -34.17133 1.00000 -34.17133 1.00000
+ 158 -34.17029 1.00000 -34.17029 1.00000
+ 159 -34.16984 1.00000 -34.16984 1.00000
+ 160 -34.16936 1.00000 -34.16936 1.00000
+ 161 -34.16930 1.00000 -34.16930 1.00000
+ 162 -34.16868 1.00000 -34.16868 1.00000
+ 163 -34.16754 1.00000 -34.16754 1.00000
+ 164 -34.16147 1.00000 -34.16147 1.00000
+ 165 -34.16084 1.00000 -34.16084 1.00000
+ 166 -34.15999 1.00000 -34.15999 1.00000
+ 167 -34.15961 1.00000 -34.15961 1.00000
+ 168 -34.15855 1.00000 -34.15855 1.00000
+ 169 -34.15734 1.00000 -34.15734 1.00000
+ 170 -34.08797 1.00000 -34.08797 1.00000
+ 171 -34.08653 1.00000 -34.08653 1.00000
+ 172 -34.08636 1.00000 -34.08636 1.00000
+ 173 -34.08570 1.00000 -34.08570 1.00000
+ 174 -34.08557 1.00000 -34.08557 1.00000
+ 175 -34.08535 1.00000 -34.08535 1.00000
+ 176 -34.08504 1.00000 -34.08504 1.00000
+ 177 -34.08472 1.00000 -34.08472 1.00000
+ 178 -34.07097 1.00000 -34.07097 1.00000
+ 179 -34.07087 1.00000 -34.07087 1.00000
+ 180 -34.07071 1.00000 -34.07071 1.00000
+ 181 -34.06941 1.00000 -34.06941 1.00000
+ 182 -34.06941 1.00000 -34.06941 1.00000
+ 183 -34.06790 1.00000 -34.06790 1.00000
+ 184 -34.06783 1.00000 -34.06783 1.00000
+ 185 -34.06771 1.00000 -34.06771 1.00000
+ 186 -34.05223 1.00000 -34.05223 1.00000
+ 187 -34.05215 1.00000 -34.05215 1.00000
+ 188 -12.70089 1.00000 -12.70089 1.00000
+ 189 -12.11660 1.00000 -12.11660 1.00000
+ 190 -12.10855 1.00000 -12.10855 1.00000
+ 191 -12.04172 1.00000 -12.04172 1.00000
+ 192 -12.02346 1.00000 -12.02346 1.00000
+ 193 -12.00019 1.00000 -12.00019 1.00000
+ 194 -11.98749 1.00000 -11.98749 1.00000
+ 195 -11.95040 1.00000 -11.95040 1.00000
+ 196 -11.91614 1.00000 -11.91614 1.00000
+ 197 -11.86542 1.00000 -11.86542 1.00000
+ 198 -11.83011 1.00000 -11.83011 1.00000
+ 199 -11.81702 1.00000 -11.81702 1.00000
+ 200 -11.73417 1.00000 -11.73417 1.00000
+ 201 -11.62955 1.00000 -11.62955 1.00000
+ 202 -11.62486 1.00000 -11.62486 1.00000
+ 203 -11.61353 1.00000 -11.61353 1.00000
+ 204 -11.55291 1.00000 -11.55291 1.00000
+ 205 -11.47735 1.00000 -11.47735 1.00000
+ 206 -11.45834 1.00000 -11.45834 1.00000
+ 207 -11.43477 1.00000 -11.43477 1.00000
+ 208 -11.41618 1.00000 -11.41618 1.00000
+ 209 -11.40061 1.00000 -11.40061 1.00000
+ 210 -11.39991 1.00000 -11.39991 1.00000
+ 211 -11.39870 1.00000 -11.39870 1.00000
+ 212 -11.37009 1.00000 -11.37009 1.00000
+ 213 -11.33732 1.00000 -11.33732 1.00000
+ 214 -11.31456 1.00000 -11.31456 1.00000
+ 215 -11.31013 1.00000 -11.31013 1.00000
+ 216 -11.30524 1.00000 -11.30524 1.00000
+ 217 -11.29621 1.00000 -11.29621 1.00000
+ 218 -11.28456 1.00000 -11.28456 1.00000
+ 219 -11.27570 1.00000 -11.27570 1.00000
+ 220 -11.26450 1.00000 -11.26450 1.00000
+ 221 -11.25263 1.00000 -11.25263 1.00000
+ 222 -11.24858 1.00000 -11.24858 1.00000
+ 223 -11.24282 1.00000 -11.24282 1.00000
+ 224 -11.23578 1.00000 -11.23578 1.00000
+ 225 -11.23277 1.00000 -11.23277 1.00000
+ 226 -11.21480 1.00000 -11.21480 1.00000
+ 227 -11.20968 1.00000 -11.20968 1.00000
+ 228 -11.19848 1.00000 -11.19848 1.00000
+ 229 -11.18743 1.00000 -11.18743 1.00000
+ 230 -11.11499 1.00000 -11.11499 1.00000
+ 231 -10.99569 1.00000 -10.99569 1.00000
+ 232 -10.97609 1.00000 -10.97609 1.00000
+ 233 -10.95466 1.00000 -10.95466 1.00000
+ 234 -10.92622 1.00000 -10.92622 1.00000
+ 235 -10.91834 1.00000 -10.91834 1.00000
+ 236 0.17604 1.00000 0.17604 1.00000
+ 237 0.17666 1.00000 0.17666 1.00000
+ 238 0.17723 1.00000 0.17723 1.00000
+ 239 0.27361 1.00000 0.27361 1.00000
+ 240 0.72620 1.00000 0.72620 1.00000
+ 241 0.72975 1.00000 0.72975 1.00000
+ 242 0.72996 1.00000 0.72996 1.00000
+ 243 1.00048 1.00000 1.00048 1.00000
+ 244 1.00096 1.00000 1.00096 1.00000
+ 245 1.01207 1.00000 1.01207 1.00000
+ 246 1.01225 1.00000 1.01225 1.00000
+ 247 1.05570 1.00000 1.05570 1.00000
+ 248 1.09223 1.00000 1.09223 1.00000
+ 249 1.19185 1.00000 1.19185 1.00000
+ 250 1.20304 1.00000 1.20304 1.00000
+ 251 1.21276 1.00000 1.21276 1.00000
+ 252 1.23399 1.00000 1.23399 1.00000
+ 253 1.26140 1.00000 1.26140 1.00000
+ 254 1.26737 1.00000 1.26737 1.00000
+ 255 1.27979 1.00000 1.27979 1.00000
+ 256 1.28434 1.00000 1.28434 1.00000
+ 257 1.30498 1.00000 1.30498 1.00000
+ 258 1.32180 1.00000 1.32180 1.00000
+ 259 1.32682 1.00000 1.32682 1.00000
+ 260 1.36756 1.00000 1.36756 1.00000
+ 261 1.37650 1.00000 1.37650 1.00000
+ 262 1.38487 1.00000 1.38487 1.00000
+ 263 1.39185 1.00000 1.39185 1.00000
+ 264 1.41342 1.00000 1.41342 1.00000
+ 265 1.49434 1.00000 1.49434 1.00000
+ 266 1.51612 1.00000 1.51612 1.00000
+ 267 1.54201 1.00000 1.54201 1.00000
+ 268 1.54960 1.00000 1.54960 1.00000
+ 269 1.59543 1.00000 1.59543 1.00000
+ 270 1.69050 1.00000 1.69050 1.00000
+ 271 1.74367 1.00000 1.74367 1.00000
+ 272 1.77791 1.00000 1.77791 1.00000
+ 273 1.78176 1.00000 1.78176 1.00000
+ 274 1.81312 1.00000 1.81312 1.00000
+ 275 1.88817 1.00000 1.88817 1.00000
+ 276 1.92649 1.00000 1.92649 1.00000
+ 277 2.04870 1.00000 2.04870 1.00000
+ 278 2.05362 1.00000 2.05362 1.00000
+ 279 2.09178 1.00000 2.09178 1.00000
+ 280 2.09808 1.00000 2.09808 1.00000
+ 281 2.14370 1.00000 2.14370 1.00000
+ 282 2.16293 1.00000 2.16293 1.00000
+ 283 2.20156 1.00000 2.20156 1.00000
+ 284 2.21403 1.00000 2.21403 1.00000
+ 285 2.21877 1.00000 2.21877 1.00000
+ 286 2.24773 1.00000 2.24773 1.00000
+ 287 2.26714 1.00000 2.26714 1.00000
+ 288 2.35428 1.00000 2.35428 1.00000
+ 289 2.39615 1.00000 2.39615 1.00000
+ 290 2.42792 1.00000 2.42792 1.00000
+ 291 2.50578 1.00000 2.50578 1.00000
+ 292 2.57664 1.00000 2.57664 1.00000
+ 293 2.59348 1.00000 2.59348 1.00000
+ 294 2.61769 1.00000 2.61769 1.00000
+ 295 2.62764 1.00000 2.62764 1.00000
+ 296 2.75932 1.00000 2.75932 1.00000
+ 297 2.88946 1.00000 2.88946 1.00000
+ 298 2.97101 1.00000 2.97101 1.00000
+ 299 2.97682 1.00000 2.97682 1.00000
+ 300 2.99896 1.00000 2.99896 1.00000
+ 301 3.00248 1.00000 3.00248 1.00000
+ 302 3.00277 1.00000 3.00277 1.00000
+ 303 3.00464 1.00000 3.00464 1.00000
+ 304 3.03509 1.00000 3.03509 1.00000
+ 305 3.14604 1.00000 3.14604 1.00000
+ 306 3.15392 1.00000 3.15392 1.00000
+ 307 3.49696 1.00000 3.49696 1.00000
+ 308 3.49710 1.00000 3.49710 1.00000
+ 309 3.52922 1.00000 3.52922 1.00000
+ 310 3.53016 1.00000 3.53016 1.00000
+ 311 3.54472 1.00000 3.54472 1.00000
+ 312 3.54892 1.00000 3.54892 1.00000
+ 313 3.56055 1.00000 3.56055 1.00000
+ 314 3.57853 1.00000 3.57853 1.00000
+ 315 3.57890 1.00000 3.57890 1.00000
+ 316 3.58667 1.00000 3.58667 1.00000
+ 317 3.60812 1.00000 3.60812 1.00000
+ 318 3.65809 1.00000 3.65809 1.00000
+ 319 3.67100 1.00000 3.67100 1.00000
+ 320 3.67467 1.00000 3.67467 1.00000
+ 321 3.68227 1.00000 3.68227 1.00000
+ 322 3.69954 1.00000 3.69954 1.00000
+ 323 3.70288 1.00000 3.70288 1.00000
+ 324 3.72953 1.00000 3.72953 1.00000
+ 325 3.75163 1.00000 3.75163 1.00000
+ 326 3.77960 1.00000 3.77960 1.00000
+ 327 3.78210 1.00000 3.78210 1.00000
+ 328 3.79447 1.00000 3.79447 1.00000
+ 329 3.83393 0.99999 3.83393 0.99999
+ 330 3.84169 0.99999 3.84169 0.99999
+ 331 3.85832 0.99999 3.85832 0.99999
+ 332 3.86139 0.99999 3.86139 0.99999
+ 333 3.86161 0.99999 3.86161 0.99999
+ 334 3.86745 0.99999 3.86745 0.99999
+ 335 3.88269 0.99999 3.88269 0.99999
+ 336 3.88618 0.99999 3.88618 0.99999
+ 337 3.91668 0.99999 3.91668 0.99999
+ 338 3.91690 0.99999 3.91690 0.99999
+ 339 3.94847 0.99998 3.94847 0.99998
+ 340 3.96169 0.99998 3.96169 0.99998
+ 341 3.97757 0.99998 3.97757 0.99998
+ 342 3.98258 0.99998 3.98258 0.99998
+ 343 4.00705 0.99997 4.00705 0.99997
+ 344 4.00797 0.99997 4.00797 0.99997
+ 345 4.03607 0.99996 4.03607 0.99996
+ 346 4.04546 0.99996 4.04546 0.99996
+ 347 4.04815 0.99995 4.04815 0.99995
+ 348 4.06724 0.99995 4.06724 0.99995
+ 349 4.10738 0.99992 4.10738 0.99992
+ 350 4.10789 0.99992 4.10789 0.99992
+ 351 4.10795 0.99992 4.10795 0.99992
+ 352 4.14643 0.99988 4.14643 0.99988
+ 353 4.15275 0.99987 4.15275 0.99987
+ 354 4.15681 0.99987 4.15681 0.99987
+ 355 4.15724 0.99987 4.15724 0.99987
+ 356 4.18207 0.99983 4.18207 0.99983
+ 357 4.18237 0.99983 4.18237 0.99983
+ 358 4.20439 0.99978 4.20439 0.99978
+ 359 4.22452 0.99974 4.22452 0.99974
+ 360 4.23925 0.99970 4.23925 0.99970
+ 361 4.24208 0.99969 4.24208 0.99969
+ 362 4.24787 0.99967 4.24787 0.99967
+ 363 4.26890 0.99959 4.26890 0.99959
+ 364 4.33335 0.99922 4.33335 0.99922
+ 365 4.34605 0.99911 4.34605 0.99911
+ 366 4.40692 0.99837 4.40692 0.99837
+ 367 4.43017 0.99795 4.43017 0.99795
+ 368 4.44871 0.99753 4.44871 0.99753
+ 369 4.49151 0.99621 4.49151 0.99621
+ 370 4.52653 0.99463 4.52653 0.99463
+ 371 4.57034 0.99171 4.57034 0.99171
+ 372 4.57785 0.99107 4.57785 0.99107
+ 373 4.57883 0.99098 4.57883 0.99098
+ 374 4.60972 0.98776 4.60972 0.98776
+ 375 4.80575 0.91909 4.80575 0.91909
+ 376 4.85354 0.87568 4.85354 0.87568
+ 377 4.93368 0.75965 4.93368 0.75965
+ 378 4.93469 0.75781 4.93469 0.75781
+ 379 4.94070 0.74661 4.94070 0.74661
+ 380 9.70161 0.00000 9.70161 0.00000
+ 381 12.10698 0.00000 12.10698 0.00000
+ 382 12.12913 0.00000 12.12913 0.00000
+ 383 12.71459 0.00000 12.71459 0.00000
+ 384 12.72050 0.00000 12.72050 0.00000
+ 385 12.82684 0.00000 12.82684 0.00000
+ 386 12.83414 0.00000 12.83414 0.00000
+ 387 12.84443 0.00000 12.84443 0.00000
+ 388 12.84615 0.00000 12.84615 0.00000
+ 389 12.93782 0.00000 12.93782 0.00000
+ 390 12.94715 0.00000 12.94715 0.00000
+ 391 12.96021 0.00000 12.96021 0.00000
+ 392 13.01695 0.00000 13.01695 0.00000
+ 393 13.29456 0.00000 13.29456 0.00000
+ 394 13.35701 0.00000 13.35701 0.00000
+ 395 13.36452 0.00000 13.36452 0.00000
+ 396 13.47586 0.00000 13.47586 0.00000
+ 397 14.11127 0.00000 14.11127 0.00000
+ 398 14.13901 0.00000 14.13901 0.00000
+ 399 14.15149 0.00000 14.15149 0.00000
+ 400 14.16510 0.00000 14.16510 0.00000
+ 401 14.16785 0.00000 14.16785 0.00000
+ 402 14.19037 0.00000 14.19037 0.00000
+ 403 14.23039 0.00000 14.23039 0.00000
+ 404 14.73146 0.00000 14.73146 0.00000
+ 405 14.75380 0.00000 14.75380 0.00000
+ 406 14.76718 0.00000 14.76718 0.00000
+ 407 14.77592 0.00000 14.77592 0.00000
+ 408 14.77897 0.00000 14.77897 0.00000
+ 409 14.78476 0.00000 14.78476 0.00000
+ 410 14.99781 0.00000 14.99781 0.00000
+ 411 15.00605 0.00000 15.00605 0.00000
+ 412 15.07725 0.00000 15.07725 0.00000
+ 413 15.08759 0.00000 15.08759 0.00000
+ 414 15.11811 0.00000 15.11811 0.00000
+ 415 15.15043 0.00000 15.15043 0.00000
+ 416 15.18671 0.00000 15.18671 0.00000
+ 417 15.37498 0.00000 15.37498 0.00000
+ 418 15.39579 0.00000 15.39579 0.00000
+ 419 15.48228 0.00000 15.48228 0.00000
+ 420 15.48667 0.00000 15.48667 0.00000
+ 421 15.50641 0.00000 15.50641 0.00000
+ 422 15.53246 0.00000 15.53246 0.00000
+ 423 15.54750 0.00000 15.54750 0.00000
+ 424 15.59759 0.00000 15.59759 0.00000
+ 425 15.60585 0.00000 15.60585 0.00000
+ 426 15.63165 0.00000 15.63165 0.00000
+ 427 15.65256 0.00000 15.65256 0.00000
+ 428 15.69540 0.00000 15.69540 0.00000
+ 429 15.71629 0.00000 15.71629 0.00000
+ 430 15.74449 0.00000 15.74449 0.00000
+ 431 16.11024 0.00000 16.11024 0.00000
+ 432 16.11868 0.00000 16.11868 0.00000
+ 433 16.17852 0.00000 16.17852 0.00000
+ 434 16.19807 0.00000 16.19807 0.00000
+ 435 16.22282 0.00000 16.22282 0.00000
+ 436 16.27861 0.00000 16.27861 0.00000
+ 437 16.28531 0.00000 16.28531 0.00000
+ 438 16.32335 0.00000 16.32335 0.00000
+ 439 16.55441 0.00000 16.55441 0.00000
+ 440 16.55508 0.00000 16.55508 0.00000
+ 441 16.58099 0.00000 16.58099 0.00000
+ 442 16.61933 0.00000 16.61933 0.00000
+ 443 16.62905 0.00000 16.62905 0.00000
+ 444 16.64014 0.00000 16.64014 0.00000
+ 445 16.67401 0.00000 16.67401 0.00000
+ 446 16.68641 0.00000 16.68641 0.00000
+ 447 16.68813 0.00000 16.68813 0.00000
+ 448 16.69938 0.00000 16.69938 0.00000
+ 449 16.71903 0.00000 16.71903 0.00000
+ 450 16.73467 0.00000 16.73467 0.00000
+ 451 16.78144 0.00000 16.78144 0.00000
+ 452 16.84624 0.00000 16.84624 0.00000
+ 453 17.02825 0.00000 17.02825 0.00000
+ 454 17.03864 0.00000 17.03864 0.00000
+ 455 17.04031 0.00000 17.04031 0.00000
+ 456 17.08234 0.00000 17.08234 0.00000
+ 457 17.13338 0.00000 17.13338 0.00000
+ 458 17.21651 0.00000 17.21651 0.00000
+
+Fermi level: 5.04876
+
+Gap: 4.761 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00703 0.01140 -0.00146
+ 1 Mg 0.01967 0.00332 -0.01086
+ 2 Mg 0.00058 -0.01250 0.00502
+ 3 Mg -0.07912 -0.01337 0.04368
+ 4 Mg 0.03499 0.00326 -0.04352
+ 5 Mg 0.01776 -0.02642 0.03781
+ 6 Mg -0.01432 0.00648 -0.01955
+ 7 Mg 0.00516 0.00087 -0.00285
+ 8 Mg -0.00000 0.00000 0.00000
+ 9 Mg -0.24055 -0.15552 -0.05423
+ 10 Mg -0.02912 0.02450 -0.03154
+ 11 Mg -0.02513 0.03275 0.00460
+ 12 Mg 0.01890 0.00319 -0.01043
+ 13 Mg 0.00000 0.00000 -0.00000
+ 14 Mg -0.12667 0.22591 -0.16029
+ 15 Mg -0.03927 -0.00324 -0.01700
+ 16 Mg -0.11480 0.09546 0.25040
+ 17 Mg -0.01068 0.00709 -0.02157
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg 0.01068 -0.00709 0.02157
+ 20 Mg -0.00586 -0.00168 -0.01114
+ 21 Mg -0.00638 -0.00448 0.04220
+ 22 Mg 0.05436 0.01184 -0.00580
+ 23 Mg 0.00807 0.03836 -0.01372
+ 24 Mg -0.00000 0.00000 0.00000
+ 25 Mg -0.00807 -0.03836 0.01372
+ 26 Mg -0.05436 -0.01184 0.00580
+ 27 Mg 0.00638 0.00448 -0.04220
+ 28 Mg 0.00586 0.00168 0.01114
+ 29 Mg -0.00516 -0.00087 0.00285
+ 30 Mg 0.01432 -0.00648 0.01955
+ 31 Mg 0.11480 -0.09546 -0.25040
+ 32 Mg 0.03927 0.00324 0.01700
+ 33 Mg 0.12667 -0.22591 0.16029
+ 34 Mg -0.01890 -0.00319 0.01043
+ 35 Mg 0.02513 -0.03275 -0.00460
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02912 -0.02450 0.03154
+ 38 Mg 0.24055 0.15552 0.05423
+ 39 Mg -0.01967 -0.00332 0.01086
+ 40 Mg 0.00000 0.00000 -0.00000
+ 41 Mg -0.01776 0.02642 -0.03781
+ 42 Mg -0.03499 -0.00326 0.04352
+ 43 Mg 0.07912 0.01337 -0.04368
+ 44 Mg 0.00000 -0.00000 0.00000
+ 45 Mg -0.00058 0.01250 -0.00502
+ 46 Mg 0.00703 -0.01140 0.00146
+ 47 O 0.01381 -0.00917 -0.00201
+ 48 O 0.00869 0.01314 -0.00244
+ 49 O -0.01987 -0.01356 0.00728
+ 50 O 0.00915 0.01128 -0.00238
+ 51 O -0.00869 -0.01314 0.00244
+ 52 O -0.00868 -0.00969 0.00010
+ 53 O -0.01381 0.00917 0.00201
+ 54 O 0.07613 0.10072 -0.12223
+ 55 O -0.00688 0.00706 0.00849
+ 56 O -0.00915 -0.01128 0.00238
+ 57 O -0.00506 -0.00120 -0.00268
+ 58 O 0.01987 0.01356 -0.00728
+ 59 O -0.02688 0.01730 -0.01700
+ 60 O -0.00062 0.00024 0.00582
+ 61 O -0.10030 -0.01663 -0.18678
+ 62 O -0.13671 0.07239 0.21176
+ 63 O 0.16482 -0.06000 -0.01079
+ 64 O 0.00624 0.01256 -0.00906
+ 65 O 0.10435 -0.19528 0.12922
+ 66 O -0.22535 -0.13359 -0.01188
+ 67 O -0.00618 0.00359 -0.01010
+ 68 O -0.03441 -0.00936 -0.00454
+ 69 O 0.00502 -0.02100 0.02907
+ 70 O -0.01940 0.00692 0.01440
+ 71 O -0.00791 -0.18391 -0.07064
+ 72 O -0.01582 0.00087 0.03227
+ 73 O 0.00969 -0.01003 -0.00771
+ 74 O 0.22535 0.13359 0.01188
+ 75 O -0.10435 0.19528 -0.12922
+ 76 O -0.16482 0.06000 0.01079
+ 77 O 0.13671 -0.07239 -0.21176
+ 78 O 0.10030 0.01663 0.18678
+ 79 O 0.00940 -0.00814 -0.00786
+ 80 O 0.01582 -0.00087 -0.03227
+ 81 O 0.00791 0.18391 0.07064
+ 82 O -0.00502 0.02100 -0.02907
+ 83 O 0.03441 0.00936 0.00454
+ 84 O 0.00618 -0.00359 0.01010
+ 85 O 0.00688 -0.00706 -0.00849
+ 86 O -0.07613 -0.10072 0.12223
+ 87 O -0.00969 0.01003 0.00771
+ 88 O 0.00868 0.00969 -0.00010
+ 89 O 0.00062 -0.00024 -0.00582
+ 90 O 0.02688 -0.01730 0.01700
+ 91 O -0.00940 0.00814 0.00786
+ 92 O 0.00506 0.00120 0.00268
+ 93 O -0.00624 -0.01256 0.00906
+ 94 O 0.01940 -0.00692 -0.01440
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.302898 0.075224 7.815976 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.633089 -2.181554 7.124927 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.180233 5.267758 7.816635 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.427715 2.893572 7.090991 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.860681 0.142185 7.799306 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716181 0.575621 6.382373 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.633987 -2.181011 7.125512 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000261 -1.736525 5.671467 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000871 5.209188 7.798907 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.572864 5.645322 6.382830 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.714882 2.898554 7.090930 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.857430 3.328030 5.672059 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.424571 0.580034 6.380942 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.855764 1.011911 4.957623 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.713387 1.446973 3.544880 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136478 -1.758013 5.744005 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000102 -0.846709 2.762980 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.590630 5.692282 6.435623 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003533 6.079261 4.965426 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.567661 6.515207 3.540462 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279489 3.332052 5.675132 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855103 4.192699 2.831852 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.992048 1.009544 4.966522 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420853 1.445490 3.541559 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.833757 1.832469 2.071362 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136841 -0.868196 2.835517 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.502593 -0.423711 1.381473 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.137774 6.077777 4.962105 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.568622 6.512840 3.549362 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg -0.000184 6.944717 2.126043 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.281817 4.196721 2.834926 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.709504 4.626197 1.416055 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.997251 1.879429 2.124155 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.425258 2.315563 0.708078 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.769669 -0.423167 1.382058 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140567 6.949130 2.124611 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.563705 7.382566 0.707679 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.852101 4.631178 1.415994 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.604620 2.256993 0.690350 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.727285 7.449527 0.691008 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281592 -0.141668 4.601239 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279458 7.670424 3.892087 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.422427 4.914818 4.601463 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136343 2.605275 3.898700 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855071 -0.145673 4.614898 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.841660 0.289442 3.193139 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857205 7.666419 3.905745 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.840622 8.094573 2.492453 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.274433 8.535444 1.067620 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.711956 4.919476 4.608284 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.991705 5.352195 3.190254 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.001960 2.609933 3.905521 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.699906 3.045253 2.484358 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.135487 3.474568 1.064378 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.719523 0.290845 3.203835 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.900013 0.759974 1.862192 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.833099 1.162631 0.356361 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.719075 8.101890 2.483504 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.812280 8.456047 1.117742 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.625027 6.308499 8.134988 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856580 5.353311 3.190739 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.714996 5.781402 1.775739 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.989208 6.214553 0.355959 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571360 3.044241 2.487078 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.000276 3.487468 1.068314 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.562290 1.307740 8.153936 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.285969 0.723321 1.776774 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.799360 1.216251 0.371997 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.236667 -0.931296 7.389242 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.408712 6.362120 8.150623 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.324400 6.764777 6.644793 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.704864 7.233906 5.303150 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.424685 5.787727 1.772589 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.862096 6.217010 0.353049 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424111 4.037283 7.438670 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564822 1.310198 8.151026 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.139383 1.743348 6.731246 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567806 2.171440 5.316246 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.850047 -1.010693 7.439364 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.416235 -0.569822 6.014531 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.861582 6.801430 6.730211 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.417273 7.235308 5.313846 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711100 4.050183 7.442606 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.275519 4.479497 6.022627 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000299 1.737024 6.734396 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567318 2.172556 5.316731 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.705312 -0.577139 6.023481 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853027 4.480510 6.019907 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:24:31 -484.036737 -3.66 +0.0000
+iter: 2 16:24:38 -484.035280 -4.67 -3.52 +0.0000
+iter: 3 16:24:43 -484.034034c -5.19 -3.59 +0.0000
+iter: 4 16:24:49 -484.033113c -5.10 -3.68 +0.0000
+iter: 5 16:24:55 -484.033020c -5.22 -4.00c +0.0000
+iter: 6 16:25:01 -484.032987c -6.33 -4.25c +0.0000
+iter: 7 16:25:08 -484.032985c -7.06 -4.44c +0.0000
+iter: 8 16:25:14 -484.032964c -7.32 -4.56c +0.0000
+iter: 9 16:25:20 -484.032959c -7.28 -4.80c +0.0000
+iter: 10 16:25:26 -484.032967c -8.19c -4.96c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +213.534265
+Potential: -34.616177
+External: +0.000000
+XC: -655.358539
+Entropy (-ST): -0.538399
+Local: -7.323316
+SIC: +0.000000
+--------------------------
+Free energy: -484.302167
+Extrapolated: -484.032967
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.52492 1.00000 -67.52492 1.00000
+ 1 -67.52409 1.00000 -67.52409 1.00000
+ 2 -67.52133 1.00000 -67.52133 1.00000
+ 3 -67.52062 1.00000 -67.52062 1.00000
+ 4 -67.49982 1.00000 -67.49982 1.00000
+ 5 -67.49976 1.00000 -67.49976 1.00000
+ 6 -67.49925 1.00000 -67.49925 1.00000
+ 7 -67.49925 1.00000 -67.49925 1.00000
+ 8 -67.49801 1.00000 -67.49801 1.00000
+ 9 -67.49783 1.00000 -67.49783 1.00000
+ 10 -67.49646 1.00000 -67.49646 1.00000
+ 11 -67.49644 1.00000 -67.49644 1.00000
+ 12 -67.49398 1.00000 -67.49398 1.00000
+ 13 -67.49394 1.00000 -67.49394 1.00000
+ 14 -67.49375 1.00000 -67.49375 1.00000
+ 15 -67.49366 1.00000 -67.49366 1.00000
+ 16 -67.49179 1.00000 -67.49179 1.00000
+ 17 -67.49160 1.00000 -67.49160 1.00000
+ 18 -67.49010 1.00000 -67.49010 1.00000
+ 19 -67.49005 1.00000 -67.49005 1.00000
+ 20 -67.47853 1.00000 -67.47853 1.00000
+ 21 -67.47599 1.00000 -67.47599 1.00000
+ 22 -67.47593 1.00000 -67.47593 1.00000
+ 23 -67.47291 1.00000 -67.47291 1.00000
+ 24 -67.46388 1.00000 -67.46388 1.00000
+ 25 -67.46382 1.00000 -67.46382 1.00000
+ 26 -67.46077 1.00000 -67.46077 1.00000
+ 27 -67.42325 1.00000 -67.42325 1.00000
+ 28 -67.42294 1.00000 -67.42294 1.00000
+ 29 -67.41935 1.00000 -67.41935 1.00000
+ 30 -67.41924 1.00000 -67.41924 1.00000
+ 31 -67.41848 1.00000 -67.41848 1.00000
+ 32 -67.41757 1.00000 -67.41757 1.00000
+ 33 -67.41511 1.00000 -67.41511 1.00000
+ 34 -67.41449 1.00000 -67.41449 1.00000
+ 35 -67.41243 1.00000 -67.41243 1.00000
+ 36 -67.41199 1.00000 -67.41199 1.00000
+ 37 -67.41064 1.00000 -67.41064 1.00000
+ 38 -67.41042 1.00000 -67.41042 1.00000
+ 39 -67.40622 1.00000 -67.40622 1.00000
+ 40 -67.40613 1.00000 -67.40613 1.00000
+ 41 -67.28997 1.00000 -67.28997 1.00000
+ 42 -67.28996 1.00000 -67.28996 1.00000
+ 43 -67.28995 1.00000 -67.28995 1.00000
+ 44 -67.28993 1.00000 -67.28993 1.00000
+ 45 -67.27435 1.00000 -67.27435 1.00000
+ 46 -67.27435 1.00000 -67.27435 1.00000
+ 47 -34.33406 1.00000 -34.33406 1.00000
+ 48 -34.32429 1.00000 -34.32429 1.00000
+ 49 -34.32164 1.00000 -34.32164 1.00000
+ 50 -34.31872 1.00000 -34.31872 1.00000
+ 51 -34.31631 1.00000 -34.31631 1.00000
+ 52 -34.31302 1.00000 -34.31302 1.00000
+ 53 -34.31043 1.00000 -34.31043 1.00000
+ 54 -34.30906 1.00000 -34.30906 1.00000
+ 55 -34.30755 1.00000 -34.30755 1.00000
+ 56 -34.30671 1.00000 -34.30671 1.00000
+ 57 -34.30522 1.00000 -34.30522 1.00000
+ 58 -34.30243 1.00000 -34.30243 1.00000
+ 59 -34.29995 1.00000 -34.29995 1.00000
+ 60 -34.29727 1.00000 -34.29727 1.00000
+ 61 -34.29622 1.00000 -34.29622 1.00000
+ 62 -34.29399 1.00000 -34.29399 1.00000
+ 63 -34.29200 1.00000 -34.29200 1.00000
+ 64 -34.29060 1.00000 -34.29060 1.00000
+ 65 -34.28993 1.00000 -34.28993 1.00000
+ 66 -34.28780 1.00000 -34.28780 1.00000
+ 67 -34.28701 1.00000 -34.28701 1.00000
+ 68 -34.28658 1.00000 -34.28658 1.00000
+ 69 -34.28610 1.00000 -34.28610 1.00000
+ 70 -34.28543 1.00000 -34.28543 1.00000
+ 71 -34.28400 1.00000 -34.28400 1.00000
+ 72 -34.28312 1.00000 -34.28312 1.00000
+ 73 -34.28129 1.00000 -34.28129 1.00000
+ 74 -34.28123 1.00000 -34.28123 1.00000
+ 75 -34.28089 1.00000 -34.28089 1.00000
+ 76 -34.28061 1.00000 -34.28061 1.00000
+ 77 -34.27939 1.00000 -34.27939 1.00000
+ 78 -34.27901 1.00000 -34.27901 1.00000
+ 79 -34.27882 1.00000 -34.27882 1.00000
+ 80 -34.27785 1.00000 -34.27785 1.00000
+ 81 -34.27738 1.00000 -34.27738 1.00000
+ 82 -34.27729 1.00000 -34.27729 1.00000
+ 83 -34.27510 1.00000 -34.27510 1.00000
+ 84 -34.27415 1.00000 -34.27415 1.00000
+ 85 -34.27310 1.00000 -34.27310 1.00000
+ 86 -34.27306 1.00000 -34.27306 1.00000
+ 87 -34.27144 1.00000 -34.27144 1.00000
+ 88 -34.27000 1.00000 -34.27000 1.00000
+ 89 -34.26880 1.00000 -34.26880 1.00000
+ 90 -34.26838 1.00000 -34.26838 1.00000
+ 91 -34.26819 1.00000 -34.26819 1.00000
+ 92 -34.26792 1.00000 -34.26792 1.00000
+ 93 -34.26677 1.00000 -34.26677 1.00000
+ 94 -34.26494 1.00000 -34.26494 1.00000
+ 95 -34.26431 1.00000 -34.26431 1.00000
+ 96 -34.26284 1.00000 -34.26284 1.00000
+ 97 -34.26225 1.00000 -34.26225 1.00000
+ 98 -34.26176 1.00000 -34.26176 1.00000
+ 99 -34.26071 1.00000 -34.26071 1.00000
+ 100 -34.26059 1.00000 -34.26059 1.00000
+ 101 -34.26011 1.00000 -34.26011 1.00000
+ 102 -34.25986 1.00000 -34.25986 1.00000
+ 103 -34.25846 1.00000 -34.25846 1.00000
+ 104 -34.25710 1.00000 -34.25710 1.00000
+ 105 -34.25556 1.00000 -34.25556 1.00000
+ 106 -34.25500 1.00000 -34.25500 1.00000
+ 107 -34.25420 1.00000 -34.25420 1.00000
+ 108 -34.25316 1.00000 -34.25316 1.00000
+ 109 -34.25313 1.00000 -34.25313 1.00000
+ 110 -34.25144 1.00000 -34.25144 1.00000
+ 111 -34.24988 1.00000 -34.24988 1.00000
+ 112 -34.24870 1.00000 -34.24870 1.00000
+ 113 -34.24673 1.00000 -34.24673 1.00000
+ 114 -34.24552 1.00000 -34.24552 1.00000
+ 115 -34.24459 1.00000 -34.24459 1.00000
+ 116 -34.24421 1.00000 -34.24421 1.00000
+ 117 -34.24172 1.00000 -34.24172 1.00000
+ 118 -34.24033 1.00000 -34.24033 1.00000
+ 119 -34.23637 1.00000 -34.23637 1.00000
+ 120 -34.23496 1.00000 -34.23496 1.00000
+ 121 -34.23322 1.00000 -34.23322 1.00000
+ 122 -34.23315 1.00000 -34.23315 1.00000
+ 123 -34.23252 1.00000 -34.23252 1.00000
+ 124 -34.22937 1.00000 -34.22937 1.00000
+ 125 -34.22899 1.00000 -34.22899 1.00000
+ 126 -34.22830 1.00000 -34.22830 1.00000
+ 127 -34.22577 1.00000 -34.22577 1.00000
+ 128 -34.22546 1.00000 -34.22546 1.00000
+ 129 -34.22536 1.00000 -34.22536 1.00000
+ 130 -34.22255 1.00000 -34.22255 1.00000
+ 131 -34.22216 1.00000 -34.22216 1.00000
+ 132 -34.21327 1.00000 -34.21327 1.00000
+ 133 -34.21305 1.00000 -34.21305 1.00000
+ 134 -34.20877 1.00000 -34.20877 1.00000
+ 135 -34.20661 1.00000 -34.20661 1.00000
+ 136 -34.20598 1.00000 -34.20598 1.00000
+ 137 -34.20477 1.00000 -34.20477 1.00000
+ 138 -34.20323 1.00000 -34.20323 1.00000
+ 139 -34.20318 1.00000 -34.20318 1.00000
+ 140 -34.20042 1.00000 -34.20042 1.00000
+ 141 -34.20017 1.00000 -34.20017 1.00000
+ 142 -34.20001 1.00000 -34.20001 1.00000
+ 143 -34.19779 1.00000 -34.19779 1.00000
+ 144 -34.18924 1.00000 -34.18924 1.00000
+ 145 -34.18888 1.00000 -34.18888 1.00000
+ 146 -34.18762 1.00000 -34.18762 1.00000
+ 147 -34.18747 1.00000 -34.18747 1.00000
+ 148 -34.18477 1.00000 -34.18477 1.00000
+ 149 -34.18358 1.00000 -34.18358 1.00000
+ 150 -34.18237 1.00000 -34.18237 1.00000
+ 151 -34.17992 1.00000 -34.17992 1.00000
+ 152 -34.17983 1.00000 -34.17983 1.00000
+ 153 -34.17952 1.00000 -34.17952 1.00000
+ 154 -34.17923 1.00000 -34.17923 1.00000
+ 155 -34.17826 1.00000 -34.17826 1.00000
+ 156 -34.17770 1.00000 -34.17770 1.00000
+ 157 -34.17767 1.00000 -34.17767 1.00000
+ 158 -34.17580 1.00000 -34.17580 1.00000
+ 159 -34.17539 1.00000 -34.17539 1.00000
+ 160 -34.17539 1.00000 -34.17539 1.00000
+ 161 -34.17482 1.00000 -34.17482 1.00000
+ 162 -34.17214 1.00000 -34.17214 1.00000
+ 163 -34.17195 1.00000 -34.17195 1.00000
+ 164 -34.16685 1.00000 -34.16685 1.00000
+ 165 -34.16558 1.00000 -34.16558 1.00000
+ 166 -34.16410 1.00000 -34.16410 1.00000
+ 167 -34.16382 1.00000 -34.16382 1.00000
+ 168 -34.16382 1.00000 -34.16382 1.00000
+ 169 -34.16213 1.00000 -34.16213 1.00000
+ 170 -34.07280 1.00000 -34.07280 1.00000
+ 171 -34.07155 1.00000 -34.07155 1.00000
+ 172 -34.07140 1.00000 -34.07140 1.00000
+ 173 -34.07076 1.00000 -34.07076 1.00000
+ 174 -34.07060 1.00000 -34.07060 1.00000
+ 175 -34.07050 1.00000 -34.07050 1.00000
+ 176 -34.07008 1.00000 -34.07008 1.00000
+ 177 -34.06999 1.00000 -34.06999 1.00000
+ 178 -34.05705 1.00000 -34.05705 1.00000
+ 179 -34.05607 1.00000 -34.05607 1.00000
+ 180 -34.05551 1.00000 -34.05551 1.00000
+ 181 -34.05510 1.00000 -34.05510 1.00000
+ 182 -34.05499 1.00000 -34.05499 1.00000
+ 183 -34.05310 1.00000 -34.05310 1.00000
+ 184 -34.05296 1.00000 -34.05296 1.00000
+ 185 -34.05232 1.00000 -34.05232 1.00000
+ 186 -34.03767 1.00000 -34.03767 1.00000
+ 187 -34.03761 1.00000 -34.03761 1.00000
+ 188 -12.70067 1.00000 -12.70067 1.00000
+ 189 -12.11688 1.00000 -12.11688 1.00000
+ 190 -12.10664 1.00000 -12.10664 1.00000
+ 191 -12.04263 1.00000 -12.04263 1.00000
+ 192 -12.02122 1.00000 -12.02122 1.00000
+ 193 -11.99928 1.00000 -11.99928 1.00000
+ 194 -11.98763 1.00000 -11.98763 1.00000
+ 195 -11.95219 1.00000 -11.95219 1.00000
+ 196 -11.91630 1.00000 -11.91630 1.00000
+ 197 -11.86385 1.00000 -11.86385 1.00000
+ 198 -11.82850 1.00000 -11.82850 1.00000
+ 199 -11.82135 1.00000 -11.82135 1.00000
+ 200 -11.73411 1.00000 -11.73411 1.00000
+ 201 -11.63143 1.00000 -11.63143 1.00000
+ 202 -11.62322 1.00000 -11.62322 1.00000
+ 203 -11.61239 1.00000 -11.61239 1.00000
+ 204 -11.55739 1.00000 -11.55739 1.00000
+ 205 -11.48125 1.00000 -11.48125 1.00000
+ 206 -11.45679 1.00000 -11.45679 1.00000
+ 207 -11.43427 1.00000 -11.43427 1.00000
+ 208 -11.41360 1.00000 -11.41360 1.00000
+ 209 -11.40157 1.00000 -11.40157 1.00000
+ 210 -11.39910 1.00000 -11.39910 1.00000
+ 211 -11.39750 1.00000 -11.39750 1.00000
+ 212 -11.36882 1.00000 -11.36882 1.00000
+ 213 -11.33567 1.00000 -11.33567 1.00000
+ 214 -11.31140 1.00000 -11.31140 1.00000
+ 215 -11.30948 1.00000 -11.30948 1.00000
+ 216 -11.30206 1.00000 -11.30206 1.00000
+ 217 -11.29488 1.00000 -11.29488 1.00000
+ 218 -11.28429 1.00000 -11.28429 1.00000
+ 219 -11.27255 1.00000 -11.27255 1.00000
+ 220 -11.26507 1.00000 -11.26507 1.00000
+ 221 -11.25386 1.00000 -11.25386 1.00000
+ 222 -11.24412 1.00000 -11.24412 1.00000
+ 223 -11.24279 1.00000 -11.24279 1.00000
+ 224 -11.23165 1.00000 -11.23165 1.00000
+ 225 -11.22990 1.00000 -11.22990 1.00000
+ 226 -11.20956 1.00000 -11.20956 1.00000
+ 227 -11.20473 1.00000 -11.20473 1.00000
+ 228 -11.19324 1.00000 -11.19324 1.00000
+ 229 -11.18203 1.00000 -11.18203 1.00000
+ 230 -11.12290 1.00000 -11.12290 1.00000
+ 231 -11.00761 1.00000 -11.00761 1.00000
+ 232 -10.98749 1.00000 -10.98749 1.00000
+ 233 -10.96625 1.00000 -10.96625 1.00000
+ 234 -10.94186 1.00000 -10.94186 1.00000
+ 235 -10.93448 1.00000 -10.93448 1.00000
+ 236 0.17620 1.00000 0.17620 1.00000
+ 237 0.17684 1.00000 0.17684 1.00000
+ 238 0.17742 1.00000 0.17742 1.00000
+ 239 0.27790 1.00000 0.27790 1.00000
+ 240 0.72741 1.00000 0.72741 1.00000
+ 241 0.73118 1.00000 0.73118 1.00000
+ 242 0.73140 1.00000 0.73140 1.00000
+ 243 1.00015 1.00000 1.00015 1.00000
+ 244 1.00066 1.00000 1.00066 1.00000
+ 245 1.01231 1.00000 1.01231 1.00000
+ 246 1.01254 1.00000 1.01254 1.00000
+ 247 1.05852 1.00000 1.05852 1.00000
+ 248 1.09621 1.00000 1.09621 1.00000
+ 249 1.19233 1.00000 1.19233 1.00000
+ 250 1.20546 1.00000 1.20546 1.00000
+ 251 1.21275 1.00000 1.21275 1.00000
+ 252 1.23519 1.00000 1.23519 1.00000
+ 253 1.26104 1.00000 1.26104 1.00000
+ 254 1.26974 1.00000 1.26974 1.00000
+ 255 1.27759 1.00000 1.27759 1.00000
+ 256 1.28764 1.00000 1.28764 1.00000
+ 257 1.30062 1.00000 1.30062 1.00000
+ 258 1.31936 1.00000 1.31936 1.00000
+ 259 1.32681 1.00000 1.32681 1.00000
+ 260 1.36754 1.00000 1.36754 1.00000
+ 261 1.37808 1.00000 1.37808 1.00000
+ 262 1.38492 1.00000 1.38492 1.00000
+ 263 1.39335 1.00000 1.39335 1.00000
+ 264 1.41420 1.00000 1.41420 1.00000
+ 265 1.49360 1.00000 1.49360 1.00000
+ 266 1.51758 1.00000 1.51758 1.00000
+ 267 1.54124 1.00000 1.54124 1.00000
+ 268 1.55081 1.00000 1.55081 1.00000
+ 269 1.59192 1.00000 1.59192 1.00000
+ 270 1.69469 1.00000 1.69469 1.00000
+ 271 1.74520 1.00000 1.74520 1.00000
+ 272 1.77992 1.00000 1.77992 1.00000
+ 273 1.78534 1.00000 1.78534 1.00000
+ 274 1.80998 1.00000 1.80998 1.00000
+ 275 1.88498 1.00000 1.88498 1.00000
+ 276 1.92850 1.00000 1.92850 1.00000
+ 277 2.04949 1.00000 2.04949 1.00000
+ 278 2.05706 1.00000 2.05706 1.00000
+ 279 2.09104 1.00000 2.09104 1.00000
+ 280 2.09766 1.00000 2.09766 1.00000
+ 281 2.14270 1.00000 2.14270 1.00000
+ 282 2.15979 1.00000 2.15979 1.00000
+ 283 2.20097 1.00000 2.20097 1.00000
+ 284 2.21545 1.00000 2.21545 1.00000
+ 285 2.21830 1.00000 2.21830 1.00000
+ 286 2.24710 1.00000 2.24710 1.00000
+ 287 2.26771 1.00000 2.26771 1.00000
+ 288 2.35576 1.00000 2.35576 1.00000
+ 289 2.39702 1.00000 2.39702 1.00000
+ 290 2.42473 1.00000 2.42473 1.00000
+ 291 2.50551 1.00000 2.50551 1.00000
+ 292 2.57431 1.00000 2.57431 1.00000
+ 293 2.57645 1.00000 2.57645 1.00000
+ 294 2.61588 1.00000 2.61588 1.00000
+ 295 2.62891 1.00000 2.62891 1.00000
+ 296 2.75956 1.00000 2.75956 1.00000
+ 297 2.88552 1.00000 2.88552 1.00000
+ 298 2.97229 1.00000 2.97229 1.00000
+ 299 2.97526 1.00000 2.97526 1.00000
+ 300 2.99810 1.00000 2.99810 1.00000
+ 301 3.00184 1.00000 3.00184 1.00000
+ 302 3.00206 1.00000 3.00206 1.00000
+ 303 3.00634 1.00000 3.00634 1.00000
+ 304 3.03805 1.00000 3.03805 1.00000
+ 305 3.14670 1.00000 3.14670 1.00000
+ 306 3.15239 1.00000 3.15239 1.00000
+ 307 3.49675 1.00000 3.49675 1.00000
+ 308 3.49834 1.00000 3.49834 1.00000
+ 309 3.52708 1.00000 3.52708 1.00000
+ 310 3.53170 1.00000 3.53170 1.00000
+ 311 3.54768 1.00000 3.54768 1.00000
+ 312 3.54917 1.00000 3.54917 1.00000
+ 313 3.56039 1.00000 3.56039 1.00000
+ 314 3.57934 1.00000 3.57934 1.00000
+ 315 3.58040 1.00000 3.58040 1.00000
+ 316 3.58535 1.00000 3.58535 1.00000
+ 317 3.60757 1.00000 3.60757 1.00000
+ 318 3.65923 1.00000 3.65923 1.00000
+ 319 3.67290 1.00000 3.67290 1.00000
+ 320 3.67370 1.00000 3.67370 1.00000
+ 321 3.68037 1.00000 3.68037 1.00000
+ 322 3.70091 1.00000 3.70091 1.00000
+ 323 3.70433 1.00000 3.70433 1.00000
+ 324 3.72999 1.00000 3.72999 1.00000
+ 325 3.75346 1.00000 3.75346 1.00000
+ 326 3.77962 1.00000 3.77962 1.00000
+ 327 3.78299 1.00000 3.78299 1.00000
+ 328 3.79109 1.00000 3.79109 1.00000
+ 329 3.83559 0.99999 3.83559 0.99999
+ 330 3.84132 0.99999 3.84132 0.99999
+ 331 3.85857 0.99999 3.85857 0.99999
+ 332 3.86071 0.99999 3.86071 0.99999
+ 333 3.86542 0.99999 3.86542 0.99999
+ 334 3.86734 0.99999 3.86734 0.99999
+ 335 3.88191 0.99999 3.88191 0.99999
+ 336 3.88497 0.99999 3.88497 0.99999
+ 337 3.91668 0.99999 3.91668 0.99999
+ 338 3.91752 0.99999 3.91752 0.99999
+ 339 3.94776 0.99998 3.94776 0.99998
+ 340 3.96154 0.99998 3.96154 0.99998
+ 341 3.97656 0.99998 3.97656 0.99998
+ 342 3.97997 0.99998 3.97997 0.99998
+ 343 4.00575 0.99997 4.00575 0.99997
+ 344 4.00617 0.99997 4.00617 0.99997
+ 345 4.03327 0.99996 4.03327 0.99996
+ 346 4.04502 0.99995 4.04502 0.99995
+ 347 4.04856 0.99995 4.04856 0.99995
+ 348 4.06792 0.99994 4.06792 0.99994
+ 349 4.10769 0.99991 4.10769 0.99991
+ 350 4.11090 0.99991 4.11090 0.99991
+ 351 4.11109 0.99991 4.11109 0.99991
+ 352 4.14937 0.99987 4.14937 0.99987
+ 353 4.15357 0.99986 4.15357 0.99986
+ 354 4.15880 0.99985 4.15880 0.99985
+ 355 4.16113 0.99985 4.16113 0.99985
+ 356 4.17989 0.99982 4.17989 0.99982
+ 357 4.18097 0.99982 4.18097 0.99982
+ 358 4.20378 0.99977 4.20378 0.99977
+ 359 4.22295 0.99972 4.22295 0.99972
+ 360 4.23747 0.99968 4.23747 0.99968
+ 361 4.23898 0.99967 4.23898 0.99967
+ 362 4.24701 0.99965 4.24701 0.99965
+ 363 4.26115 0.99959 4.26115 0.99959
+ 364 4.33056 0.99919 4.33056 0.99919
+ 365 4.34570 0.99905 4.34570 0.99905
+ 366 4.40242 0.99833 4.40242 0.99833
+ 367 4.43275 0.99774 4.43275 0.99774
+ 368 4.44841 0.99736 4.44841 0.99736
+ 369 4.48944 0.99603 4.48944 0.99603
+ 370 4.52462 0.99437 4.52462 0.99437
+ 371 4.56664 0.99145 4.56664 0.99145
+ 372 4.57379 0.99082 4.57379 0.99082
+ 373 4.57761 0.99047 4.57761 0.99047
+ 374 4.60522 0.98747 4.60522 0.98747
+ 375 4.79164 0.92435 4.79164 0.92435
+ 376 4.84206 0.88067 4.84206 0.88067
+ 377 4.92853 0.75659 4.92853 0.75659
+ 378 4.92931 0.75515 4.92931 0.75515
+ 379 4.93498 0.74453 4.93498 0.74453
+ 380 9.70324 0.00000 9.70324 0.00000
+ 381 12.10896 0.00000 12.10896 0.00000
+ 382 12.13105 0.00000 12.13105 0.00000
+ 383 12.71914 0.00000 12.71914 0.00000
+ 384 12.72146 0.00000 12.72146 0.00000
+ 385 12.82895 0.00000 12.82895 0.00000
+ 386 12.83984 0.00000 12.83984 0.00000
+ 387 12.84496 0.00000 12.84496 0.00000
+ 388 12.85153 0.00000 12.85153 0.00000
+ 389 12.93938 0.00000 12.93938 0.00000
+ 390 12.94036 0.00000 12.94036 0.00000
+ 391 12.96522 0.00000 12.96522 0.00000
+ 392 13.01714 0.00000 13.01714 0.00000
+ 393 13.29897 0.00000 13.29897 0.00000
+ 394 13.34932 0.00000 13.34932 0.00000
+ 395 13.36947 0.00000 13.36947 0.00000
+ 396 13.47108 0.00000 13.47108 0.00000
+ 397 14.11261 0.00000 14.11261 0.00000
+ 398 14.13884 0.00000 14.13884 0.00000
+ 399 14.14807 0.00000 14.14807 0.00000
+ 400 14.16517 0.00000 14.16517 0.00000
+ 401 14.17402 0.00000 14.17402 0.00000
+ 402 14.18691 0.00000 14.18691 0.00000
+ 403 14.24358 0.00000 14.24358 0.00000
+ 404 14.73050 0.00000 14.73050 0.00000
+ 405 14.75252 0.00000 14.75252 0.00000
+ 406 14.76263 0.00000 14.76263 0.00000
+ 407 14.78157 0.00000 14.78157 0.00000
+ 408 14.78450 0.00000 14.78450 0.00000
+ 409 14.79199 0.00000 14.79199 0.00000
+ 410 14.99555 0.00000 14.99555 0.00000
+ 411 15.00436 0.00000 15.00436 0.00000
+ 412 15.08132 0.00000 15.08132 0.00000
+ 413 15.09428 0.00000 15.09428 0.00000
+ 414 15.11955 0.00000 15.11955 0.00000
+ 415 15.14647 0.00000 15.14647 0.00000
+ 416 15.16732 0.00000 15.16732 0.00000
+ 417 15.37978 0.00000 15.37978 0.00000
+ 418 15.40564 0.00000 15.40564 0.00000
+ 419 15.48338 0.00000 15.48338 0.00000
+ 420 15.48460 0.00000 15.48460 0.00000
+ 421 15.50617 0.00000 15.50617 0.00000
+ 422 15.53546 0.00000 15.53546 0.00000
+ 423 15.55436 0.00000 15.55436 0.00000
+ 424 15.60306 0.00000 15.60306 0.00000
+ 425 15.60845 0.00000 15.60845 0.00000
+ 426 15.64076 0.00000 15.64076 0.00000
+ 427 15.65986 0.00000 15.65986 0.00000
+ 428 15.71165 0.00000 15.71165 0.00000
+ 429 15.71396 0.00000 15.71396 0.00000
+ 430 15.72311 0.00000 15.72311 0.00000
+ 431 16.11859 0.00000 16.11859 0.00000
+ 432 16.12333 0.00000 16.12333 0.00000
+ 433 16.17356 0.00000 16.17356 0.00000
+ 434 16.20049 0.00000 16.20049 0.00000
+ 435 16.23240 0.00000 16.23240 0.00000
+ 436 16.27317 0.00000 16.27317 0.00000
+ 437 16.28419 0.00000 16.28419 0.00000
+ 438 16.31768 0.00000 16.31768 0.00000
+ 439 16.55183 0.00000 16.55183 0.00000
+ 440 16.55498 0.00000 16.55498 0.00000
+ 441 16.58756 0.00000 16.58756 0.00000
+ 442 16.61404 0.00000 16.61404 0.00000
+ 443 16.63529 0.00000 16.63529 0.00000
+ 444 16.63565 0.00000 16.63565 0.00000
+ 445 16.67522 0.00000 16.67522 0.00000
+ 446 16.68665 0.00000 16.68665 0.00000
+ 447 16.69000 0.00000 16.69000 0.00000
+ 448 16.69968 0.00000 16.69968 0.00000
+ 449 16.73155 0.00000 16.73155 0.00000
+ 450 16.74372 0.00000 16.74372 0.00000
+ 451 16.79669 0.00000 16.79669 0.00000
+ 452 16.82963 0.00000 16.82963 0.00000
+ 453 17.04130 0.00000 17.04130 0.00000
+ 454 17.04140 0.00000 17.04140 0.00000
+ 455 17.04733 0.00000 17.04733 0.00000
+ 456 17.07768 0.00000 17.07768 0.00000
+ 457 17.12937 0.00000 17.12937 0.00000
+ 458 17.23604 0.00000 17.23604 0.00000
+
+Fermi level: 5.04194
+
+Gap: 4.768 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01432 0.06989 -0.01872
+ 1 Mg 0.07649 0.01293 -0.04223
+ 2 Mg 0.04038 -0.06064 -0.01148
+ 3 Mg -0.06922 -0.01170 0.03822
+ 4 Mg 0.03644 0.00147 -0.04169
+ 5 Mg 0.01496 -0.02699 0.04023
+ 6 Mg -0.07098 0.01525 -0.04682
+ 7 Mg 0.00380 0.00064 -0.00210
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.23941 -0.15440 -0.05237
+ 10 Mg -0.03268 0.02400 -0.03045
+ 11 Mg -0.02687 0.03580 0.00900
+ 12 Mg 0.01852 0.00313 -0.01022
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.12475 0.22348 -0.15756
+ 15 Mg -0.04300 -0.00436 -0.01937
+ 16 Mg -0.11549 0.09441 0.24828
+ 17 Mg -0.00715 0.02604 -0.08206
+ 18 Mg -0.00000 0.00000 0.00000
+ 19 Mg 0.00715 -0.02604 0.08206
+ 20 Mg -0.02348 -0.04238 -0.05551
+ 21 Mg -0.00656 -0.00402 0.04673
+ 22 Mg 0.05312 0.01367 -0.00775
+ 23 Mg 0.01181 0.04234 -0.01235
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg -0.01181 -0.04234 0.01235
+ 26 Mg -0.05312 -0.01367 0.00775
+ 27 Mg 0.00656 0.00402 -0.04673
+ 28 Mg 0.02348 0.04238 0.05551
+ 29 Mg -0.00380 -0.00064 0.00210
+ 30 Mg 0.07098 -0.01525 0.04682
+ 31 Mg 0.11549 -0.09441 -0.24828
+ 32 Mg 0.04300 0.00436 0.01937
+ 33 Mg 0.12475 -0.22348 0.15756
+ 34 Mg -0.01852 -0.00313 0.01022
+ 35 Mg 0.02687 -0.03580 -0.00900
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.03268 -0.02400 0.03045
+ 38 Mg 0.23941 0.15440 0.05237
+ 39 Mg -0.07649 -0.01293 0.04223
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg -0.01496 0.02699 -0.04023
+ 42 Mg -0.03644 -0.00147 0.04169
+ 43 Mg 0.06922 0.01170 -0.03822
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.04038 0.06064 0.01148
+ 46 Mg -0.01432 -0.06989 0.01872
+ 47 O 0.00274 -0.00468 -0.00666
+ 48 O 0.01388 0.01128 -0.00864
+ 49 O -0.01783 -0.01265 0.00457
+ 50 O 0.00671 0.00947 -0.00171
+ 51 O -0.01388 -0.01128 0.00864
+ 52 O -0.00967 -0.00982 0.01073
+ 53 O -0.00274 0.00468 0.00666
+ 54 O 0.07968 0.10112 -0.12331
+ 55 O -0.01621 0.00544 0.00356
+ 56 O -0.00671 -0.00947 0.00171
+ 57 O -0.00117 0.00350 -0.00779
+ 58 O 0.01783 0.01265 -0.00457
+ 59 O -0.02606 0.01585 -0.01137
+ 60 O 0.00675 -0.00256 0.00471
+ 61 O -0.09895 -0.01569 -0.18404
+ 62 O -0.07916 0.02984 0.10126
+ 63 O 0.16759 -0.05932 -0.01319
+ 64 O 0.00569 0.00610 0.00200
+ 65 O 0.05114 -0.09676 0.06301
+ 66 O -0.11586 -0.06280 0.00641
+ 67 O -0.00421 0.00231 -0.00692
+ 68 O -0.02252 -0.01423 -0.00260
+ 69 O 0.00040 -0.02019 0.02553
+ 70 O -0.01591 0.00695 0.01405
+ 71 O -0.00685 -0.18319 -0.06850
+ 72 O -0.01271 0.00827 0.02205
+ 73 O 0.01696 -0.00607 -0.00838
+ 74 O 0.11586 0.06280 -0.00641
+ 75 O -0.05114 0.09676 -0.06301
+ 76 O -0.16759 0.05932 0.01319
+ 77 O 0.07916 -0.02984 -0.10126
+ 78 O 0.09895 0.01569 0.18404
+ 79 O 0.00717 -0.00712 -0.00595
+ 80 O 0.01271 -0.00827 -0.02205
+ 81 O 0.00685 0.18319 0.06850
+ 82 O -0.00040 0.02019 -0.02553
+ 83 O 0.02252 0.01423 0.00260
+ 84 O 0.00421 -0.00231 0.00692
+ 85 O 0.01621 -0.00544 -0.00356
+ 86 O -0.07968 -0.10112 0.12331
+ 87 O -0.01696 0.00607 0.00838
+ 88 O 0.00967 0.00982 -0.01073
+ 89 O -0.00675 0.00256 -0.00471
+ 90 O 0.02606 -0.01585 0.01137
+ 91 O -0.00717 0.00712 0.00595
+ 92 O 0.00117 -0.00350 0.00779
+ 93 O -0.00569 -0.00610 -0.00200
+ 94 O 0.01591 -0.00695 -0.01405
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ Mg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.304292 0.072194 7.816753 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.635421 -2.181948 7.126214 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.182341 5.270197 7.817792 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.431325 2.892962 7.092984 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.862715 0.142058 7.797447 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715770 0.574107 6.384363 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.636639 -2.181243 7.126573 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000086 -1.736495 5.671370 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.012024 5.202021 7.796526 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.574691 5.646597 6.381622 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.713891 2.900521 7.091432 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.856659 3.328160 5.671633 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.418788 0.590493 6.373670 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.853807 1.011626 4.956370 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718809 1.451339 3.556411 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136090 -1.758759 5.746745 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000490 -0.845962 2.760239 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.591540 5.694708 6.438014 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003520 6.079212 4.967766 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.565137 6.516104 3.539804 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.279902 3.334256 5.674859 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.855515 4.190495 2.832125 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.989524 1.008647 4.967180 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420867 1.445539 3.539219 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.832847 1.830042 2.068970 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136666 -0.868226 2.835614 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.499941 -0.423478 1.380411 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.143196 6.073412 4.950574 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.570580 6.513125 3.550615 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.005598 6.934258 2.133315 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.281046 4.196591 2.835351 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.710496 4.624230 1.415553 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 5.999077 1.878154 2.125362 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.436411 2.322730 0.710459 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.772001 -0.422773 1.380771 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140157 6.950644 2.122622 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.561671 7.382693 0.709537 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.855712 4.631789 1.414000 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.606728 2.254554 0.689193 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.728678 7.452557 0.690232 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281955 -0.141684 4.600449 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.279953 7.671036 3.891198 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.421427 4.913790 4.601170 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136672 2.605791 3.898584 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.855566 -0.146286 4.615786 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.840650 0.289007 3.193745 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857568 7.666435 3.906535 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.843611 8.098524 2.487655 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.273316 8.535520 1.068188 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712285 4.918960 4.608401 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.991517 5.352125 3.189974 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.002960 2.610961 3.905814 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.698278 3.046533 2.484029 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.135608 3.474626 1.064695 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.715510 0.290226 3.196376 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.907906 0.764798 1.875438 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.839569 1.160280 0.355938 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.719907 8.102108 2.483634 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.805753 8.443821 1.125823 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.611335 6.300027 8.133658 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856398 5.353364 3.190425 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716425 5.780245 1.775880 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.988991 6.212962 0.357306 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570842 3.045012 2.488209 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000032 3.480139 1.065513 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.561165 1.308467 8.155205 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.287108 0.722985 1.776761 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.813052 1.224724 0.373327 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.230140 -0.919070 7.381162 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.415182 6.364471 8.151047 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.332292 6.759953 6.631546 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.708877 7.234525 5.310609 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425077 5.787332 1.772308 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.863221 6.216284 0.351780 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424418 4.044612 7.441472 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564604 1.311789 8.149678 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.140811 1.744506 6.731105 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567989 2.171387 5.316560 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.848929 -1.010769 7.438796 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.419225 -0.573773 6.019330 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.862721 6.801766 6.730224 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.416263 7.235744 5.313239 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711221 4.050125 7.442289 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.273891 4.478218 6.022956 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000691 1.737418 6.734677 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567131 2.172626 5.317011 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.704480 -0.577357 6.023351 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853544 4.479739 6.018776 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:25:38 -484.072502 -3.13 +0.0000
+iter: 2 16:25:45 -484.071368 -4.11 -3.32 +0.0000
+iter: 3 16:25:51 -484.069724c -4.67 -3.37 +0.0000
+iter: 4 16:25:57 -484.068849c -5.19 -3.52 +0.0000
+iter: 5 16:26:03 -484.068420c -4.86 -3.69 -0.0000
+iter: 6 16:26:09 -484.068459c -5.84 -4.11c -0.0000
+iter: 7 16:26:15 -484.068414c -6.60 -4.19c -0.0000
+iter: 8 16:26:21 -484.068401c -7.17 -4.31c -0.0000
+iter: 9 16:26:27 -484.068389c -6.88 -4.50c -0.0000
+iter: 10 16:26:33 -484.068397c -7.42c -4.78c -0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +214.637113
+Potential: -35.503864
+External: +0.000000
+XC: -655.602883
+Entropy (-ST): -0.538228
+Local: -7.329647
+SIC: +0.000000
+--------------------------
+Free energy: -484.337511
+Extrapolated: -484.068397
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.52665 1.00000 -67.52665 1.00000
+ 1 -67.52537 1.00000 -67.52537 1.00000
+ 2 -67.52429 1.00000 -67.52429 1.00000
+ 3 -67.52312 1.00000 -67.52312 1.00000
+ 4 -67.50981 1.00000 -67.50981 1.00000
+ 5 -67.50972 1.00000 -67.50972 1.00000
+ 6 -67.50813 1.00000 -67.50813 1.00000
+ 7 -67.50809 1.00000 -67.50809 1.00000
+ 8 -67.50732 1.00000 -67.50732 1.00000
+ 9 -67.50714 1.00000 -67.50714 1.00000
+ 10 -67.50562 1.00000 -67.50562 1.00000
+ 11 -67.50557 1.00000 -67.50557 1.00000
+ 12 -67.50292 1.00000 -67.50292 1.00000
+ 13 -67.50286 1.00000 -67.50286 1.00000
+ 14 -67.50208 1.00000 -67.50208 1.00000
+ 15 -67.50204 1.00000 -67.50204 1.00000
+ 16 -67.50047 1.00000 -67.50047 1.00000
+ 17 -67.50047 1.00000 -67.50047 1.00000
+ 18 -67.49971 1.00000 -67.49971 1.00000
+ 19 -67.49967 1.00000 -67.49967 1.00000
+ 20 -67.49293 1.00000 -67.49293 1.00000
+ 21 -67.49068 1.00000 -67.49068 1.00000
+ 22 -67.48053 1.00000 -67.48053 1.00000
+ 23 -67.48048 1.00000 -67.48048 1.00000
+ 24 -67.45937 1.00000 -67.45937 1.00000
+ 25 -67.45063 1.00000 -67.45063 1.00000
+ 26 -67.45062 1.00000 -67.45062 1.00000
+ 27 -67.41751 1.00000 -67.41751 1.00000
+ 28 -67.41745 1.00000 -67.41745 1.00000
+ 29 -67.40791 1.00000 -67.40791 1.00000
+ 30 -67.40781 1.00000 -67.40781 1.00000
+ 31 -67.40616 1.00000 -67.40616 1.00000
+ 32 -67.40576 1.00000 -67.40576 1.00000
+ 33 -67.40299 1.00000 -67.40299 1.00000
+ 34 -67.40255 1.00000 -67.40255 1.00000
+ 35 -67.40098 1.00000 -67.40098 1.00000
+ 36 -67.40064 1.00000 -67.40064 1.00000
+ 37 -67.39717 1.00000 -67.39717 1.00000
+ 38 -67.39716 1.00000 -67.39716 1.00000
+ 39 -67.39486 1.00000 -67.39486 1.00000
+ 40 -67.39470 1.00000 -67.39470 1.00000
+ 41 -67.27228 1.00000 -67.27228 1.00000
+ 42 -67.27227 1.00000 -67.27227 1.00000
+ 43 -67.27226 1.00000 -67.27226 1.00000
+ 44 -67.27224 1.00000 -67.27224 1.00000
+ 45 -67.26033 1.00000 -67.26033 1.00000
+ 46 -67.26033 1.00000 -67.26033 1.00000
+ 47 -34.33875 1.00000 -34.33875 1.00000
+ 48 -34.32671 1.00000 -34.32671 1.00000
+ 49 -34.32496 1.00000 -34.32496 1.00000
+ 50 -34.32262 1.00000 -34.32262 1.00000
+ 51 -34.31858 1.00000 -34.31858 1.00000
+ 52 -34.31837 1.00000 -34.31837 1.00000
+ 53 -34.31590 1.00000 -34.31590 1.00000
+ 54 -34.31368 1.00000 -34.31368 1.00000
+ 55 -34.31297 1.00000 -34.31297 1.00000
+ 56 -34.31142 1.00000 -34.31142 1.00000
+ 57 -34.31104 1.00000 -34.31104 1.00000
+ 58 -34.30918 1.00000 -34.30918 1.00000
+ 59 -34.30621 1.00000 -34.30621 1.00000
+ 60 -34.30472 1.00000 -34.30472 1.00000
+ 61 -34.30408 1.00000 -34.30408 1.00000
+ 62 -34.30238 1.00000 -34.30238 1.00000
+ 63 -34.30153 1.00000 -34.30153 1.00000
+ 64 -34.30033 1.00000 -34.30033 1.00000
+ 65 -34.30025 1.00000 -34.30025 1.00000
+ 66 -34.29550 1.00000 -34.29550 1.00000
+ 67 -34.29538 1.00000 -34.29538 1.00000
+ 68 -34.29346 1.00000 -34.29346 1.00000
+ 69 -34.29290 1.00000 -34.29290 1.00000
+ 70 -34.29196 1.00000 -34.29196 1.00000
+ 71 -34.29167 1.00000 -34.29167 1.00000
+ 72 -34.29091 1.00000 -34.29091 1.00000
+ 73 -34.29015 1.00000 -34.29015 1.00000
+ 74 -34.28980 1.00000 -34.28980 1.00000
+ 75 -34.28939 1.00000 -34.28939 1.00000
+ 76 -34.28673 1.00000 -34.28673 1.00000
+ 77 -34.28671 1.00000 -34.28671 1.00000
+ 78 -34.28589 1.00000 -34.28589 1.00000
+ 79 -34.28486 1.00000 -34.28486 1.00000
+ 80 -34.28451 1.00000 -34.28451 1.00000
+ 81 -34.28368 1.00000 -34.28368 1.00000
+ 82 -34.28353 1.00000 -34.28353 1.00000
+ 83 -34.28071 1.00000 -34.28071 1.00000
+ 84 -34.27954 1.00000 -34.27954 1.00000
+ 85 -34.27923 1.00000 -34.27923 1.00000
+ 86 -34.27866 1.00000 -34.27866 1.00000
+ 87 -34.27758 1.00000 -34.27758 1.00000
+ 88 -34.27701 1.00000 -34.27701 1.00000
+ 89 -34.27685 1.00000 -34.27685 1.00000
+ 90 -34.27619 1.00000 -34.27619 1.00000
+ 91 -34.27488 1.00000 -34.27488 1.00000
+ 92 -34.27467 1.00000 -34.27467 1.00000
+ 93 -34.27441 1.00000 -34.27441 1.00000
+ 94 -34.27388 1.00000 -34.27388 1.00000
+ 95 -34.27296 1.00000 -34.27296 1.00000
+ 96 -34.27244 1.00000 -34.27244 1.00000
+ 97 -34.27173 1.00000 -34.27173 1.00000
+ 98 -34.27156 1.00000 -34.27156 1.00000
+ 99 -34.27142 1.00000 -34.27142 1.00000
+ 100 -34.27040 1.00000 -34.27040 1.00000
+ 101 -34.27032 1.00000 -34.27032 1.00000
+ 102 -34.26946 1.00000 -34.26946 1.00000
+ 103 -34.26671 1.00000 -34.26671 1.00000
+ 104 -34.26667 1.00000 -34.26667 1.00000
+ 105 -34.26401 1.00000 -34.26401 1.00000
+ 106 -34.26251 1.00000 -34.26251 1.00000
+ 107 -34.26222 1.00000 -34.26222 1.00000
+ 108 -34.26095 1.00000 -34.26095 1.00000
+ 109 -34.25992 1.00000 -34.25992 1.00000
+ 110 -34.25963 1.00000 -34.25963 1.00000
+ 111 -34.25880 1.00000 -34.25880 1.00000
+ 112 -34.25873 1.00000 -34.25873 1.00000
+ 113 -34.25860 1.00000 -34.25860 1.00000
+ 114 -34.25597 1.00000 -34.25597 1.00000
+ 115 -34.25237 1.00000 -34.25237 1.00000
+ 116 -34.25037 1.00000 -34.25037 1.00000
+ 117 -34.24841 1.00000 -34.24841 1.00000
+ 118 -34.24710 1.00000 -34.24710 1.00000
+ 119 -34.23235 1.00000 -34.23235 1.00000
+ 120 -34.23071 1.00000 -34.23071 1.00000
+ 121 -34.22849 1.00000 -34.22849 1.00000
+ 122 -34.22552 1.00000 -34.22552 1.00000
+ 123 -34.22425 1.00000 -34.22425 1.00000
+ 124 -34.22289 1.00000 -34.22289 1.00000
+ 125 -34.22186 1.00000 -34.22186 1.00000
+ 126 -34.22179 1.00000 -34.22179 1.00000
+ 127 -34.21893 1.00000 -34.21893 1.00000
+ 128 -34.21836 1.00000 -34.21836 1.00000
+ 129 -34.21826 1.00000 -34.21826 1.00000
+ 130 -34.21346 1.00000 -34.21346 1.00000
+ 131 -34.20980 1.00000 -34.20980 1.00000
+ 132 -34.20414 1.00000 -34.20414 1.00000
+ 133 -34.20380 1.00000 -34.20380 1.00000
+ 134 -34.20063 1.00000 -34.20063 1.00000
+ 135 -34.19772 1.00000 -34.19772 1.00000
+ 136 -34.19658 1.00000 -34.19658 1.00000
+ 137 -34.19536 1.00000 -34.19536 1.00000
+ 138 -34.19339 1.00000 -34.19339 1.00000
+ 139 -34.19291 1.00000 -34.19291 1.00000
+ 140 -34.19026 1.00000 -34.19026 1.00000
+ 141 -34.18993 1.00000 -34.18993 1.00000
+ 142 -34.18667 1.00000 -34.18667 1.00000
+ 143 -34.18516 1.00000 -34.18516 1.00000
+ 144 -34.17801 1.00000 -34.17801 1.00000
+ 145 -34.17799 1.00000 -34.17799 1.00000
+ 146 -34.17741 1.00000 -34.17741 1.00000
+ 147 -34.17650 1.00000 -34.17650 1.00000
+ 148 -34.17445 1.00000 -34.17445 1.00000
+ 149 -34.17425 1.00000 -34.17425 1.00000
+ 150 -34.17182 1.00000 -34.17182 1.00000
+ 151 -34.17143 1.00000 -34.17143 1.00000
+ 152 -34.16957 1.00000 -34.16957 1.00000
+ 153 -34.16925 1.00000 -34.16925 1.00000
+ 154 -34.16824 1.00000 -34.16824 1.00000
+ 155 -34.16814 1.00000 -34.16814 1.00000
+ 156 -34.16770 1.00000 -34.16770 1.00000
+ 157 -34.16658 1.00000 -34.16658 1.00000
+ 158 -34.16492 1.00000 -34.16492 1.00000
+ 159 -34.16461 1.00000 -34.16461 1.00000
+ 160 -34.16379 1.00000 -34.16379 1.00000
+ 161 -34.16193 1.00000 -34.16193 1.00000
+ 162 -34.16161 1.00000 -34.16161 1.00000
+ 163 -34.15985 1.00000 -34.15985 1.00000
+ 164 -34.15578 1.00000 -34.15578 1.00000
+ 165 -34.15291 1.00000 -34.15291 1.00000
+ 166 -34.15271 1.00000 -34.15271 1.00000
+ 167 -34.15258 1.00000 -34.15258 1.00000
+ 168 -34.15175 1.00000 -34.15175 1.00000
+ 169 -34.15162 1.00000 -34.15162 1.00000
+ 170 -34.05596 1.00000 -34.05596 1.00000
+ 171 -34.05475 1.00000 -34.05475 1.00000
+ 172 -34.05473 1.00000 -34.05473 1.00000
+ 173 -34.05406 1.00000 -34.05406 1.00000
+ 174 -34.05395 1.00000 -34.05395 1.00000
+ 175 -34.05379 1.00000 -34.05379 1.00000
+ 176 -34.05341 1.00000 -34.05341 1.00000
+ 177 -34.05339 1.00000 -34.05339 1.00000
+ 178 -34.04379 1.00000 -34.04379 1.00000
+ 179 -34.04254 1.00000 -34.04254 1.00000
+ 180 -34.04240 1.00000 -34.04240 1.00000
+ 181 -34.04189 1.00000 -34.04189 1.00000
+ 182 -34.03647 1.00000 -34.03647 1.00000
+ 183 -34.03503 1.00000 -34.03503 1.00000
+ 184 -34.03451 1.00000 -34.03451 1.00000
+ 185 -34.03385 1.00000 -34.03385 1.00000
+ 186 -34.02272 1.00000 -34.02272 1.00000
+ 187 -34.02264 1.00000 -34.02264 1.00000
+ 188 -12.70272 1.00000 -12.70272 1.00000
+ 189 -12.11940 1.00000 -12.11940 1.00000
+ 190 -12.10648 1.00000 -12.10648 1.00000
+ 191 -12.04775 1.00000 -12.04775 1.00000
+ 192 -12.02337 1.00000 -12.02337 1.00000
+ 193 -11.99988 1.00000 -11.99988 1.00000
+ 194 -11.98840 1.00000 -11.98840 1.00000
+ 195 -11.95692 1.00000 -11.95692 1.00000
+ 196 -11.91803 1.00000 -11.91803 1.00000
+ 197 -11.86149 1.00000 -11.86149 1.00000
+ 198 -11.83006 1.00000 -11.83006 1.00000
+ 199 -11.82598 1.00000 -11.82598 1.00000
+ 200 -11.73595 1.00000 -11.73595 1.00000
+ 201 -11.63687 1.00000 -11.63687 1.00000
+ 202 -11.62280 1.00000 -11.62280 1.00000
+ 203 -11.61294 1.00000 -11.61294 1.00000
+ 204 -11.56593 1.00000 -11.56593 1.00000
+ 205 -11.48361 1.00000 -11.48361 1.00000
+ 206 -11.45474 1.00000 -11.45474 1.00000
+ 207 -11.43851 1.00000 -11.43851 1.00000
+ 208 -11.41628 1.00000 -11.41628 1.00000
+ 209 -11.40412 1.00000 -11.40412 1.00000
+ 210 -11.40278 1.00000 -11.40278 1.00000
+ 211 -11.40003 1.00000 -11.40003 1.00000
+ 212 -11.37154 1.00000 -11.37154 1.00000
+ 213 -11.33512 1.00000 -11.33512 1.00000
+ 214 -11.31269 1.00000 -11.31269 1.00000
+ 215 -11.31187 1.00000 -11.31187 1.00000
+ 216 -11.30026 1.00000 -11.30026 1.00000
+ 217 -11.29609 1.00000 -11.29609 1.00000
+ 218 -11.28770 1.00000 -11.28770 1.00000
+ 219 -11.27228 1.00000 -11.27228 1.00000
+ 220 -11.26969 1.00000 -11.26969 1.00000
+ 221 -11.25955 1.00000 -11.25955 1.00000
+ 222 -11.24643 1.00000 -11.24643 1.00000
+ 223 -11.24417 1.00000 -11.24417 1.00000
+ 224 -11.22912 1.00000 -11.22912 1.00000
+ 225 -11.22756 1.00000 -11.22756 1.00000
+ 226 -11.20706 1.00000 -11.20706 1.00000
+ 227 -11.20348 1.00000 -11.20348 1.00000
+ 228 -11.19062 1.00000 -11.19062 1.00000
+ 229 -11.18112 1.00000 -11.18112 1.00000
+ 230 -11.11361 1.00000 -11.11361 1.00000
+ 231 -11.00191 1.00000 -11.00191 1.00000
+ 232 -10.98141 1.00000 -10.98141 1.00000
+ 233 -10.96048 1.00000 -10.96048 1.00000
+ 234 -10.94037 1.00000 -10.94037 1.00000
+ 235 -10.93318 1.00000 -10.93318 1.00000
+ 236 0.17528 1.00000 0.17528 1.00000
+ 237 0.17588 1.00000 0.17588 1.00000
+ 238 0.17647 1.00000 0.17647 1.00000
+ 239 0.27802 1.00000 0.27802 1.00000
+ 240 0.72536 1.00000 0.72536 1.00000
+ 241 0.72972 1.00000 0.72972 1.00000
+ 242 0.72974 1.00000 0.72974 1.00000
+ 243 0.99996 1.00000 0.99996 1.00000
+ 244 1.00045 1.00000 1.00045 1.00000
+ 245 1.01192 1.00000 1.01192 1.00000
+ 246 1.01227 1.00000 1.01227 1.00000
+ 247 1.05723 1.00000 1.05723 1.00000
+ 248 1.09886 1.00000 1.09886 1.00000
+ 249 1.18864 1.00000 1.18864 1.00000
+ 250 1.20727 1.00000 1.20727 1.00000
+ 251 1.20800 1.00000 1.20800 1.00000
+ 252 1.23560 1.00000 1.23560 1.00000
+ 253 1.25666 1.00000 1.25666 1.00000
+ 254 1.26688 1.00000 1.26688 1.00000
+ 255 1.27378 1.00000 1.27378 1.00000
+ 256 1.28952 1.00000 1.28952 1.00000
+ 257 1.29475 1.00000 1.29475 1.00000
+ 258 1.31445 1.00000 1.31445 1.00000
+ 259 1.32768 1.00000 1.32768 1.00000
+ 260 1.36531 1.00000 1.36531 1.00000
+ 261 1.38144 1.00000 1.38144 1.00000
+ 262 1.38267 1.00000 1.38267 1.00000
+ 263 1.39289 1.00000 1.39289 1.00000
+ 264 1.41491 1.00000 1.41491 1.00000
+ 265 1.49428 1.00000 1.49428 1.00000
+ 266 1.51769 1.00000 1.51769 1.00000
+ 267 1.54078 1.00000 1.54078 1.00000
+ 268 1.55142 1.00000 1.55142 1.00000
+ 269 1.58787 1.00000 1.58787 1.00000
+ 270 1.70197 1.00000 1.70197 1.00000
+ 271 1.74313 1.00000 1.74313 1.00000
+ 272 1.78041 1.00000 1.78041 1.00000
+ 273 1.78842 1.00000 1.78842 1.00000
+ 274 1.80903 1.00000 1.80903 1.00000
+ 275 1.88569 1.00000 1.88569 1.00000
+ 276 1.93167 1.00000 1.93167 1.00000
+ 277 2.04790 1.00000 2.04790 1.00000
+ 278 2.05906 1.00000 2.05906 1.00000
+ 279 2.08686 1.00000 2.08686 1.00000
+ 280 2.10008 1.00000 2.10008 1.00000
+ 281 2.14112 1.00000 2.14112 1.00000
+ 282 2.15702 1.00000 2.15702 1.00000
+ 283 2.19970 1.00000 2.19970 1.00000
+ 284 2.21733 1.00000 2.21733 1.00000
+ 285 2.21741 1.00000 2.21741 1.00000
+ 286 2.24861 1.00000 2.24861 1.00000
+ 287 2.26876 1.00000 2.26876 1.00000
+ 288 2.35737 1.00000 2.35737 1.00000
+ 289 2.39475 1.00000 2.39475 1.00000
+ 290 2.42277 1.00000 2.42277 1.00000
+ 291 2.50404 1.00000 2.50404 1.00000
+ 292 2.56619 1.00000 2.56619 1.00000
+ 293 2.57218 1.00000 2.57218 1.00000
+ 294 2.61497 1.00000 2.61497 1.00000
+ 295 2.62983 1.00000 2.62983 1.00000
+ 296 2.76116 1.00000 2.76116 1.00000
+ 297 2.88121 1.00000 2.88121 1.00000
+ 298 2.97355 1.00000 2.97355 1.00000
+ 299 2.97435 1.00000 2.97435 1.00000
+ 300 2.99613 1.00000 2.99613 1.00000
+ 301 2.99788 1.00000 2.99788 1.00000
+ 302 2.99850 1.00000 2.99850 1.00000
+ 303 3.00704 1.00000 3.00704 1.00000
+ 304 3.03914 1.00000 3.03914 1.00000
+ 305 3.14849 1.00000 3.14849 1.00000
+ 306 3.15159 1.00000 3.15159 1.00000
+ 307 3.49227 1.00000 3.49227 1.00000
+ 308 3.49684 1.00000 3.49684 1.00000
+ 309 3.52139 1.00000 3.52139 1.00000
+ 310 3.52909 1.00000 3.52909 1.00000
+ 311 3.54719 1.00000 3.54719 1.00000
+ 312 3.54789 1.00000 3.54789 1.00000
+ 313 3.56108 1.00000 3.56108 1.00000
+ 314 3.57683 1.00000 3.57683 1.00000
+ 315 3.57875 1.00000 3.57875 1.00000
+ 316 3.58363 1.00000 3.58363 1.00000
+ 317 3.60476 1.00000 3.60476 1.00000
+ 318 3.66195 1.00000 3.66195 1.00000
+ 319 3.66931 1.00000 3.66931 1.00000
+ 320 3.67373 1.00000 3.67373 1.00000
+ 321 3.67847 1.00000 3.67847 1.00000
+ 322 3.69973 1.00000 3.69973 1.00000
+ 323 3.70346 1.00000 3.70346 1.00000
+ 324 3.72879 1.00000 3.72879 1.00000
+ 325 3.75261 1.00000 3.75261 1.00000
+ 326 3.78012 1.00000 3.78012 1.00000
+ 327 3.78078 1.00000 3.78078 1.00000
+ 328 3.79166 1.00000 3.79166 1.00000
+ 329 3.83450 0.99999 3.83450 0.99999
+ 330 3.83832 0.99999 3.83832 0.99999
+ 331 3.85796 0.99999 3.85796 0.99999
+ 332 3.86014 0.99999 3.86014 0.99999
+ 333 3.86564 0.99999 3.86564 0.99999
+ 334 3.86707 0.99999 3.86707 0.99999
+ 335 3.88025 0.99999 3.88025 0.99999
+ 336 3.88757 0.99999 3.88757 0.99999
+ 337 3.91826 0.99999 3.91826 0.99999
+ 338 3.91885 0.99999 3.91885 0.99999
+ 339 3.94191 0.99998 3.94191 0.99998
+ 340 3.96401 0.99998 3.96401 0.99998
+ 341 3.97144 0.99998 3.97144 0.99998
+ 342 3.97704 0.99998 3.97704 0.99998
+ 343 3.99993 0.99997 3.99993 0.99997
+ 344 4.00292 0.99997 4.00292 0.99997
+ 345 4.03643 0.99996 4.03643 0.99996
+ 346 4.04410 0.99995 4.04410 0.99995
+ 347 4.04917 0.99995 4.04917 0.99995
+ 348 4.06463 0.99994 4.06463 0.99994
+ 349 4.11173 0.99991 4.11173 0.99991
+ 350 4.11270 0.99991 4.11270 0.99991
+ 351 4.11354 0.99991 4.11354 0.99991
+ 352 4.15407 0.99986 4.15407 0.99986
+ 353 4.15563 0.99986 4.15563 0.99986
+ 354 4.16171 0.99985 4.16171 0.99985
+ 355 4.16566 0.99984 4.16566 0.99984
+ 356 4.18245 0.99981 4.18245 0.99981
+ 357 4.18829 0.99980 4.18829 0.99980
+ 358 4.20754 0.99976 4.20754 0.99976
+ 359 4.22786 0.99970 4.22786 0.99970
+ 360 4.23895 0.99967 4.23895 0.99967
+ 361 4.24132 0.99966 4.24132 0.99966
+ 362 4.25030 0.99963 4.25030 0.99963
+ 363 4.25880 0.99959 4.25880 0.99959
+ 364 4.32686 0.99920 4.32686 0.99920
+ 365 4.34587 0.99903 4.34587 0.99903
+ 366 4.40164 0.99831 4.40164 0.99831
+ 367 4.43685 0.99760 4.43685 0.99760
+ 368 4.44766 0.99732 4.44766 0.99732
+ 369 4.48582 0.99609 4.48582 0.99609
+ 370 4.52829 0.99403 4.52829 0.99403
+ 371 4.56179 0.99167 4.56179 0.99167
+ 372 4.56742 0.99119 4.56742 0.99119
+ 373 4.58115 0.98991 4.58115 0.98991
+ 374 4.60055 0.98778 4.60055 0.98778
+ 375 4.78687 0.92615 4.78687 0.92615
+ 376 4.83940 0.88118 4.83940 0.88118
+ 377 4.92676 0.75585 4.92676 0.75585
+ 378 4.92733 0.75479 4.92733 0.75479
+ 379 4.93328 0.74363 4.93328 0.74363
+ 380 9.70446 0.00000 9.70446 0.00000
+ 381 12.10940 0.00000 12.10940 0.00000
+ 382 12.13162 0.00000 12.13162 0.00000
+ 383 12.71668 0.00000 12.71668 0.00000
+ 384 12.72068 0.00000 12.72068 0.00000
+ 385 12.82829 0.00000 12.82829 0.00000
+ 386 12.84176 0.00000 12.84176 0.00000
+ 387 12.84810 0.00000 12.84810 0.00000
+ 388 12.85424 0.00000 12.85424 0.00000
+ 389 12.92997 0.00000 12.92997 0.00000
+ 390 12.94171 0.00000 12.94171 0.00000
+ 391 12.96978 0.00000 12.96978 0.00000
+ 392 13.02343 0.00000 13.02343 0.00000
+ 393 13.30312 0.00000 13.30312 0.00000
+ 394 13.34247 0.00000 13.34247 0.00000
+ 395 13.37564 0.00000 13.37564 0.00000
+ 396 13.46674 0.00000 13.46674 0.00000
+ 397 14.11023 0.00000 14.11023 0.00000
+ 398 14.13875 0.00000 14.13875 0.00000
+ 399 14.14154 0.00000 14.14154 0.00000
+ 400 14.16300 0.00000 14.16300 0.00000
+ 401 14.17782 0.00000 14.17782 0.00000
+ 402 14.18431 0.00000 14.18431 0.00000
+ 403 14.26282 0.00000 14.26282 0.00000
+ 404 14.73257 0.00000 14.73257 0.00000
+ 405 14.74821 0.00000 14.74821 0.00000
+ 406 14.75658 0.00000 14.75658 0.00000
+ 407 14.78608 0.00000 14.78608 0.00000
+ 408 14.78877 0.00000 14.78877 0.00000
+ 409 14.80463 0.00000 14.80463 0.00000
+ 410 14.99363 0.00000 14.99363 0.00000
+ 411 15.00458 0.00000 15.00458 0.00000
+ 412 15.08403 0.00000 15.08403 0.00000
+ 413 15.10044 0.00000 15.10044 0.00000
+ 414 15.11382 0.00000 15.11382 0.00000
+ 415 15.14448 0.00000 15.14448 0.00000
+ 416 15.15625 0.00000 15.15625 0.00000
+ 417 15.38356 0.00000 15.38356 0.00000
+ 418 15.41609 0.00000 15.41609 0.00000
+ 419 15.47354 0.00000 15.47354 0.00000
+ 420 15.49254 0.00000 15.49254 0.00000
+ 421 15.50139 0.00000 15.50139 0.00000
+ 422 15.53663 0.00000 15.53663 0.00000
+ 423 15.55737 0.00000 15.55737 0.00000
+ 424 15.60148 0.00000 15.60148 0.00000
+ 425 15.60396 0.00000 15.60396 0.00000
+ 426 15.65735 0.00000 15.65735 0.00000
+ 427 15.67054 0.00000 15.67054 0.00000
+ 428 15.69858 0.00000 15.69858 0.00000
+ 429 15.70863 0.00000 15.70863 0.00000
+ 430 15.73753 0.00000 15.73753 0.00000
+ 431 16.11991 0.00000 16.11991 0.00000
+ 432 16.13525 0.00000 16.13525 0.00000
+ 433 16.17840 0.00000 16.17840 0.00000
+ 434 16.20148 0.00000 16.20148 0.00000
+ 435 16.24281 0.00000 16.24281 0.00000
+ 436 16.25510 0.00000 16.25510 0.00000
+ 437 16.29022 0.00000 16.29022 0.00000
+ 438 16.30925 0.00000 16.30925 0.00000
+ 439 16.54942 0.00000 16.54942 0.00000
+ 440 16.55786 0.00000 16.55786 0.00000
+ 441 16.59054 0.00000 16.59054 0.00000
+ 442 16.60434 0.00000 16.60434 0.00000
+ 443 16.62117 0.00000 16.62117 0.00000
+ 444 16.63727 0.00000 16.63727 0.00000
+ 445 16.67471 0.00000 16.67471 0.00000
+ 446 16.68656 0.00000 16.68656 0.00000
+ 447 16.69324 0.00000 16.69324 0.00000
+ 448 16.70419 0.00000 16.70419 0.00000
+ 449 16.74463 0.00000 16.74463 0.00000
+ 450 16.75355 0.00000 16.75355 0.00000
+ 451 16.81069 0.00000 16.81069 0.00000
+ 452 16.82300 0.00000 16.82300 0.00000
+ 453 17.03939 0.00000 17.03939 0.00000
+ 454 17.04837 0.00000 17.04837 0.00000
+ 455 17.06904 0.00000 17.06904 0.00000
+ 456 17.07338 0.00000 17.07338 0.00000
+ 457 17.12914 0.00000 17.12914 0.00000
+ 458 17.26544 0.00000 17.26544 0.00000
+
+Fermi level: 5.03977
+
+Gap: 4.771 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.03178 0.09974 -0.03215
+ 1 Mg 0.10887 0.01840 -0.06010
+ 2 Mg 0.06780 -0.08291 -0.02282
+ 3 Mg -0.03091 -0.00522 0.01706
+ 4 Mg 0.04200 -0.00644 -0.02610
+ 5 Mg -0.00311 -0.02785 0.04351
+ 6 Mg -0.10198 0.01930 -0.05120
+ 7 Mg -0.00125 -0.00021 0.00069
+ 8 Mg 0.00000 0.00000 -0.00000
+ 9 Mg -0.15041 -0.09228 -0.02645
+ 10 Mg -0.04465 0.01978 -0.01714
+ 11 Mg -0.02249 0.04528 0.02072
+ 12 Mg 0.00775 0.00131 -0.00428
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg -0.07337 0.13557 -0.09139
+ 15 Mg -0.04593 -0.00677 -0.03015
+ 16 Mg -0.07670 0.05390 0.15183
+ 17 Mg 0.00370 0.03716 -0.10954
+ 18 Mg 0.00000 0.00000 -0.00000
+ 19 Mg -0.00370 -0.03716 0.10954
+ 20 Mg -0.02924 -0.06307 -0.07227
+ 21 Mg 0.00028 -0.00094 0.05535
+ 22 Mg 0.04098 0.02047 -0.01971
+ 23 Mg 0.01692 0.05194 -0.00103
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.01692 -0.05194 0.00103
+ 26 Mg -0.04098 -0.02047 0.01971
+ 27 Mg -0.00028 0.00094 -0.05535
+ 28 Mg 0.02924 0.06307 0.07227
+ 29 Mg 0.00125 0.00021 -0.00069
+ 30 Mg 0.10198 -0.01930 0.05120
+ 31 Mg 0.07670 -0.05390 -0.15183
+ 32 Mg 0.04593 0.00677 0.03015
+ 33 Mg 0.07337 -0.13557 0.09139
+ 34 Mg -0.00775 -0.00131 0.00428
+ 35 Mg 0.02249 -0.04528 -0.02072
+ 36 Mg 0.00000 -0.00000 -0.00000
+ 37 Mg 0.04465 -0.01978 0.01714
+ 38 Mg 0.15041 0.09228 0.02645
+ 39 Mg -0.10887 -0.01840 0.06010
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00311 0.02785 -0.04351
+ 42 Mg -0.04200 0.00644 0.02610
+ 43 Mg 0.03091 0.00522 -0.01706
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.06780 0.08291 0.02282
+ 46 Mg -0.03178 -0.09974 0.03215
+ 47 O -0.02313 0.01210 -0.02531
+ 48 O 0.02390 0.00531 -0.03116
+ 49 O -0.00852 -0.01286 -0.01053
+ 50 O -0.00050 0.00583 -0.00063
+ 51 O -0.02390 -0.00531 0.03116
+ 52 O -0.01881 -0.00783 0.03930
+ 53 O 0.02313 -0.01210 0.02531
+ 54 O 0.05565 0.06252 -0.07911
+ 55 O -0.04393 -0.00278 -0.00466
+ 56 O 0.00050 -0.00583 0.00063
+ 57 O 0.01070 0.01020 -0.02465
+ 58 O 0.00852 0.01286 0.01053
+ 59 O -0.02239 0.01509 0.00986
+ 60 O 0.02834 -0.00360 0.00309
+ 61 O -0.06220 -0.00584 -0.11446
+ 62 O -0.01384 -0.00287 -0.00022
+ 63 O 0.10918 -0.03465 -0.01189
+ 64 O 0.01246 -0.01390 0.03120
+ 65 O 0.00256 -0.00751 0.00234
+ 66 O -0.00746 -0.00073 0.01199
+ 67 O 0.00616 -0.01142 0.00766
+ 68 O 0.00867 -0.03376 0.00637
+ 69 O -0.01554 -0.02150 0.01107
+ 70 O 0.00120 0.01162 0.01457
+ 71 O -0.00265 -0.11339 -0.03952
+ 72 O -0.00950 0.03362 -0.00591
+ 73 O 0.03910 0.00534 -0.00362
+ 74 O 0.00746 0.00073 -0.01199
+ 75 O -0.00256 0.00751 -0.00234
+ 76 O -0.10918 0.03465 0.01189
+ 77 O 0.01384 0.00287 0.00022
+ 78 O 0.06220 0.00584 0.11446
+ 79 O 0.00175 -0.00562 -0.00006
+ 80 O 0.00950 -0.03362 0.00591
+ 81 O 0.00265 0.11339 0.03952
+ 82 O 0.01554 0.02150 -0.01107
+ 83 O -0.00867 0.03376 -0.00637
+ 84 O -0.00616 0.01142 -0.00766
+ 85 O 0.04393 0.00278 0.00466
+ 86 O -0.05565 -0.06252 0.07911
+ 87 O -0.03910 -0.00534 0.00362
+ 88 O 0.01881 0.00783 -0.03930
+ 89 O -0.02834 0.00360 -0.00309
+ 90 O 0.02239 -0.01509 -0.00986
+ 91 O -0.00175 0.00562 0.00006
+ 92 O -0.01070 -0.01020 0.02465
+ 93 O -0.01246 0.01390 -0.03120
+ 94 O -0.00120 -0.01162 -0.01457
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.304125 0.073748 7.816205 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.633233 -2.181579 7.125006 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.181410 5.268828 7.817733 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434727 2.892387 7.094862 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.865122 0.141869 7.795397 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715431 0.572380 6.386819 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.634832 -2.180740 7.125373 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000030 -1.736476 5.671307 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.023846 5.194530 7.794105 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.576993 5.647991 6.380250 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.712567 2.902949 7.092236 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855861 3.328295 5.671193 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.412746 0.601443 6.366077 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.851281 1.011275 4.954837 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.724614 1.455850 3.568563 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.135872 -1.757987 5.744668 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000708 -0.846735 2.762317 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.591054 5.694007 6.436919 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003437 6.079122 4.970739 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.562284 6.517182 3.538951 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.280614 3.337028 5.674539 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856227 4.187723 2.832445 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.986671 1.007569 4.968034 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420950 1.445628 3.536245 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.833333 1.830744 2.070066 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136550 -0.868246 2.835678 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.501748 -0.423982 1.381611 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.149001 6.068901 4.938422 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.573106 6.513476 3.552147 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.011641 6.923308 2.140908 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280247 4.196456 2.835792 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.711820 4.621802 1.414749 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.001379 1.876759 2.126735 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.448233 2.330221 0.712880 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.769813 -0.423143 1.381979 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139818 6.952371 2.120166 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.559265 7.382882 0.711587 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.859114 4.632364 1.412122 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.605796 2.255923 0.689251 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.728511 7.451003 0.690780 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.281706 -0.141492 4.599441 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.280897 7.671597 3.889983 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420527 4.912833 4.600861 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136929 2.606322 3.898484 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.856510 -0.146846 4.617001 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839625 0.288506 3.195014 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.857319 7.666243 3.907544 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.847343 8.103168 2.481922 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.271626 8.535562 1.068419 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712542 4.918429 4.608500 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.991640 5.352328 3.189190 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.003860 2.611917 3.906124 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.696641 3.047704 2.483927 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.136369 3.474573 1.064991 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.710848 0.289592 3.187737 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.913376 0.767685 1.883749 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.847359 1.157583 0.355309 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.720666 8.102002 2.484361 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.801592 8.435955 1.130952 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.602450 6.294713 8.133272 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856394 5.353139 3.190348 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.717279 5.778756 1.776049 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.988554 6.211440 0.358553 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570406 3.045743 2.489256 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000336 3.471622 1.062354 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560221 1.309651 8.156028 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.288728 0.722858 1.776560 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.821937 1.230038 0.373713 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.225978 -0.911204 7.376033 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.422973 6.367168 8.151675 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.337763 6.757066 6.623236 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.713539 7.235159 5.319248 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425422 5.786904 1.772075 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.864166 6.215100 0.350956 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424723 4.053128 7.444631 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.564167 1.313310 8.148432 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141666 1.745995 6.730936 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567993 2.171611 5.316637 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.847239 -1.010811 7.438566 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422956 -0.578417 6.025062 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.864341 6.801893 6.730424 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.415238 7.236245 5.311971 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.711983 4.050178 7.441994 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.272254 4.477047 6.023057 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001036 1.737847 6.734910 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567253 2.172423 5.317795 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703721 -0.577251 6.022624 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853980 4.479008 6.017729 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:26:45 -484.098816 -3.15 -0.0000
+iter: 2 16:26:51 -484.092534 -4.18 -3.17 -0.0000
+iter: 3 16:26:57 -484.088362c -4.37 -3.30 -0.0000
+iter: 4 16:27:03 -484.087631c -4.96 -3.52 -0.0000
+iter: 5 16:27:09 -484.087334c -4.68 -3.71 -0.0000
+iter: 6 16:27:15 -484.087374c -5.77 -4.08c -0.0000
+iter: 7 16:27:21 -484.087321c -6.51 -4.13c -0.0000
+iter: 8 16:27:27 -484.087324c -7.15 -4.30c -0.0000
+iter: 9 16:27:33 -484.087287c -6.90 -4.39c -0.0000
+iter: 10 16:27:39 -484.087289c -6.91 -4.70c -0.0000
+iter: 11 16:27:45 -484.087292c -7.77c -4.83c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +215.209599
+Potential: -35.957343
+External: +0.000000
+XC: -655.739556
+Entropy (-ST): -0.538504
+Local: -7.330739
+SIC: +0.000000
+--------------------------
+Free energy: -484.356543
+Extrapolated: -484.087292
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.53200 1.00000 -67.53200 1.00000
+ 1 -67.53127 1.00000 -67.53127 1.00000
+ 2 -67.52693 1.00000 -67.52693 1.00000
+ 3 -67.52638 1.00000 -67.52638 1.00000
+ 4 -67.52436 1.00000 -67.52436 1.00000
+ 5 -67.52433 1.00000 -67.52433 1.00000
+ 6 -67.52279 1.00000 -67.52279 1.00000
+ 7 -67.52262 1.00000 -67.52262 1.00000
+ 8 -67.52233 1.00000 -67.52233 1.00000
+ 9 -67.52231 1.00000 -67.52231 1.00000
+ 10 -67.52076 1.00000 -67.52076 1.00000
+ 11 -67.52067 1.00000 -67.52067 1.00000
+ 12 -67.51159 1.00000 -67.51159 1.00000
+ 13 -67.51153 1.00000 -67.51153 1.00000
+ 14 -67.51067 1.00000 -67.51067 1.00000
+ 15 -67.51065 1.00000 -67.51065 1.00000
+ 16 -67.51055 1.00000 -67.51055 1.00000
+ 17 -67.50994 1.00000 -67.50994 1.00000
+ 18 -67.50910 1.00000 -67.50910 1.00000
+ 19 -67.50909 1.00000 -67.50909 1.00000
+ 20 -67.50824 1.00000 -67.50824 1.00000
+ 21 -67.50823 1.00000 -67.50823 1.00000
+ 22 -67.49085 1.00000 -67.49085 1.00000
+ 23 -67.49082 1.00000 -67.49082 1.00000
+ 24 -67.45949 1.00000 -67.45949 1.00000
+ 25 -67.44198 1.00000 -67.44198 1.00000
+ 26 -67.44198 1.00000 -67.44198 1.00000
+ 27 -67.40066 1.00000 -67.40066 1.00000
+ 28 -67.40063 1.00000 -67.40063 1.00000
+ 29 -67.39263 1.00000 -67.39263 1.00000
+ 30 -67.39260 1.00000 -67.39260 1.00000
+ 31 -67.38690 1.00000 -67.38690 1.00000
+ 32 -67.38686 1.00000 -67.38686 1.00000
+ 33 -67.38507 1.00000 -67.38507 1.00000
+ 34 -67.38472 1.00000 -67.38472 1.00000
+ 35 -67.38378 1.00000 -67.38378 1.00000
+ 36 -67.38359 1.00000 -67.38359 1.00000
+ 37 -67.38171 1.00000 -67.38171 1.00000
+ 38 -67.38169 1.00000 -67.38169 1.00000
+ 39 -67.37307 1.00000 -67.37307 1.00000
+ 40 -67.37299 1.00000 -67.37299 1.00000
+ 41 -67.26923 1.00000 -67.26923 1.00000
+ 42 -67.26921 1.00000 -67.26921 1.00000
+ 43 -67.26921 1.00000 -67.26921 1.00000
+ 44 -67.26918 1.00000 -67.26918 1.00000
+ 45 -67.25774 1.00000 -67.25774 1.00000
+ 46 -67.25774 1.00000 -67.25774 1.00000
+ 47 -34.34675 1.00000 -34.34675 1.00000
+ 48 -34.33411 1.00000 -34.33411 1.00000
+ 49 -34.33257 1.00000 -34.33257 1.00000
+ 50 -34.33002 1.00000 -34.33002 1.00000
+ 51 -34.32702 1.00000 -34.32702 1.00000
+ 52 -34.32530 1.00000 -34.32530 1.00000
+ 53 -34.32522 1.00000 -34.32522 1.00000
+ 54 -34.32365 1.00000 -34.32365 1.00000
+ 55 -34.32354 1.00000 -34.32354 1.00000
+ 56 -34.31943 1.00000 -34.31943 1.00000
+ 57 -34.31889 1.00000 -34.31889 1.00000
+ 58 -34.31837 1.00000 -34.31837 1.00000
+ 59 -34.31677 1.00000 -34.31677 1.00000
+ 60 -34.31652 1.00000 -34.31652 1.00000
+ 61 -34.31470 1.00000 -34.31470 1.00000
+ 62 -34.31298 1.00000 -34.31298 1.00000
+ 63 -34.31280 1.00000 -34.31280 1.00000
+ 64 -34.31264 1.00000 -34.31264 1.00000
+ 65 -34.31238 1.00000 -34.31238 1.00000
+ 66 -34.30757 1.00000 -34.30757 1.00000
+ 67 -34.30670 1.00000 -34.30670 1.00000
+ 68 -34.30634 1.00000 -34.30634 1.00000
+ 69 -34.30438 1.00000 -34.30438 1.00000
+ 70 -34.30267 1.00000 -34.30267 1.00000
+ 71 -34.30159 1.00000 -34.30159 1.00000
+ 72 -34.30108 1.00000 -34.30108 1.00000
+ 73 -34.30106 1.00000 -34.30106 1.00000
+ 74 -34.30049 1.00000 -34.30049 1.00000
+ 75 -34.30036 1.00000 -34.30036 1.00000
+ 76 -34.29851 1.00000 -34.29851 1.00000
+ 77 -34.29730 1.00000 -34.29730 1.00000
+ 78 -34.29660 1.00000 -34.29660 1.00000
+ 79 -34.29564 1.00000 -34.29564 1.00000
+ 80 -34.29420 1.00000 -34.29420 1.00000
+ 81 -34.29359 1.00000 -34.29359 1.00000
+ 82 -34.29252 1.00000 -34.29252 1.00000
+ 83 -34.29178 1.00000 -34.29178 1.00000
+ 84 -34.29090 1.00000 -34.29090 1.00000
+ 85 -34.28922 1.00000 -34.28922 1.00000
+ 86 -34.28828 1.00000 -34.28828 1.00000
+ 87 -34.28795 1.00000 -34.28795 1.00000
+ 88 -34.28721 1.00000 -34.28721 1.00000
+ 89 -34.28659 1.00000 -34.28659 1.00000
+ 90 -34.28636 1.00000 -34.28636 1.00000
+ 91 -34.28589 1.00000 -34.28589 1.00000
+ 92 -34.28527 1.00000 -34.28527 1.00000
+ 93 -34.28444 1.00000 -34.28444 1.00000
+ 94 -34.28410 1.00000 -34.28410 1.00000
+ 95 -34.28356 1.00000 -34.28356 1.00000
+ 96 -34.28315 1.00000 -34.28315 1.00000
+ 97 -34.28249 1.00000 -34.28249 1.00000
+ 98 -34.28199 1.00000 -34.28199 1.00000
+ 99 -34.28146 1.00000 -34.28146 1.00000
+ 100 -34.28101 1.00000 -34.28101 1.00000
+ 101 -34.28028 1.00000 -34.28028 1.00000
+ 102 -34.27895 1.00000 -34.27895 1.00000
+ 103 -34.27792 1.00000 -34.27792 1.00000
+ 104 -34.27755 1.00000 -34.27755 1.00000
+ 105 -34.27693 1.00000 -34.27693 1.00000
+ 106 -34.27563 1.00000 -34.27563 1.00000
+ 107 -34.27558 1.00000 -34.27558 1.00000
+ 108 -34.27367 1.00000 -34.27367 1.00000
+ 109 -34.27327 1.00000 -34.27327 1.00000
+ 110 -34.27266 1.00000 -34.27266 1.00000
+ 111 -34.27025 1.00000 -34.27025 1.00000
+ 112 -34.26820 1.00000 -34.26820 1.00000
+ 113 -34.26778 1.00000 -34.26778 1.00000
+ 114 -34.26739 1.00000 -34.26739 1.00000
+ 115 -34.26129 1.00000 -34.26129 1.00000
+ 116 -34.25979 1.00000 -34.25979 1.00000
+ 117 -34.25787 1.00000 -34.25787 1.00000
+ 118 -34.25710 1.00000 -34.25710 1.00000
+ 119 -34.23427 1.00000 -34.23427 1.00000
+ 120 -34.23111 1.00000 -34.23111 1.00000
+ 121 -34.22915 1.00000 -34.22915 1.00000
+ 122 -34.21781 1.00000 -34.21781 1.00000
+ 123 -34.21614 1.00000 -34.21614 1.00000
+ 124 -34.21577 1.00000 -34.21577 1.00000
+ 125 -34.21403 1.00000 -34.21403 1.00000
+ 126 -34.21308 1.00000 -34.21308 1.00000
+ 127 -34.21127 1.00000 -34.21127 1.00000
+ 128 -34.20593 1.00000 -34.20593 1.00000
+ 129 -34.20093 1.00000 -34.20093 1.00000
+ 130 -34.19420 1.00000 -34.19420 1.00000
+ 131 -34.18881 1.00000 -34.18881 1.00000
+ 132 -34.18541 1.00000 -34.18541 1.00000
+ 133 -34.18535 1.00000 -34.18535 1.00000
+ 134 -34.18308 1.00000 -34.18308 1.00000
+ 135 -34.17993 1.00000 -34.17993 1.00000
+ 136 -34.17884 1.00000 -34.17884 1.00000
+ 137 -34.17763 1.00000 -34.17763 1.00000
+ 138 -34.17481 1.00000 -34.17481 1.00000
+ 139 -34.17447 1.00000 -34.17447 1.00000
+ 140 -34.17214 1.00000 -34.17214 1.00000
+ 141 -34.17165 1.00000 -34.17165 1.00000
+ 142 -34.17074 1.00000 -34.17074 1.00000
+ 143 -34.17020 1.00000 -34.17020 1.00000
+ 144 -34.16732 1.00000 -34.16732 1.00000
+ 145 -34.16713 1.00000 -34.16713 1.00000
+ 146 -34.16587 1.00000 -34.16587 1.00000
+ 147 -34.16505 1.00000 -34.16505 1.00000
+ 148 -34.16442 1.00000 -34.16442 1.00000
+ 149 -34.16343 1.00000 -34.16343 1.00000
+ 150 -34.15700 1.00000 -34.15700 1.00000
+ 151 -34.15625 1.00000 -34.15625 1.00000
+ 152 -34.15490 1.00000 -34.15490 1.00000
+ 153 -34.15177 1.00000 -34.15177 1.00000
+ 154 -34.15169 1.00000 -34.15169 1.00000
+ 155 -34.15063 1.00000 -34.15063 1.00000
+ 156 -34.14963 1.00000 -34.14963 1.00000
+ 157 -34.14782 1.00000 -34.14782 1.00000
+ 158 -34.14600 1.00000 -34.14600 1.00000
+ 159 -34.14595 1.00000 -34.14595 1.00000
+ 160 -34.14554 1.00000 -34.14554 1.00000
+ 161 -34.14512 1.00000 -34.14512 1.00000
+ 162 -34.14200 1.00000 -34.14200 1.00000
+ 163 -34.13962 1.00000 -34.13962 1.00000
+ 164 -34.13671 1.00000 -34.13671 1.00000
+ 165 -34.13625 1.00000 -34.13625 1.00000
+ 166 -34.13312 1.00000 -34.13312 1.00000
+ 167 -34.13310 1.00000 -34.13310 1.00000
+ 168 -34.13204 1.00000 -34.13204 1.00000
+ 169 -34.12945 1.00000 -34.12945 1.00000
+ 170 -34.05356 1.00000 -34.05356 1.00000
+ 171 -34.05240 1.00000 -34.05240 1.00000
+ 172 -34.05219 1.00000 -34.05219 1.00000
+ 173 -34.05160 1.00000 -34.05160 1.00000
+ 174 -34.05159 1.00000 -34.05159 1.00000
+ 175 -34.05123 1.00000 -34.05123 1.00000
+ 176 -34.05101 1.00000 -34.05101 1.00000
+ 177 -34.05085 1.00000 -34.05085 1.00000
+ 178 -34.04159 1.00000 -34.04159 1.00000
+ 179 -34.04068 1.00000 -34.04068 1.00000
+ 180 -34.04052 1.00000 -34.04052 1.00000
+ 181 -34.03990 1.00000 -34.03990 1.00000
+ 182 -34.03222 1.00000 -34.03222 1.00000
+ 183 -34.03069 1.00000 -34.03069 1.00000
+ 184 -34.03006 1.00000 -34.03006 1.00000
+ 185 -34.02940 1.00000 -34.02940 1.00000
+ 186 -34.01889 1.00000 -34.01889 1.00000
+ 187 -34.01879 1.00000 -34.01879 1.00000
+ 188 -12.70594 1.00000 -12.70594 1.00000
+ 189 -12.12245 1.00000 -12.12245 1.00000
+ 190 -12.10935 1.00000 -12.10935 1.00000
+ 191 -12.05342 1.00000 -12.05342 1.00000
+ 192 -12.02801 1.00000 -12.02801 1.00000
+ 193 -12.00227 1.00000 -12.00227 1.00000
+ 194 -11.99096 1.00000 -11.99096 1.00000
+ 195 -11.96072 1.00000 -11.96072 1.00000
+ 196 -11.92019 1.00000 -11.92019 1.00000
+ 197 -11.86101 1.00000 -11.86101 1.00000
+ 198 -11.83476 1.00000 -11.83476 1.00000
+ 199 -11.82769 1.00000 -11.82769 1.00000
+ 200 -11.73863 1.00000 -11.73863 1.00000
+ 201 -11.64182 1.00000 -11.64182 1.00000
+ 202 -11.62432 1.00000 -11.62432 1.00000
+ 203 -11.61586 1.00000 -11.61586 1.00000
+ 204 -11.57181 1.00000 -11.57181 1.00000
+ 205 -11.48260 1.00000 -11.48260 1.00000
+ 206 -11.45457 1.00000 -11.45457 1.00000
+ 207 -11.44492 1.00000 -11.44492 1.00000
+ 208 -11.42268 1.00000 -11.42268 1.00000
+ 209 -11.40945 1.00000 -11.40945 1.00000
+ 210 -11.40625 1.00000 -11.40625 1.00000
+ 211 -11.40616 1.00000 -11.40616 1.00000
+ 212 -11.37697 1.00000 -11.37697 1.00000
+ 213 -11.33667 1.00000 -11.33667 1.00000
+ 214 -11.31715 1.00000 -11.31715 1.00000
+ 215 -11.31553 1.00000 -11.31553 1.00000
+ 216 -11.30267 1.00000 -11.30267 1.00000
+ 217 -11.30043 1.00000 -11.30043 1.00000
+ 218 -11.29306 1.00000 -11.29306 1.00000
+ 219 -11.27582 1.00000 -11.27582 1.00000
+ 220 -11.27538 1.00000 -11.27538 1.00000
+ 221 -11.26517 1.00000 -11.26517 1.00000
+ 222 -11.25105 1.00000 -11.25105 1.00000
+ 223 -11.24926 1.00000 -11.24926 1.00000
+ 224 -11.23206 1.00000 -11.23206 1.00000
+ 225 -11.22848 1.00000 -11.22848 1.00000
+ 226 -11.21032 1.00000 -11.21032 1.00000
+ 227 -11.20826 1.00000 -11.20826 1.00000
+ 228 -11.19429 1.00000 -11.19429 1.00000
+ 229 -11.18639 1.00000 -11.18639 1.00000
+ 230 -11.08996 1.00000 -11.08996 1.00000
+ 231 -10.97928 1.00000 -10.97928 1.00000
+ 232 -10.95917 1.00000 -10.95917 1.00000
+ 233 -10.93873 1.00000 -10.93873 1.00000
+ 234 -10.91966 1.00000 -10.91966 1.00000
+ 235 -10.91260 1.00000 -10.91260 1.00000
+ 236 0.17362 1.00000 0.17362 1.00000
+ 237 0.17418 1.00000 0.17418 1.00000
+ 238 0.17488 1.00000 0.17488 1.00000
+ 239 0.27324 1.00000 0.27324 1.00000
+ 240 0.72104 1.00000 0.72104 1.00000
+ 241 0.72595 1.00000 0.72595 1.00000
+ 242 0.72622 1.00000 0.72622 1.00000
+ 243 0.99955 1.00000 0.99955 1.00000
+ 244 1.00005 1.00000 1.00005 1.00000
+ 245 1.01054 1.00000 1.01054 1.00000
+ 246 1.01105 1.00000 1.01105 1.00000
+ 247 1.05164 1.00000 1.05164 1.00000
+ 248 1.09794 1.00000 1.09794 1.00000
+ 249 1.18229 1.00000 1.18229 1.00000
+ 250 1.20173 1.00000 1.20173 1.00000
+ 251 1.20641 1.00000 1.20641 1.00000
+ 252 1.23432 1.00000 1.23432 1.00000
+ 253 1.25110 1.00000 1.25110 1.00000
+ 254 1.25957 1.00000 1.25957 1.00000
+ 255 1.27056 1.00000 1.27056 1.00000
+ 256 1.28745 1.00000 1.28745 1.00000
+ 257 1.29243 1.00000 1.29243 1.00000
+ 258 1.31018 1.00000 1.31018 1.00000
+ 259 1.32878 1.00000 1.32878 1.00000
+ 260 1.36222 1.00000 1.36222 1.00000
+ 261 1.37939 1.00000 1.37939 1.00000
+ 262 1.38410 1.00000 1.38410 1.00000
+ 263 1.39124 1.00000 1.39124 1.00000
+ 264 1.41557 1.00000 1.41557 1.00000
+ 265 1.49568 1.00000 1.49568 1.00000
+ 266 1.51561 1.00000 1.51561 1.00000
+ 267 1.54134 1.00000 1.54134 1.00000
+ 268 1.55074 1.00000 1.55074 1.00000
+ 269 1.58632 1.00000 1.58632 1.00000
+ 270 1.70737 1.00000 1.70737 1.00000
+ 271 1.73798 1.00000 1.73798 1.00000
+ 272 1.77837 1.00000 1.77837 1.00000
+ 273 1.78758 1.00000 1.78758 1.00000
+ 274 1.81131 1.00000 1.81131 1.00000
+ 275 1.89050 1.00000 1.89050 1.00000
+ 276 1.93436 1.00000 1.93436 1.00000
+ 277 2.04441 1.00000 2.04441 1.00000
+ 278 2.05696 1.00000 2.05696 1.00000
+ 279 2.08125 1.00000 2.08125 1.00000
+ 280 2.10424 1.00000 2.10424 1.00000
+ 281 2.13971 1.00000 2.13971 1.00000
+ 282 2.15718 1.00000 2.15718 1.00000
+ 283 2.19789 1.00000 2.19789 1.00000
+ 284 2.21649 1.00000 2.21649 1.00000
+ 285 2.21828 1.00000 2.21828 1.00000
+ 286 2.25169 1.00000 2.25169 1.00000
+ 287 2.27024 1.00000 2.27024 1.00000
+ 288 2.35713 1.00000 2.35713 1.00000
+ 289 2.39042 1.00000 2.39042 1.00000
+ 290 2.42387 1.00000 2.42387 1.00000
+ 291 2.50254 1.00000 2.50254 1.00000
+ 292 2.57139 1.00000 2.57139 1.00000
+ 293 2.57159 1.00000 2.57159 1.00000
+ 294 2.61623 1.00000 2.61623 1.00000
+ 295 2.62933 1.00000 2.62933 1.00000
+ 296 2.76297 1.00000 2.76297 1.00000
+ 297 2.87988 1.00000 2.87988 1.00000
+ 298 2.97294 1.00000 2.97294 1.00000
+ 299 2.97476 1.00000 2.97476 1.00000
+ 300 2.98998 1.00000 2.98998 1.00000
+ 301 2.99255 1.00000 2.99255 1.00000
+ 302 3.00025 1.00000 3.00025 1.00000
+ 303 3.00595 1.00000 3.00595 1.00000
+ 304 3.03629 1.00000 3.03629 1.00000
+ 305 3.15019 1.00000 3.15019 1.00000
+ 306 3.15167 1.00000 3.15167 1.00000
+ 307 3.48699 1.00000 3.48699 1.00000
+ 308 3.49347 1.00000 3.49347 1.00000
+ 309 3.51617 1.00000 3.51617 1.00000
+ 310 3.52395 1.00000 3.52395 1.00000
+ 311 3.54401 1.00000 3.54401 1.00000
+ 312 3.54440 1.00000 3.54440 1.00000
+ 313 3.56195 1.00000 3.56195 1.00000
+ 314 3.57285 1.00000 3.57285 1.00000
+ 315 3.57342 1.00000 3.57342 1.00000
+ 316 3.58112 1.00000 3.58112 1.00000
+ 317 3.60083 1.00000 3.60083 1.00000
+ 318 3.66411 1.00000 3.66411 1.00000
+ 319 3.66463 1.00000 3.66463 1.00000
+ 320 3.67136 1.00000 3.67136 1.00000
+ 321 3.67872 1.00000 3.67872 1.00000
+ 322 3.69670 1.00000 3.69670 1.00000
+ 323 3.70019 1.00000 3.70019 1.00000
+ 324 3.72625 1.00000 3.72625 1.00000
+ 325 3.74919 1.00000 3.74919 1.00000
+ 326 3.77692 1.00000 3.77692 1.00000
+ 327 3.78088 1.00000 3.78088 1.00000
+ 328 3.79519 1.00000 3.79519 1.00000
+ 329 3.83085 0.99999 3.83085 0.99999
+ 330 3.83606 0.99999 3.83606 0.99999
+ 331 3.85569 0.99999 3.85569 0.99999
+ 332 3.85960 0.99999 3.85960 0.99999
+ 333 3.86235 0.99999 3.86235 0.99999
+ 334 3.86482 0.99999 3.86482 0.99999
+ 335 3.87929 0.99999 3.87929 0.99999
+ 336 3.89235 0.99999 3.89235 0.99999
+ 337 3.91926 0.99999 3.91926 0.99999
+ 338 3.92055 0.99999 3.92055 0.99999
+ 339 3.93443 0.99998 3.93443 0.99998
+ 340 3.96416 0.99998 3.96416 0.99998
+ 341 3.96686 0.99998 3.96686 0.99998
+ 342 3.97567 0.99998 3.97567 0.99998
+ 343 3.99531 0.99997 3.99531 0.99997
+ 344 4.00048 0.99997 4.00048 0.99997
+ 345 4.04210 0.99996 4.04210 0.99996
+ 346 4.04704 0.99995 4.04704 0.99995
+ 347 4.04883 0.99995 4.04883 0.99995
+ 348 4.05990 0.99995 4.05990 0.99995
+ 349 4.10968 0.99991 4.10968 0.99991
+ 350 4.11211 0.99991 4.11211 0.99991
+ 351 4.11693 0.99991 4.11693 0.99991
+ 352 4.14823 0.99987 4.14823 0.99987
+ 353 4.15332 0.99986 4.15332 0.99986
+ 354 4.16712 0.99984 4.16712 0.99984
+ 355 4.17660 0.99983 4.17660 0.99983
+ 356 4.18921 0.99981 4.18921 0.99981
+ 357 4.19916 0.99979 4.19916 0.99979
+ 358 4.21107 0.99976 4.21107 0.99976
+ 359 4.23682 0.99969 4.23682 0.99969
+ 360 4.24586 0.99966 4.24586 0.99966
+ 361 4.24866 0.99965 4.24866 0.99965
+ 362 4.25565 0.99962 4.25565 0.99962
+ 363 4.26571 0.99958 4.26571 0.99958
+ 364 4.32657 0.99924 4.32657 0.99924
+ 365 4.34660 0.99907 4.34660 0.99907
+ 366 4.40750 0.99829 4.40750 0.99829
+ 367 4.43972 0.99763 4.43972 0.99763
+ 368 4.44716 0.99745 4.44716 0.99745
+ 369 4.48334 0.99635 4.48334 0.99635
+ 370 4.53589 0.99384 4.53589 0.99384
+ 371 4.55915 0.99223 4.55915 0.99223
+ 372 4.56421 0.99183 4.56421 0.99183
+ 373 4.58663 0.98980 4.58663 0.98980
+ 374 4.59902 0.98847 4.59902 0.98847
+ 375 4.79612 0.92276 4.79612 0.92276
+ 376 4.84868 0.87597 4.84868 0.87597
+ 377 4.92964 0.75865 4.92964 0.75865
+ 378 4.93046 0.75714 4.93046 0.75714
+ 379 4.93694 0.74502 4.93694 0.74502
+ 380 9.70434 0.00000 9.70434 0.00000
+ 381 12.10747 0.00000 12.10747 0.00000
+ 382 12.13032 0.00000 12.13032 0.00000
+ 383 12.70956 0.00000 12.70956 0.00000
+ 384 12.71677 0.00000 12.71677 0.00000
+ 385 12.82366 0.00000 12.82366 0.00000
+ 386 12.83692 0.00000 12.83692 0.00000
+ 387 12.85138 0.00000 12.85138 0.00000
+ 388 12.85324 0.00000 12.85324 0.00000
+ 389 12.92712 0.00000 12.92712 0.00000
+ 390 12.94102 0.00000 12.94102 0.00000
+ 391 12.97102 0.00000 12.97102 0.00000
+ 392 13.03210 0.00000 13.03210 0.00000
+ 393 13.30314 0.00000 13.30314 0.00000
+ 394 13.34177 0.00000 13.34177 0.00000
+ 395 13.37875 0.00000 13.37875 0.00000
+ 396 13.46645 0.00000 13.46645 0.00000
+ 397 14.10557 0.00000 14.10557 0.00000
+ 398 14.13334 0.00000 14.13334 0.00000
+ 399 14.14536 0.00000 14.14536 0.00000
+ 400 14.16009 0.00000 14.16009 0.00000
+ 401 14.17619 0.00000 14.17619 0.00000
+ 402 14.18171 0.00000 14.18171 0.00000
+ 403 14.27316 0.00000 14.27316 0.00000
+ 404 14.73722 0.00000 14.73722 0.00000
+ 405 14.74439 0.00000 14.74439 0.00000
+ 406 14.75476 0.00000 14.75476 0.00000
+ 407 14.78510 0.00000 14.78510 0.00000
+ 408 14.78761 0.00000 14.78761 0.00000
+ 409 14.81275 0.00000 14.81275 0.00000
+ 410 14.99319 0.00000 14.99319 0.00000
+ 411 15.00557 0.00000 15.00557 0.00000
+ 412 15.08278 0.00000 15.08278 0.00000
+ 413 15.10127 0.00000 15.10127 0.00000
+ 414 15.10658 0.00000 15.10658 0.00000
+ 415 15.14698 0.00000 15.14698 0.00000
+ 416 15.16233 0.00000 15.16233 0.00000
+ 417 15.38177 0.00000 15.38177 0.00000
+ 418 15.41898 0.00000 15.41898 0.00000
+ 419 15.46622 0.00000 15.46622 0.00000
+ 420 15.49734 0.00000 15.49734 0.00000
+ 421 15.50092 0.00000 15.50092 0.00000
+ 422 15.53347 0.00000 15.53347 0.00000
+ 423 15.55571 0.00000 15.55571 0.00000
+ 424 15.59081 0.00000 15.59081 0.00000
+ 425 15.59880 0.00000 15.59880 0.00000
+ 426 15.66934 0.00000 15.66934 0.00000
+ 427 15.67578 0.00000 15.67578 0.00000
+ 428 15.69215 0.00000 15.69215 0.00000
+ 429 15.70067 0.00000 15.70067 0.00000
+ 430 15.75195 0.00000 15.75195 0.00000
+ 431 16.11026 0.00000 16.11026 0.00000
+ 432 16.14461 0.00000 16.14461 0.00000
+ 433 16.18576 0.00000 16.18576 0.00000
+ 434 16.20385 0.00000 16.20385 0.00000
+ 435 16.24364 0.00000 16.24364 0.00000
+ 436 16.24821 0.00000 16.24821 0.00000
+ 437 16.29499 0.00000 16.29499 0.00000
+ 438 16.30626 0.00000 16.30626 0.00000
+ 439 16.54130 0.00000 16.54130 0.00000
+ 440 16.55214 0.00000 16.55214 0.00000
+ 441 16.58690 0.00000 16.58690 0.00000
+ 442 16.61007 0.00000 16.61007 0.00000
+ 443 16.61290 0.00000 16.61290 0.00000
+ 444 16.63092 0.00000 16.63092 0.00000
+ 445 16.67255 0.00000 16.67255 0.00000
+ 446 16.68961 0.00000 16.68961 0.00000
+ 447 16.69347 0.00000 16.69347 0.00000
+ 448 16.70981 0.00000 16.70981 0.00000
+ 449 16.74812 0.00000 16.74812 0.00000
+ 450 16.75469 0.00000 16.75469 0.00000
+ 451 16.80389 0.00000 16.80389 0.00000
+ 452 16.84377 0.00000 16.84377 0.00000
+ 453 17.03284 0.00000 17.03284 0.00000
+ 454 17.04139 0.00000 17.04139 0.00000
+ 455 17.07078 0.00000 17.07078 0.00000
+ 456 17.09154 0.00000 17.09154 0.00000
+ 457 17.12608 0.00000 17.12608 0.00000
+ 458 17.28053 0.00000 17.28053 0.00000
+
+Fermi level: 5.04417
+
+Gap: 4.767 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02585 0.06434 -0.02617
+ 1 Mg 0.07710 0.01303 -0.04256
+ 2 Mg 0.05091 -0.05137 -0.01620
+ 3 Mg 0.01244 0.00210 -0.00687
+ 4 Mg 0.04324 -0.00828 -0.00963
+ 5 Mg -0.01841 -0.02224 0.04180
+ 6 Mg -0.06875 0.01286 -0.02364
+ 7 Mg -0.00405 -0.00068 0.00223
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg -0.03124 -0.00843 0.00476
+ 10 Mg -0.04945 0.01077 -0.00433
+ 11 Mg -0.01500 0.04704 0.02446
+ 12 Mg -0.00665 -0.00112 0.00367
+ 13 Mg -0.00000 0.00000 0.00000
+ 14 Mg -0.00851 0.02237 -0.00857
+ 15 Mg -0.04075 -0.00449 -0.03517
+ 16 Mg -0.02170 -0.00052 0.02447
+ 17 Mg 0.01154 0.02644 -0.06797
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.01154 -0.02644 0.06797
+ 20 Mg -0.01463 -0.03940 -0.03857
+ 21 Mg 0.00761 -0.00111 0.05347
+ 22 Mg 0.02749 0.02024 -0.02942
+ 23 Mg 0.01582 0.05225 0.00744
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg -0.01582 -0.05225 -0.00744
+ 26 Mg -0.02749 -0.02024 0.02942
+ 27 Mg -0.00761 0.00111 -0.05347
+ 28 Mg 0.01463 0.03940 0.03857
+ 29 Mg 0.00405 0.00068 -0.00223
+ 30 Mg 0.06875 -0.01286 0.02364
+ 31 Mg 0.02170 0.00052 -0.02447
+ 32 Mg 0.04075 0.00449 0.03517
+ 33 Mg 0.00851 -0.02237 0.00857
+ 34 Mg 0.00665 0.00112 -0.00367
+ 35 Mg 0.01500 -0.04704 -0.02446
+ 36 Mg 0.00000 0.00000 -0.00000
+ 37 Mg 0.04945 -0.01077 0.00433
+ 38 Mg 0.03124 0.00843 -0.00476
+ 39 Mg -0.07710 -0.01303 0.04256
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.01841 0.02224 -0.04180
+ 42 Mg -0.04324 0.00828 0.00963
+ 43 Mg -0.01244 -0.00210 0.00687
+ 44 Mg 0.00000 0.00000 -0.00000
+ 45 Mg -0.05091 0.05137 0.01620
+ 46 Mg -0.02585 -0.06434 0.02617
+ 47 O -0.04531 0.02634 -0.04410
+ 48 O 0.02868 0.00131 -0.05148
+ 49 O 0.00030 -0.01182 -0.02440
+ 50 O -0.00842 0.00091 0.00085
+ 51 O -0.02868 -0.00131 0.05148
+ 52 O -0.02903 -0.00732 0.06213
+ 53 O 0.04531 -0.02634 0.04410
+ 54 O 0.01487 0.00501 -0.01053
+ 55 O -0.06782 -0.00905 -0.00866
+ 56 O 0.00842 -0.00091 -0.00085
+ 57 O 0.02467 0.01325 -0.04499
+ 58 O -0.00030 0.01182 0.02440
+ 59 O -0.01562 0.01366 0.02811
+ 60 O 0.05295 -0.00013 0.00214
+ 61 O -0.00785 0.00617 -0.01233
+ 62 O 0.02353 -0.01152 -0.04076
+ 63 O 0.01742 0.00044 -0.00730
+ 64 O 0.02054 -0.03052 0.05777
+ 65 O -0.01596 0.02755 -0.02048
+ 66 O 0.04259 0.02270 0.00426
+ 67 O 0.02010 -0.03185 0.02666
+ 68 O 0.03686 -0.05123 0.01402
+ 69 O -0.02763 -0.02097 -0.00423
+ 70 O 0.01736 0.01481 0.01465
+ 71 O 0.00186 -0.00948 0.00047
+ 72 O -0.00617 0.05642 -0.03096
+ 73 O 0.05730 0.01322 0.00401
+ 74 O -0.04259 -0.02270 -0.00426
+ 75 O 0.01596 -0.02755 0.02048
+ 76 O -0.01742 -0.00044 0.00730
+ 77 O -0.02353 0.01152 0.04076
+ 78 O 0.00785 -0.00617 0.01233
+ 79 O -0.00468 -0.00313 0.00638
+ 80 O 0.00617 -0.05642 0.03096
+ 81 O -0.00186 0.00948 -0.00047
+ 82 O 0.02763 0.02097 0.00423
+ 83 O -0.03686 0.05123 -0.01402
+ 84 O -0.02010 0.03185 -0.02666
+ 85 O 0.06782 0.00905 0.00866
+ 86 O -0.01487 -0.00501 0.01053
+ 87 O -0.05730 -0.01322 -0.00401
+ 88 O 0.02903 0.00732 -0.06213
+ 89 O -0.05295 0.00013 -0.00214
+ 90 O 0.01562 -0.01366 -0.02811
+ 91 O 0.00468 0.00313 -0.00638
+ 92 O -0.02467 -0.01325 0.04499
+ 93 O -0.02054 0.03052 -0.05777
+ 94 O -0.01736 -0.01481 -0.01465
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.303265 0.076417 7.815337 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.630310 -2.181085 7.123392 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.179584 5.266613 7.817119 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435227 2.892303 7.095138 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.866255 0.141757 7.794754 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715560 0.571711 6.387987 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.632110 -2.180228 7.124042 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000002 -1.736481 5.671322 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.026910 5.192773 7.793632 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578194 5.648437 6.379816 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711980 2.904142 7.092753 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855766 3.328311 5.671141 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.411281 0.604171 6.364259 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.850083 1.011153 4.954039 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.726201 1.456821 3.571603 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136001 -1.756993 5.741763 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000579 -0.847728 2.765222 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.590294 5.692313 6.435023 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003469 6.079047 4.972182 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.561213 6.517667 3.538378 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.281033 3.338392 5.674501 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.856646 4.186359 2.832483 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.985600 1.007084 4.968607 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420918 1.445704 3.534803 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.834093 1.832438 2.071962 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136578 -0.868241 2.835663 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.504470 -0.424493 1.382943 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.150587 6.067930 4.935382 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.574304 6.513598 3.552946 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.013106 6.920580 2.142726 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280153 4.196440 2.835844 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.712406 4.620608 1.414232 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.002581 1.876314 2.127169 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.451297 2.331978 0.713353 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.766890 -0.423637 1.383592 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.139946 6.953040 2.118998 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.558132 7.382994 0.712231 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.859613 4.632448 1.411847 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.603971 2.258138 0.689865 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.727652 7.448334 0.691648 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.280921 -0.141097 4.598652 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.281578 7.671727 3.889039 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420371 4.912538 4.600539 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136860 2.606448 3.898482 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.857191 -0.146977 4.617945 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.839077 0.288275 3.196211 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.856534 7.665848 3.908332 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.848558 8.104446 2.480271 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.270302 8.535477 1.068255 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712473 4.918303 4.608503 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992085 5.352612 3.188284 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.004015 2.612212 3.906445 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.696131 3.048052 2.484280 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.137414 3.474541 1.065075 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.709547 0.289523 3.185359 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.913447 0.767496 1.883360 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.849658 1.156899 0.355021 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721026 8.101535 2.485384 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.801695 8.436090 1.130807 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.602688 6.294931 8.133568 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.856712 5.352577 3.190753 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.716841 5.777749 1.776236 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.988095 6.210928 0.358735 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.570520 3.046031 2.489600 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000382 3.469310 1.061564 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.560030 1.310699 8.155706 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.289883 0.723038 1.776490 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.821698 1.229820 0.373416 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.226081 -0.911339 7.376178 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.425272 6.367852 8.151963 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.337834 6.757255 6.623624 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.714840 7.235228 5.321626 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425422 5.786766 1.772115 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.864357 6.214052 0.351279 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424768 4.055441 7.445421 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.563708 1.313823 8.148249 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.141228 1.747001 6.730749 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567675 2.172174 5.316232 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.845915 -1.010726 7.438730 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424171 -0.579695 6.026714 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.865496 6.801713 6.730494 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.414690 7.236476 5.310773 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.713027 4.050210 7.441910 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.271744 4.476699 6.022704 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.001035 1.737985 6.734869 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567698 2.172139 5.318701 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.703360 -0.576785 6.021601 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853867 4.478720 6.017384 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:27:57 -484.094076 -4.05 -0.0000
+iter: 2 16:28:03 -484.092800 -5.10 -3.59 -0.0000
+iter: 3 16:28:09 -484.092068c -5.16 -3.74 +0.0000
+iter: 4 16:28:15 -484.091973c -5.80 -3.98 +0.0000
+iter: 5 16:28:21 -484.091977c -5.65 -4.18c +0.0000
+iter: 6 16:28:27 -484.091973c -6.69 -4.52c +0.0000
+iter: 7 16:28:33 -484.091964c -7.61c -4.58c +0.0000
+
+Converged after 7 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +215.092129
+Potential: -35.857865
+External: +0.000000
+XC: -655.723614
+Entropy (-ST): -0.538688
+Local: -7.333269
+SIC: +0.000000
+--------------------------
+Free energy: -484.361308
+Extrapolated: -484.091964
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.53179 1.00000 -67.53179 1.00000
+ 1 -67.53100 1.00000 -67.53100 1.00000
+ 2 -67.52663 1.00000 -67.52663 1.00000
+ 3 -67.52617 1.00000 -67.52617 1.00000
+ 4 -67.52614 1.00000 -67.52614 1.00000
+ 5 -67.52602 1.00000 -67.52602 1.00000
+ 6 -67.52458 1.00000 -67.52458 1.00000
+ 7 -67.52438 1.00000 -67.52438 1.00000
+ 8 -67.52374 1.00000 -67.52374 1.00000
+ 9 -67.52358 1.00000 -67.52358 1.00000
+ 10 -67.52216 1.00000 -67.52216 1.00000
+ 11 -67.52201 1.00000 -67.52201 1.00000
+ 12 -67.51404 1.00000 -67.51404 1.00000
+ 13 -67.51375 1.00000 -67.51375 1.00000
+ 14 -67.51375 1.00000 -67.51375 1.00000
+ 15 -67.51347 1.00000 -67.51347 1.00000
+ 16 -67.51299 1.00000 -67.51299 1.00000
+ 17 -67.51298 1.00000 -67.51298 1.00000
+ 18 -67.51098 1.00000 -67.51098 1.00000
+ 19 -67.51098 1.00000 -67.51098 1.00000
+ 20 -67.51023 1.00000 -67.51023 1.00000
+ 21 -67.51023 1.00000 -67.51023 1.00000
+ 22 -67.49484 1.00000 -67.49484 1.00000
+ 23 -67.49480 1.00000 -67.49480 1.00000
+ 24 -67.45725 1.00000 -67.45725 1.00000
+ 25 -67.44082 1.00000 -67.44082 1.00000
+ 26 -67.44082 1.00000 -67.44082 1.00000
+ 27 -67.39475 1.00000 -67.39475 1.00000
+ 28 -67.39466 1.00000 -67.39466 1.00000
+ 29 -67.39459 1.00000 -67.39459 1.00000
+ 30 -67.39456 1.00000 -67.39456 1.00000
+ 31 -67.38208 1.00000 -67.38208 1.00000
+ 32 -67.38206 1.00000 -67.38206 1.00000
+ 33 -67.38032 1.00000 -67.38032 1.00000
+ 34 -67.37993 1.00000 -67.37993 1.00000
+ 35 -67.37949 1.00000 -67.37949 1.00000
+ 36 -67.37924 1.00000 -67.37924 1.00000
+ 37 -67.37745 1.00000 -67.37745 1.00000
+ 38 -67.37739 1.00000 -67.37739 1.00000
+ 39 -67.36912 1.00000 -67.36912 1.00000
+ 40 -67.36903 1.00000 -67.36903 1.00000
+ 41 -67.27543 1.00000 -67.27543 1.00000
+ 42 -67.27542 1.00000 -67.27542 1.00000
+ 43 -67.27541 1.00000 -67.27541 1.00000
+ 44 -67.27539 1.00000 -67.27539 1.00000
+ 45 -67.26128 1.00000 -67.26128 1.00000
+ 46 -67.26128 1.00000 -67.26128 1.00000
+ 47 -34.34743 1.00000 -34.34743 1.00000
+ 48 -34.33530 1.00000 -34.33530 1.00000
+ 49 -34.33282 1.00000 -34.33282 1.00000
+ 50 -34.33072 1.00000 -34.33072 1.00000
+ 51 -34.32754 1.00000 -34.32754 1.00000
+ 52 -34.32686 1.00000 -34.32686 1.00000
+ 53 -34.32652 1.00000 -34.32652 1.00000
+ 54 -34.32515 1.00000 -34.32515 1.00000
+ 55 -34.32423 1.00000 -34.32423 1.00000
+ 56 -34.32055 1.00000 -34.32055 1.00000
+ 57 -34.31999 1.00000 -34.31999 1.00000
+ 58 -34.31931 1.00000 -34.31931 1.00000
+ 59 -34.31830 1.00000 -34.31830 1.00000
+ 60 -34.31758 1.00000 -34.31758 1.00000
+ 61 -34.31562 1.00000 -34.31562 1.00000
+ 62 -34.31434 1.00000 -34.31434 1.00000
+ 63 -34.31429 1.00000 -34.31429 1.00000
+ 64 -34.31388 1.00000 -34.31388 1.00000
+ 65 -34.31383 1.00000 -34.31383 1.00000
+ 66 -34.30903 1.00000 -34.30903 1.00000
+ 67 -34.30895 1.00000 -34.30895 1.00000
+ 68 -34.30805 1.00000 -34.30805 1.00000
+ 69 -34.30622 1.00000 -34.30622 1.00000
+ 70 -34.30423 1.00000 -34.30423 1.00000
+ 71 -34.30349 1.00000 -34.30349 1.00000
+ 72 -34.30288 1.00000 -34.30288 1.00000
+ 73 -34.30258 1.00000 -34.30258 1.00000
+ 74 -34.30185 1.00000 -34.30185 1.00000
+ 75 -34.30169 1.00000 -34.30169 1.00000
+ 76 -34.30025 1.00000 -34.30025 1.00000
+ 77 -34.29926 1.00000 -34.29926 1.00000
+ 78 -34.29860 1.00000 -34.29860 1.00000
+ 79 -34.29675 1.00000 -34.29675 1.00000
+ 80 -34.29586 1.00000 -34.29586 1.00000
+ 81 -34.29560 1.00000 -34.29560 1.00000
+ 82 -34.29409 1.00000 -34.29409 1.00000
+ 83 -34.29376 1.00000 -34.29376 1.00000
+ 84 -34.29247 1.00000 -34.29247 1.00000
+ 85 -34.29136 1.00000 -34.29136 1.00000
+ 86 -34.29086 1.00000 -34.29086 1.00000
+ 87 -34.29078 1.00000 -34.29078 1.00000
+ 88 -34.28931 1.00000 -34.28931 1.00000
+ 89 -34.28825 1.00000 -34.28825 1.00000
+ 90 -34.28752 1.00000 -34.28752 1.00000
+ 91 -34.28700 1.00000 -34.28700 1.00000
+ 92 -34.28694 1.00000 -34.28694 1.00000
+ 93 -34.28633 1.00000 -34.28633 1.00000
+ 94 -34.28609 1.00000 -34.28609 1.00000
+ 95 -34.28545 1.00000 -34.28545 1.00000
+ 96 -34.28467 1.00000 -34.28467 1.00000
+ 97 -34.28449 1.00000 -34.28449 1.00000
+ 98 -34.28372 1.00000 -34.28372 1.00000
+ 99 -34.28328 1.00000 -34.28328 1.00000
+ 100 -34.28216 1.00000 -34.28216 1.00000
+ 101 -34.28195 1.00000 -34.28195 1.00000
+ 102 -34.28073 1.00000 -34.28073 1.00000
+ 103 -34.28019 1.00000 -34.28019 1.00000
+ 104 -34.27944 1.00000 -34.27944 1.00000
+ 105 -34.27834 1.00000 -34.27834 1.00000
+ 106 -34.27786 1.00000 -34.27786 1.00000
+ 107 -34.27736 1.00000 -34.27736 1.00000
+ 108 -34.27616 1.00000 -34.27616 1.00000
+ 109 -34.27529 1.00000 -34.27529 1.00000
+ 110 -34.27464 1.00000 -34.27464 1.00000
+ 111 -34.27380 1.00000 -34.27380 1.00000
+ 112 -34.27190 1.00000 -34.27190 1.00000
+ 113 -34.26988 1.00000 -34.26988 1.00000
+ 114 -34.26947 1.00000 -34.26947 1.00000
+ 115 -34.26435 1.00000 -34.26435 1.00000
+ 116 -34.26300 1.00000 -34.26300 1.00000
+ 117 -34.26095 1.00000 -34.26095 1.00000
+ 118 -34.26026 1.00000 -34.26026 1.00000
+ 119 -34.23218 1.00000 -34.23218 1.00000
+ 120 -34.22935 1.00000 -34.22935 1.00000
+ 121 -34.22717 1.00000 -34.22717 1.00000
+ 122 -34.21667 1.00000 -34.21667 1.00000
+ 123 -34.21521 1.00000 -34.21521 1.00000
+ 124 -34.21479 1.00000 -34.21479 1.00000
+ 125 -34.21311 1.00000 -34.21311 1.00000
+ 126 -34.21213 1.00000 -34.21213 1.00000
+ 127 -34.21021 1.00000 -34.21021 1.00000
+ 128 -34.20069 1.00000 -34.20069 1.00000
+ 129 -34.19522 1.00000 -34.19522 1.00000
+ 130 -34.18921 1.00000 -34.18921 1.00000
+ 131 -34.18429 1.00000 -34.18429 1.00000
+ 132 -34.18063 1.00000 -34.18063 1.00000
+ 133 -34.18044 1.00000 -34.18044 1.00000
+ 134 -34.17822 1.00000 -34.17822 1.00000
+ 135 -34.17551 1.00000 -34.17551 1.00000
+ 136 -34.17478 1.00000 -34.17478 1.00000
+ 137 -34.17415 1.00000 -34.17415 1.00000
+ 138 -34.17347 1.00000 -34.17347 1.00000
+ 139 -34.17220 1.00000 -34.17220 1.00000
+ 140 -34.17194 1.00000 -34.17194 1.00000
+ 141 -34.16933 1.00000 -34.16933 1.00000
+ 142 -34.16891 1.00000 -34.16891 1.00000
+ 143 -34.16779 1.00000 -34.16779 1.00000
+ 144 -34.16744 1.00000 -34.16744 1.00000
+ 145 -34.16567 1.00000 -34.16567 1.00000
+ 146 -34.16529 1.00000 -34.16529 1.00000
+ 147 -34.16371 1.00000 -34.16371 1.00000
+ 148 -34.16009 1.00000 -34.16009 1.00000
+ 149 -34.15930 1.00000 -34.15930 1.00000
+ 150 -34.15236 1.00000 -34.15236 1.00000
+ 151 -34.15161 1.00000 -34.15161 1.00000
+ 152 -34.15023 1.00000 -34.15023 1.00000
+ 153 -34.14760 1.00000 -34.14760 1.00000
+ 154 -34.14720 1.00000 -34.14720 1.00000
+ 155 -34.14638 1.00000 -34.14638 1.00000
+ 156 -34.14562 1.00000 -34.14562 1.00000
+ 157 -34.14355 1.00000 -34.14355 1.00000
+ 158 -34.14184 1.00000 -34.14184 1.00000
+ 159 -34.14180 1.00000 -34.14180 1.00000
+ 160 -34.14126 1.00000 -34.14126 1.00000
+ 161 -34.14074 1.00000 -34.14074 1.00000
+ 162 -34.13805 1.00000 -34.13805 1.00000
+ 163 -34.13542 1.00000 -34.13542 1.00000
+ 164 -34.13271 1.00000 -34.13271 1.00000
+ 165 -34.13251 1.00000 -34.13251 1.00000
+ 166 -34.12964 1.00000 -34.12964 1.00000
+ 167 -34.12946 1.00000 -34.12946 1.00000
+ 168 -34.12835 1.00000 -34.12835 1.00000
+ 169 -34.12552 1.00000 -34.12552 1.00000
+ 170 -34.05980 1.00000 -34.05980 1.00000
+ 171 -34.05862 1.00000 -34.05862 1.00000
+ 172 -34.05835 1.00000 -34.05835 1.00000
+ 173 -34.05778 1.00000 -34.05778 1.00000
+ 174 -34.05773 1.00000 -34.05773 1.00000
+ 175 -34.05731 1.00000 -34.05731 1.00000
+ 176 -34.05717 1.00000 -34.05717 1.00000
+ 177 -34.05690 1.00000 -34.05690 1.00000
+ 178 -34.04507 1.00000 -34.04507 1.00000
+ 179 -34.04443 1.00000 -34.04443 1.00000
+ 180 -34.04422 1.00000 -34.04422 1.00000
+ 181 -34.04338 1.00000 -34.04338 1.00000
+ 182 -34.03795 1.00000 -34.03795 1.00000
+ 183 -34.03629 1.00000 -34.03629 1.00000
+ 184 -34.03567 1.00000 -34.03567 1.00000
+ 185 -34.03499 1.00000 -34.03499 1.00000
+ 186 -34.02201 1.00000 -34.02201 1.00000
+ 187 -34.02192 1.00000 -34.02192 1.00000
+ 188 -12.70705 1.00000 -12.70705 1.00000
+ 189 -12.12288 1.00000 -12.12288 1.00000
+ 190 -12.11188 1.00000 -12.11188 1.00000
+ 191 -12.05437 1.00000 -12.05437 1.00000
+ 192 -12.02946 1.00000 -12.02946 1.00000
+ 193 -12.00330 1.00000 -12.00330 1.00000
+ 194 -11.99295 1.00000 -11.99295 1.00000
+ 195 -11.96072 1.00000 -11.96072 1.00000
+ 196 -11.92108 1.00000 -11.92108 1.00000
+ 197 -11.86220 1.00000 -11.86220 1.00000
+ 198 -11.83727 1.00000 -11.83727 1.00000
+ 199 -11.82704 1.00000 -11.82704 1.00000
+ 200 -11.73993 1.00000 -11.73993 1.00000
+ 201 -11.64209 1.00000 -11.64209 1.00000
+ 202 -11.62583 1.00000 -11.62583 1.00000
+ 203 -11.61797 1.00000 -11.61797 1.00000
+ 204 -11.57091 1.00000 -11.57091 1.00000
+ 205 -11.48103 1.00000 -11.48103 1.00000
+ 206 -11.45578 1.00000 -11.45578 1.00000
+ 207 -11.44655 1.00000 -11.44655 1.00000
+ 208 -11.42506 1.00000 -11.42506 1.00000
+ 209 -11.41178 1.00000 -11.41178 1.00000
+ 210 -11.40915 1.00000 -11.40915 1.00000
+ 211 -11.40708 1.00000 -11.40708 1.00000
+ 212 -11.37961 1.00000 -11.37961 1.00000
+ 213 -11.33793 1.00000 -11.33793 1.00000
+ 214 -11.32071 1.00000 -11.32071 1.00000
+ 215 -11.31489 1.00000 -11.31489 1.00000
+ 216 -11.30546 1.00000 -11.30546 1.00000
+ 217 -11.30253 1.00000 -11.30253 1.00000
+ 218 -11.29561 1.00000 -11.29561 1.00000
+ 219 -11.27850 1.00000 -11.27850 1.00000
+ 220 -11.27698 1.00000 -11.27698 1.00000
+ 221 -11.26634 1.00000 -11.26634 1.00000
+ 222 -11.25293 1.00000 -11.25293 1.00000
+ 223 -11.25289 1.00000 -11.25289 1.00000
+ 224 -11.23620 1.00000 -11.23620 1.00000
+ 225 -11.23052 1.00000 -11.23052 1.00000
+ 226 -11.21410 1.00000 -11.21410 1.00000
+ 227 -11.21267 1.00000 -11.21267 1.00000
+ 228 -11.19855 1.00000 -11.19855 1.00000
+ 229 -11.19054 1.00000 -11.19054 1.00000
+ 230 -11.07906 1.00000 -11.07906 1.00000
+ 231 -10.96720 1.00000 -10.96720 1.00000
+ 232 -10.94765 1.00000 -10.94765 1.00000
+ 233 -10.92758 1.00000 -10.92758 1.00000
+ 234 -10.90716 1.00000 -10.90716 1.00000
+ 235 -10.90036 1.00000 -10.90036 1.00000
+ 236 0.17289 1.00000 0.17289 1.00000
+ 237 0.17351 1.00000 0.17351 1.00000
+ 238 0.17432 1.00000 0.17432 1.00000
+ 239 0.27011 1.00000 0.27011 1.00000
+ 240 0.71927 1.00000 0.71927 1.00000
+ 241 0.72456 1.00000 0.72456 1.00000
+ 242 0.72492 1.00000 0.72492 1.00000
+ 243 0.99914 1.00000 0.99914 1.00000
+ 244 0.99956 1.00000 0.99956 1.00000
+ 245 1.00944 1.00000 1.00944 1.00000
+ 246 1.00999 1.00000 1.00999 1.00000
+ 247 1.04842 1.00000 1.04842 1.00000
+ 248 1.09600 1.00000 1.09600 1.00000
+ 249 1.17993 1.00000 1.17993 1.00000
+ 250 1.19999 1.00000 1.19999 1.00000
+ 251 1.20515 1.00000 1.20515 1.00000
+ 252 1.23298 1.00000 1.23298 1.00000
+ 253 1.24978 1.00000 1.24978 1.00000
+ 254 1.25591 1.00000 1.25591 1.00000
+ 255 1.26963 1.00000 1.26963 1.00000
+ 256 1.28505 1.00000 1.28505 1.00000
+ 257 1.29386 1.00000 1.29386 1.00000
+ 258 1.30955 1.00000 1.30955 1.00000
+ 259 1.32916 1.00000 1.32916 1.00000
+ 260 1.36142 1.00000 1.36142 1.00000
+ 261 1.37856 1.00000 1.37856 1.00000
+ 262 1.38418 1.00000 1.38418 1.00000
+ 263 1.39061 1.00000 1.39061 1.00000
+ 264 1.41596 1.00000 1.41596 1.00000
+ 265 1.49637 1.00000 1.49637 1.00000
+ 266 1.51387 1.00000 1.51387 1.00000
+ 267 1.54191 1.00000 1.54191 1.00000
+ 268 1.54940 1.00000 1.54940 1.00000
+ 269 1.58730 1.00000 1.58730 1.00000
+ 270 1.70791 1.00000 1.70791 1.00000
+ 271 1.73543 1.00000 1.73543 1.00000
+ 272 1.77648 1.00000 1.77648 1.00000
+ 273 1.78508 1.00000 1.78508 1.00000
+ 274 1.81311 1.00000 1.81311 1.00000
+ 275 1.89308 1.00000 1.89308 1.00000
+ 276 1.93423 1.00000 1.93423 1.00000
+ 277 2.04279 1.00000 2.04279 1.00000
+ 278 2.05436 1.00000 2.05436 1.00000
+ 279 2.07880 1.00000 2.07880 1.00000
+ 280 2.10541 1.00000 2.10541 1.00000
+ 281 2.13927 1.00000 2.13927 1.00000
+ 282 2.15866 1.00000 2.15866 1.00000
+ 283 2.19673 1.00000 2.19673 1.00000
+ 284 2.21607 1.00000 2.21607 1.00000
+ 285 2.21778 1.00000 2.21778 1.00000
+ 286 2.25289 1.00000 2.25289 1.00000
+ 287 2.27093 1.00000 2.27093 1.00000
+ 288 2.35587 1.00000 2.35587 1.00000
+ 289 2.38862 1.00000 2.38862 1.00000
+ 290 2.42536 1.00000 2.42536 1.00000
+ 291 2.50204 1.00000 2.50204 1.00000
+ 292 2.57200 1.00000 2.57200 1.00000
+ 293 2.57892 1.00000 2.57892 1.00000
+ 294 2.61734 1.00000 2.61734 1.00000
+ 295 2.62852 1.00000 2.62852 1.00000
+ 296 2.76336 1.00000 2.76336 1.00000
+ 297 2.88109 1.00000 2.88109 1.00000
+ 298 2.97158 1.00000 2.97158 1.00000
+ 299 2.97525 1.00000 2.97525 1.00000
+ 300 2.98905 1.00000 2.98905 1.00000
+ 301 2.99138 1.00000 2.99138 1.00000
+ 302 3.00119 1.00000 3.00119 1.00000
+ 303 3.00492 1.00000 3.00492 1.00000
+ 304 3.03351 1.00000 3.03351 1.00000
+ 305 3.15024 1.00000 3.15024 1.00000
+ 306 3.15172 1.00000 3.15172 1.00000
+ 307 3.48650 1.00000 3.48650 1.00000
+ 308 3.49206 1.00000 3.49206 1.00000
+ 309 3.51549 1.00000 3.51549 1.00000
+ 310 3.52222 1.00000 3.52222 1.00000
+ 311 3.54153 1.00000 3.54153 1.00000
+ 312 3.54281 1.00000 3.54281 1.00000
+ 313 3.56179 1.00000 3.56179 1.00000
+ 314 3.56878 1.00000 3.56878 1.00000
+ 315 3.57352 1.00000 3.57352 1.00000
+ 316 3.57907 1.00000 3.57907 1.00000
+ 317 3.59953 1.00000 3.59953 1.00000
+ 318 3.66395 1.00000 3.66395 1.00000
+ 319 3.66399 1.00000 3.66399 1.00000
+ 320 3.66880 1.00000 3.66880 1.00000
+ 321 3.67999 1.00000 3.67999 1.00000
+ 322 3.69560 1.00000 3.69560 1.00000
+ 323 3.69891 1.00000 3.69891 1.00000
+ 324 3.72476 1.00000 3.72476 1.00000
+ 325 3.74734 1.00000 3.74734 1.00000
+ 326 3.77574 1.00000 3.77574 1.00000
+ 327 3.78116 1.00000 3.78116 1.00000
+ 328 3.79696 1.00000 3.79696 1.00000
+ 329 3.82892 0.99999 3.82892 0.99999
+ 330 3.83591 0.99999 3.83591 0.99999
+ 331 3.85415 0.99999 3.85415 0.99999
+ 332 3.85872 0.99999 3.85872 0.99999
+ 333 3.85914 0.99999 3.85914 0.99999
+ 334 3.86382 0.99999 3.86382 0.99999
+ 335 3.88012 0.99999 3.88012 0.99999
+ 336 3.89416 0.99999 3.89416 0.99999
+ 337 3.91908 0.99999 3.91908 0.99999
+ 338 3.92117 0.99999 3.92117 0.99999
+ 339 3.93195 0.99999 3.93195 0.99999
+ 340 3.96178 0.99998 3.96178 0.99998
+ 341 3.96660 0.99998 3.96660 0.99998
+ 342 3.97619 0.99998 3.97619 0.99998
+ 343 3.99492 0.99997 3.99492 0.99997
+ 344 4.00006 0.99997 4.00006 0.99997
+ 345 4.04019 0.99996 4.04019 0.99996
+ 346 4.04810 0.99995 4.04810 0.99995
+ 347 4.05262 0.99995 4.05262 0.99995
+ 348 4.05812 0.99995 4.05812 0.99995
+ 349 4.10690 0.99992 4.10690 0.99992
+ 350 4.11042 0.99992 4.11042 0.99992
+ 351 4.11800 0.99991 4.11800 0.99991
+ 352 4.14475 0.99988 4.14475 0.99988
+ 353 4.15234 0.99987 4.15234 0.99987
+ 354 4.16589 0.99985 4.16589 0.99985
+ 355 4.18029 0.99983 4.18029 0.99983
+ 356 4.19209 0.99981 4.19209 0.99981
+ 357 4.20180 0.99979 4.20180 0.99979
+ 358 4.20966 0.99977 4.20966 0.99977
+ 359 4.23978 0.99969 4.23978 0.99969
+ 360 4.24771 0.99966 4.24771 0.99966
+ 361 4.25505 0.99964 4.25505 0.99964
+ 362 4.25737 0.99963 4.25737 0.99963
+ 363 4.27023 0.99958 4.27023 0.99958
+ 364 4.32800 0.99925 4.32800 0.99925
+ 365 4.34660 0.99910 4.34660 0.99910
+ 366 4.41143 0.99828 4.41143 0.99828
+ 367 4.43958 0.99772 4.43958 0.99772
+ 368 4.44717 0.99754 4.44717 0.99754
+ 369 4.48281 0.99649 4.48281 0.99649
+ 370 4.53864 0.99388 4.53864 0.99388
+ 371 4.55978 0.99245 4.55978 0.99245
+ 372 4.56507 0.99205 4.56507 0.99205
+ 373 4.58825 0.99000 4.58825 0.99000
+ 374 4.60016 0.98874 4.60016 0.98874
+ 375 4.80356 0.91994 4.80356 0.91994
+ 376 4.85539 0.87250 4.85539 0.87250
+ 377 4.93194 0.76092 4.93194 0.76092
+ 378 4.93328 0.75846 4.93328 0.75846
+ 379 4.93978 0.74636 4.93978 0.74636
+ 380 9.70411 0.00000 9.70411 0.00000
+ 381 12.10650 0.00000 12.10650 0.00000
+ 382 12.12964 0.00000 12.12964 0.00000
+ 383 12.70834 0.00000 12.70834 0.00000
+ 384 12.71447 0.00000 12.71447 0.00000
+ 385 12.82162 0.00000 12.82162 0.00000
+ 386 12.83556 0.00000 12.83556 0.00000
+ 387 12.84907 0.00000 12.84907 0.00000
+ 388 12.85231 0.00000 12.85231 0.00000
+ 389 12.93042 0.00000 12.93042 0.00000
+ 390 12.94123 0.00000 12.94123 0.00000
+ 391 12.97053 0.00000 12.97053 0.00000
+ 392 13.03504 0.00000 13.03504 0.00000
+ 393 13.30178 0.00000 13.30178 0.00000
+ 394 13.34391 0.00000 13.34391 0.00000
+ 395 13.37818 0.00000 13.37818 0.00000
+ 396 13.46937 0.00000 13.46937 0.00000
+ 397 14.10420 0.00000 14.10420 0.00000
+ 398 14.13602 0.00000 14.13602 0.00000
+ 399 14.14665 0.00000 14.14665 0.00000
+ 400 14.15934 0.00000 14.15934 0.00000
+ 401 14.17347 0.00000 14.17347 0.00000
+ 402 14.18167 0.00000 14.18167 0.00000
+ 403 14.27052 0.00000 14.27052 0.00000
+ 404 14.74055 0.00000 14.74055 0.00000
+ 405 14.74457 0.00000 14.74457 0.00000
+ 406 14.75761 0.00000 14.75761 0.00000
+ 407 14.78246 0.00000 14.78246 0.00000
+ 408 14.78502 0.00000 14.78502 0.00000
+ 409 14.81195 0.00000 14.81195 0.00000
+ 410 14.99342 0.00000 14.99342 0.00000
+ 411 15.00588 0.00000 15.00588 0.00000
+ 412 15.08140 0.00000 15.08140 0.00000
+ 413 15.09888 0.00000 15.09888 0.00000
+ 414 15.11146 0.00000 15.11146 0.00000
+ 415 15.15083 0.00000 15.15083 0.00000
+ 416 15.16510 0.00000 15.16510 0.00000
+ 417 15.37888 0.00000 15.37888 0.00000
+ 418 15.41709 0.00000 15.41709 0.00000
+ 419 15.46804 0.00000 15.46804 0.00000
+ 420 15.49720 0.00000 15.49720 0.00000
+ 421 15.50325 0.00000 15.50325 0.00000
+ 422 15.53099 0.00000 15.53099 0.00000
+ 423 15.55547 0.00000 15.55547 0.00000
+ 424 15.58871 0.00000 15.58871 0.00000
+ 425 15.59582 0.00000 15.59582 0.00000
+ 426 15.66829 0.00000 15.66829 0.00000
+ 427 15.67459 0.00000 15.67459 0.00000
+ 428 15.69813 0.00000 15.69813 0.00000
+ 429 15.69895 0.00000 15.69895 0.00000
+ 430 15.74760 0.00000 15.74760 0.00000
+ 431 16.10651 0.00000 16.10651 0.00000
+ 432 16.14122 0.00000 16.14122 0.00000
+ 433 16.18772 0.00000 16.18772 0.00000
+ 434 16.20446 0.00000 16.20446 0.00000
+ 435 16.24508 0.00000 16.24508 0.00000
+ 436 16.24847 0.00000 16.24847 0.00000
+ 437 16.29556 0.00000 16.29556 0.00000
+ 438 16.30773 0.00000 16.30773 0.00000
+ 439 16.53928 0.00000 16.53928 0.00000
+ 440 16.54984 0.00000 16.54984 0.00000
+ 441 16.58473 0.00000 16.58473 0.00000
+ 442 16.61094 0.00000 16.61094 0.00000
+ 443 16.61756 0.00000 16.61756 0.00000
+ 444 16.62632 0.00000 16.62632 0.00000
+ 445 16.67141 0.00000 16.67141 0.00000
+ 446 16.69187 0.00000 16.69187 0.00000
+ 447 16.69255 0.00000 16.69255 0.00000
+ 448 16.71298 0.00000 16.71298 0.00000
+ 449 16.74553 0.00000 16.74553 0.00000
+ 450 16.75191 0.00000 16.75191 0.00000
+ 451 16.80820 0.00000 16.80820 0.00000
+ 452 16.84315 0.00000 16.84315 0.00000
+ 453 17.03090 0.00000 17.03090 0.00000
+ 454 17.03716 0.00000 17.03716 0.00000
+ 455 17.07138 0.00000 17.07138 0.00000
+ 456 17.09225 0.00000 17.09225 0.00000
+ 457 17.12275 0.00000 17.12275 0.00000
+ 458 17.27647 0.00000 17.27647 0.00000
+
+Fermi level: 5.04771
+
+Gap: 4.764 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.01234 0.02692 -0.01453
+ 1 Mg 0.03916 0.00662 -0.02162
+ 2 Mg 0.02503 -0.02060 -0.00610
+ 3 Mg 0.02195 0.00371 -0.01212
+ 4 Mg 0.03675 -0.00202 -0.00638
+ 5 Mg -0.01626 -0.01410 0.03470
+ 6 Mg -0.03117 0.00616 -0.00483
+ 7 Mg -0.00265 -0.00045 0.00147
+ 8 Mg 0.00000 0.00000 -0.00000
+ 9 Mg 0.00546 0.01911 0.01268
+ 10 Mg -0.04044 0.00452 -0.00340
+ 11 Mg -0.01114 0.03677 0.01601
+ 12 Mg -0.01243 -0.00210 0.00686
+ 13 Mg 0.00000 0.00000 0.00000
+ 14 Mg 0.00851 -0.00955 0.01249
+ 15 Mg -0.03108 0.00056 -0.02755
+ 16 Mg -0.00292 -0.01869 -0.01408
+ 17 Mg 0.01002 0.01312 -0.02757
+ 18 Mg -0.00000 0.00000 -0.00000
+ 19 Mg -0.01002 -0.01312 0.02757
+ 20 Mg -0.00268 -0.01369 -0.00904
+ 21 Mg 0.00741 -0.00456 0.04061
+ 22 Mg 0.02315 0.01214 -0.02668
+ 23 Mg 0.00950 0.04026 0.00462
+ 24 Mg 0.00000 0.00000 0.00000
+ 25 Mg -0.00950 -0.04026 -0.00462
+ 26 Mg -0.02315 -0.01214 0.02668
+ 27 Mg -0.00741 0.00456 -0.04061
+ 28 Mg 0.00268 0.01369 0.00904
+ 29 Mg 0.00265 0.00045 -0.00147
+ 30 Mg 0.03117 -0.00616 0.00483
+ 31 Mg 0.00292 0.01869 0.01408
+ 32 Mg 0.03108 -0.00056 0.02755
+ 33 Mg -0.00851 0.00955 -0.01249
+ 34 Mg 0.01243 0.00210 -0.00686
+ 35 Mg 0.01114 -0.03677 -0.01601
+ 36 Mg 0.00000 -0.00000 0.00000
+ 37 Mg 0.04044 -0.00452 0.00340
+ 38 Mg -0.00546 -0.01911 -0.01268
+ 39 Mg -0.03916 -0.00662 0.02162
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.01626 0.01410 -0.03470
+ 42 Mg -0.03675 0.00202 0.00638
+ 43 Mg -0.02195 -0.00371 0.01212
+ 44 Mg 0.00000 0.00000 0.00000
+ 45 Mg -0.02503 0.02060 0.00610
+ 46 Mg -0.01234 -0.02692 0.01453
+ 47 O -0.04578 0.02728 -0.04509
+ 48 O 0.03013 0.00147 -0.05204
+ 49 O 0.00554 -0.00902 -0.02454
+ 50 O -0.00751 0.00154 0.00040
+ 51 O -0.03013 -0.00147 0.05204
+ 52 O -0.02882 -0.00788 0.06246
+ 53 O 0.04578 -0.02728 0.04509
+ 54 O 0.00114 -0.01090 0.00897
+ 55 O -0.06813 -0.00850 -0.00894
+ 56 O 0.00751 -0.00154 -0.00040
+ 57 O 0.02417 0.01661 -0.04111
+ 58 O -0.00554 0.00902 0.02454
+ 59 O -0.01328 0.01037 0.02947
+ 60 O 0.05033 -0.00401 -0.00002
+ 61 O 0.00613 0.00825 0.01363
+ 62 O 0.00493 0.00234 -0.00366
+ 63 O -0.00962 0.00946 -0.00429
+ 64 O 0.02136 -0.03141 0.05857
+ 65 O 0.00196 -0.00487 0.00206
+ 66 O 0.00609 -0.00047 -0.00242
+ 67 O 0.01968 -0.03122 0.02609
+ 68 O 0.03789 -0.05297 0.01381
+ 69 O -0.02841 -0.01742 -0.00645
+ 70 O 0.02081 0.01347 0.00999
+ 71 O 0.00184 0.01907 0.00917
+ 72 O -0.00592 0.05837 -0.03145
+ 73 O 0.05853 0.01351 0.00309
+ 74 O -0.00609 0.00047 0.00242
+ 75 O -0.00196 0.00487 -0.00206
+ 76 O 0.00962 -0.00946 0.00429
+ 77 O -0.00493 -0.00234 0.00366
+ 78 O -0.00613 -0.00825 -0.01363
+ 79 O -0.00370 -0.00344 0.00579
+ 80 O 0.00592 -0.05837 0.03145
+ 81 O -0.00184 -0.01907 -0.00917
+ 82 O 0.02841 0.01742 0.00645
+ 83 O -0.03789 0.05297 -0.01381
+ 84 O -0.01968 0.03122 -0.02609
+ 85 O 0.06813 0.00850 0.00894
+ 86 O -0.00114 0.01090 -0.00897
+ 87 O -0.05853 -0.01351 -0.00309
+ 88 O 0.02882 0.00788 -0.06246
+ 89 O -0.05033 0.00401 0.00002
+ 90 O 0.01328 -0.01037 -0.02947
+ 91 O 0.00370 0.00344 -0.00579
+ 92 O -0.02417 -0.01661 0.04111
+ 93 O -0.02136 0.03141 -0.05857
+ 94 O -0.02081 -0.01347 -0.00999
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ OMg MOMg MgO
+ OMgMO OMggO
+ Mg MgOMgg MO Mg
+ Mg MgOMg MO O
+ OMgO OMgMO Mg
+ Mg Mg
+ Mg OMg
+ Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.302391 0.078989 7.814370 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.627232 -2.180564 7.121693 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.177694 5.264508 7.816560 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.435342 2.892283 7.095202 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.868073 0.141649 7.793979 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715972 0.570803 6.389791 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.629388 -2.179695 7.122914 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000060 -1.736491 5.671356 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.029856 5.191410 7.793401 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.580124 5.648948 6.379305 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.711203 2.905990 7.093513 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855934 3.328283 5.671233 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.848773 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.409968 0.606729 6.362664 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.848343 1.011075 4.952752 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.727828 1.457411 3.574359 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.136292 -1.755951 5.738971 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.568290 -1.302361 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000288 -0.848770 2.768014 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.589673 5.690785 6.433430 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.003644 6.078861 4.974332 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.559689 6.518339 3.537308 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.281583 3.340463 5.674529 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.712193 3.762375 4.253492 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.857196 4.184288 2.832455 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 5.984076 1.006412 4.969677 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.420742 1.445889 3.532653 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.834714 1.833966 2.073555 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.136640 -0.868230 2.835628 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.507192 -0.425026 1.384071 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 5.152214 6.067340 4.932626 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 2.576043 6.513676 3.554233 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 0.014419 6.918022 2.144321 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg 4.280321 4.196468 2.835751 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 1.713183 4.618761 1.413471 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 9.417063 5.064736 -0.000000 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg 6.004510 1.875803 2.127680 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 3.454243 2.333341 0.713584 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 7.763812 -0.424157 1.385291 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 5.136580 -0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.140358 6.953947 2.117194 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 2.556313 7.383101 0.713006 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 6.859729 4.632468 1.411783 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 4.280483 5.064736 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 8.602081 2.260243 0.690425 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 7.726777 7.445762 0.692615 ( 0.0000, 0.0000, 0.0000)
+ 47 O 4.279301 -0.140185 4.596988 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.282835 7.671905 3.887092 ( 0.0000, 0.0000, 0.0000)
+ 49 O 3.420330 4.912061 4.599741 ( 0.0000, 0.0000, 0.0000)
+ 50 O 5.136667 2.606621 3.898479 ( 0.0000, 0.0000, 0.0000)
+ 51 O -0.858448 -0.147154 4.619892 ( 0.0000, 0.0000, 0.0000)
+ 52 O 6.837956 0.287883 3.198585 ( 0.0000, 0.0000, 0.0000)
+ 53 O -0.854914 7.664936 3.909997 ( 0.0000, 0.0000, 0.0000)
+ 54 O 6.849731 8.105467 2.478858 ( 0.0000, 0.0000, 0.0000)
+ 55 O 4.267676 8.535236 1.067949 ( 0.0000, 0.0000, 0.0000)
+ 56 O -1.712280 4.918130 4.608506 ( 0.0000, 0.0000, 0.0000)
+ 57 O 5.992961 5.353225 3.186652 ( 0.0000, 0.0000, 0.0000)
+ 58 O 0.004057 2.612690 3.907244 ( 0.0000, 0.0000, 0.0000)
+ 59 O 7.695341 3.048614 2.485187 ( 0.0000, 0.0000, 0.0000)
+ 60 O 5.139359 3.474404 1.065150 ( 0.0000, 0.0000, 0.0000)
+ 61 O 1.708395 0.289611 3.183299 ( 0.0000, 0.0000, 0.0000)
+ 62 O -0.913906 0.767691 1.883803 ( 0.0000, 0.0000, 0.0000)
+ 63 O 6.851674 1.156417 0.354674 ( 0.0000, 0.0000, 0.0000)
+ 64 O 1.721826 8.100485 2.487501 ( 0.0000, 0.0000, 0.0000)
+ 65 O -0.801323 8.435324 1.131246 ( 0.0000, 0.0000, 0.0000)
+ 66 O 1.602142 6.294566 8.133681 ( 0.0000, 0.0000, 0.0000)
+ 67 O 0.857383 5.351450 3.191624 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.715741 5.775706 1.776687 ( 0.0000, 0.0000, 0.0000)
+ 69 O 5.987091 6.210064 0.358819 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.571039 3.046589 2.490135 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000400 3.467442 1.060958 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.559688 1.312871 8.154835 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.292169 0.723459 1.776481 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.822245 1.230185 0.373304 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.225709 -0.910573 7.375739 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.427287 6.368334 8.152311 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.338293 6.757060 6.623182 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.715992 7.235140 5.323685 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425372 5.786552 1.772252 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.864699 6.211880 0.352149 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.424787 4.057309 7.446027 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.562705 1.314687 8.148166 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.140128 1.749045 6.730297 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.567003 2.173301 5.315361 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.843290 -1.010485 7.439035 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.425344 -0.580716 6.028127 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.867782 6.801292 6.730503 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.413569 7.236868 5.308400 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.714972 4.050347 7.441835 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.270954 4.476137 6.021798 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000985 1.738199 6.734733 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.568574 2.171526 5.320333 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.702560 -0.575734 6.019483 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.853347 4.478162 6.016850 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.273160 0.000000 0.000000 48 0.1772
+ 2. axis: yes -1.712193 10.129472 0.000000 48 0.2018
+ 3. axis: yes -5.136580 -2.604721 8.506985 48 0.1772
+
+ Lengths: 10.273160 10.273160 10.273160
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2000
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 16:28:45 -484.096410 -3.96 +0.0000
+iter: 2 16:28:51 -484.095734 -4.99 -3.67 +0.0000
+iter: 3 16:28:57 -484.095328c -5.32 -3.78 +0.0000
+iter: 4 16:29:04 -484.095263c -6.00 -3.97 +0.0000
+iter: 5 16:29:11 -484.095263c -5.75 -4.13c +0.0000
+iter: 6 16:29:17 -484.095254c -6.68 -4.49c +0.0000
+iter: 7 16:29:23 -484.095245c -7.39 -4.56c +0.0000
+iter: 8 16:29:29 -484.095252c -8.01c -4.68c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.000000, -0.000000, 0.000000) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 O ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -354094.220222)
+
+Kinetic: +215.113148
+Potential: -35.872616
+External: +0.000000
+XC: -655.737235
+Entropy (-ST): -0.538915
+Local: -7.329092
+SIC: +0.000000
+--------------------------
+Free energy: -484.364710
+Extrapolated: -484.095252
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.53076 1.00000 -67.53076 1.00000
+ 1 -67.52988 1.00000 -67.52988 1.00000
+ 2 -67.52606 1.00000 -67.52606 1.00000
+ 3 -67.52551 1.00000 -67.52551 1.00000
+ 4 -67.52551 1.00000 -67.52551 1.00000
+ 5 -67.52530 1.00000 -67.52530 1.00000
+ 6 -67.52393 1.00000 -67.52393 1.00000
+ 7 -67.52371 1.00000 -67.52371 1.00000
+ 8 -67.52298 1.00000 -67.52298 1.00000
+ 9 -67.52288 1.00000 -67.52288 1.00000
+ 10 -67.52141 1.00000 -67.52141 1.00000
+ 11 -67.52126 1.00000 -67.52126 1.00000
+ 12 -67.51524 1.00000 -67.51524 1.00000
+ 13 -67.51521 1.00000 -67.51521 1.00000
+ 14 -67.51479 1.00000 -67.51479 1.00000
+ 15 -67.51452 1.00000 -67.51452 1.00000
+ 16 -67.51451 1.00000 -67.51451 1.00000
+ 17 -67.51382 1.00000 -67.51382 1.00000
+ 18 -67.51215 1.00000 -67.51215 1.00000
+ 19 -67.51215 1.00000 -67.51215 1.00000
+ 20 -67.51150 1.00000 -67.51150 1.00000
+ 21 -67.51149 1.00000 -67.51149 1.00000
+ 22 -67.49751 1.00000 -67.49751 1.00000
+ 23 -67.49747 1.00000 -67.49747 1.00000
+ 24 -67.45126 1.00000 -67.45126 1.00000
+ 25 -67.43882 1.00000 -67.43882 1.00000
+ 26 -67.43882 1.00000 -67.43882 1.00000
+ 27 -67.39476 1.00000 -67.39476 1.00000
+ 28 -67.39474 1.00000 -67.39474 1.00000
+ 29 -67.39063 1.00000 -67.39063 1.00000
+ 30 -67.39057 1.00000 -67.39057 1.00000
+ 31 -67.38091 1.00000 -67.38091 1.00000
+ 32 -67.38087 1.00000 -67.38087 1.00000
+ 33 -67.37928 1.00000 -67.37928 1.00000
+ 34 -67.37879 1.00000 -67.37879 1.00000
+ 35 -67.37864 1.00000 -67.37864 1.00000
+ 36 -67.37832 1.00000 -67.37832 1.00000
+ 37 -67.37664 1.00000 -67.37664 1.00000
+ 38 -67.37656 1.00000 -67.37656 1.00000
+ 39 -67.37004 1.00000 -67.37004 1.00000
+ 40 -67.36993 1.00000 -67.36993 1.00000
+ 41 -67.28219 1.00000 -67.28219 1.00000
+ 42 -67.28218 1.00000 -67.28218 1.00000
+ 43 -67.28217 1.00000 -67.28217 1.00000
+ 44 -67.28215 1.00000 -67.28215 1.00000
+ 45 -67.26335 1.00000 -67.26335 1.00000
+ 46 -67.26335 1.00000 -67.26335 1.00000
+ 47 -34.34686 1.00000 -34.34686 1.00000
+ 48 -34.33495 1.00000 -34.33495 1.00000
+ 49 -34.33195 1.00000 -34.33195 1.00000
+ 50 -34.32996 1.00000 -34.32996 1.00000
+ 51 -34.32672 1.00000 -34.32672 1.00000
+ 52 -34.32664 1.00000 -34.32664 1.00000
+ 53 -34.32661 1.00000 -34.32661 1.00000
+ 54 -34.32509 1.00000 -34.32509 1.00000
+ 55 -34.32427 1.00000 -34.32427 1.00000
+ 56 -34.32102 1.00000 -34.32102 1.00000
+ 57 -34.31941 1.00000 -34.31941 1.00000
+ 58 -34.31859 1.00000 -34.31859 1.00000
+ 59 -34.31784 1.00000 -34.31784 1.00000
+ 60 -34.31722 1.00000 -34.31722 1.00000
+ 61 -34.31534 1.00000 -34.31534 1.00000
+ 62 -34.31442 1.00000 -34.31442 1.00000
+ 63 -34.31398 1.00000 -34.31398 1.00000
+ 64 -34.31373 1.00000 -34.31373 1.00000
+ 65 -34.31361 1.00000 -34.31361 1.00000
+ 66 -34.30887 1.00000 -34.30887 1.00000
+ 67 -34.30875 1.00000 -34.30875 1.00000
+ 68 -34.30839 1.00000 -34.30839 1.00000
+ 69 -34.30640 1.00000 -34.30640 1.00000
+ 70 -34.30438 1.00000 -34.30438 1.00000
+ 71 -34.30431 1.00000 -34.30431 1.00000
+ 72 -34.30305 1.00000 -34.30305 1.00000
+ 73 -34.30253 1.00000 -34.30253 1.00000
+ 74 -34.30211 1.00000 -34.30211 1.00000
+ 75 -34.30154 1.00000 -34.30154 1.00000
+ 76 -34.30054 1.00000 -34.30054 1.00000
+ 77 -34.29982 1.00000 -34.29982 1.00000
+ 78 -34.29877 1.00000 -34.29877 1.00000
+ 79 -34.29666 1.00000 -34.29666 1.00000
+ 80 -34.29631 1.00000 -34.29631 1.00000
+ 81 -34.29610 1.00000 -34.29610 1.00000
+ 82 -34.29458 1.00000 -34.29458 1.00000
+ 83 -34.29359 1.00000 -34.29359 1.00000
+ 84 -34.29265 1.00000 -34.29265 1.00000
+ 85 -34.29239 1.00000 -34.29239 1.00000
+ 86 -34.29119 1.00000 -34.29119 1.00000
+ 87 -34.29082 1.00000 -34.29082 1.00000
+ 88 -34.29027 1.00000 -34.29027 1.00000
+ 89 -34.28833 1.00000 -34.28833 1.00000
+ 90 -34.28777 1.00000 -34.28777 1.00000
+ 91 -34.28757 1.00000 -34.28757 1.00000
+ 92 -34.28732 1.00000 -34.28732 1.00000
+ 93 -34.28679 1.00000 -34.28679 1.00000
+ 94 -34.28666 1.00000 -34.28666 1.00000
+ 95 -34.28639 1.00000 -34.28639 1.00000
+ 96 -34.28538 1.00000 -34.28538 1.00000
+ 97 -34.28502 1.00000 -34.28502 1.00000
+ 98 -34.28424 1.00000 -34.28424 1.00000
+ 99 -34.28417 1.00000 -34.28417 1.00000
+ 100 -34.28268 1.00000 -34.28268 1.00000
+ 101 -34.28201 1.00000 -34.28201 1.00000
+ 102 -34.28146 1.00000 -34.28146 1.00000
+ 103 -34.28007 1.00000 -34.28007 1.00000
+ 104 -34.28007 1.00000 -34.28007 1.00000
+ 105 -34.27815 1.00000 -34.27815 1.00000
+ 106 -34.27760 1.00000 -34.27760 1.00000
+ 107 -34.27752 1.00000 -34.27752 1.00000
+ 108 -34.27689 1.00000 -34.27689 1.00000
+ 109 -34.27597 1.00000 -34.27597 1.00000
+ 110 -34.27575 1.00000 -34.27575 1.00000
+ 111 -34.27528 1.00000 -34.27528 1.00000
+ 112 -34.27438 1.00000 -34.27438 1.00000
+ 113 -34.27110 1.00000 -34.27110 1.00000
+ 114 -34.27079 1.00000 -34.27079 1.00000
+ 115 -34.26622 1.00000 -34.26622 1.00000
+ 116 -34.26497 1.00000 -34.26497 1.00000
+ 117 -34.26285 1.00000 -34.26285 1.00000
+ 118 -34.26223 1.00000 -34.26223 1.00000
+ 119 -34.22614 1.00000 -34.22614 1.00000
+ 120 -34.22439 1.00000 -34.22439 1.00000
+ 121 -34.22174 1.00000 -34.22174 1.00000
+ 122 -34.21464 1.00000 -34.21464 1.00000
+ 123 -34.21359 1.00000 -34.21359 1.00000
+ 124 -34.21301 1.00000 -34.21301 1.00000
+ 125 -34.21142 1.00000 -34.21142 1.00000
+ 126 -34.21014 1.00000 -34.21014 1.00000
+ 127 -34.20829 1.00000 -34.20829 1.00000
+ 128 -34.19810 1.00000 -34.19810 1.00000
+ 129 -34.19188 1.00000 -34.19188 1.00000
+ 130 -34.18751 1.00000 -34.18751 1.00000
+ 131 -34.18356 1.00000 -34.18356 1.00000
+ 132 -34.17894 1.00000 -34.17894 1.00000
+ 133 -34.17860 1.00000 -34.17860 1.00000
+ 134 -34.17630 1.00000 -34.17630 1.00000
+ 135 -34.17455 1.00000 -34.17455 1.00000
+ 136 -34.17427 1.00000 -34.17427 1.00000
+ 137 -34.17412 1.00000 -34.17412 1.00000
+ 138 -34.17172 1.00000 -34.17172 1.00000
+ 139 -34.17146 1.00000 -34.17146 1.00000
+ 140 -34.17019 1.00000 -34.17019 1.00000
+ 141 -34.16903 1.00000 -34.16903 1.00000
+ 142 -34.16876 1.00000 -34.16876 1.00000
+ 143 -34.16674 1.00000 -34.16674 1.00000
+ 144 -34.16604 1.00000 -34.16604 1.00000
+ 145 -34.16425 1.00000 -34.16425 1.00000
+ 146 -34.16368 1.00000 -34.16368 1.00000
+ 147 -34.16289 1.00000 -34.16289 1.00000
+ 148 -34.15948 1.00000 -34.15948 1.00000
+ 149 -34.15880 1.00000 -34.15880 1.00000
+ 150 -34.15110 1.00000 -34.15110 1.00000
+ 151 -34.15043 1.00000 -34.15043 1.00000
+ 152 -34.14851 1.00000 -34.14851 1.00000
+ 153 -34.14625 1.00000 -34.14625 1.00000
+ 154 -34.14596 1.00000 -34.14596 1.00000
+ 155 -34.14541 1.00000 -34.14541 1.00000
+ 156 -34.14488 1.00000 -34.14488 1.00000
+ 157 -34.14268 1.00000 -34.14268 1.00000
+ 158 -34.14083 1.00000 -34.14083 1.00000
+ 159 -34.14071 1.00000 -34.14071 1.00000
+ 160 -34.13991 1.00000 -34.13991 1.00000
+ 161 -34.13959 1.00000 -34.13959 1.00000
+ 162 -34.13776 1.00000 -34.13776 1.00000
+ 163 -34.13512 1.00000 -34.13512 1.00000
+ 164 -34.13217 1.00000 -34.13217 1.00000
+ 165 -34.13211 1.00000 -34.13211 1.00000
+ 166 -34.13012 1.00000 -34.13012 1.00000
+ 167 -34.12986 1.00000 -34.12986 1.00000
+ 168 -34.12879 1.00000 -34.12879 1.00000
+ 169 -34.12553 1.00000 -34.12553 1.00000
+ 170 -34.06662 1.00000 -34.06662 1.00000
+ 171 -34.06546 1.00000 -34.06546 1.00000
+ 172 -34.06513 1.00000 -34.06513 1.00000
+ 173 -34.06458 1.00000 -34.06458 1.00000
+ 174 -34.06450 1.00000 -34.06450 1.00000
+ 175 -34.06397 1.00000 -34.06397 1.00000
+ 176 -34.06390 1.00000 -34.06390 1.00000
+ 177 -34.06355 1.00000 -34.06355 1.00000
+ 178 -34.04707 1.00000 -34.04707 1.00000
+ 179 -34.04703 1.00000 -34.04703 1.00000
+ 180 -34.04666 1.00000 -34.04666 1.00000
+ 181 -34.04543 1.00000 -34.04543 1.00000
+ 182 -34.04421 1.00000 -34.04421 1.00000
+ 183 -34.04229 1.00000 -34.04229 1.00000
+ 184 -34.04180 1.00000 -34.04180 1.00000
+ 185 -34.04114 1.00000 -34.04114 1.00000
+ 186 -34.02367 1.00000 -34.02367 1.00000
+ 187 -34.02360 1.00000 -34.02360 1.00000
+ 188 -12.70810 1.00000 -12.70810 1.00000
+ 189 -12.12289 1.00000 -12.12289 1.00000
+ 190 -12.11475 1.00000 -12.11475 1.00000
+ 191 -12.05462 1.00000 -12.05462 1.00000
+ 192 -12.03014 1.00000 -12.03014 1.00000
+ 193 -12.00449 1.00000 -12.00449 1.00000
+ 194 -11.99593 1.00000 -11.99593 1.00000
+ 195 -11.96007 1.00000 -11.96007 1.00000
+ 196 -11.92206 1.00000 -11.92206 1.00000
+ 197 -11.86419 1.00000 -11.86419 1.00000
+ 198 -11.83975 1.00000 -11.83975 1.00000
+ 199 -11.82613 1.00000 -11.82613 1.00000
+ 200 -11.74125 1.00000 -11.74125 1.00000
+ 201 -11.64169 1.00000 -11.64169 1.00000
+ 202 -11.62747 1.00000 -11.62747 1.00000
+ 203 -11.62026 1.00000 -11.62026 1.00000
+ 204 -11.56869 1.00000 -11.56869 1.00000
+ 205 -11.47994 1.00000 -11.47994 1.00000
+ 206 -11.45766 1.00000 -11.45766 1.00000
+ 207 -11.44768 1.00000 -11.44768 1.00000
+ 208 -11.42703 1.00000 -11.42703 1.00000
+ 209 -11.41343 1.00000 -11.41343 1.00000
+ 210 -11.41175 1.00000 -11.41175 1.00000
+ 211 -11.40896 1.00000 -11.40896 1.00000
+ 212 -11.38158 1.00000 -11.38158 1.00000
+ 213 -11.33882 1.00000 -11.33882 1.00000
+ 214 -11.32419 1.00000 -11.32419 1.00000
+ 215 -11.31457 1.00000 -11.31457 1.00000
+ 216 -11.30844 1.00000 -11.30844 1.00000
+ 217 -11.30315 1.00000 -11.30315 1.00000
+ 218 -11.29789 1.00000 -11.29789 1.00000
+ 219 -11.28100 1.00000 -11.28100 1.00000
+ 220 -11.27745 1.00000 -11.27745 1.00000
+ 221 -11.26690 1.00000 -11.26690 1.00000
+ 222 -11.25580 1.00000 -11.25580 1.00000
+ 223 -11.25449 1.00000 -11.25449 1.00000
+ 224 -11.24078 1.00000 -11.24078 1.00000
+ 225 -11.23272 1.00000 -11.23272 1.00000
+ 226 -11.21812 1.00000 -11.21812 1.00000
+ 227 -11.21730 1.00000 -11.21730 1.00000
+ 228 -11.20266 1.00000 -11.20266 1.00000
+ 229 -11.19379 1.00000 -11.19379 1.00000
+ 230 -11.06990 1.00000 -11.06990 1.00000
+ 231 -10.95749 1.00000 -10.95749 1.00000
+ 232 -10.93854 1.00000 -10.93854 1.00000
+ 233 -10.91801 1.00000 -10.91801 1.00000
+ 234 -10.89750 1.00000 -10.89750 1.00000
+ 235 -10.89050 1.00000 -10.89050 1.00000
+ 236 0.17218 1.00000 0.17218 1.00000
+ 237 0.17296 1.00000 0.17296 1.00000
+ 238 0.17396 1.00000 0.17396 1.00000
+ 239 0.26731 1.00000 0.26731 1.00000
+ 240 0.71778 1.00000 0.71778 1.00000
+ 241 0.72376 1.00000 0.72376 1.00000
+ 242 0.72415 1.00000 0.72415 1.00000
+ 243 0.99854 1.00000 0.99854 1.00000
+ 244 0.99887 1.00000 0.99887 1.00000
+ 245 1.00807 1.00000 1.00807 1.00000
+ 246 1.00870 1.00000 1.00870 1.00000
+ 247 1.04519 1.00000 1.04519 1.00000
+ 248 1.09432 1.00000 1.09432 1.00000
+ 249 1.17750 1.00000 1.17750 1.00000
+ 250 1.19876 1.00000 1.19876 1.00000
+ 251 1.20367 1.00000 1.20367 1.00000
+ 252 1.23116 1.00000 1.23116 1.00000
+ 253 1.24905 1.00000 1.24905 1.00000
+ 254 1.25242 1.00000 1.25242 1.00000
+ 255 1.26852 1.00000 1.26852 1.00000
+ 256 1.28240 1.00000 1.28240 1.00000
+ 257 1.29593 1.00000 1.29593 1.00000
+ 258 1.30901 1.00000 1.30901 1.00000
+ 259 1.32999 1.00000 1.32999 1.00000
+ 260 1.36088 1.00000 1.36088 1.00000
+ 261 1.37811 1.00000 1.37811 1.00000
+ 262 1.38402 1.00000 1.38402 1.00000
+ 263 1.39012 1.00000 1.39012 1.00000
+ 264 1.41684 1.00000 1.41684 1.00000
+ 265 1.49720 1.00000 1.49720 1.00000
+ 266 1.51177 1.00000 1.51177 1.00000
+ 267 1.54250 1.00000 1.54250 1.00000
+ 268 1.54747 1.00000 1.54747 1.00000
+ 269 1.58872 1.00000 1.58872 1.00000
+ 270 1.70895 1.00000 1.70895 1.00000
+ 271 1.73294 1.00000 1.73294 1.00000
+ 272 1.77459 1.00000 1.77459 1.00000
+ 273 1.78199 1.00000 1.78199 1.00000
+ 274 1.81456 1.00000 1.81456 1.00000
+ 275 1.89544 1.00000 1.89544 1.00000
+ 276 1.93407 1.00000 1.93407 1.00000
+ 277 2.04109 1.00000 2.04109 1.00000
+ 278 2.05157 1.00000 2.05157 1.00000
+ 279 2.07588 1.00000 2.07588 1.00000
+ 280 2.10624 1.00000 2.10624 1.00000
+ 281 2.13857 1.00000 2.13857 1.00000
+ 282 2.16017 1.00000 2.16017 1.00000
+ 283 2.19503 1.00000 2.19503 1.00000
+ 284 2.21552 1.00000 2.21552 1.00000
+ 285 2.21693 1.00000 2.21693 1.00000
+ 286 2.25390 1.00000 2.25390 1.00000
+ 287 2.27227 1.00000 2.27227 1.00000
+ 288 2.35393 1.00000 2.35393 1.00000
+ 289 2.38688 1.00000 2.38688 1.00000
+ 290 2.42721 1.00000 2.42721 1.00000
+ 291 2.50186 1.00000 2.50186 1.00000
+ 292 2.57219 1.00000 2.57219 1.00000
+ 293 2.58499 1.00000 2.58499 1.00000
+ 294 2.61849 1.00000 2.61849 1.00000
+ 295 2.62786 1.00000 2.62786 1.00000
+ 296 2.76406 1.00000 2.76406 1.00000
+ 297 2.88218 1.00000 2.88218 1.00000
+ 298 2.96920 1.00000 2.96920 1.00000
+ 299 2.97559 1.00000 2.97559 1.00000
+ 300 2.98925 1.00000 2.98925 1.00000
+ 301 2.99037 1.00000 2.99037 1.00000
+ 302 3.00202 1.00000 3.00202 1.00000
+ 303 3.00430 1.00000 3.00430 1.00000
+ 304 3.03080 1.00000 3.03080 1.00000
+ 305 3.15039 1.00000 3.15039 1.00000
+ 306 3.15124 1.00000 3.15124 1.00000
+ 307 3.48724 1.00000 3.48724 1.00000
+ 308 3.49108 1.00000 3.49108 1.00000
+ 309 3.51529 1.00000 3.51529 1.00000
+ 310 3.52105 1.00000 3.52105 1.00000
+ 311 3.53852 1.00000 3.53852 1.00000
+ 312 3.54133 1.00000 3.54133 1.00000
+ 313 3.56103 1.00000 3.56103 1.00000
+ 314 3.56346 1.00000 3.56346 1.00000
+ 315 3.57472 1.00000 3.57472 1.00000
+ 316 3.57614 1.00000 3.57614 1.00000
+ 317 3.59871 1.00000 3.59871 1.00000
+ 318 3.66351 1.00000 3.66351 1.00000
+ 319 3.66365 1.00000 3.66365 1.00000
+ 320 3.66577 1.00000 3.66577 1.00000
+ 321 3.68163 1.00000 3.68163 1.00000
+ 322 3.69492 1.00000 3.69492 1.00000
+ 323 3.69810 1.00000 3.69810 1.00000
+ 324 3.72303 1.00000 3.72303 1.00000
+ 325 3.74559 1.00000 3.74559 1.00000
+ 326 3.77540 1.00000 3.77540 1.00000
+ 327 3.78155 1.00000 3.78155 1.00000
+ 328 3.79820 1.00000 3.79820 1.00000
+ 329 3.82730 1.00000 3.82730 1.00000
+ 330 3.83607 0.99999 3.83607 0.99999
+ 331 3.85209 0.99999 3.85209 0.99999
+ 332 3.85520 0.99999 3.85520 0.99999
+ 333 3.85860 0.99999 3.85860 0.99999
+ 334 3.86254 0.99999 3.86254 0.99999
+ 335 3.88204 0.99999 3.88204 0.99999
+ 336 3.89596 0.99999 3.89596 0.99999
+ 337 3.91943 0.99999 3.91943 0.99999
+ 338 3.92167 0.99999 3.92167 0.99999
+ 339 3.92957 0.99999 3.92957 0.99999
+ 340 3.95827 0.99998 3.95827 0.99998
+ 341 3.96749 0.99998 3.96749 0.99998
+ 342 3.97633 0.99998 3.97633 0.99998
+ 343 3.99533 0.99997 3.99533 0.99997
+ 344 3.99960 0.99997 3.99960 0.99997
+ 345 4.03710 0.99996 4.03710 0.99996
+ 346 4.04710 0.99996 4.04710 0.99996
+ 347 4.05665 0.99995 4.05665 0.99995
+ 348 4.05742 0.99995 4.05742 0.99995
+ 349 4.10422 0.99992 4.10422 0.99992
+ 350 4.10896 0.99992 4.10896 0.99992
+ 351 4.11782 0.99991 4.11782 0.99991
+ 352 4.14147 0.99989 4.14147 0.99989
+ 353 4.15086 0.99988 4.15086 0.99988
+ 354 4.16470 0.99986 4.16470 0.99986
+ 355 4.18346 0.99983 4.18346 0.99983
+ 356 4.19440 0.99981 4.19440 0.99981
+ 357 4.20372 0.99979 4.20372 0.99979
+ 358 4.20780 0.99978 4.20780 0.99978
+ 359 4.24226 0.99969 4.24226 0.99969
+ 360 4.24931 0.99967 4.24931 0.99967
+ 361 4.25895 0.99963 4.25895 0.99963
+ 362 4.26203 0.99962 4.26203 0.99962
+ 363 4.27324 0.99958 4.27324 0.99958
+ 364 4.32936 0.99926 4.32936 0.99926
+ 365 4.34600 0.99913 4.34600 0.99913
+ 366 4.41464 0.99826 4.41464 0.99826
+ 367 4.43948 0.99778 4.43948 0.99778
+ 368 4.44719 0.99760 4.44719 0.99760
+ 369 4.48213 0.99660 4.48213 0.99660
+ 370 4.54076 0.99390 4.54076 0.99390
+ 371 4.56045 0.99258 4.56045 0.99258
+ 372 4.56598 0.99216 4.56598 0.99216
+ 373 4.58950 0.99011 4.58950 0.99011
+ 374 4.60125 0.98889 4.60125 0.98889
+ 375 4.80882 0.91780 4.80882 0.91780
+ 376 4.85975 0.87029 4.85975 0.87029
+ 377 4.93322 0.76294 4.93322 0.76294
+ 378 4.93535 0.75907 4.93535 0.75907
+ 379 4.94170 0.74726 4.94170 0.74726
+ 380 9.70420 0.00000 9.70420 0.00000
+ 381 12.10602 0.00000 12.10602 0.00000
+ 382 12.12932 0.00000 12.12932 0.00000
+ 383 12.70891 0.00000 12.70891 0.00000
+ 384 12.71338 0.00000 12.71338 0.00000
+ 385 12.82089 0.00000 12.82089 0.00000
+ 386 12.83440 0.00000 12.83440 0.00000
+ 387 12.84799 0.00000 12.84799 0.00000
+ 388 12.85041 0.00000 12.85041 0.00000
+ 389 12.93280 0.00000 12.93280 0.00000
+ 390 12.94315 0.00000 12.94315 0.00000
+ 391 12.97076 0.00000 12.97076 0.00000
+ 392 13.03728 0.00000 13.03728 0.00000
+ 393 13.30101 0.00000 13.30101 0.00000
+ 394 13.34462 0.00000 13.34462 0.00000
+ 395 13.37757 0.00000 13.37757 0.00000
+ 396 13.47128 0.00000 13.47128 0.00000
+ 397 14.10362 0.00000 14.10362 0.00000
+ 398 14.13893 0.00000 14.13893 0.00000
+ 399 14.14668 0.00000 14.14668 0.00000
+ 400 14.15889 0.00000 14.15889 0.00000
+ 401 14.17153 0.00000 14.17153 0.00000
+ 402 14.18269 0.00000 14.18269 0.00000
+ 403 14.26701 0.00000 14.26701 0.00000
+ 404 14.74422 0.00000 14.74422 0.00000
+ 405 14.74488 0.00000 14.74488 0.00000
+ 406 14.76111 0.00000 14.76111 0.00000
+ 407 14.77998 0.00000 14.77998 0.00000
+ 408 14.78256 0.00000 14.78256 0.00000
+ 409 14.81070 0.00000 14.81070 0.00000
+ 410 14.99267 0.00000 14.99267 0.00000
+ 411 15.00591 0.00000 15.00591 0.00000
+ 412 15.08096 0.00000 15.08096 0.00000
+ 413 15.09591 0.00000 15.09591 0.00000
+ 414 15.11430 0.00000 15.11430 0.00000
+ 415 15.15346 0.00000 15.15346 0.00000
+ 416 15.16730 0.00000 15.16730 0.00000
+ 417 15.37774 0.00000 15.37774 0.00000
+ 418 15.41623 0.00000 15.41623 0.00000
+ 419 15.47223 0.00000 15.47223 0.00000
+ 420 15.49772 0.00000 15.49772 0.00000
+ 421 15.50560 0.00000 15.50560 0.00000
+ 422 15.52807 0.00000 15.52807 0.00000
+ 423 15.55876 0.00000 15.55876 0.00000
+ 424 15.58987 0.00000 15.58987 0.00000
+ 425 15.59465 0.00000 15.59465 0.00000
+ 426 15.66549 0.00000 15.66549 0.00000
+ 427 15.67306 0.00000 15.67306 0.00000
+ 428 15.69676 0.00000 15.69676 0.00000
+ 429 15.70223 0.00000 15.70223 0.00000
+ 430 15.74013 0.00000 15.74013 0.00000
+ 431 16.10521 0.00000 16.10521 0.00000
+ 432 16.13458 0.00000 16.13458 0.00000
+ 433 16.18783 0.00000 16.18783 0.00000
+ 434 16.20569 0.00000 16.20569 0.00000
+ 435 16.24668 0.00000 16.24668 0.00000
+ 436 16.25059 0.00000 16.25059 0.00000
+ 437 16.29648 0.00000 16.29648 0.00000
+ 438 16.30781 0.00000 16.30781 0.00000
+ 439 16.53966 0.00000 16.53966 0.00000
+ 440 16.54772 0.00000 16.54772 0.00000
+ 441 16.58362 0.00000 16.58362 0.00000
+ 442 16.61285 0.00000 16.61285 0.00000
+ 443 16.61885 0.00000 16.61885 0.00000
+ 444 16.62310 0.00000 16.62310 0.00000
+ 445 16.67086 0.00000 16.67086 0.00000
+ 446 16.68997 0.00000 16.68997 0.00000
+ 447 16.69472 0.00000 16.69472 0.00000
+ 448 16.71607 0.00000 16.71607 0.00000
+ 449 16.74424 0.00000 16.74424 0.00000
+ 450 16.75007 0.00000 16.75007 0.00000
+ 451 16.81218 0.00000 16.81218 0.00000
+ 452 16.84211 0.00000 16.84211 0.00000
+ 453 17.03114 0.00000 17.03114 0.00000
+ 454 17.03567 0.00000 17.03567 0.00000
+ 455 17.07311 0.00000 17.07311 0.00000
+ 456 17.09117 0.00000 17.09117 0.00000
+ 457 17.12057 0.00000 17.12057 0.00000
+ 458 17.27107 0.00000 17.27107 0.00000
+
+Fermi level: 5.05011
+
+Gap: 4.763 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00239 -0.00688 -0.00162
+ 1 Mg 0.00283 0.00048 -0.00156
+ 2 Mg -0.00160 0.00621 0.00382
+ 3 Mg 0.02780 0.00470 -0.01534
+ 4 Mg 0.02631 0.00835 -0.00556
+ 5 Mg -0.00900 -0.00340 0.02415
+ 6 Mg 0.00432 -0.00009 0.00909
+ 7 Mg 0.00038 0.00006 -0.00021
+ 8 Mg 0.00000 0.00000 0.00000
+ 9 Mg 0.02723 0.03811 0.01596
+ 10 Mg -0.02536 -0.00241 -0.00518
+ 11 Mg -0.00770 0.02143 0.00133
+ 12 Mg -0.01874 -0.00317 0.01035
+ 13 Mg -0.00000 0.00000 0.00000
+ 14 Mg 0.01616 -0.02643 0.02118
+ 15 Mg -0.01792 0.00816 -0.01487
+ 16 Mg 0.01006 -0.03181 -0.03655
+ 17 Mg 0.00539 0.00009 0.00850
+ 18 Mg 0.00000 0.00000 0.00000
+ 19 Mg -0.00539 -0.00009 -0.00850
+ 20 Mg 0.00767 0.00984 0.01690
+ 21 Mg 0.00542 -0.01028 0.02177
+ 22 Mg 0.01988 -0.00055 -0.01994
+ 23 Mg -0.00048 0.02265 -0.00265
+ 24 Mg 0.00000 0.00000 -0.00000
+ 25 Mg 0.00048 -0.02265 0.00265
+ 26 Mg -0.01988 0.00055 0.01994
+ 27 Mg -0.00542 0.01028 -0.02177
+ 28 Mg -0.00767 -0.00984 -0.01690
+ 29 Mg -0.00038 -0.00006 0.00021
+ 30 Mg -0.00432 0.00009 -0.00909
+ 31 Mg -0.01006 0.03181 0.03655
+ 32 Mg 0.01792 -0.00816 0.01487
+ 33 Mg -0.01616 0.02643 -0.02118
+ 34 Mg 0.01874 0.00317 -0.01035
+ 35 Mg 0.00770 -0.02143 -0.00133
+ 36 Mg 0.00000 0.00000 0.00000
+ 37 Mg 0.02536 0.00241 0.00518
+ 38 Mg -0.02723 -0.03811 -0.01596
+ 39 Mg -0.00283 -0.00048 0.00156
+ 40 Mg 0.00000 0.00000 0.00000
+ 41 Mg 0.00900 0.00340 -0.02415
+ 42 Mg -0.02631 -0.00835 0.00556
+ 43 Mg -0.02780 -0.00470 0.01534
+ 44 Mg 0.00000 0.00000 -0.00000
+ 45 Mg 0.00160 -0.00621 -0.00382
+ 46 Mg 0.00239 0.00688 0.00162
+ 47 O -0.03370 0.02019 -0.02997
+ 48 O 0.02583 0.00113 -0.03478
+ 49 O 0.01675 0.00262 -0.01510
+ 50 O -0.00289 0.00210 -0.00052
+ 51 O -0.02583 -0.00113 0.03478
+ 52 O -0.01667 -0.00648 0.04415
+ 53 O 0.03370 -0.02019 0.02997
+ 54 O -0.01520 -0.02677 0.02854
+ 55 O -0.04654 -0.00420 -0.00926
+ 56 O 0.00289 -0.00210 0.00052
+ 57 O 0.02175 0.01461 -0.03274
+ 58 O -0.01675 -0.00262 0.01510
+ 59 O -0.00389 -0.00407 0.02415
+ 60 O 0.04169 -0.00388 -0.00228
+ 61 O 0.02102 0.00789 0.04049
+ 62 O -0.00740 0.00711 0.01638
+ 63 O -0.03802 0.01777 0.00084
+ 64 O 0.01309 -0.02367 0.04134
+ 65 O 0.01074 -0.01889 0.01368
+ 66 O -0.01546 -0.01098 -0.00376
+ 67 O 0.01847 -0.03033 0.02417
+ 68 O 0.03041 -0.03627 0.00964
+ 69 O -0.02298 -0.00047 -0.00932
+ 70 O 0.02155 0.00385 -0.00604
+ 71 O 0.00105 0.04610 0.01602
+ 72 O -0.00197 0.04108 -0.02534
+ 73 O 0.04200 0.01034 -0.00267
+ 74 O 0.01546 0.01098 0.00376
+ 75 O -0.01074 0.01889 -0.01368
+ 76 O 0.03802 -0.01777 -0.00084
+ 77 O 0.00740 -0.00711 -0.01638
+ 78 O -0.02102 -0.00789 -0.04049
+ 79 O -0.00048 -0.00267 0.00238
+ 80 O 0.00197 -0.04108 0.02534
+ 81 O -0.00105 -0.04610 -0.01602
+ 82 O 0.02298 0.00047 0.00932
+ 83 O -0.03041 0.03627 -0.00964
+ 84 O -0.01847 0.03033 -0.02417
+ 85 O 0.04654 0.00420 0.00926
+ 86 O 0.01520 0.02677 -0.02854
+ 87 O -0.04200 -0.01034 0.00267
+ 88 O 0.01667 0.00648 -0.04415
+ 89 O -0.04169 0.00388 0.00228
+ 90 O 0.00389 0.00407 -0.02415
+ 91 O 0.00048 0.00267 -0.00238
+ 92 O -0.02175 -0.01461 0.03274
+ 93 O -0.01309 0.02367 -0.04134
+ 94 O -0.02155 -0.00385 0.00604
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 5.651 5.556 0.9% |
+ Symmetrize density: 0.095 0.095 0.0% |
+Forces: 36.775 36.775 5.7% |-|
+Hamiltonian: 9.828 0.021 0.0% |
+ Atomic: 3.388 0.243 0.0% |
+ XC Correction: 3.145 3.145 0.5% |
+ Calculate atomic Hamiltonians: 5.114 5.114 0.8% |
+ Communicate: 0.001 0.001 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.006 0.006 0.0% |
+ XC 3D grid: 1.297 1.297 0.2% |
+LCAO initialization: 18.812 0.045 0.0% |
+ LCAO eigensolver: 1.709 0.001 0.0% |
+ Calculate projections: 0.014 0.014 0.0% |
+ DenseAtomicCorrection: 0.009 0.009 0.0% |
+ Distribute overlap matrix: 0.060 0.060 0.0% |
+ Orbital Layouts: 0.144 0.144 0.0% |
+ Potential matrix: 1.482 1.482 0.2% |
+ LCAO to grid: 16.503 16.503 2.6% ||
+ Set positions (LCAO WFS): 0.555 0.087 0.0% |
+ Basic WFS set positions: 0.006 0.006 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.235 0.235 0.0% |
+ ST tci: 0.101 0.101 0.0% |
+ mktci: 0.126 0.126 0.0% |
+PWDescriptor: 0.398 0.398 0.1% |
+Redistribute: 0.024 0.024 0.0% |
+SCF-cycle: 563.885 0.177 0.0% |
+ Davidson: 384.606 97.997 15.2% |-----|
+ Apply H: 21.787 20.481 3.2% ||
+ HMM T: 1.306 1.306 0.2% |
+ Subspace diag: 54.714 0.036 0.0% |
+ calc_h_matrix: 31.895 10.065 1.6% ||
+ Apply H: 21.830 20.461 3.2% ||
+ HMM T: 1.369 1.369 0.2% |
+ diagonalize: 8.171 8.171 1.3% ||
+ rotate_psi: 14.612 14.612 2.3% ||
+ calc. matrices: 101.293 57.580 8.9% |---|
+ Apply H: 43.713 40.963 6.3% |--|
+ HMM T: 2.750 2.750 0.4% |
+ diagonalize: 79.593 79.593 12.3% |----|
+ rotate_psi: 29.223 29.223 4.5% |-|
+ Density: 69.146 0.002 0.0% |
+ Atomic density matrices: 0.776 0.776 0.1% |
+ Mix: 56.360 56.360 8.7% |--|
+ Multipole moments: 0.026 0.026 0.0% |
+ Pseudo density: 11.982 10.816 1.7% ||
+ Symmetrize density: 1.167 1.167 0.2% |
+ Hamiltonian: 106.834 0.223 0.0% |
+ Atomic: 36.508 4.071 0.6% |
+ XC Correction: 32.437 32.437 5.0% |-|
+ Calculate atomic Hamiltonians: 56.104 56.104 8.7% |--|
+ Communicate: 0.008 0.008 0.0% |
+ Poisson: 0.065 0.065 0.0% |
+ XC 3D grid: 13.927 13.927 2.2% ||
+ Orthonormalize: 3.122 0.005 0.0% |
+ calc_s_matrix: 0.466 0.466 0.1% |
+ inverse-cholesky: 0.119 0.119 0.0% |
+ projections: 1.835 1.835 0.3% |
+ rotate_psi_s: 0.697 0.697 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 10.731 10.731 1.7% ||
+-------------------------------------------------------------------
+Total: 646.105 100.0%
+
+Memory usage: 575.73 MiB
+Date: Mon May 25 16:29:34 2026
diff --git a/tests/data/gpaw_mgo_test/v_Mg_0/relax.py b/tests/data/gpaw_mgo_test/v_Mg_0/relax.py
new file mode 100644
index 000000000..5833a6c6e
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_0/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=400),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=0,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/v_Mg_0/relax.traj b/tests/data/gpaw_mgo_test/v_Mg_0/relax.traj
new file mode 100644
index 000000000..29feae417
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_0/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_0/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/v_Mg_0/relaxed.gpw.gz
new file mode 100644
index 000000000..62c22ea4b
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_Mg_0/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/v_Mg_0/structure.cif b/tests/data/gpaw_mgo_test/v_Mg_0/structure.cif
new file mode 100644
index 000000000..8e3781fe5
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_Mg_0/structure.cif
@@ -0,0 +1,121 @@
+# generated using pymatgen
+data_Mg47O48
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.27315998
+_cell_length_b 10.27315998
+_cell_length_c 10.27315998
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg47O48
+_chemical_formula_sum 'Mg47 O48'
+_cell_volume 885.25120061
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg32 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg33 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg34 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg35 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg36 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg37 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg38 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg39 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg40 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg41 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg42 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg43 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg44 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg45 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg46 1 0.91666667 0.75000000 0.08333333 1.0
+ O O47 1 0.70833333 0.12500000 0.54166667 1.0
+ O O48 1 0.79166667 0.87500000 0.45833333 1.0
+ O O49 1 0.70833333 0.62500000 0.54166667 1.0
+ O O50 1 0.79166667 0.37500000 0.45833333 1.0
+ O O51 1 0.20833333 0.12500000 0.54166667 1.0
+ O O52 1 0.87500000 0.12500000 0.37500000 1.0
+ O O53 1 0.29166667 0.87500000 0.45833333 1.0
+ O O54 1 0.95833333 0.87500000 0.29166667 1.0
+ O O55 1 0.62500000 0.87500000 0.12500000 1.0
+ O O56 1 0.20833333 0.62500000 0.54166667 1.0
+ O O57 1 0.87500000 0.62500000 0.37500000 1.0
+ O O58 1 0.29166667 0.37500000 0.45833333 1.0
+ O O59 1 0.95833333 0.37500000 0.29166667 1.0
+ O O60 1 0.62500000 0.37500000 0.12500000 1.0
+ O O61 1 0.37500000 0.12500000 0.37500000 1.0
+ O O62 1 0.04166667 0.12500000 0.20833333 1.0
+ O O63 1 0.70833333 0.12500000 0.04166667 1.0
+ O O64 1 0.45833333 0.87500000 0.29166667 1.0
+ O O65 1 0.12500000 0.87500000 0.12500000 1.0
+ O O66 1 0.79166667 0.87500000 0.95833333 1.0
+ O O67 1 0.37500000 0.62500000 0.37500000 1.0
+ O O68 1 0.04166667 0.62500000 0.20833333 1.0
+ O O69 1 0.70833333 0.62500000 0.04166667 1.0
+ O O70 1 0.45833333 0.37500000 0.29166667 1.0
+ O O71 1 0.12500000 0.37500000 0.12500000 1.0
+ O O72 1 0.79166667 0.37500000 0.95833333 1.0
+ O O73 1 0.54166667 0.12500000 0.20833333 1.0
+ O O74 1 0.20833333 0.12500000 0.04166667 1.0
+ O O75 1 0.87500000 0.12500000 0.87500000 1.0
+ O O76 1 0.29166667 0.87500000 0.95833333 1.0
+ O O77 1 0.95833333 0.87500000 0.79166667 1.0
+ O O78 1 0.62500000 0.87500000 0.62500000 1.0
+ O O79 1 0.54166667 0.62500000 0.20833333 1.0
+ O O80 1 0.20833333 0.62500000 0.04166667 1.0
+ O O81 1 0.87500000 0.62500000 0.87500000 1.0
+ O O82 1 0.29166667 0.37500000 0.95833333 1.0
+ O O83 1 0.95833333 0.37500000 0.79166667 1.0
+ O O84 1 0.62500000 0.37500000 0.62500000 1.0
+ O O85 1 0.37500000 0.12500000 0.87500000 1.0
+ O O86 1 0.04166667 0.12500000 0.70833333 1.0
+ O O87 1 0.45833333 0.87500000 0.79166667 1.0
+ O O88 1 0.12500000 0.87500000 0.62500000 1.0
+ O O89 1 0.37500000 0.62500000 0.87500000 1.0
+ O O90 1 0.04166667 0.62500000 0.70833333 1.0
+ O O91 1 0.45833333 0.37500000 0.79166667 1.0
+ O O92 1 0.12500000 0.37500000 0.62500000 1.0
+ O O93 1 0.54166667 0.12500000 0.70833333 1.0
+ O O94 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/data/gpaw_mgo_test/v_O_+2/gpaw_output.txt b/tests/data/gpaw_mgo_test/v_O_+2/gpaw_output.txt
new file mode 100644
index 000000000..01d1a61a5
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_O_+2/gpaw_output.txt
@@ -0,0 +1,15325 @@
+
+ ___ ___ ___ _ _ _
+ | | |_ | | | |
+ | | | | | . | | | |
+ |__ | _|___|_____| 25.7.0
+ |___|_|
+
+User: sblisesivdin@feynman
+Date: Mon Jun 22 20:28:15 2026
+Arch: x86_64
+Pid: 260651
+CWD: /home/sblisesivdin/GithubRepos/doped/examples/MgO_with_GPAW/v_O_+2
+Python: 3.12.3
+gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/gpaw
+_gpaw: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/
+ _gpaw.cpython-312-x86_64-linux-gnu.so
+ase: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/ase (version 3.28.0)
+numpy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/numpy (version 2.4.4)
+scipy: /home/sblisesivdin/.venv_nw/lib/python3.12/site-packages/scipy (version 1.17.1)
+libxc: 5.2.3
+units: Angstrom and eV
+cores: 8
+OpenMP: False
+OMP_NUM_THREADS: 1
+
+Input parameters:
+ charge: 2
+ convergence: {}
+ kpts: {gamma: True,
+ size: (1, 1, 1)}
+ mode: {ecut: 250.0,
+ name: pw}
+ spinpol: True
+ xc: PBE
+
+System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms
+
+Initialize ...
+
+species:
+ Mg:
+ name: Magnesium
+ id: b56b6cab5149d5bf22ad04c2f71a3023
+ Z: 12.0
+ valence: 10
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/Mg.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.33,
+ lmax: 2}
+ cutoffs: {filter: 1.86,
+ core: 0.54}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -79.840 1.090
+ - 3s(2.00) -4.705 1.090
+ - 2p(6.00) -46.613 1.085
+ - 3p(0.00) -1.330 1.085
+ - d 0.000 1.037
+
+ # Using partial waves for Mg as LCAO basis
+
+ O:
+ name: Oxygen
+ id: 32ecd46bf208036f09c70b0ec9a88b78
+ Z: 8.0
+ valence: 6
+ core: 2
+ charge: 0.0
+ file: /home/sblisesivdin/.gpaw/gpaw-setups/gpaw-setups-24.11.0/O.PBE.gz
+ compensation charges: {type: gauss,
+ rc: 0.21,
+ lmax: 2}
+ cutoffs: {filter: 1.17,
+ core: 0.83}
+ projectors:
+ # energy rcut
+ - 2s(2.00) -23.961 0.688
+ - 2p(4.00) -9.029 0.598
+ - s 3.251 0.688
+ - p 18.182 0.598
+ - d 0.000 0.619
+
+ # Using partial waves for O as LCAO basis
+
+Reference energy: -357503.012810 # eV
+
+Spin-polarized calculation.
+Initial magnetic moment: 0.000000
+
+Convergence criteria:
+ Maximum [total energy] change in last 3 cyles: 0.0005 eV / valence electron
+ Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
+ Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
+ Maximum number of scf [iter]ations: 333
+ (Square brackets indicate name in SCF output, whereas a 'c' in
+ the SCF output indicates the quantity has converged.)
+
+Symmetries present (total): 2
+
+ ( 1 0 0) ( 0 0 1)
+ ( 0 1 0) ( 0 1 0)
+ ( 0 0 1) ( 1 0 0)
+
+1 k-point (Gamma)
+1 k-point in the irreducible part of the Brillouin zone
+ k-points in crystal coordinates weights
+ 0: 0.00000000 0.00000000 0.00000000 1/1
+
+Wave functions: Plane wave expansion
+ Cutoff energy: 250.000 eV
+ Number of coefficients: 8021 (reduced to 4011)
+ Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
+ Using FFTW library
+ ScaLapack parameters: grid=1x1, blocksize=None
+ Wavefunction extrapolation:
+ Improved wavefunction reuse through dual PAW basis
+
+Occupation numbers: Fermi-Dirac:
+ width: 0.1000 # eV
+
+
+Eigensolver
+ Davidson(niter=2)
+
+Densities:
+ Coarse grid: 40*40*40 grid
+ Fine grid: 80*80*80 grid
+ Total Charge: 2.000000
+
+Density mixing:
+ Method: difference
+ Backend: pulay
+ Linear mixing parameter: 0.05
+ old densities: 5
+ Damping of long wavelength oscillations: 50
+
+Hamiltonian:
+ XC and Coulomb potentials evaluated on a 80*80*80 grid
+ Using the PBE Exchange-Correlation functional
+ External potential:
+ NoExternalPotential
+Poisson solver:
+ Uniform background charge: 2.000 electrons
+
+
+XC parameters: PBE with 2 nearest neighbor stencil
+
+Memory estimate:
+ Process memory now: 176.40 MiB
+ Calculator: 35.15 MiB
+ Density: 4.32 MiB
+ Arrays: 2.14 MiB
+ Localized functions: 1.33 MiB
+ Mixer: 0.85 MiB
+ Hamiltonian: 1.62 MiB
+ Arrays: 1.59 MiB
+ XC: 0.00 MiB
+ Poisson: 0.00 MiB
+ vbar: 0.03 MiB
+ Wavefunctions: 29.20 MiB
+ Arrays psit_nG: 7.05 MiB
+ Eigensolver: 19.72 MiB
+ Projections: 1.08 MiB
+ Projectors: 0.07 MiB
+ PW-descriptor: 1.28 MiB
+
+Total number of cores used: 8
+Domain decomposition: 2 x 2 x 2
+
+Number of atoms: 95
+Number of atomic orbitals: 572
+Number of bands in calculation: 460
+Number of valence electrons: 760
+Bands to converge: occupied
+
+... initialized
+
+Initializing position-dependent things.
+
+Density initialized from atomic densities
+Creating initial wave functions:
+ 460 bands from LCAO basis set
+
+
+
+
+
+
+ O O
+ Mg OMg O
+ O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.296813 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156176 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.437451 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859363 0.145259 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718725 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578088 -2.178882 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.000000 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000000 5.229317 7.827819 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718725 2.905176 7.116199 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.859363 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.874901 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437451 0.581035 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.859363 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.718725 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.156176 -1.743106 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578088 -1.307329 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000000 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578088 5.665093 6.404579 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg 0.000000 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.296813 3.340952 5.692959 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.718725 3.776729 4.269719 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.859363 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015539 1.016812 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.437451 1.452588 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859363 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.156176 -0.871553 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.578088 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.156176 6.100870 4.981339 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.578088 6.536646 3.558099 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.000000 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.296813 4.212505 2.846480 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.718725 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859363 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015539 1.888364 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437451 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734264 -0.435776 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156176 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.156176 6.972422 2.134860 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.578088 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.874901 4.648282 1.423240 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.296813 5.084058 0.000000 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.593627 2.324141 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.734264 7.408199 0.711620 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.296813 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296813 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.437451 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.156176 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.859363 -0.145259 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.859363 7.698716 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.874901 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.296813 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.718725 4.938799 4.625529 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.000000 2.614658 3.913909 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.734264 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.156176 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.859363 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.874901 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.718725 8.134493 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.859363 8.570269 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.718725 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.718725 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015539 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.578088 3.050435 2.490670 ( 0.0000, 0.0000, 0.0000)
+ 71 O -0.000000 3.486211 1.067430 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.296813 0.726294 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.718725 1.162070 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.437451 6.391387 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.296813 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.718725 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.437451 5.810352 1.779050 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.859363 6.246128 0.355810 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.578088 1.307329 8.183629 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.156176 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.437451 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859363 6.827164 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.437451 7.262940 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296813 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 91 O -0.000000 1.743106 6.760389 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.578088 2.178882 5.337149 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.718725 -0.581035 6.048769 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.859363 4.503023 6.048769 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:28:32 30.291679 +0.0000
+iter: 2 20:28:36 32.649893 -1.50 -1.08 +0.0000
+iter: 3 20:28:41 52.144330 -1.43 -1.11 +0.0000
+iter: 4 20:28:45 52.727334 -2.17 -1.55 -0.0000
+iter: 5 20:28:50 56.893280 -2.26 -1.80 -0.0000
+iter: 6 20:28:54 58.114635 -2.63 -2.03 -0.0000
+iter: 7 20:28:58 58.088087 -2.73 -2.12 -0.0000
+iter: 8 20:29:03 58.196097c -3.51 -2.30 -0.0000
+iter: 9 20:29:07 58.192629c -3.39 -2.49 -0.0000
+iter: 10 20:29:12 58.274875c -4.16 -2.69 -0.0000
+iter: 11 20:29:16 58.213010c -4.48 -2.73 -0.0000
+iter: 12 20:29:21 58.316862c -3.55 -2.68 -0.0000
+iter: 13 20:29:25 58.330734c -4.62 -3.08 -0.0000
+iter: 14 20:29:30 58.313222c -4.17 -3.11 -0.0000
+iter: 15 20:29:34 58.336421c -4.60 -3.08 -0.0000
+iter: 16 20:29:38 58.329579c -5.77 -3.34 -0.0000
+iter: 17 20:29:43 58.331066c -6.55 -3.35 -0.0000
+iter: 18 20:29:47 58.334129c -5.72 -3.38 -0.0000
+iter: 19 20:29:52 58.332773c -5.83 -3.53 -0.0000
+iter: 20 20:29:56 58.332239c -6.41 -3.70 -0.0000
+iter: 21 20:30:01 58.331600c -5.89 -3.83 -0.0000
+iter: 22 20:30:05 58.331361c -6.97 -4.02c -0.0000
+iter: 23 20:30:10 58.331362c -6.72 -4.08c -0.0000
+iter: 24 20:30:14 58.331783c -7.21 -4.51c -0.0000
+iter: 25 20:30:19 58.331872c -8.14c -4.70c -0.0000
+
+Converged after 25 iterations.
+
+Dipole moment: (-0.322806, 0.773178, -0.348001) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1313.550870
+Potential: +1840.826255
+External: +0.000000
+XC: -480.376263
+Entropy (-ST): -0.284280
+Local: +11.574890
+SIC: +0.000000
+--------------------------
+Free energy: +58.189732
+Extrapolated: +58.331872
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.80697 1.00000 -67.80697 1.00000
+ 1 -67.80498 1.00000 -67.80498 1.00000
+ 2 -67.80422 1.00000 -67.80422 1.00000
+ 3 -67.80381 1.00000 -67.80381 1.00000
+ 4 -67.80360 1.00000 -67.80360 1.00000
+ 5 -67.80306 1.00000 -67.80306 1.00000
+ 6 -66.92464 1.00000 -66.92464 1.00000
+ 7 -66.92409 1.00000 -66.92409 1.00000
+ 8 -66.92360 1.00000 -66.92360 1.00000
+ 9 -66.92359 1.00000 -66.92359 1.00000
+ 10 -66.91262 1.00000 -66.91262 1.00000
+ 11 -66.91239 1.00000 -66.91239 1.00000
+ 12 -66.90756 1.00000 -66.90756 1.00000
+ 13 -66.90730 1.00000 -66.90730 1.00000
+ 14 -66.77866 1.00000 -66.77866 1.00000
+ 15 -66.77732 1.00000 -66.77732 1.00000
+ 16 -66.77658 1.00000 -66.77658 1.00000
+ 17 -66.77623 1.00000 -66.77623 1.00000
+ 18 -66.77186 1.00000 -66.77186 1.00000
+ 19 -66.77140 1.00000 -66.77140 1.00000
+ 20 -66.77104 1.00000 -66.77104 1.00000
+ 21 -66.77085 1.00000 -66.77085 1.00000
+ 22 -66.76770 1.00000 -66.76770 1.00000
+ 23 -66.76690 1.00000 -66.76690 1.00000
+ 24 -66.76671 1.00000 -66.76671 1.00000
+ 25 -66.76603 1.00000 -66.76603 1.00000
+ 26 -66.76191 1.00000 -66.76191 1.00000
+ 27 -66.76078 1.00000 -66.76078 1.00000
+ 28 -66.76024 1.00000 -66.76024 1.00000
+ 29 -66.75958 1.00000 -66.75958 1.00000
+ 30 -66.73569 1.00000 -66.73569 1.00000
+ 31 -66.73526 1.00000 -66.73526 1.00000
+ 32 -66.73475 1.00000 -66.73475 1.00000
+ 33 -66.73472 1.00000 -66.73472 1.00000
+ 34 -66.72016 1.00000 -66.72016 1.00000
+ 35 -66.71904 1.00000 -66.71904 1.00000
+ 36 -66.71863 1.00000 -66.71863 1.00000
+ 37 -66.71794 1.00000 -66.71794 1.00000
+ 38 -66.61788 1.00000 -66.61788 1.00000
+ 39 -66.61764 1.00000 -66.61764 1.00000
+ 40 -66.61154 1.00000 -66.61154 1.00000
+ 41 -66.61066 1.00000 -66.61066 1.00000
+ 42 -66.60993 1.00000 -66.60993 1.00000
+ 43 -66.60958 1.00000 -66.60958 1.00000
+ 44 -66.58982 1.00000 -66.58982 1.00000
+ 45 -66.58951 1.00000 -66.58951 1.00000
+ 46 -66.58901 1.00000 -66.58901 1.00000
+ 47 -66.58900 1.00000 -66.58900 1.00000
+ 48 -34.62176 1.00000 -34.62176 1.00000
+ 49 -34.60090 1.00000 -34.60090 1.00000
+ 50 -34.60007 1.00000 -34.60007 1.00000
+ 51 -34.59999 1.00000 -34.59999 1.00000
+ 52 -34.58504 1.00000 -34.58504 1.00000
+ 53 -34.58441 1.00000 -34.58441 1.00000
+ 54 -34.52298 1.00000 -34.52298 1.00000
+ 55 -34.52245 1.00000 -34.52245 1.00000
+ 56 -34.52198 1.00000 -34.52198 1.00000
+ 57 -34.50679 1.00000 -34.50679 1.00000
+ 58 -34.50663 1.00000 -34.50663 1.00000
+ 59 -34.50618 1.00000 -34.50618 1.00000
+ 60 -34.50481 1.00000 -34.50481 1.00000
+ 61 -34.50461 1.00000 -34.50461 1.00000
+ 62 -34.50449 1.00000 -34.50449 1.00000
+ 63 -34.49169 1.00000 -34.49169 1.00000
+ 64 -34.49099 1.00000 -34.49099 1.00000
+ 65 -34.49086 1.00000 -34.49086 1.00000
+ 66 -33.66790 1.00000 -33.66790 1.00000
+ 67 -33.66782 1.00000 -33.66782 1.00000
+ 68 -33.66693 1.00000 -33.66693 1.00000
+ 69 -33.66546 1.00000 -33.66546 1.00000
+ 70 -33.66537 1.00000 -33.66537 1.00000
+ 71 -33.66424 1.00000 -33.66424 1.00000
+ 72 -33.66363 1.00000 -33.66363 1.00000
+ 73 -33.66331 1.00000 -33.66331 1.00000
+ 74 -33.66258 1.00000 -33.66258 1.00000
+ 75 -33.66226 1.00000 -33.66226 1.00000
+ 76 -33.66192 1.00000 -33.66192 1.00000
+ 77 -33.66141 1.00000 -33.66141 1.00000
+ 78 -33.65519 1.00000 -33.65519 1.00000
+ 79 -33.65317 1.00000 -33.65317 1.00000
+ 80 -33.65267 1.00000 -33.65267 1.00000
+ 81 -33.65175 1.00000 -33.65175 1.00000
+ 82 -33.65133 1.00000 -33.65133 1.00000
+ 83 -33.65092 1.00000 -33.65092 1.00000
+ 84 -33.65040 1.00000 -33.65040 1.00000
+ 85 -33.64792 1.00000 -33.64792 1.00000
+ 86 -33.64790 1.00000 -33.64790 1.00000
+ 87 -33.64722 1.00000 -33.64722 1.00000
+ 88 -33.64631 1.00000 -33.64631 1.00000
+ 89 -33.64580 1.00000 -33.64580 1.00000
+ 90 -33.54729 1.00000 -33.54729 1.00000
+ 91 -33.53677 1.00000 -33.53677 1.00000
+ 92 -33.53366 1.00000 -33.53366 1.00000
+ 93 -33.53354 1.00000 -33.53354 1.00000
+ 94 -33.53205 1.00000 -33.53205 1.00000
+ 95 -33.52997 1.00000 -33.52997 1.00000
+ 96 -33.52930 1.00000 -33.52930 1.00000
+ 97 -33.52820 1.00000 -33.52820 1.00000
+ 98 -33.52655 1.00000 -33.52655 1.00000
+ 99 -33.52395 1.00000 -33.52395 1.00000
+ 100 -33.52254 1.00000 -33.52254 1.00000
+ 101 -33.52233 1.00000 -33.52233 1.00000
+ 102 -33.52198 1.00000 -33.52198 1.00000
+ 103 -33.52093 1.00000 -33.52093 1.00000
+ 104 -33.51716 1.00000 -33.51716 1.00000
+ 105 -33.51635 1.00000 -33.51635 1.00000
+ 106 -33.51426 1.00000 -33.51426 1.00000
+ 107 -33.51347 1.00000 -33.51347 1.00000
+ 108 -33.51304 1.00000 -33.51304 1.00000
+ 109 -33.51258 1.00000 -33.51258 1.00000
+ 110 -33.51178 1.00000 -33.51178 1.00000
+ 111 -33.51080 1.00000 -33.51080 1.00000
+ 112 -33.50944 1.00000 -33.50944 1.00000
+ 113 -33.50751 1.00000 -33.50751 1.00000
+ 114 -33.50708 1.00000 -33.50708 1.00000
+ 115 -33.50410 1.00000 -33.50410 1.00000
+ 116 -33.50371 1.00000 -33.50371 1.00000
+ 117 -33.50224 1.00000 -33.50224 1.00000
+ 118 -33.50165 1.00000 -33.50165 1.00000
+ 119 -33.50148 1.00000 -33.50148 1.00000
+ 120 -33.49887 1.00000 -33.49887 1.00000
+ 121 -33.49812 1.00000 -33.49812 1.00000
+ 122 -33.49804 1.00000 -33.49804 1.00000
+ 123 -33.49692 1.00000 -33.49692 1.00000
+ 124 -33.49666 1.00000 -33.49666 1.00000
+ 125 -33.49550 1.00000 -33.49550 1.00000
+ 126 -33.49414 1.00000 -33.49414 1.00000
+ 127 -33.49403 1.00000 -33.49403 1.00000
+ 128 -33.49392 1.00000 -33.49392 1.00000
+ 129 -33.48929 1.00000 -33.48929 1.00000
+ 130 -33.48574 1.00000 -33.48574 1.00000
+ 131 -33.48573 1.00000 -33.48573 1.00000
+ 132 -33.48320 1.00000 -33.48320 1.00000
+ 133 -33.48220 1.00000 -33.48220 1.00000
+ 134 -33.48210 1.00000 -33.48210 1.00000
+ 135 -33.48132 1.00000 -33.48132 1.00000
+ 136 -33.48085 1.00000 -33.48085 1.00000
+ 137 -33.47938 1.00000 -33.47938 1.00000
+ 138 -33.47925 1.00000 -33.47925 1.00000
+ 139 -33.47897 1.00000 -33.47897 1.00000
+ 140 -33.47824 1.00000 -33.47824 1.00000
+ 141 -33.47754 1.00000 -33.47754 1.00000
+ 142 -33.47661 1.00000 -33.47661 1.00000
+ 143 -33.47356 1.00000 -33.47356 1.00000
+ 144 -33.47346 1.00000 -33.47346 1.00000
+ 145 -33.47128 1.00000 -33.47128 1.00000
+ 146 -33.46833 1.00000 -33.46833 1.00000
+ 147 -33.46833 1.00000 -33.46833 1.00000
+ 148 -33.46744 1.00000 -33.46744 1.00000
+ 149 -33.46273 1.00000 -33.46273 1.00000
+ 150 -33.45969 1.00000 -33.45969 1.00000
+ 151 -33.45921 1.00000 -33.45921 1.00000
+ 152 -33.45872 1.00000 -33.45872 1.00000
+ 153 -33.45745 1.00000 -33.45745 1.00000
+ 154 -33.45139 1.00000 -33.45139 1.00000
+ 155 -33.44984 1.00000 -33.44984 1.00000
+ 156 -33.44764 1.00000 -33.44764 1.00000
+ 157 -33.44593 1.00000 -33.44593 1.00000
+ 158 -33.44536 1.00000 -33.44536 1.00000
+ 159 -33.44220 1.00000 -33.44220 1.00000
+ 160 -33.44182 1.00000 -33.44182 1.00000
+ 161 -33.43402 1.00000 -33.43402 1.00000
+ 162 -33.36524 1.00000 -33.36524 1.00000
+ 163 -33.36494 1.00000 -33.36494 1.00000
+ 164 -33.36168 1.00000 -33.36168 1.00000
+ 165 -33.35719 1.00000 -33.35719 1.00000
+ 166 -33.35550 1.00000 -33.35550 1.00000
+ 167 -33.35268 1.00000 -33.35268 1.00000
+ 168 -33.35151 1.00000 -33.35151 1.00000
+ 169 -33.35077 1.00000 -33.35077 1.00000
+ 170 -33.35029 1.00000 -33.35029 1.00000
+ 171 -33.34976 1.00000 -33.34976 1.00000
+ 172 -33.34929 1.00000 -33.34929 1.00000
+ 173 -33.34803 1.00000 -33.34803 1.00000
+ 174 -33.34727 1.00000 -33.34727 1.00000
+ 175 -33.34522 1.00000 -33.34522 1.00000
+ 176 -33.34484 1.00000 -33.34484 1.00000
+ 177 -33.34396 1.00000 -33.34396 1.00000
+ 178 -33.33685 1.00000 -33.33685 1.00000
+ 179 -33.33540 1.00000 -33.33540 1.00000
+ 180 -33.32458 1.00000 -33.32458 1.00000
+ 181 -33.32441 1.00000 -33.32441 1.00000
+ 182 -33.32328 1.00000 -33.32328 1.00000
+ 183 -33.32296 1.00000 -33.32296 1.00000
+ 184 -33.31881 1.00000 -33.31881 1.00000
+ 185 -33.31864 1.00000 -33.31864 1.00000
+ 186 -33.31780 1.00000 -33.31780 1.00000
+ 187 -33.31645 1.00000 -33.31645 1.00000
+ 188 -33.31291 1.00000 -33.31291 1.00000
+ 189 -33.31082 1.00000 -33.31082 1.00000
+ 190 -33.31078 1.00000 -33.31078 1.00000
+ 191 -33.30982 1.00000 -33.30982 1.00000
+ 192 -14.56454 1.00000 -14.56454 1.00000
+ 193 -14.22916 1.00000 -14.22916 1.00000
+ 194 -14.22665 1.00000 -14.22665 1.00000
+ 195 -14.20486 1.00000 -14.20486 1.00000
+ 196 -14.10311 1.00000 -14.10311 1.00000
+ 197 -14.05128 1.00000 -14.05128 1.00000
+ 198 -14.02855 1.00000 -14.02855 1.00000
+ 199 -13.94335 1.00000 -13.94335 1.00000
+ 200 -13.94073 1.00000 -13.94073 1.00000
+ 201 -13.92608 1.00000 -13.92608 1.00000
+ 202 -13.91148 1.00000 -13.91148 1.00000
+ 203 -13.89073 1.00000 -13.89073 1.00000
+ 204 -13.84509 1.00000 -13.84509 1.00000
+ 205 -13.70714 1.00000 -13.70714 1.00000
+ 206 -13.61787 1.00000 -13.61787 1.00000
+ 207 -13.61674 1.00000 -13.61674 1.00000
+ 208 -13.61631 1.00000 -13.61631 1.00000
+ 209 -13.57447 1.00000 -13.57447 1.00000
+ 210 -13.53765 1.00000 -13.53765 1.00000
+ 211 -13.53695 1.00000 -13.53695 1.00000
+ 212 -13.51334 1.00000 -13.51334 1.00000
+ 213 -13.48332 1.00000 -13.48332 1.00000
+ 214 -13.46219 1.00000 -13.46219 1.00000
+ 215 -13.41306 1.00000 -13.41306 1.00000
+ 216 -13.36255 1.00000 -13.36255 1.00000
+ 217 -13.32261 1.00000 -13.32261 1.00000
+ 218 -13.30809 1.00000 -13.30809 1.00000
+ 219 -13.30250 1.00000 -13.30250 1.00000
+ 220 -13.29864 1.00000 -13.29864 1.00000
+ 221 -13.26210 1.00000 -13.26210 1.00000
+ 222 -13.26073 1.00000 -13.26073 1.00000
+ 223 -13.23561 1.00000 -13.23561 1.00000
+ 224 -13.21770 1.00000 -13.21770 1.00000
+ 225 -13.21592 1.00000 -13.21592 1.00000
+ 226 -13.20407 1.00000 -13.20407 1.00000
+ 227 -13.18017 1.00000 -13.18017 1.00000
+ 228 -13.16479 1.00000 -13.16479 1.00000
+ 229 -13.16287 1.00000 -13.16287 1.00000
+ 230 -13.15315 1.00000 -13.15315 1.00000
+ 231 -13.15312 1.00000 -13.15312 1.00000
+ 232 -13.14547 1.00000 -13.14547 1.00000
+ 233 -13.13790 1.00000 -13.13790 1.00000
+ 234 -13.13101 1.00000 -13.13101 1.00000
+ 235 -13.12394 1.00000 -13.12394 1.00000
+ 236 -13.10510 1.00000 -13.10510 1.00000
+ 237 -13.07719 1.00000 -13.07719 1.00000
+ 238 -13.05598 1.00000 -13.05598 1.00000
+ 239 0.27572 1.00000 0.27572 1.00000
+ 240 0.36765 1.00000 0.36765 1.00000
+ 241 0.37213 1.00000 0.37213 1.00000
+ 242 0.37246 1.00000 0.37246 1.00000
+ 243 0.50391 1.00000 0.50391 1.00000
+ 244 0.76245 1.00000 0.76245 1.00000
+ 245 0.77084 1.00000 0.77084 1.00000
+ 246 0.77528 1.00000 0.77528 1.00000
+ 247 1.18756 1.00000 1.18756 1.00000
+ 248 1.22368 1.00000 1.22368 1.00000
+ 249 1.24055 1.00000 1.24055 1.00000
+ 250 1.30420 1.00000 1.30420 1.00000
+ 251 1.31400 1.00000 1.31400 1.00000
+ 252 1.31662 1.00000 1.31662 1.00000
+ 253 1.34377 1.00000 1.34377 1.00000
+ 254 1.34583 1.00000 1.34583 1.00000
+ 255 1.44688 1.00000 1.44688 1.00000
+ 256 1.44814 1.00000 1.44814 1.00000
+ 257 1.49211 1.00000 1.49211 1.00000
+ 258 1.53436 1.00000 1.53436 1.00000
+ 259 1.58627 1.00000 1.58627 1.00000
+ 260 1.60021 1.00000 1.60021 1.00000
+ 261 1.60103 1.00000 1.60103 1.00000
+ 262 1.60493 1.00000 1.60493 1.00000
+ 263 1.61904 1.00000 1.61904 1.00000
+ 264 1.63899 1.00000 1.63899 1.00000
+ 265 1.67331 1.00000 1.67331 1.00000
+ 266 1.67894 1.00000 1.67894 1.00000
+ 267 1.68407 1.00000 1.68407 1.00000
+ 268 1.68450 1.00000 1.68450 1.00000
+ 269 1.76001 1.00000 1.76001 1.00000
+ 270 1.77405 1.00000 1.77405 1.00000
+ 271 1.81865 1.00000 1.81865 1.00000
+ 272 1.86881 1.00000 1.86881 1.00000
+ 273 1.94183 1.00000 1.94183 1.00000
+ 274 1.97927 1.00000 1.97927 1.00000
+ 275 2.07027 1.00000 2.07027 1.00000
+ 276 2.14425 1.00000 2.14425 1.00000
+ 277 2.17076 1.00000 2.17076 1.00000
+ 278 2.18932 1.00000 2.18932 1.00000
+ 279 2.21188 1.00000 2.21188 1.00000
+ 280 2.27067 1.00000 2.27067 1.00000
+ 281 2.42542 1.00000 2.42542 1.00000
+ 282 2.45047 1.00000 2.45047 1.00000
+ 283 2.45586 1.00000 2.45586 1.00000
+ 284 2.47582 1.00000 2.47582 1.00000
+ 285 2.48797 1.00000 2.48797 1.00000
+ 286 2.49730 1.00000 2.49730 1.00000
+ 287 2.51535 1.00000 2.51535 1.00000
+ 288 2.60391 1.00000 2.60391 1.00000
+ 289 2.62976 1.00000 2.62976 1.00000
+ 290 2.65791 1.00000 2.65791 1.00000
+ 291 2.67011 1.00000 2.67011 1.00000
+ 292 2.69037 1.00000 2.69037 1.00000
+ 293 2.76732 1.00000 2.76732 1.00000
+ 294 2.80601 1.00000 2.80601 1.00000
+ 295 2.85917 1.00000 2.85917 1.00000
+ 296 2.94665 1.00000 2.94665 1.00000
+ 297 2.96420 1.00000 2.96420 1.00000
+ 298 3.05754 1.00000 3.05754 1.00000
+ 299 3.10656 1.00000 3.10656 1.00000
+ 300 3.19908 1.00000 3.19908 1.00000
+ 301 3.20789 1.00000 3.20789 1.00000
+ 302 3.23501 1.00000 3.23501 1.00000
+ 303 3.24663 1.00000 3.24663 1.00000
+ 304 3.33468 1.00000 3.33468 1.00000
+ 305 3.48081 1.00000 3.48081 1.00000
+ 306 3.51230 1.00000 3.51230 1.00000
+ 307 3.58614 1.00000 3.58614 1.00000
+ 308 3.65147 1.00000 3.65147 1.00000
+ 309 3.69850 1.00000 3.69850 1.00000
+ 310 3.86748 1.00000 3.86748 1.00000
+ 311 3.92371 1.00000 3.92371 1.00000
+ 312 3.92442 1.00000 3.92442 1.00000
+ 313 3.92994 1.00000 3.92994 1.00000
+ 314 4.00046 1.00000 4.00046 1.00000
+ 315 4.00978 1.00000 4.00978 1.00000
+ 316 4.11147 1.00000 4.11147 1.00000
+ 317 4.11174 1.00000 4.11174 1.00000
+ 318 4.11895 1.00000 4.11895 1.00000
+ 319 4.12540 1.00000 4.12540 1.00000
+ 320 4.13120 1.00000 4.13120 1.00000
+ 321 4.14635 1.00000 4.14635 1.00000
+ 322 4.16998 1.00000 4.16998 1.00000
+ 323 4.19542 1.00000 4.19542 1.00000
+ 324 4.21603 1.00000 4.21603 1.00000
+ 325 4.22664 1.00000 4.22664 1.00000
+ 326 4.24188 1.00000 4.24188 1.00000
+ 327 4.25103 1.00000 4.25103 1.00000
+ 328 4.25662 1.00000 4.25662 1.00000
+ 329 4.25794 1.00000 4.25794 1.00000
+ 330 4.30306 1.00000 4.30306 1.00000
+ 331 4.31098 1.00000 4.31098 1.00000
+ 332 4.31925 1.00000 4.31925 1.00000
+ 333 4.32631 1.00000 4.32631 1.00000
+ 334 4.35422 1.00000 4.35422 1.00000
+ 335 4.37494 1.00000 4.37494 1.00000
+ 336 4.41013 1.00000 4.41013 1.00000
+ 337 4.41212 1.00000 4.41212 1.00000
+ 338 4.42541 1.00000 4.42541 1.00000
+ 339 4.44594 1.00000 4.44594 1.00000
+ 340 4.46907 1.00000 4.46907 1.00000
+ 341 4.49766 1.00000 4.49766 1.00000
+ 342 4.51314 1.00000 4.51314 1.00000
+ 343 4.58854 0.99999 4.58854 0.99999
+ 344 4.62407 0.99999 4.62407 0.99999
+ 345 4.62439 0.99999 4.62439 0.99999
+ 346 4.63564 0.99999 4.63564 0.99999
+ 347 4.64104 0.99998 4.64104 0.99998
+ 348 4.64258 0.99998 4.64258 0.99998
+ 349 4.71545 0.99997 4.71545 0.99997
+ 350 4.72883 0.99996 4.72883 0.99996
+ 351 4.72986 0.99996 4.72986 0.99996
+ 352 4.73191 0.99996 4.73191 0.99996
+ 353 4.73700 0.99996 4.73700 0.99996
+ 354 4.75123 0.99995 4.75123 0.99995
+ 355 4.76448 0.99995 4.76448 0.99995
+ 356 4.78492 0.99993 4.78492 0.99993
+ 357 4.80279 0.99992 4.80279 0.99992
+ 358 4.80315 0.99992 4.80315 0.99992
+ 359 4.81902 0.99991 4.81902 0.99991
+ 360 4.82438 0.99990 4.82438 0.99990
+ 361 4.89439 0.99980 4.89439 0.99980
+ 362 4.91752 0.99975 4.91752 0.99975
+ 363 4.92146 0.99974 4.92146 0.99974
+ 364 4.93570 0.99970 4.93570 0.99970
+ 365 4.95269 0.99965 4.95269 0.99965
+ 366 5.02154 0.99930 5.02154 0.99930
+ 367 5.03658 0.99918 5.03658 0.99918
+ 368 5.03931 0.99916 5.03931 0.99916
+ 369 5.11020 0.99830 5.11020 0.99830
+ 370 5.12251 0.99807 5.12251 0.99807
+ 371 5.14477 0.99760 5.14477 0.99760
+ 372 5.20239 0.99573 5.20239 0.99573
+ 373 5.24384 0.99355 5.24384 0.99355
+ 374 5.25342 0.99291 5.25342 0.99291
+ 375 5.31619 0.98680 5.31619 0.98680
+ 376 5.39169 0.97232 5.39169 0.97232
+ 377 5.41327 0.96588 5.41327 0.96588
+ 378 5.41902 0.96393 5.41902 0.96393
+ 379 5.47303 0.93967 5.47303 0.93967
+ 380 5.88637 0.19976 5.88637 0.19976
+ 381 9.16755 0.00000 9.16755 0.00000
+ 382 10.46252 0.00000 10.46252 0.00000
+ 383 10.51329 0.00000 10.51329 0.00000
+ 384 10.55985 0.00000 10.55985 0.00000
+ 385 11.84332 0.00000 11.84332 0.00000
+ 386 12.11901 0.00000 12.11901 0.00000
+ 387 12.37769 0.00000 12.37769 0.00000
+ 388 12.40618 0.00000 12.40618 0.00000
+ 389 12.46850 0.00000 12.46850 0.00000
+ 390 12.56921 0.00000 12.56921 0.00000
+ 391 12.70038 0.00000 12.70038 0.00000
+ 392 12.73081 0.00000 12.73081 0.00000
+ 393 12.73676 0.00000 12.73676 0.00000
+ 394 13.02234 0.00000 13.02234 0.00000
+ 395 13.03299 0.00000 13.03299 0.00000
+ 396 13.11311 0.00000 13.11311 0.00000
+ 397 13.29138 0.00000 13.29138 0.00000
+ 398 13.32574 0.00000 13.32574 0.00000
+ 399 13.64000 0.00000 13.64000 0.00000
+ 400 13.71394 0.00000 13.71394 0.00000
+ 401 13.97129 0.00000 13.97129 0.00000
+ 402 14.05290 0.00000 14.05290 0.00000
+ 403 14.05973 0.00000 14.05973 0.00000
+ 404 14.08602 0.00000 14.08602 0.00000
+ 405 14.20556 0.00000 14.20556 0.00000
+ 406 14.24429 0.00000 14.24429 0.00000
+ 407 14.32795 0.00000 14.32795 0.00000
+ 408 14.55003 0.00000 14.55003 0.00000
+ 409 14.56489 0.00000 14.56489 0.00000
+ 410 14.64555 0.00000 14.64555 0.00000
+ 411 14.67619 0.00000 14.67619 0.00000
+ 412 14.78686 0.00000 14.78686 0.00000
+ 413 14.80994 0.00000 14.80994 0.00000
+ 414 14.82211 0.00000 14.82211 0.00000
+ 415 14.85367 0.00000 14.85367 0.00000
+ 416 14.96195 0.00000 14.96195 0.00000
+ 417 15.17718 0.00000 15.17718 0.00000
+ 418 15.18342 0.00000 15.18342 0.00000
+ 419 15.19195 0.00000 15.19195 0.00000
+ 420 15.31344 0.00000 15.31344 0.00000
+ 421 15.36703 0.00000 15.36703 0.00000
+ 422 15.39487 0.00000 15.39487 0.00000
+ 423 15.40054 0.00000 15.40054 0.00000
+ 424 15.41855 0.00000 15.41855 0.00000
+ 425 15.46046 0.00000 15.46046 0.00000
+ 426 15.63710 0.00000 15.63710 0.00000
+ 427 15.65056 0.00000 15.65056 0.00000
+ 428 15.66356 0.00000 15.66356 0.00000
+ 429 15.67942 0.00000 15.67942 0.00000
+ 430 15.73252 0.00000 15.73252 0.00000
+ 431 15.74618 0.00000 15.74618 0.00000
+ 432 15.91003 0.00000 15.91003 0.00000
+ 433 16.01045 0.00000 16.01045 0.00000
+ 434 16.17820 0.00000 16.17820 0.00000
+ 435 16.31107 0.00000 16.31107 0.00000
+ 436 16.34023 0.00000 16.34023 0.00000
+ 437 16.43115 0.00000 16.43115 0.00000
+ 438 16.43268 0.00000 16.43268 0.00000
+ 439 16.51212 0.00000 16.51212 0.00000
+ 440 16.57374 0.00000 16.57374 0.00000
+ 441 16.63268 0.00000 16.63268 0.00000
+ 442 16.68511 0.00000 16.68511 0.00000
+ 443 16.69587 0.00000 16.69587 0.00000
+ 444 16.85518 0.00000 16.85518 0.00000
+ 445 16.91188 0.00000 16.91188 0.00000
+ 446 16.93584 0.00000 16.93584 0.00000
+ 447 17.01430 0.00000 17.01430 0.00000
+ 448 17.04279 0.00000 17.04279 0.00000
+ 449 17.04585 0.00000 17.04585 0.00000
+ 450 17.07135 0.00000 17.07135 0.00000
+ 451 17.09668 0.00000 17.09668 0.00000
+ 452 17.12576 0.00000 17.12576 0.00000
+ 453 17.14276 0.00000 17.14276 0.00000
+ 454 17.30102 0.00000 17.30102 0.00000
+ 455 17.35016 0.00000 17.35016 0.00000
+ 456 17.40526 0.00000 17.40526 0.00000
+ 457 17.45461 0.00000 17.45461 0.00000
+ 458 17.58742 0.00000 17.58742 0.00000
+ 459 17.68717 0.00000 17.68717 0.00000
+
+Fermi level: 5.74759
+
+Gap: 0.413 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.14723 -0.11818 -0.30004
+ 1 Mg -0.00035 0.04726 -0.00471
+ 2 Mg -0.12361 0.27866 -0.11606
+ 3 Mg 0.09844 -0.17637 -0.24534
+ 4 Mg 0.00035 -0.04726 0.00471
+ 5 Mg -0.01944 -0.05326 0.02310
+ 6 Mg -0.14723 0.11818 0.30004
+ 7 Mg -0.12093 0.11312 0.31683
+ 8 Mg -0.04235 0.04282 0.01101
+ 9 Mg -0.09844 0.17637 0.24534
+ 10 Mg -0.10943 0.17307 0.26009
+ 11 Mg 0.12361 -0.27866 0.11606
+ 12 Mg -0.21311 -0.30183 0.31795
+ 13 Mg -0.22621 -0.22980 -0.07480
+ 14 Mg 0.00526 -0.00438 0.00819
+ 15 Mg 0.14364 -0.21062 0.20390
+ 16 Mg -0.29414 -0.18328 -0.08769
+ 17 Mg 0.29211 0.19244 0.05750
+ 18 Mg 0.02085 0.46552 0.18030
+ 19 Mg -0.15043 0.20947 -0.20016
+ 20 Mg 0.22703 0.07814 0.43518
+ 21 Mg -0.79341 0.69477 1.68092
+ 22 Mg -0.44637 0.19036 0.04611
+ 23 Mg 0.10496 -0.28182 0.12636
+ 24 Mg 0.80929 -1.50031 1.00659
+ 25 Mg -1.61248 -1.10143 -0.35274
+ 26 Mg 0.01570 -0.04466 -0.00377
+ 27 Mg 0.15043 -0.20947 0.20016
+ 28 Mg -0.02085 -0.46552 -0.18030
+ 29 Mg 0.29414 0.18328 0.08769
+ 30 Mg -0.14364 0.21062 -0.20390
+ 31 Mg -0.00526 0.00438 -0.00819
+ 32 Mg 0.20766 0.22811 0.07636
+ 33 Mg 1.61248 1.10143 0.35274
+ 34 Mg -0.80929 1.50031 -1.00659
+ 35 Mg 0.44637 -0.19036 -0.04611
+ 36 Mg 0.79341 -0.69477 -1.68092
+ 37 Mg -0.22703 -0.07814 -0.43518
+ 38 Mg 0.04235 -0.04282 -0.01101
+ 39 Mg 0.12093 -0.11312 -0.31683
+ 40 Mg -0.01570 0.04466 0.00377
+ 41 Mg 0.01944 0.05326 -0.02310
+ 42 Mg 0.22621 0.22980 0.07480
+ 43 Mg 0.21311 0.30183 -0.31795
+ 44 Mg -0.20766 -0.22811 -0.07636
+ 45 Mg 0.10943 -0.17307 -0.26009
+ 46 Mg -0.29211 -0.19244 -0.05750
+ 47 Mg -0.10496 0.28182 -0.12636
+ 48 O -0.10007 -0.13463 -0.05375
+ 49 O -0.22153 -0.18294 -0.06886
+ 50 O -0.84589 0.13594 -0.46483
+ 51 O -0.11519 0.12601 -0.02661
+ 52 O 0.10599 0.01792 -0.05851
+ 53 O 0.00000 0.00000 -0.00000
+ 54 O 0.62917 -0.79683 -0.27689
+ 55 O 0.11519 -0.12601 0.02661
+ 56 O -0.10856 -0.12469 0.04317
+ 57 O 0.83697 0.14147 -0.46205
+ 58 O -0.00000 -0.00000 -0.00000
+ 59 O 0.34184 0.96096 -0.25915
+ 60 O 0.22153 0.18294 0.06886
+ 61 O -0.12164 0.08578 0.08391
+ 62 O 0.00000 -0.00000 0.00000
+ 63 O 0.10007 0.13463 0.05375
+ 64 O -0.00621 -0.00105 0.00343
+ 65 O -0.34184 -0.96096 0.25915
+ 66 O 0.12186 -0.20712 0.15732
+ 67 O 0.00044 -0.07588 -0.15559
+ 68 O 0.84589 -0.13594 0.46483
+ 69 O -0.01732 -0.00293 0.00956
+ 70 O -0.62917 0.79683 0.27689
+ 71 O 0.31685 0.65893 0.77570
+ 72 O 0.10983 0.09452 0.09472
+ 73 O -0.10599 -0.01792 0.05851
+ 74 O -0.03966 0.11101 0.13089
+ 75 O -0.00000 -0.00000 -0.00000
+ 76 O -0.00361 -0.14609 0.09219
+ 77 O -0.10983 -0.09452 -0.09472
+ 78 O -0.31685 -0.65893 -0.77570
+ 79 O -0.83697 -0.14147 0.46205
+ 80 O -0.00356 -0.27953 0.93377
+ 81 O -0.00000 -0.00000 -0.00000
+ 82 O -0.10012 0.12857 0.24643
+ 83 O -0.00044 0.07588 0.15559
+ 84 O -0.12186 0.20712 -0.15732
+ 85 O -0.00000 0.00000 -0.00000
+ 86 O 0.00621 0.00105 -0.00343
+ 87 O 0.10012 -0.12857 -0.24643
+ 88 O 0.12164 -0.08578 -0.08391
+ 89 O 0.00000 0.00000 -0.00000
+ 90 O 0.01732 0.00293 -0.00956
+ 91 O 0.00361 0.14609 -0.09219
+ 92 O 0.10856 0.12469 -0.04317
+ 93 O 0.03966 -0.11101 -0.13089
+ 94 O 0.00356 0.27953 -0.93377
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMgMO OMgMO
+ Mg MgOMgg MO Mg
+ Mg MOMg MgOO
+ OMgO O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.294710 0.143571 7.823532 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.578093 -2.178207 7.116132 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157942 5.233298 7.826161 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436044 2.902656 7.112694 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859368 0.144584 7.827886 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.719003 0.580274 6.404909 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.575985 -2.177194 7.120485 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.001728 -1.741490 5.697485 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578693 -1.306718 4.269877 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.001406 5.231836 7.831324 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.579651 5.667566 6.408294 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.720491 2.901195 7.117857 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.862407 3.336640 5.697501 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.871670 3.773446 4.268651 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.437526 0.580973 6.404696 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.861415 1.013803 4.984252 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.722927 1.449970 3.556847 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160349 -1.740356 5.693781 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578386 -1.300679 4.272295 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002149 -0.868560 2.843620 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.581331 5.666209 6.410796 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.011334 6.110795 5.005352 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.584465 6.539365 3.558758 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.298313 3.336926 5.694764 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.730287 3.755296 4.284099 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.882398 4.196770 2.841440 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015763 1.016174 4.981285 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439600 1.449596 3.560959 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859065 1.881714 2.132284 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.160378 -0.868934 2.847732 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.576036 -0.432768 1.420327 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.000075 0.000063 -0.000117 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.159143 6.104128 4.982430 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.601123 6.552381 3.563139 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.011561 6.993855 2.120480 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.303190 4.209786 2.845821 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.730060 4.638356 1.399227 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.862606 5.082942 -0.006217 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.016144 1.887753 2.134702 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.439178 2.322525 0.707094 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.734040 -0.435138 1.423294 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156454 0.000761 -0.000330 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.159407 6.975705 2.135928 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.581132 7.412511 0.707078 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.871935 4.645023 1.422149 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.298377 5.081586 -0.003716 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.589454 2.321392 0.710798 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.732765 7.412225 0.709815 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.295384 -0.147182 4.624761 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.293649 7.696103 3.912926 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.425366 4.940741 4.618889 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.154530 2.616458 3.913529 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.857848 -0.145003 4.624693 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.850375 7.687333 3.909954 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.876547 8.132693 2.491050 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.295262 8.568488 1.068047 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.706769 4.940820 4.618929 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.004883 2.628386 3.910207 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.737428 3.053048 2.491653 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.154438 3.487437 1.068629 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.857933 0.728217 1.779818 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.874812 1.162055 0.355859 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.713842 8.120765 2.494372 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.857622 8.567310 1.069677 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.718732 6.390303 8.181406 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.706641 5.808410 1.785690 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015291 6.246087 0.355947 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.569100 3.061818 2.494625 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.004526 3.495625 1.078511 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.579657 1.308679 8.184982 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.295299 0.726038 1.779886 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.718159 1.163656 0.357680 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.437502 6.389300 8.184946 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.295244 6.825813 6.759036 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.714199 7.253527 5.326068 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.425494 5.808331 1.785650 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.859312 6.242135 0.369150 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.579518 1.309166 8.187149 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.156170 1.744190 6.762612 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.576347 2.181841 5.334902 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.437362 -0.581020 6.048720 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.857932 6.825327 6.756869 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.435713 7.261715 5.335950 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296566 4.503065 6.048632 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.000052 1.745193 6.759072 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.576537 2.180663 5.336532 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.719292 -0.582621 6.046899 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.859414 4.507016 6.035429 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:30:26 57.550776 -3.12 -0.0000
+iter: 2 20:30:31 57.594039 -4.20 -2.86 -0.0000
+iter: 3 20:30:35 57.720700c -3.27 -2.95 -0.0000
+iter: 4 20:30:40 57.687583c -4.74 -3.27 -0.0000
+iter: 5 20:30:44 57.684184c -5.34 -3.37 -0.0000
+iter: 6 20:30:49 57.705260c -4.83 -3.44 -0.0000
+iter: 7 20:30:53 57.701712c -6.19 -3.84 -0.0000
+iter: 8 20:30:58 57.706639c -5.82 -3.96 -0.0000
+iter: 9 20:31:02 57.706187c -7.04 -4.33c -0.0000
+iter: 10 20:31:07 57.706734c -6.98 -4.41c -0.0000
+iter: 11 20:31:11 57.706899c -7.55c -4.76c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (0.254657, -0.268594, 0.379051) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1312.339153
+Potential: +1840.118996
+External: +0.000000
+XC: -481.534537
+Entropy (-ST): -0.152002
+Local: +11.537593
+SIC: +0.000000
+--------------------------
+Free energy: +57.630898
+Extrapolated: +57.706899
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.71812 1.00000 -67.71812 1.00000
+ 1 -67.71732 1.00000 -67.71732 1.00000
+ 2 -67.71547 1.00000 -67.71547 1.00000
+ 3 -67.71527 1.00000 -67.71527 1.00000
+ 4 -67.71479 1.00000 -67.71479 1.00000
+ 5 -67.71453 1.00000 -67.71453 1.00000
+ 6 -66.89282 1.00000 -66.89282 1.00000
+ 7 -66.89224 1.00000 -66.89224 1.00000
+ 8 -66.89174 1.00000 -66.89174 1.00000
+ 9 -66.89172 1.00000 -66.89172 1.00000
+ 10 -66.88478 1.00000 -66.88478 1.00000
+ 11 -66.88456 1.00000 -66.88456 1.00000
+ 12 -66.87716 1.00000 -66.87716 1.00000
+ 13 -66.87689 1.00000 -66.87689 1.00000
+ 14 -66.79170 1.00000 -66.79170 1.00000
+ 15 -66.78925 1.00000 -66.78925 1.00000
+ 16 -66.78890 1.00000 -66.78890 1.00000
+ 17 -66.78869 1.00000 -66.78869 1.00000
+ 18 -66.78850 1.00000 -66.78850 1.00000
+ 19 -66.78805 1.00000 -66.78805 1.00000
+ 20 -66.78761 1.00000 -66.78761 1.00000
+ 21 -66.78747 1.00000 -66.78747 1.00000
+ 22 -66.78661 1.00000 -66.78661 1.00000
+ 23 -66.78618 1.00000 -66.78618 1.00000
+ 24 -66.78603 1.00000 -66.78603 1.00000
+ 25 -66.78592 1.00000 -66.78592 1.00000
+ 26 -66.77196 1.00000 -66.77196 1.00000
+ 27 -66.77080 1.00000 -66.77080 1.00000
+ 28 -66.77036 1.00000 -66.77036 1.00000
+ 29 -66.76967 1.00000 -66.76967 1.00000
+ 30 -66.74444 1.00000 -66.74444 1.00000
+ 31 -66.74398 1.00000 -66.74398 1.00000
+ 32 -66.74346 1.00000 -66.74346 1.00000
+ 33 -66.74343 1.00000 -66.74343 1.00000
+ 34 -66.73679 1.00000 -66.73679 1.00000
+ 35 -66.73581 1.00000 -66.73581 1.00000
+ 36 -66.73521 1.00000 -66.73521 1.00000
+ 37 -66.73463 1.00000 -66.73463 1.00000
+ 38 -66.63978 1.00000 -66.63978 1.00000
+ 39 -66.63956 1.00000 -66.63956 1.00000
+ 40 -66.62255 1.00000 -66.62255 1.00000
+ 41 -66.62163 1.00000 -66.62163 1.00000
+ 42 -66.62089 1.00000 -66.62089 1.00000
+ 43 -66.62054 1.00000 -66.62054 1.00000
+ 44 -66.60516 1.00000 -66.60516 1.00000
+ 45 -66.60487 1.00000 -66.60487 1.00000
+ 46 -66.60437 1.00000 -66.60437 1.00000
+ 47 -66.60436 1.00000 -66.60436 1.00000
+ 48 -34.53678 1.00000 -34.53678 1.00000
+ 49 -34.51894 1.00000 -34.51894 1.00000
+ 50 -34.51650 1.00000 -34.51650 1.00000
+ 51 -34.51647 1.00000 -34.51647 1.00000
+ 52 -34.50454 1.00000 -34.50454 1.00000
+ 53 -34.50289 1.00000 -34.50289 1.00000
+ 54 -34.43084 1.00000 -34.43084 1.00000
+ 55 -34.43016 1.00000 -34.43016 1.00000
+ 56 -34.42918 1.00000 -34.42918 1.00000
+ 57 -34.41657 1.00000 -34.41657 1.00000
+ 58 -34.41619 1.00000 -34.41619 1.00000
+ 59 -34.41490 1.00000 -34.41490 1.00000
+ 60 -34.41354 1.00000 -34.41354 1.00000
+ 61 -34.41353 1.00000 -34.41353 1.00000
+ 62 -34.41322 1.00000 -34.41322 1.00000
+ 63 -34.40195 1.00000 -34.40195 1.00000
+ 64 -34.40108 1.00000 -34.40108 1.00000
+ 65 -34.40034 1.00000 -34.40034 1.00000
+ 66 -33.63944 1.00000 -33.63944 1.00000
+ 67 -33.63887 1.00000 -33.63887 1.00000
+ 68 -33.63804 1.00000 -33.63804 1.00000
+ 69 -33.63586 1.00000 -33.63586 1.00000
+ 70 -33.63554 1.00000 -33.63554 1.00000
+ 71 -33.63442 1.00000 -33.63442 1.00000
+ 72 -33.63437 1.00000 -33.63437 1.00000
+ 73 -33.63200 1.00000 -33.63200 1.00000
+ 74 -33.63182 1.00000 -33.63182 1.00000
+ 75 -33.63035 1.00000 -33.63035 1.00000
+ 76 -33.62998 1.00000 -33.62998 1.00000
+ 77 -33.62991 1.00000 -33.62991 1.00000
+ 78 -33.62955 1.00000 -33.62955 1.00000
+ 79 -33.62691 1.00000 -33.62691 1.00000
+ 80 -33.62568 1.00000 -33.62568 1.00000
+ 81 -33.62562 1.00000 -33.62562 1.00000
+ 82 -33.62346 1.00000 -33.62346 1.00000
+ 83 -33.62275 1.00000 -33.62275 1.00000
+ 84 -33.62179 1.00000 -33.62179 1.00000
+ 85 -33.61945 1.00000 -33.61945 1.00000
+ 86 -33.61892 1.00000 -33.61892 1.00000
+ 87 -33.61802 1.00000 -33.61802 1.00000
+ 88 -33.61593 1.00000 -33.61593 1.00000
+ 89 -33.61493 1.00000 -33.61493 1.00000
+ 90 -33.56294 1.00000 -33.56294 1.00000
+ 91 -33.54900 1.00000 -33.54900 1.00000
+ 92 -33.54875 1.00000 -33.54875 1.00000
+ 93 -33.54764 1.00000 -33.54764 1.00000
+ 94 -33.54665 1.00000 -33.54665 1.00000
+ 95 -33.54594 1.00000 -33.54594 1.00000
+ 96 -33.54414 1.00000 -33.54414 1.00000
+ 97 -33.54332 1.00000 -33.54332 1.00000
+ 98 -33.54093 1.00000 -33.54093 1.00000
+ 99 -33.53731 1.00000 -33.53731 1.00000
+ 100 -33.53650 1.00000 -33.53650 1.00000
+ 101 -33.53645 1.00000 -33.53645 1.00000
+ 102 -33.53534 1.00000 -33.53534 1.00000
+ 103 -33.53464 1.00000 -33.53464 1.00000
+ 104 -33.52988 1.00000 -33.52988 1.00000
+ 105 -33.52860 1.00000 -33.52860 1.00000
+ 106 -33.52842 1.00000 -33.52842 1.00000
+ 107 -33.52833 1.00000 -33.52833 1.00000
+ 108 -33.52796 1.00000 -33.52796 1.00000
+ 109 -33.52431 1.00000 -33.52431 1.00000
+ 110 -33.52265 1.00000 -33.52265 1.00000
+ 111 -33.52250 1.00000 -33.52250 1.00000
+ 112 -33.52157 1.00000 -33.52157 1.00000
+ 113 -33.51991 1.00000 -33.51991 1.00000
+ 114 -33.51843 1.00000 -33.51843 1.00000
+ 115 -33.51805 1.00000 -33.51805 1.00000
+ 116 -33.51752 1.00000 -33.51752 1.00000
+ 117 -33.51696 1.00000 -33.51696 1.00000
+ 118 -33.51610 1.00000 -33.51610 1.00000
+ 119 -33.51526 1.00000 -33.51526 1.00000
+ 120 -33.51496 1.00000 -33.51496 1.00000
+ 121 -33.51332 1.00000 -33.51332 1.00000
+ 122 -33.51259 1.00000 -33.51259 1.00000
+ 123 -33.51147 1.00000 -33.51147 1.00000
+ 124 -33.51032 1.00000 -33.51032 1.00000
+ 125 -33.51032 1.00000 -33.51032 1.00000
+ 126 -33.50907 1.00000 -33.50907 1.00000
+ 127 -33.50888 1.00000 -33.50888 1.00000
+ 128 -33.50710 1.00000 -33.50710 1.00000
+ 129 -33.50377 1.00000 -33.50377 1.00000
+ 130 -33.49818 1.00000 -33.49818 1.00000
+ 131 -33.49724 1.00000 -33.49724 1.00000
+ 132 -33.49685 1.00000 -33.49685 1.00000
+ 133 -33.49593 1.00000 -33.49593 1.00000
+ 134 -33.49573 1.00000 -33.49573 1.00000
+ 135 -33.49492 1.00000 -33.49492 1.00000
+ 136 -33.49449 1.00000 -33.49449 1.00000
+ 137 -33.49302 1.00000 -33.49302 1.00000
+ 138 -33.49276 1.00000 -33.49276 1.00000
+ 139 -33.49026 1.00000 -33.49026 1.00000
+ 140 -33.49014 1.00000 -33.49014 1.00000
+ 141 -33.48890 1.00000 -33.48890 1.00000
+ 142 -33.48680 1.00000 -33.48680 1.00000
+ 143 -33.48640 1.00000 -33.48640 1.00000
+ 144 -33.48451 1.00000 -33.48451 1.00000
+ 145 -33.48442 1.00000 -33.48442 1.00000
+ 146 -33.48113 1.00000 -33.48113 1.00000
+ 147 -33.48110 1.00000 -33.48110 1.00000
+ 148 -33.48022 1.00000 -33.48022 1.00000
+ 149 -33.47589 1.00000 -33.47589 1.00000
+ 150 -33.46898 1.00000 -33.46898 1.00000
+ 151 -33.46882 1.00000 -33.46882 1.00000
+ 152 -33.46840 1.00000 -33.46840 1.00000
+ 153 -33.46778 1.00000 -33.46778 1.00000
+ 154 -33.46662 1.00000 -33.46662 1.00000
+ 155 -33.46464 1.00000 -33.46464 1.00000
+ 156 -33.46205 1.00000 -33.46205 1.00000
+ 157 -33.46190 1.00000 -33.46190 1.00000
+ 158 -33.45954 1.00000 -33.45954 1.00000
+ 159 -33.45731 1.00000 -33.45731 1.00000
+ 160 -33.45655 1.00000 -33.45655 1.00000
+ 161 -33.44993 1.00000 -33.44993 1.00000
+ 162 -33.38269 1.00000 -33.38269 1.00000
+ 163 -33.38056 1.00000 -33.38056 1.00000
+ 164 -33.37714 1.00000 -33.37714 1.00000
+ 165 -33.37326 1.00000 -33.37326 1.00000
+ 166 -33.37262 1.00000 -33.37262 1.00000
+ 167 -33.37227 1.00000 -33.37227 1.00000
+ 168 -33.37093 1.00000 -33.37093 1.00000
+ 169 -33.37057 1.00000 -33.37057 1.00000
+ 170 -33.36701 1.00000 -33.36701 1.00000
+ 171 -33.36300 1.00000 -33.36300 1.00000
+ 172 -33.36125 1.00000 -33.36125 1.00000
+ 173 -33.36117 1.00000 -33.36117 1.00000
+ 174 -33.35894 1.00000 -33.35894 1.00000
+ 175 -33.35680 1.00000 -33.35680 1.00000
+ 176 -33.35626 1.00000 -33.35626 1.00000
+ 177 -33.35542 1.00000 -33.35542 1.00000
+ 178 -33.34858 1.00000 -33.34858 1.00000
+ 179 -33.34720 1.00000 -33.34720 1.00000
+ 180 -33.33979 1.00000 -33.33979 1.00000
+ 181 -33.33952 1.00000 -33.33952 1.00000
+ 182 -33.33856 1.00000 -33.33856 1.00000
+ 183 -33.33820 1.00000 -33.33820 1.00000
+ 184 -33.33334 1.00000 -33.33334 1.00000
+ 185 -33.33299 1.00000 -33.33299 1.00000
+ 186 -33.33203 1.00000 -33.33203 1.00000
+ 187 -33.33070 1.00000 -33.33070 1.00000
+ 188 -33.32836 1.00000 -33.32836 1.00000
+ 189 -33.32575 1.00000 -33.32575 1.00000
+ 190 -33.32465 1.00000 -33.32465 1.00000
+ 191 -33.32387 1.00000 -33.32387 1.00000
+ 192 -14.54307 1.00000 -14.54307 1.00000
+ 193 -14.19838 1.00000 -14.19838 1.00000
+ 194 -14.19019 1.00000 -14.19019 1.00000
+ 195 -14.17420 1.00000 -14.17420 1.00000
+ 196 -14.06560 1.00000 -14.06560 1.00000
+ 197 -14.01253 1.00000 -14.01253 1.00000
+ 198 -13.99018 1.00000 -13.99018 1.00000
+ 199 -13.91764 1.00000 -13.91764 1.00000
+ 200 -13.90170 1.00000 -13.90170 1.00000
+ 201 -13.89376 1.00000 -13.89376 1.00000
+ 202 -13.88943 1.00000 -13.88943 1.00000
+ 203 -13.84354 1.00000 -13.84354 1.00000
+ 204 -13.79951 1.00000 -13.79951 1.00000
+ 205 -13.71727 1.00000 -13.71727 1.00000
+ 206 -13.61907 1.00000 -13.61907 1.00000
+ 207 -13.61804 1.00000 -13.61804 1.00000
+ 208 -13.61493 1.00000 -13.61493 1.00000
+ 209 -13.56537 1.00000 -13.56537 1.00000
+ 210 -13.55306 1.00000 -13.55306 1.00000
+ 211 -13.52959 1.00000 -13.52959 1.00000
+ 212 -13.51032 1.00000 -13.51032 1.00000
+ 213 -13.47853 1.00000 -13.47853 1.00000
+ 214 -13.45814 1.00000 -13.45814 1.00000
+ 215 -13.40887 1.00000 -13.40887 1.00000
+ 216 -13.37710 1.00000 -13.37710 1.00000
+ 217 -13.34034 1.00000 -13.34034 1.00000
+ 218 -13.31693 1.00000 -13.31693 1.00000
+ 219 -13.31222 1.00000 -13.31222 1.00000
+ 220 -13.31200 1.00000 -13.31200 1.00000
+ 221 -13.28534 1.00000 -13.28534 1.00000
+ 222 -13.25954 1.00000 -13.25954 1.00000
+ 223 -13.23283 1.00000 -13.23283 1.00000
+ 224 -13.23275 1.00000 -13.23275 1.00000
+ 225 -13.21783 1.00000 -13.21783 1.00000
+ 226 -13.19680 1.00000 -13.19680 1.00000
+ 227 -13.18242 1.00000 -13.18242 1.00000
+ 228 -13.17492 1.00000 -13.17492 1.00000
+ 229 -13.16549 1.00000 -13.16549 1.00000
+ 230 -13.16104 1.00000 -13.16104 1.00000
+ 231 -13.15857 1.00000 -13.15857 1.00000
+ 232 -13.15526 1.00000 -13.15526 1.00000
+ 233 -13.14008 1.00000 -13.14008 1.00000
+ 234 -13.13882 1.00000 -13.13882 1.00000
+ 235 -13.12127 1.00000 -13.12127 1.00000
+ 236 -13.10427 1.00000 -13.10427 1.00000
+ 237 -13.07282 1.00000 -13.07282 1.00000
+ 238 -13.04841 1.00000 -13.04841 1.00000
+ 239 0.29607 1.00000 0.29607 1.00000
+ 240 0.37180 1.00000 0.37180 1.00000
+ 241 0.37557 1.00000 0.37557 1.00000
+ 242 0.37581 1.00000 0.37581 1.00000
+ 243 0.57762 1.00000 0.57762 1.00000
+ 244 0.77952 1.00000 0.77952 1.00000
+ 245 0.78589 1.00000 0.78589 1.00000
+ 246 0.78974 1.00000 0.78974 1.00000
+ 247 1.21893 1.00000 1.21893 1.00000
+ 248 1.22575 1.00000 1.22575 1.00000
+ 249 1.24069 1.00000 1.24069 1.00000
+ 250 1.31737 1.00000 1.31737 1.00000
+ 251 1.34134 1.00000 1.34134 1.00000
+ 252 1.35115 1.00000 1.35115 1.00000
+ 253 1.35828 1.00000 1.35828 1.00000
+ 254 1.35859 1.00000 1.35859 1.00000
+ 255 1.44956 1.00000 1.44956 1.00000
+ 256 1.45142 1.00000 1.45142 1.00000
+ 257 1.50076 1.00000 1.50076 1.00000
+ 258 1.53368 1.00000 1.53368 1.00000
+ 259 1.58824 1.00000 1.58824 1.00000
+ 260 1.59843 1.00000 1.59843 1.00000
+ 261 1.59906 1.00000 1.59906 1.00000
+ 262 1.61291 1.00000 1.61291 1.00000
+ 263 1.62123 1.00000 1.62123 1.00000
+ 264 1.64625 1.00000 1.64625 1.00000
+ 265 1.67266 1.00000 1.67266 1.00000
+ 266 1.67541 1.00000 1.67541 1.00000
+ 267 1.68982 1.00000 1.68982 1.00000
+ 268 1.69203 1.00000 1.69203 1.00000
+ 269 1.75833 1.00000 1.75833 1.00000
+ 270 1.78482 1.00000 1.78482 1.00000
+ 271 1.82260 1.00000 1.82260 1.00000
+ 272 1.86758 1.00000 1.86758 1.00000
+ 273 1.94406 1.00000 1.94406 1.00000
+ 274 1.97957 1.00000 1.97957 1.00000
+ 275 2.07716 1.00000 2.07716 1.00000
+ 276 2.14263 1.00000 2.14263 1.00000
+ 277 2.16854 1.00000 2.16854 1.00000
+ 278 2.19357 1.00000 2.19357 1.00000
+ 279 2.23210 1.00000 2.23210 1.00000
+ 280 2.27810 1.00000 2.27810 1.00000
+ 281 2.43084 1.00000 2.43084 1.00000
+ 282 2.45829 1.00000 2.45829 1.00000
+ 283 2.45844 1.00000 2.45844 1.00000
+ 284 2.46437 1.00000 2.46437 1.00000
+ 285 2.48805 1.00000 2.48805 1.00000
+ 286 2.50817 1.00000 2.50817 1.00000
+ 287 2.52474 1.00000 2.52474 1.00000
+ 288 2.61357 1.00000 2.61357 1.00000
+ 289 2.63986 1.00000 2.63986 1.00000
+ 290 2.65968 1.00000 2.65968 1.00000
+ 291 2.67706 1.00000 2.67706 1.00000
+ 292 2.68185 1.00000 2.68185 1.00000
+ 293 2.77531 1.00000 2.77531 1.00000
+ 294 2.79099 1.00000 2.79099 1.00000
+ 295 2.87169 1.00000 2.87169 1.00000
+ 296 2.94606 1.00000 2.94606 1.00000
+ 297 2.97162 1.00000 2.97162 1.00000
+ 298 3.06602 1.00000 3.06602 1.00000
+ 299 3.11456 1.00000 3.11456 1.00000
+ 300 3.21745 1.00000 3.21745 1.00000
+ 301 3.22577 1.00000 3.22577 1.00000
+ 302 3.24805 1.00000 3.24805 1.00000
+ 303 3.25624 1.00000 3.25624 1.00000
+ 304 3.31208 1.00000 3.31208 1.00000
+ 305 3.48474 1.00000 3.48474 1.00000
+ 306 3.51939 1.00000 3.51939 1.00000
+ 307 3.60146 1.00000 3.60146 1.00000
+ 308 3.65740 1.00000 3.65740 1.00000
+ 309 3.70087 1.00000 3.70087 1.00000
+ 310 3.89009 1.00000 3.89009 1.00000
+ 311 3.94390 1.00000 3.94390 1.00000
+ 312 3.94823 1.00000 3.94823 1.00000
+ 313 3.95335 1.00000 3.95335 1.00000
+ 314 4.01419 1.00000 4.01419 1.00000
+ 315 4.01568 1.00000 4.01568 1.00000
+ 316 4.11189 1.00000 4.11189 1.00000
+ 317 4.11487 1.00000 4.11487 1.00000
+ 318 4.13565 1.00000 4.13565 1.00000
+ 319 4.13636 1.00000 4.13636 1.00000
+ 320 4.14665 1.00000 4.14665 1.00000
+ 321 4.15071 1.00000 4.15071 1.00000
+ 322 4.18627 1.00000 4.18627 1.00000
+ 323 4.19834 1.00000 4.19834 1.00000
+ 324 4.22311 1.00000 4.22311 1.00000
+ 325 4.23840 1.00000 4.23840 1.00000
+ 326 4.24899 1.00000 4.24899 1.00000
+ 327 4.26077 1.00000 4.26077 1.00000
+ 328 4.26738 1.00000 4.26738 1.00000
+ 329 4.26761 1.00000 4.26761 1.00000
+ 330 4.30323 1.00000 4.30323 1.00000
+ 331 4.31047 1.00000 4.31047 1.00000
+ 332 4.31792 1.00000 4.31792 1.00000
+ 333 4.32649 1.00000 4.32649 1.00000
+ 334 4.35955 1.00000 4.35955 1.00000
+ 335 4.37690 1.00000 4.37690 1.00000
+ 336 4.40889 1.00000 4.40889 1.00000
+ 337 4.41268 1.00000 4.41268 1.00000
+ 338 4.42700 1.00000 4.42700 1.00000
+ 339 4.43459 1.00000 4.43459 1.00000
+ 340 4.47178 1.00000 4.47178 1.00000
+ 341 4.49438 1.00000 4.49438 1.00000
+ 342 4.50278 1.00000 4.50278 1.00000
+ 343 4.58546 1.00000 4.58546 1.00000
+ 344 4.61731 0.99999 4.61731 0.99999
+ 345 4.61856 0.99999 4.61856 0.99999
+ 346 4.62877 0.99999 4.62877 0.99999
+ 347 4.63884 0.99999 4.63884 0.99999
+ 348 4.64184 0.99999 4.64184 0.99999
+ 349 4.70888 0.99999 4.70888 0.99999
+ 350 4.72669 0.99998 4.72669 0.99998
+ 351 4.72816 0.99998 4.72816 0.99998
+ 352 4.73254 0.99998 4.73254 0.99998
+ 353 4.73765 0.99998 4.73765 0.99998
+ 354 4.75473 0.99998 4.75473 0.99998
+ 355 4.76222 0.99998 4.76222 0.99998
+ 356 4.78780 0.99997 4.78780 0.99997
+ 357 4.80302 0.99997 4.80302 0.99997
+ 358 4.80966 0.99996 4.80966 0.99996
+ 359 4.82211 0.99996 4.82211 0.99996
+ 360 4.82690 0.99996 4.82690 0.99996
+ 361 4.88842 0.99992 4.88842 0.99992
+ 362 4.91216 0.99990 4.91216 0.99990
+ 363 4.91576 0.99990 4.91576 0.99990
+ 364 4.92996 0.99988 4.92996 0.99988
+ 365 4.94588 0.99986 4.94588 0.99986
+ 366 5.02366 0.99969 5.02366 0.99969
+ 367 5.03187 0.99966 5.03187 0.99966
+ 368 5.03460 0.99966 5.03460 0.99966
+ 369 5.10700 0.99929 5.10700 0.99929
+ 370 5.12723 0.99913 5.12723 0.99913
+ 371 5.14202 0.99899 5.14202 0.99899
+ 372 5.19685 0.99826 5.19685 0.99826
+ 373 5.23211 0.99752 5.23211 0.99752
+ 374 5.23908 0.99735 5.23908 0.99735
+ 375 5.31086 0.99457 5.31086 0.99457
+ 376 5.39288 0.98776 5.39288 0.98776
+ 377 5.41143 0.98530 5.41143 0.98530
+ 378 5.41749 0.98440 5.41749 0.98440
+ 379 5.47171 0.97347 5.47171 0.97347
+ 380 6.06850 0.08585 6.06850 0.08585
+ 381 9.18325 0.00000 9.18325 0.00000
+ 382 10.62468 0.00000 10.62468 0.00000
+ 383 10.68652 0.00000 10.68652 0.00000
+ 384 10.73441 0.00000 10.73441 0.00000
+ 385 11.85098 0.00000 11.85098 0.00000
+ 386 12.13022 0.00000 12.13022 0.00000
+ 387 12.41074 0.00000 12.41074 0.00000
+ 388 12.43315 0.00000 12.43315 0.00000
+ 389 12.47985 0.00000 12.47985 0.00000
+ 390 12.55770 0.00000 12.55770 0.00000
+ 391 12.68065 0.00000 12.68065 0.00000
+ 392 12.71175 0.00000 12.71175 0.00000
+ 393 12.72535 0.00000 12.72535 0.00000
+ 394 13.01289 0.00000 13.01289 0.00000
+ 395 13.03826 0.00000 13.03826 0.00000
+ 396 13.11713 0.00000 13.11713 0.00000
+ 397 13.28834 0.00000 13.28834 0.00000
+ 398 13.32467 0.00000 13.32467 0.00000
+ 399 13.63917 0.00000 13.63917 0.00000
+ 400 13.73215 0.00000 13.73215 0.00000
+ 401 13.99810 0.00000 13.99810 0.00000
+ 402 14.08878 0.00000 14.08878 0.00000
+ 403 14.09225 0.00000 14.09225 0.00000
+ 404 14.10287 0.00000 14.10287 0.00000
+ 405 14.20461 0.00000 14.20461 0.00000
+ 406 14.24614 0.00000 14.24614 0.00000
+ 407 14.32594 0.00000 14.32594 0.00000
+ 408 14.55589 0.00000 14.55589 0.00000
+ 409 14.56815 0.00000 14.56815 0.00000
+ 410 14.63907 0.00000 14.63907 0.00000
+ 411 14.66888 0.00000 14.66888 0.00000
+ 412 14.80141 0.00000 14.80141 0.00000
+ 413 14.81062 0.00000 14.81062 0.00000
+ 414 14.82012 0.00000 14.82012 0.00000
+ 415 14.85867 0.00000 14.85867 0.00000
+ 416 14.96511 0.00000 14.96511 0.00000
+ 417 15.15396 0.00000 15.15396 0.00000
+ 418 15.16327 0.00000 15.16327 0.00000
+ 419 15.22583 0.00000 15.22583 0.00000
+ 420 15.32248 0.00000 15.32248 0.00000
+ 421 15.38346 0.00000 15.38346 0.00000
+ 422 15.39871 0.00000 15.39871 0.00000
+ 423 15.43753 0.00000 15.43753 0.00000
+ 424 15.44624 0.00000 15.44624 0.00000
+ 425 15.45396 0.00000 15.45396 0.00000
+ 426 15.63223 0.00000 15.63223 0.00000
+ 427 15.63619 0.00000 15.63619 0.00000
+ 428 15.64830 0.00000 15.64830 0.00000
+ 429 15.69001 0.00000 15.69001 0.00000
+ 430 15.70377 0.00000 15.70377 0.00000
+ 431 15.71618 0.00000 15.71618 0.00000
+ 432 15.93154 0.00000 15.93154 0.00000
+ 433 16.02294 0.00000 16.02294 0.00000
+ 434 16.30998 0.00000 16.30998 0.00000
+ 435 16.34397 0.00000 16.34397 0.00000
+ 436 16.37285 0.00000 16.37285 0.00000
+ 437 16.41836 0.00000 16.41836 0.00000
+ 438 16.43424 0.00000 16.43424 0.00000
+ 439 16.47996 0.00000 16.47996 0.00000
+ 440 16.54192 0.00000 16.54192 0.00000
+ 441 16.60290 0.00000 16.60290 0.00000
+ 442 16.73006 0.00000 16.73006 0.00000
+ 443 16.74596 0.00000 16.74596 0.00000
+ 444 16.82258 0.00000 16.82258 0.00000
+ 445 16.89585 0.00000 16.89585 0.00000
+ 446 16.91768 0.00000 16.91768 0.00000
+ 447 17.01462 0.00000 17.01462 0.00000
+ 448 17.04343 0.00000 17.04343 0.00000
+ 449 17.04820 0.00000 17.04820 0.00000
+ 450 17.06442 0.00000 17.06442 0.00000
+ 451 17.08036 0.00000 17.08036 0.00000
+ 452 17.10749 0.00000 17.10749 0.00000
+ 453 17.11956 0.00000 17.11956 0.00000
+ 454 17.27265 0.00000 17.27265 0.00000
+ 455 17.32206 0.00000 17.32206 0.00000
+ 456 17.33172 0.00000 17.33172 0.00000
+ 457 17.42977 0.00000 17.42977 0.00000
+ 458 17.54395 0.00000 17.54395 0.00000
+ 459 17.62412 0.00000 17.62412 0.00000
+
+Fermi level: 5.83196
+
+Gap: 0.597 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.08741 -0.10569 -0.21690
+ 1 Mg 0.00851 0.04504 -0.00421
+ 2 Mg -0.06752 0.18442 -0.09900
+ 3 Mg 0.06565 -0.10634 -0.18476
+ 4 Mg -0.00851 -0.04504 0.00421
+ 5 Mg -0.01052 -0.05401 0.00033
+ 6 Mg -0.08741 0.10569 0.21690
+ 7 Mg -0.10303 0.10692 0.21265
+ 8 Mg -0.01922 0.04899 0.01609
+ 9 Mg -0.06565 0.10634 0.18476
+ 10 Mg -0.09257 0.11010 0.17429
+ 11 Mg 0.06752 -0.18442 0.09900
+ 12 Mg -0.15444 -0.20858 0.21636
+ 13 Mg -0.16269 -0.15325 -0.03336
+ 14 Mg 0.00937 -0.02429 0.00953
+ 15 Mg 0.06808 -0.16805 0.13237
+ 16 Mg -0.20050 -0.15822 -0.04509
+ 17 Mg 0.19652 0.15368 0.06015
+ 18 Mg 0.01303 0.33288 0.12553
+ 19 Mg -0.11818 0.15958 -0.10471
+ 20 Mg 0.15293 0.05788 0.29475
+ 21 Mg -0.72117 0.62708 1.51095
+ 22 Mg -0.30927 0.13020 0.03963
+ 23 Mg 0.09498 -0.17978 0.08384
+ 24 Mg 0.72249 -1.34495 0.89694
+ 25 Mg -1.45278 -0.99454 -0.31081
+ 26 Mg 0.01916 -0.04036 -0.01107
+ 27 Mg 0.11818 -0.15958 0.10471
+ 28 Mg -0.01303 -0.33288 -0.12553
+ 29 Mg 0.20050 0.15822 0.04509
+ 30 Mg -0.06808 0.16805 -0.13237
+ 31 Mg -0.00937 0.02429 -0.00953
+ 32 Mg 0.15885 0.14429 0.06082
+ 33 Mg 1.45278 0.99454 0.31081
+ 34 Mg -0.72249 1.34495 -0.89694
+ 35 Mg 0.30927 -0.13020 -0.03963
+ 36 Mg 0.72117 -0.62708 -1.51095
+ 37 Mg -0.15293 -0.05788 -0.29475
+ 38 Mg 0.01922 -0.04899 -0.01609
+ 39 Mg 0.10303 -0.10692 -0.21265
+ 40 Mg -0.01916 0.04036 0.01107
+ 41 Mg 0.01052 0.05401 -0.00033
+ 42 Mg 0.16269 0.15325 0.03336
+ 43 Mg 0.15444 0.20858 -0.21636
+ 44 Mg -0.15885 -0.14429 -0.06082
+ 45 Mg 0.09257 -0.11010 -0.17429
+ 46 Mg -0.19652 -0.15368 -0.06015
+ 47 Mg -0.09498 0.17978 -0.08384
+ 48 O -0.06451 -0.10941 -0.02616
+ 49 O -0.08566 -0.09305 -0.03182
+ 50 O -0.77033 0.11663 -0.40401
+ 51 O -0.09856 0.08117 -0.00352
+ 52 O 0.10018 0.01693 -0.05531
+ 53 O 0.00000 -0.00000 -0.00000
+ 54 O 0.58306 -0.72226 -0.25670
+ 55 O 0.09856 -0.08117 0.00352
+ 56 O -0.07602 -0.08967 0.04632
+ 57 O 0.76783 0.12979 -0.42388
+ 58 O -0.00000 -0.00000 -0.00000
+ 59 O 0.32097 0.87507 -0.24237
+ 60 O 0.08566 0.09305 0.03182
+ 61 O -0.09911 0.06007 0.05035
+ 62 O 0.00000 0.00000 0.00000
+ 63 O 0.06451 0.10941 0.02616
+ 64 O -0.01739 -0.00294 0.00960
+ 65 O -0.32097 -0.87507 0.24237
+ 66 O 0.04436 -0.07383 0.05776
+ 67 O -0.00600 -0.05048 -0.11647
+ 68 O 0.77033 -0.11663 0.40401
+ 69 O -0.00677 -0.00114 0.00374
+ 70 O -0.58306 0.72226 0.25670
+ 71 O 0.28260 0.60105 0.69593
+ 72 O 0.08065 0.06309 0.07526
+ 73 O -0.10018 -0.01693 0.05531
+ 74 O -0.03833 0.09203 0.08293
+ 75 O 0.00000 -0.00000 0.00000
+ 76 O -0.02579 -0.10219 0.07217
+ 77 O -0.08065 -0.06309 -0.07526
+ 78 O -0.28260 -0.60105 -0.69593
+ 79 O -0.76783 -0.12979 0.42388
+ 80 O -0.02104 -0.25040 0.84089
+ 81 O 0.00000 -0.00000 0.00000
+ 82 O -0.04007 0.07179 0.10123
+ 83 O 0.00600 0.05048 0.11647
+ 84 O -0.04436 0.07383 -0.05776
+ 85 O -0.00000 -0.00000 0.00000
+ 86 O 0.01739 0.00294 -0.00960
+ 87 O 0.04007 -0.07179 -0.10123
+ 88 O 0.09911 -0.06007 -0.05035
+ 89 O -0.00000 0.00000 -0.00000
+ 90 O 0.00677 0.00114 -0.00374
+ 91 O 0.02579 0.10219 -0.07217
+ 92 O 0.07602 0.08967 -0.04632
+ 93 O 0.03833 -0.09203 -0.08293
+ 94 O 0.02104 0.25040 -0.84089
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg Mg
+ O O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO O OMOMO
+ OMgMg MOMg MgO
+ O Mg MOMg MggO
+ OMggO OMgMO
+ Mg MgO Mgg MO Mg
+ Mg OMOO Mg OMgOO
+ OMgg O Mgg
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.284606 0.131742 7.798884 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577204 -2.173186 7.115661 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.165810 5.254408 7.815045 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.428534 2.890382 7.091764 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858479 0.139563 7.828357 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.720230 0.574275 6.405093 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.565880 -2.165365 7.145133 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.013296 -1.729565 5.721798 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.580980 -1.301313 4.271633 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.008916 5.244111 7.852253 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.590051 5.680212 6.428224 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.728360 2.880085 7.128972 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.879954 3.312851 5.722209 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.853173 3.755915 4.264673 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.438540 0.578402 6.405746 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.869472 0.994847 4.999429 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.745821 1.432220 3.551559 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.182813 -1.723023 5.700450 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579885 -1.262817 4.286604 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.015494 -0.850499 2.831362 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.598811 5.672775 6.444469 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.091965 6.180937 5.174405 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.619730 6.554228 3.563206 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.308935 3.316282 5.704359 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.811159 3.604790 4.384510 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.044918 4.085529 2.806620 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017870 1.011659 4.980102 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.452945 1.431534 3.573217 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857565 1.843852 2.117975 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.183271 -0.851185 2.853020 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.567978 -0.413812 1.405150 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001090 0.002633 -0.001167 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.177117 6.120710 4.989291 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.763643 6.663623 3.597959 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.092433 7.144361 2.020069 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.338456 4.194923 2.841373 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.810690 4.568214 1.230174 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.880086 5.076377 -0.039890 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.018430 1.882348 2.132946 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.450746 2.310600 0.682781 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731932 -0.430624 1.424477 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.157681 0.006760 -0.000514 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.177904 6.993236 2.139905 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.598680 7.436301 0.682370 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.853960 4.628441 1.415288 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.308776 5.068939 -0.023645 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.566990 2.304058 0.704129 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.722142 7.432869 0.700220 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.287983 -0.159508 4.621675 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.283246 7.685178 3.909149 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.339250 4.953831 4.573586 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.143467 2.625771 3.912988 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.846675 -0.143114 4.618525 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.785265 7.606566 3.881289 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.887610 8.123380 2.491591 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.286602 8.558293 1.073175 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.620972 4.955323 4.571564 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.040696 2.726212 3.883157 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.747831 3.063974 2.495430 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.143276 3.494281 1.074443 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.850532 0.740543 1.782904 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.872952 1.161741 0.356886 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.678029 8.022939 2.521422 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.852188 8.558239 1.076743 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.718106 6.384528 8.168206 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.620525 5.795321 1.830992 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.014470 6.245948 0.356400 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.503991 3.142585 2.523289 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.036161 3.562810 1.156385 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.588811 1.315896 8.193474 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.284126 0.724149 1.786054 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.713889 1.174009 0.367209 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.440225 6.377657 8.193097 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.286091 6.818596 6.750544 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.682565 7.186341 5.248194 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.339697 5.793829 1.833015 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.857086 6.214113 0.463221 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.584362 1.317514 8.199343 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.156795 1.749965 6.775812 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.570913 2.190912 5.327836 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.435501 -0.580706 6.047693 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.853089 6.816978 6.744675 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.424551 7.254871 5.330136 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.295745 4.503203 6.048179 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.002774 1.756836 6.750920 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567876 2.190858 5.331404 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.723561 -0.592974 6.037370 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.861639 4.535038 5.941358 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:31:19 57.222933 -1.46 -0.0000
+iter: 2 20:31:23 57.264479 -2.60 -2.29 -0.0000
+iter: 3 20:31:28 57.550132c -2.46 -2.33 -0.0000
+iter: 4 20:31:32 57.540989c -3.13 -2.82 -0.0000
+iter: 5 20:31:37 57.559709c -4.00 -2.87 -0.0000
+iter: 6 20:31:41 57.554834c -3.94 -2.95 +0.0000
+iter: 7 20:31:46 57.564963c -4.55 -3.08 +0.0000
+iter: 8 20:31:50 57.566757c -4.54 -3.42 +0.0000
+iter: 9 20:31:55 57.566381c -5.85 -3.82 +0.0000
+iter: 10 20:31:59 57.566658c -5.32 -3.71 +0.0000
+iter: 11 20:32:03 57.566714c -6.72 -4.17c +0.0000
+iter: 12 20:32:08 57.566703c -6.68 -4.41c +0.0000
+iter: 13 20:32:12 57.566710c -7.11 -4.55c +0.0000
+iter: 14 20:32:17 57.566708c -7.60c -4.78c +0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (4.046065, -8.104164, 4.847748) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1287.928307
+Potential: +1822.650564
+External: +0.000000
+XC: -488.102124
+Entropy (-ST): -0.000010
+Local: +10.946580
+SIC: +0.000000
+--------------------------
+Free energy: +57.566703
+Extrapolated: +57.566708
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.04718 1.00000 -67.04718 1.00000
+ 1 -67.04426 1.00000 -67.04426 1.00000
+ 2 -67.04377 1.00000 -67.04377 1.00000
+ 3 -67.04356 1.00000 -67.04356 1.00000
+ 4 -67.04201 1.00000 -67.04201 1.00000
+ 5 -67.04198 1.00000 -67.04198 1.00000
+ 6 -67.04193 1.00000 -67.04193 1.00000
+ 7 -67.04162 1.00000 -67.04162 1.00000
+ 8 -67.04139 1.00000 -67.04139 1.00000
+ 9 -67.04096 1.00000 -67.04096 1.00000
+ 10 -67.04045 1.00000 -67.04045 1.00000
+ 11 -67.04007 1.00000 -67.04007 1.00000
+ 12 -67.03032 1.00000 -67.03032 1.00000
+ 13 -67.03028 1.00000 -67.03028 1.00000
+ 14 -67.02980 1.00000 -67.02980 1.00000
+ 15 -67.02961 1.00000 -67.02961 1.00000
+ 16 -67.00343 1.00000 -67.00343 1.00000
+ 17 -67.00324 1.00000 -67.00324 1.00000
+ 18 -66.97781 1.00000 -66.97781 1.00000
+ 19 -66.97666 1.00000 -66.97666 1.00000
+ 20 -66.97661 1.00000 -66.97661 1.00000
+ 21 -66.97622 1.00000 -66.97622 1.00000
+ 22 -66.97584 1.00000 -66.97584 1.00000
+ 23 -66.97567 1.00000 -66.97567 1.00000
+ 24 -66.97540 1.00000 -66.97540 1.00000
+ 25 -66.97522 1.00000 -66.97522 1.00000
+ 26 -66.96921 1.00000 -66.96921 1.00000
+ 27 -66.96839 1.00000 -66.96839 1.00000
+ 28 -66.96820 1.00000 -66.96820 1.00000
+ 29 -66.96774 1.00000 -66.96774 1.00000
+ 30 -66.96757 1.00000 -66.96757 1.00000
+ 31 -66.96737 1.00000 -66.96737 1.00000
+ 32 -66.96656 1.00000 -66.96656 1.00000
+ 33 -66.96641 1.00000 -66.96641 1.00000
+ 34 -66.62153 1.00000 -66.62153 1.00000
+ 35 -66.62113 1.00000 -66.62113 1.00000
+ 36 -66.62066 1.00000 -66.62066 1.00000
+ 37 -66.62052 1.00000 -66.62052 1.00000
+ 38 -66.61221 1.00000 -66.61221 1.00000
+ 39 -66.61207 1.00000 -66.61207 1.00000
+ 40 -66.60333 1.00000 -66.60333 1.00000
+ 41 -66.60320 1.00000 -66.60320 1.00000
+ 42 -66.45384 1.00000 -66.45384 1.00000
+ 43 -66.45341 1.00000 -66.45341 1.00000
+ 44 -66.45334 1.00000 -66.45334 1.00000
+ 45 -66.45309 1.00000 -66.45309 1.00000
+ 46 -66.43066 1.00000 -66.43066 1.00000
+ 47 -66.43043 1.00000 -66.43043 1.00000
+ 48 -33.82417 1.00000 -33.82417 1.00000
+ 49 -33.82111 1.00000 -33.82111 1.00000
+ 50 -33.81860 1.00000 -33.81860 1.00000
+ 51 -33.81554 1.00000 -33.81554 1.00000
+ 52 -33.81219 1.00000 -33.81219 1.00000
+ 53 -33.81125 1.00000 -33.81125 1.00000
+ 54 -33.81116 1.00000 -33.81116 1.00000
+ 55 -33.80828 1.00000 -33.80828 1.00000
+ 56 -33.80289 1.00000 -33.80289 1.00000
+ 57 -33.80226 1.00000 -33.80226 1.00000
+ 58 -33.80039 1.00000 -33.80039 1.00000
+ 59 -33.79769 1.00000 -33.79769 1.00000
+ 60 -33.79657 1.00000 -33.79657 1.00000
+ 61 -33.79598 1.00000 -33.79598 1.00000
+ 62 -33.79415 1.00000 -33.79415 1.00000
+ 63 -33.79229 1.00000 -33.79229 1.00000
+ 64 -33.79055 1.00000 -33.79055 1.00000
+ 65 -33.78867 1.00000 -33.78867 1.00000
+ 66 -33.78406 1.00000 -33.78406 1.00000
+ 67 -33.78036 1.00000 -33.78036 1.00000
+ 68 -33.77945 1.00000 -33.77945 1.00000
+ 69 -33.77893 1.00000 -33.77893 1.00000
+ 70 -33.77769 1.00000 -33.77769 1.00000
+ 71 -33.77711 1.00000 -33.77711 1.00000
+ 72 -33.77454 1.00000 -33.77454 1.00000
+ 73 -33.77337 1.00000 -33.77337 1.00000
+ 74 -33.77318 1.00000 -33.77318 1.00000
+ 75 -33.77055 1.00000 -33.77055 1.00000
+ 76 -33.77010 1.00000 -33.77010 1.00000
+ 77 -33.76961 1.00000 -33.76961 1.00000
+ 78 -33.76789 1.00000 -33.76789 1.00000
+ 79 -33.76633 1.00000 -33.76633 1.00000
+ 80 -33.76438 1.00000 -33.76438 1.00000
+ 81 -33.76257 1.00000 -33.76257 1.00000
+ 82 -33.76244 1.00000 -33.76244 1.00000
+ 83 -33.76215 1.00000 -33.76215 1.00000
+ 84 -33.76106 1.00000 -33.76106 1.00000
+ 85 -33.75943 1.00000 -33.75943 1.00000
+ 86 -33.75936 1.00000 -33.75936 1.00000
+ 87 -33.75870 1.00000 -33.75870 1.00000
+ 88 -33.75798 1.00000 -33.75798 1.00000
+ 89 -33.75712 1.00000 -33.75712 1.00000
+ 90 -33.75623 1.00000 -33.75623 1.00000
+ 91 -33.75501 1.00000 -33.75501 1.00000
+ 92 -33.75326 1.00000 -33.75326 1.00000
+ 93 -33.74983 1.00000 -33.74983 1.00000
+ 94 -33.74834 1.00000 -33.74834 1.00000
+ 95 -33.74670 1.00000 -33.74670 1.00000
+ 96 -33.74647 1.00000 -33.74647 1.00000
+ 97 -33.74335 1.00000 -33.74335 1.00000
+ 98 -33.74163 1.00000 -33.74163 1.00000
+ 99 -33.74091 1.00000 -33.74091 1.00000
+ 100 -33.73907 1.00000 -33.73907 1.00000
+ 101 -33.73781 1.00000 -33.73781 1.00000
+ 102 -33.73382 1.00000 -33.73382 1.00000
+ 103 -33.73277 1.00000 -33.73277 1.00000
+ 104 -33.72974 1.00000 -33.72974 1.00000
+ 105 -33.72960 1.00000 -33.72960 1.00000
+ 106 -33.72683 1.00000 -33.72683 1.00000
+ 107 -33.72543 1.00000 -33.72543 1.00000
+ 108 -33.72335 1.00000 -33.72335 1.00000
+ 109 -33.72188 1.00000 -33.72188 1.00000
+ 110 -33.72064 1.00000 -33.72064 1.00000
+ 111 -33.71992 1.00000 -33.71992 1.00000
+ 112 -33.71843 1.00000 -33.71843 1.00000
+ 113 -33.71825 1.00000 -33.71825 1.00000
+ 114 -33.71717 1.00000 -33.71717 1.00000
+ 115 -33.71621 1.00000 -33.71621 1.00000
+ 116 -33.71527 1.00000 -33.71527 1.00000
+ 117 -33.71502 1.00000 -33.71502 1.00000
+ 118 -33.71260 1.00000 -33.71260 1.00000
+ 119 -33.71165 1.00000 -33.71165 1.00000
+ 120 -33.71148 1.00000 -33.71148 1.00000
+ 121 -33.71134 1.00000 -33.71134 1.00000
+ 122 -33.70967 1.00000 -33.70967 1.00000
+ 123 -33.70770 1.00000 -33.70770 1.00000
+ 124 -33.70685 1.00000 -33.70685 1.00000
+ 125 -33.70607 1.00000 -33.70607 1.00000
+ 126 -33.70363 1.00000 -33.70363 1.00000
+ 127 -33.70346 1.00000 -33.70346 1.00000
+ 128 -33.70307 1.00000 -33.70307 1.00000
+ 129 -33.70303 1.00000 -33.70303 1.00000
+ 130 -33.70130 1.00000 -33.70130 1.00000
+ 131 -33.70011 1.00000 -33.70011 1.00000
+ 132 -33.69740 1.00000 -33.69740 1.00000
+ 133 -33.69683 1.00000 -33.69683 1.00000
+ 134 -33.69654 1.00000 -33.69654 1.00000
+ 135 -33.69642 1.00000 -33.69642 1.00000
+ 136 -33.69412 1.00000 -33.69412 1.00000
+ 137 -33.69393 1.00000 -33.69393 1.00000
+ 138 -33.69344 1.00000 -33.69344 1.00000
+ 139 -33.69018 1.00000 -33.69018 1.00000
+ 140 -33.68989 1.00000 -33.68989 1.00000
+ 141 -33.68987 1.00000 -33.68987 1.00000
+ 142 -33.68906 1.00000 -33.68906 1.00000
+ 143 -33.68473 1.00000 -33.68473 1.00000
+ 144 -33.68409 1.00000 -33.68409 1.00000
+ 145 -33.68242 1.00000 -33.68242 1.00000
+ 146 -33.68191 1.00000 -33.68191 1.00000
+ 147 -33.68067 1.00000 -33.68067 1.00000
+ 148 -33.67998 1.00000 -33.67998 1.00000
+ 149 -33.67577 1.00000 -33.67577 1.00000
+ 150 -33.36330 1.00000 -33.36330 1.00000
+ 151 -33.36273 1.00000 -33.36273 1.00000
+ 152 -33.36210 1.00000 -33.36210 1.00000
+ 153 -33.36205 1.00000 -33.36205 1.00000
+ 154 -33.36197 1.00000 -33.36197 1.00000
+ 155 -33.36169 1.00000 -33.36169 1.00000
+ 156 -33.36161 1.00000 -33.36161 1.00000
+ 157 -33.36133 1.00000 -33.36133 1.00000
+ 158 -33.35400 1.00000 -33.35400 1.00000
+ 159 -33.35394 1.00000 -33.35394 1.00000
+ 160 -33.35309 1.00000 -33.35309 1.00000
+ 161 -33.35302 1.00000 -33.35302 1.00000
+ 162 -33.34893 1.00000 -33.34893 1.00000
+ 163 -33.34861 1.00000 -33.34861 1.00000
+ 164 -33.34796 1.00000 -33.34796 1.00000
+ 165 -33.34786 1.00000 -33.34786 1.00000
+ 166 -33.34584 1.00000 -33.34584 1.00000
+ 167 -33.34569 1.00000 -33.34569 1.00000
+ 168 -33.34424 1.00000 -33.34424 1.00000
+ 169 -33.34412 1.00000 -33.34412 1.00000
+ 170 -33.33954 1.00000 -33.33954 1.00000
+ 171 -33.33936 1.00000 -33.33936 1.00000
+ 172 -33.33016 1.00000 -33.33016 1.00000
+ 173 -33.33015 1.00000 -33.33015 1.00000
+ 174 -33.26557 1.00000 -33.26557 1.00000
+ 175 -33.26138 1.00000 -33.26138 1.00000
+ 176 -33.26134 1.00000 -33.26134 1.00000
+ 177 -33.25863 1.00000 -33.25863 1.00000
+ 178 -33.23856 1.00000 -33.23856 1.00000
+ 179 -33.23802 1.00000 -33.23802 1.00000
+ 180 -33.16268 1.00000 -33.16268 1.00000
+ 181 -33.15853 1.00000 -33.15853 1.00000
+ 182 -33.15767 1.00000 -33.15767 1.00000
+ 183 -33.15711 1.00000 -33.15711 1.00000
+ 184 -33.15699 1.00000 -33.15699 1.00000
+ 185 -33.15584 1.00000 -33.15584 1.00000
+ 186 -33.15580 1.00000 -33.15580 1.00000
+ 187 -33.15119 1.00000 -33.15119 1.00000
+ 188 -33.13542 1.00000 -33.13542 1.00000
+ 189 -33.13417 1.00000 -33.13417 1.00000
+ 190 -33.13259 1.00000 -33.13259 1.00000
+ 191 -33.13148 1.00000 -33.13148 1.00000
+ 192 -14.53455 1.00000 -14.53455 1.00000
+ 193 -14.13631 1.00000 -14.13631 1.00000
+ 194 -14.08568 1.00000 -14.08568 1.00000
+ 195 -14.07981 1.00000 -14.07981 1.00000
+ 196 -14.05598 1.00000 -14.05598 1.00000
+ 197 -14.03229 1.00000 -14.03229 1.00000
+ 198 -13.99649 1.00000 -13.99649 1.00000
+ 199 -13.91443 1.00000 -13.91443 1.00000
+ 200 -13.90614 1.00000 -13.90614 1.00000
+ 201 -13.88936 1.00000 -13.88936 1.00000
+ 202 -13.86628 1.00000 -13.86628 1.00000
+ 203 -13.80309 1.00000 -13.80309 1.00000
+ 204 -13.75564 1.00000 -13.75564 1.00000
+ 205 -13.73551 1.00000 -13.73551 1.00000
+ 206 -13.70278 1.00000 -13.70278 1.00000
+ 207 -13.69825 1.00000 -13.69825 1.00000
+ 208 -13.69217 1.00000 -13.69217 1.00000
+ 209 -13.62738 1.00000 -13.62738 1.00000
+ 210 -13.60980 1.00000 -13.60980 1.00000
+ 211 -13.60838 1.00000 -13.60838 1.00000
+ 212 -13.55776 1.00000 -13.55776 1.00000
+ 213 -13.54380 1.00000 -13.54380 1.00000
+ 214 -13.53521 1.00000 -13.53521 1.00000
+ 215 -13.51232 1.00000 -13.51232 1.00000
+ 216 -13.47498 1.00000 -13.47498 1.00000
+ 217 -13.47450 1.00000 -13.47450 1.00000
+ 218 -13.47143 1.00000 -13.47143 1.00000
+ 219 -13.46474 1.00000 -13.46474 1.00000
+ 220 -13.45855 1.00000 -13.45855 1.00000
+ 221 -13.43350 1.00000 -13.43350 1.00000
+ 222 -13.42479 1.00000 -13.42479 1.00000
+ 223 -13.41546 1.00000 -13.41546 1.00000
+ 224 -13.40702 1.00000 -13.40702 1.00000
+ 225 -13.39839 1.00000 -13.39839 1.00000
+ 226 -13.37910 1.00000 -13.37910 1.00000
+ 227 -13.33060 1.00000 -13.33060 1.00000
+ 228 -13.27357 1.00000 -13.27357 1.00000
+ 229 -13.24917 1.00000 -13.24917 1.00000
+ 230 -13.24581 1.00000 -13.24581 1.00000
+ 231 -13.07391 1.00000 -13.07391 1.00000
+ 232 -13.06483 1.00000 -13.06483 1.00000
+ 233 -13.04646 1.00000 -13.04646 1.00000
+ 234 -12.95381 1.00000 -12.95381 1.00000
+ 235 -12.95040 1.00000 -12.95040 1.00000
+ 236 -12.94427 1.00000 -12.94427 1.00000
+ 237 -12.91892 1.00000 -12.91892 1.00000
+ 238 -12.91570 1.00000 -12.91570 1.00000
+ 239 0.27933 1.00000 0.27933 1.00000
+ 240 0.28074 1.00000 0.28074 1.00000
+ 241 0.28116 1.00000 0.28116 1.00000
+ 242 0.36463 1.00000 0.36463 1.00000
+ 243 0.72693 1.00000 0.72693 1.00000
+ 244 0.72975 1.00000 0.72975 1.00000
+ 245 0.73636 1.00000 0.73636 1.00000
+ 246 1.10823 1.00000 1.10823 1.00000
+ 247 1.11251 1.00000 1.11251 1.00000
+ 248 1.21612 1.00000 1.21612 1.00000
+ 249 1.30127 1.00000 1.30127 1.00000
+ 250 1.30629 1.00000 1.30629 1.00000
+ 251 1.33821 1.00000 1.33821 1.00000
+ 252 1.34190 1.00000 1.34190 1.00000
+ 253 1.37354 1.00000 1.37354 1.00000
+ 254 1.37754 1.00000 1.37754 1.00000
+ 255 1.38713 1.00000 1.38713 1.00000
+ 256 1.42309 1.00000 1.42309 1.00000
+ 257 1.44310 1.00000 1.44310 1.00000
+ 258 1.44906 1.00000 1.44906 1.00000
+ 259 1.47876 1.00000 1.47876 1.00000
+ 260 1.47885 1.00000 1.47885 1.00000
+ 261 1.50380 1.00000 1.50380 1.00000
+ 262 1.52220 1.00000 1.52220 1.00000
+ 263 1.54978 1.00000 1.54978 1.00000
+ 264 1.55807 1.00000 1.55807 1.00000
+ 265 1.61084 1.00000 1.61084 1.00000
+ 266 1.65259 1.00000 1.65259 1.00000
+ 267 1.71730 1.00000 1.71730 1.00000
+ 268 1.72146 1.00000 1.72146 1.00000
+ 269 1.72319 1.00000 1.72319 1.00000
+ 270 1.78361 1.00000 1.78361 1.00000
+ 271 1.84424 1.00000 1.84424 1.00000
+ 272 1.86222 1.00000 1.86222 1.00000
+ 273 1.95460 1.00000 1.95460 1.00000
+ 274 1.97244 1.00000 1.97244 1.00000
+ 275 2.04161 1.00000 2.04161 1.00000
+ 276 2.05555 1.00000 2.05555 1.00000
+ 277 2.06628 1.00000 2.06628 1.00000
+ 278 2.12125 1.00000 2.12125 1.00000
+ 279 2.23754 1.00000 2.23754 1.00000
+ 280 2.26227 1.00000 2.26227 1.00000
+ 281 2.35836 1.00000 2.35836 1.00000
+ 282 2.37500 1.00000 2.37500 1.00000
+ 283 2.38415 1.00000 2.38415 1.00000
+ 284 2.43299 1.00000 2.43299 1.00000
+ 285 2.43739 1.00000 2.43739 1.00000
+ 286 2.44554 1.00000 2.44554 1.00000
+ 287 2.55588 1.00000 2.55588 1.00000
+ 288 2.57026 1.00000 2.57026 1.00000
+ 289 2.60070 1.00000 2.60070 1.00000
+ 290 2.63720 1.00000 2.63720 1.00000
+ 291 2.64213 1.00000 2.64213 1.00000
+ 292 2.79396 1.00000 2.79396 1.00000
+ 293 2.85822 1.00000 2.85822 1.00000
+ 294 2.87524 1.00000 2.87524 1.00000
+ 295 2.87824 1.00000 2.87824 1.00000
+ 296 2.93192 1.00000 2.93192 1.00000
+ 297 2.98857 1.00000 2.98857 1.00000
+ 298 3.07887 1.00000 3.07887 1.00000
+ 299 3.16093 1.00000 3.16093 1.00000
+ 300 3.23476 1.00000 3.23476 1.00000
+ 301 3.24445 1.00000 3.24445 1.00000
+ 302 3.33483 1.00000 3.33483 1.00000
+ 303 3.33986 1.00000 3.33986 1.00000
+ 304 3.40505 1.00000 3.40505 1.00000
+ 305 3.47367 1.00000 3.47367 1.00000
+ 306 3.49017 1.00000 3.49017 1.00000
+ 307 3.50815 1.00000 3.50815 1.00000
+ 308 3.65815 1.00000 3.65815 1.00000
+ 309 3.66033 1.00000 3.66033 1.00000
+ 310 3.90769 1.00000 3.90769 1.00000
+ 311 3.93996 1.00000 3.93996 1.00000
+ 312 3.94526 1.00000 3.94526 1.00000
+ 313 3.96325 1.00000 3.96325 1.00000
+ 314 3.97951 1.00000 3.97951 1.00000
+ 315 3.98083 1.00000 3.98083 1.00000
+ 316 3.98415 1.00000 3.98415 1.00000
+ 317 3.99439 1.00000 3.99439 1.00000
+ 318 4.01933 1.00000 4.01933 1.00000
+ 319 4.03531 1.00000 4.03531 1.00000
+ 320 4.06341 1.00000 4.06341 1.00000
+ 321 4.10850 1.00000 4.10850 1.00000
+ 322 4.11313 1.00000 4.11313 1.00000
+ 323 4.11391 1.00000 4.11391 1.00000
+ 324 4.16152 1.00000 4.16152 1.00000
+ 325 4.17781 1.00000 4.17781 1.00000
+ 326 4.19804 1.00000 4.19804 1.00000
+ 327 4.20967 1.00000 4.20967 1.00000
+ 328 4.23112 1.00000 4.23112 1.00000
+ 329 4.23627 1.00000 4.23627 1.00000
+ 330 4.25148 1.00000 4.25148 1.00000
+ 331 4.25729 1.00000 4.25729 1.00000
+ 332 4.26707 1.00000 4.26707 1.00000
+ 333 4.29530 1.00000 4.29530 1.00000
+ 334 4.31087 1.00000 4.31087 1.00000
+ 335 4.34615 1.00000 4.34615 1.00000
+ 336 4.34921 1.00000 4.34921 1.00000
+ 337 4.36566 1.00000 4.36566 1.00000
+ 338 4.38940 1.00000 4.38940 1.00000
+ 339 4.39138 1.00000 4.39138 1.00000
+ 340 4.39598 1.00000 4.39598 1.00000
+ 341 4.40045 1.00000 4.40045 1.00000
+ 342 4.43155 1.00000 4.43155 1.00000
+ 343 4.45436 1.00000 4.45436 1.00000
+ 344 4.47344 1.00000 4.47344 1.00000
+ 345 4.48824 1.00000 4.48824 1.00000
+ 346 4.49338 1.00000 4.49338 1.00000
+ 347 4.57062 1.00000 4.57062 1.00000
+ 348 4.58515 1.00000 4.58515 1.00000
+ 349 4.59692 1.00000 4.59692 1.00000
+ 350 4.61571 1.00000 4.61571 1.00000
+ 351 4.62820 1.00000 4.62820 1.00000
+ 352 4.65376 1.00000 4.65376 1.00000
+ 353 4.65471 1.00000 4.65471 1.00000
+ 354 4.66351 1.00000 4.66351 1.00000
+ 355 4.69679 1.00000 4.69679 1.00000
+ 356 4.71155 1.00000 4.71155 1.00000
+ 357 4.72997 1.00000 4.72997 1.00000
+ 358 4.79285 1.00000 4.79285 1.00000
+ 359 4.80464 1.00000 4.80464 1.00000
+ 360 4.85389 1.00000 4.85389 1.00000
+ 361 4.85549 1.00000 4.85549 1.00000
+ 362 4.85593 1.00000 4.85593 1.00000
+ 363 4.87975 1.00000 4.87975 1.00000
+ 364 4.91842 1.00000 4.91842 1.00000
+ 365 4.97200 1.00000 4.97200 1.00000
+ 366 4.99760 1.00000 4.99760 1.00000
+ 367 5.04627 1.00000 5.04627 1.00000
+ 368 5.06277 1.00000 5.06277 1.00000
+ 369 5.08958 1.00000 5.08958 1.00000
+ 370 5.13156 1.00000 5.13156 1.00000
+ 371 5.14257 1.00000 5.14257 1.00000
+ 372 5.18310 1.00000 5.18310 1.00000
+ 373 5.20355 1.00000 5.20355 1.00000
+ 374 5.24919 1.00000 5.24919 1.00000
+ 375 5.28050 1.00000 5.28050 1.00000
+ 376 5.32823 1.00000 5.32823 1.00000
+ 377 5.36090 1.00000 5.36090 1.00000
+ 378 5.36430 1.00000 5.36430 1.00000
+ 379 5.43298 1.00000 5.43298 1.00000
+ 380 8.22063 0.00000 8.22063 0.00000
+ 381 10.00983 0.00000 10.00983 0.00000
+ 382 11.56730 0.00000 11.56730 0.00000
+ 383 11.73539 0.00000 11.73539 0.00000
+ 384 12.21092 0.00000 12.21092 0.00000
+ 385 12.34376 0.00000 12.34376 0.00000
+ 386 12.35520 0.00000 12.35520 0.00000
+ 387 12.38932 0.00000 12.38932 0.00000
+ 388 12.39178 0.00000 12.39178 0.00000
+ 389 12.40670 0.00000 12.40670 0.00000
+ 390 12.44213 0.00000 12.44213 0.00000
+ 391 12.45525 0.00000 12.45525 0.00000
+ 392 12.49407 0.00000 12.49407 0.00000
+ 393 12.75775 0.00000 12.75775 0.00000
+ 394 12.81341 0.00000 12.81341 0.00000
+ 395 13.02926 0.00000 13.02926 0.00000
+ 396 13.07150 0.00000 13.07150 0.00000
+ 397 13.51962 0.00000 13.51962 0.00000
+ 398 13.52285 0.00000 13.52285 0.00000
+ 399 13.62434 0.00000 13.62434 0.00000
+ 400 13.85895 0.00000 13.85895 0.00000
+ 401 13.99999 0.00000 13.99999 0.00000
+ 402 14.00637 0.00000 14.00637 0.00000
+ 403 14.00876 0.00000 14.00876 0.00000
+ 404 14.26183 0.00000 14.26183 0.00000
+ 405 14.27156 0.00000 14.27156 0.00000
+ 406 14.30178 0.00000 14.30178 0.00000
+ 407 14.30693 0.00000 14.30693 0.00000
+ 408 14.52997 0.00000 14.52997 0.00000
+ 409 14.54918 0.00000 14.54918 0.00000
+ 410 14.59293 0.00000 14.59293 0.00000
+ 411 14.62291 0.00000 14.62291 0.00000
+ 412 14.66479 0.00000 14.66479 0.00000
+ 413 14.67797 0.00000 14.67797 0.00000
+ 414 14.71516 0.00000 14.71516 0.00000
+ 415 14.85932 0.00000 14.85932 0.00000
+ 416 14.91114 0.00000 14.91114 0.00000
+ 417 14.91889 0.00000 14.91889 0.00000
+ 418 14.93239 0.00000 14.93239 0.00000
+ 419 15.12785 0.00000 15.12785 0.00000
+ 420 15.17428 0.00000 15.17428 0.00000
+ 421 15.26388 0.00000 15.26388 0.00000
+ 422 15.29764 0.00000 15.29764 0.00000
+ 423 15.29941 0.00000 15.29941 0.00000
+ 424 15.34279 0.00000 15.34279 0.00000
+ 425 15.37273 0.00000 15.37273 0.00000
+ 426 15.39195 0.00000 15.39195 0.00000
+ 427 15.49106 0.00000 15.49106 0.00000
+ 428 15.55230 0.00000 15.55230 0.00000
+ 429 15.56018 0.00000 15.56018 0.00000
+ 430 15.83320 0.00000 15.83320 0.00000
+ 431 15.85116 0.00000 15.85116 0.00000
+ 432 15.94336 0.00000 15.94336 0.00000
+ 433 15.99358 0.00000 15.99358 0.00000
+ 434 16.11885 0.00000 16.11885 0.00000
+ 435 16.14321 0.00000 16.14321 0.00000
+ 436 16.14420 0.00000 16.14420 0.00000
+ 437 16.26999 0.00000 16.26999 0.00000
+ 438 16.36373 0.00000 16.36373 0.00000
+ 439 16.38442 0.00000 16.38442 0.00000
+ 440 16.47291 0.00000 16.47291 0.00000
+ 441 16.50573 0.00000 16.50573 0.00000
+ 442 16.56223 0.00000 16.56223 0.00000
+ 443 16.58484 0.00000 16.58484 0.00000
+ 444 16.62631 0.00000 16.62631 0.00000
+ 445 16.79085 0.00000 16.79085 0.00000
+ 446 16.80380 0.00000 16.80380 0.00000
+ 447 16.83959 0.00000 16.83959 0.00000
+ 448 16.87172 0.00000 16.87172 0.00000
+ 449 16.87931 0.00000 16.87931 0.00000
+ 450 16.90734 0.00000 16.90734 0.00000
+ 451 16.97155 0.00000 16.97155 0.00000
+ 452 17.01756 0.00000 17.01756 0.00000
+ 453 17.02409 0.00000 17.02409 0.00000
+ 454 17.03151 0.00000 17.03151 0.00000
+ 455 17.17159 0.00000 17.17159 0.00000
+ 456 17.28519 0.00000 17.28519 0.00000
+ 457 17.29809 0.00000 17.29809 0.00000
+ 458 17.36654 0.00000 17.36654 0.00000
+ 459 17.54023 0.00000 17.54023 0.00000
+
+Fermi level: 6.88390
+
+Gap: 2.788 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.39813 0.19232 0.57956
+ 1 Mg -0.03663 -0.18726 0.03703
+ 2 Mg 0.24940 -0.61692 0.11231
+ 3 Mg -0.24542 0.46922 0.40396
+ 4 Mg 0.03663 0.18726 -0.03703
+ 5 Mg 0.08725 0.15731 -0.12108
+ 6 Mg 0.39813 -0.19232 -0.57956
+ 7 Mg 0.20909 -0.14671 -0.69365
+ 8 Mg 0.18378 -0.11150 -0.02854
+ 9 Mg 0.24542 -0.46922 -0.40396
+ 10 Mg 0.10157 -0.44411 -0.49547
+ 11 Mg -0.24940 0.61692 -0.11231
+ 12 Mg 0.54715 0.75643 -0.78345
+ 13 Mg 0.34847 0.52018 0.24702
+ 14 Mg 0.01859 -0.00128 0.03329
+ 15 Mg -0.34314 0.37706 -0.43042
+ 16 Mg 0.64174 0.29053 0.22394
+ 17 Mg -0.63022 -0.36615 -0.01185
+ 18 Mg -0.05743 -1.11570 -0.44565
+ 19 Mg 0.28045 -0.38765 0.46503
+ 20 Mg -0.54600 -0.20178 -1.05082
+ 21 Mg 0.76415 -0.67477 -1.62477
+ 22 Mg 1.11412 -0.47562 -0.13367
+ 23 Mg -0.12472 0.63800 -0.18114
+ 24 Mg -0.74654 1.41828 -0.91805
+ 25 Mg 1.55643 1.06702 0.34369
+ 26 Mg -0.09646 0.16476 0.03644
+ 27 Mg -0.28045 0.38765 -0.46503
+ 28 Mg 0.05743 1.11570 0.44565
+ 29 Mg -0.64174 -0.29053 -0.22394
+ 30 Mg 0.34314 -0.37706 0.43042
+ 31 Mg -0.01859 0.00128 -0.03329
+ 32 Mg -0.33825 -0.56787 -0.08175
+ 33 Mg -1.55643 -1.06702 -0.34369
+ 34 Mg 0.74654 -1.41828 0.91805
+ 35 Mg -1.11412 0.47562 0.13367
+ 36 Mg -0.76415 0.67477 1.62477
+ 37 Mg 0.54600 0.20178 1.05082
+ 38 Mg -0.18378 0.11150 0.02854
+ 39 Mg -0.20909 0.14671 0.69365
+ 40 Mg 0.09646 -0.16476 -0.03644
+ 41 Mg -0.08725 -0.15731 0.12108
+ 42 Mg -0.34847 -0.52018 -0.24702
+ 43 Mg -0.54715 -0.75643 0.78345
+ 44 Mg 0.33825 0.56787 0.08175
+ 45 Mg -0.10157 0.44411 0.49547
+ 46 Mg 0.63022 0.36615 0.01185
+ 47 Mg 0.12472 -0.63800 0.18114
+ 48 O 0.30691 0.20652 0.15413
+ 49 O 1.38936 1.02046 0.33275
+ 50 O 0.55957 -0.09490 0.34389
+ 51 O 0.20057 -0.35627 0.07808
+ 52 O -0.16856 -0.02849 0.09306
+ 53 O 0.00000 0.00000 0.00000
+ 54 O -0.46101 0.55279 0.20408
+ 55 O -0.20057 0.35627 -0.07808
+ 56 O 0.24712 0.33320 0.01971
+ 57 O -0.51367 -0.08683 0.28357
+ 58 O 0.00000 0.00000 0.00000
+ 59 O -0.25934 -0.67455 0.19360
+ 60 O -1.38936 -1.02046 -0.33275
+ 61 O 0.19172 -0.25902 -0.26197
+ 62 O -0.00000 -0.00000 -0.00000
+ 63 O -0.30691 -0.20652 -0.15413
+ 64 O -0.12744 -0.02154 0.07035
+ 65 O 0.25934 0.67455 -0.19360
+ 66 O -0.69589 1.30927 -0.85967
+ 67 O -0.07736 0.24030 0.31753
+ 68 O -0.55957 0.09490 -0.34389
+ 69 O 0.01514 0.00256 -0.00836
+ 70 O 0.46101 -0.55279 -0.20408
+ 71 O -0.24409 -0.44924 -0.57971
+ 72 O -0.24069 -0.29407 -0.14195
+ 73 O 0.16856 0.02849 -0.09306
+ 74 O 0.07818 -0.14143 -0.36673
+ 75 O 0.00000 0.00000 0.00000
+ 76 O -0.05470 0.38093 -0.15860
+ 77 O 0.24069 0.29407 0.14195
+ 78 O 0.24409 0.44924 0.57971
+ 79 O 0.51367 0.08683 -0.28357
+ 80 O -0.02905 0.18458 -0.63677
+ 81 O 0.00000 0.00000 0.00000
+ 82 O 0.67787 -0.67103 -1.47397
+ 83 O 0.07736 -0.24030 -0.31753
+ 84 O 0.69589 -1.30927 0.85967
+ 85 O -0.00000 0.00000 0.00000
+ 86 O 0.12744 0.02154 -0.07035
+ 87 O -0.67787 0.67103 1.47397
+ 88 O -0.19172 0.25902 0.26197
+ 89 O 0.00000 0.00000 0.00000
+ 90 O -0.01514 -0.00256 0.00836
+ 91 O 0.05470 -0.38093 0.15860
+ 92 O -0.24712 -0.33320 -0.01971
+ 93 O -0.07818 0.14143 0.36673
+ 94 O 0.02905 -0.18458 0.63677
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MggO
+ OMggO OMgMO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.291614 0.138312 7.813586 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577872 -2.176679 7.116116 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.160779 5.241090 7.820754 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.433445 2.898808 7.103697 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859147 0.143056 7.827902 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.719128 0.578022 6.404279 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.572889 -2.171935 7.130432 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006748 -1.735897 5.706558 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.578805 -1.304505 4.270637 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.004006 5.235684 7.840321 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.584736 5.671762 6.416214 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.723329 2.893403 7.123264 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.868601 3.328299 5.706193 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.863633 3.767032 4.267975 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.438193 0.579612 6.405487 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.863796 1.005764 4.989952 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.731533 1.442073 3.555296 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.168800 -1.733146 5.697353 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578853 -1.286869 4.277369 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007717 -0.861060 2.839679 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.587541 5.668541 6.422758 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.050740 6.145023 5.087877 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.596874 6.544562 3.560337 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.303347 3.329505 5.698959 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.769983 3.681628 4.333450 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.961759 4.142467 2.824482 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016274 1.014769 4.980897 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.445167 1.442095 3.564899 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858598 1.867905 2.127210 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.168983 -0.861038 2.849283 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.573655 -0.424728 1.414627 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.000742 0.001423 -0.000908 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.166917 6.109730 4.985700 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.680485 6.606684 3.580097 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.051258 7.067524 2.071129 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.315599 4.204589 2.844242 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.769466 4.604128 1.316702 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.868815 5.080610 -0.018179 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.016256 1.885540 2.133942 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.444199 2.316932 0.698021 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733529 -0.433734 1.423681 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156578 0.003014 0.000300 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.167444 6.982120 2.136604 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.587326 7.420852 0.698386 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.864160 4.639421 1.418879 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.303461 5.077389 -0.011635 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.581002 2.314181 0.707226 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.727730 7.419646 0.705620 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.293241 -0.152657 4.624003 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.296692 7.696565 3.912936 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.381596 4.947352 4.596127 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.149734 2.619352 3.913679 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.852813 -0.144152 4.621913 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.817563 7.646455 3.895516 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.881343 8.129799 2.490900 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.292044 8.564987 1.070980 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.662890 4.948237 4.594705 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.022880 2.677853 3.896596 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.734385 3.052586 2.491643 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.149512 3.489561 1.070191 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.855790 0.733692 1.780576 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.872986 1.161747 0.356867 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.695845 8.071298 2.507983 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.858996 8.570564 1.068184 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.717898 6.388643 8.176142 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.662870 5.801799 1.808452 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.014910 6.246022 0.356157 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.536288 3.102696 2.509063 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.020371 3.529687 1.117641 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.583178 1.310794 8.188762 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.290263 0.725187 1.782666 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.716328 1.168459 0.360633 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.439291 6.385294 8.188431 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.291723 6.823699 6.755256 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.698355 7.219465 5.286938 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.381615 5.800914 1.809874 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.857951 6.227895 0.416826 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.577888 1.309494 8.184558 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.157003 1.745850 6.767876 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.577721 2.178587 5.336395 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.435535 -0.580711 6.047712 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.859563 6.824999 6.759459 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.430787 7.259591 5.334388 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296184 4.503129 6.048422 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.001840 1.749199 6.755586 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.573319 2.184164 5.333599 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.721123 -0.587424 6.043946 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.860775 4.521256 5.987753 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:32:25 56.178228 -1.91 +0.0000
+iter: 2 20:32:29 56.263810 -3.09 -2.39 +0.0000
+iter: 3 20:32:34 56.514926c -2.42 -2.43 -0.0000
+iter: 4 20:32:38 56.524723c -3.73 -3.04 -0.0000
+iter: 5 20:32:42 56.533436c -4.19 -3.07 -0.0000
+iter: 6 20:32:47 56.533728c -4.31 -3.14 -0.0000
+iter: 7 20:32:51 56.535782c -5.51 -3.41 -0.0000
+iter: 8 20:32:56 56.537588c -5.00 -3.62 -0.0000
+iter: 9 20:33:00 56.537597c -5.75 -4.03c -0.0000
+iter: 10 20:33:05 56.537670c -5.90 -4.04c -0.0000
+iter: 11 20:33:09 56.537672c -7.18 -4.44c -0.0000
+iter: 12 20:33:14 56.537670c -7.25 -4.48c +0.0000
+iter: 13 20:33:18 56.537668c -7.15 -4.64c +0.0000
+iter: 14 20:33:23 56.537671c -7.71c -4.60c +0.0000
+
+Converged after 14 iterations.
+
+Dipole moment: (1.776365, -3.365755, 2.187199) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1304.516177
+Potential: +1834.482607
+External: +0.000000
+XC: -484.760976
+Entropy (-ST): -0.000763
+Local: +11.332598
+SIC: +0.000000
+--------------------------
+Free energy: +56.537289
+Extrapolated: +56.537671
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.15799 1.00000 -67.15799 1.00000
+ 1 -67.15771 1.00000 -67.15771 1.00000
+ 2 -67.15766 1.00000 -67.15766 1.00000
+ 3 -67.15741 1.00000 -67.15741 1.00000
+ 4 -67.15342 1.00000 -67.15342 1.00000
+ 5 -67.15332 1.00000 -67.15332 1.00000
+ 6 -66.88608 1.00000 -66.88608 1.00000
+ 7 -66.88419 1.00000 -66.88419 1.00000
+ 8 -66.88368 1.00000 -66.88368 1.00000
+ 9 -66.88290 1.00000 -66.88290 1.00000
+ 10 -66.88175 1.00000 -66.88175 1.00000
+ 11 -66.88139 1.00000 -66.88139 1.00000
+ 12 -66.88092 1.00000 -66.88092 1.00000
+ 13 -66.88084 1.00000 -66.88084 1.00000
+ 14 -66.87835 1.00000 -66.87835 1.00000
+ 15 -66.87809 1.00000 -66.87809 1.00000
+ 16 -66.87763 1.00000 -66.87763 1.00000
+ 17 -66.87735 1.00000 -66.87735 1.00000
+ 18 -66.85890 1.00000 -66.85890 1.00000
+ 19 -66.85742 1.00000 -66.85742 1.00000
+ 20 -66.85695 1.00000 -66.85695 1.00000
+ 21 -66.85628 1.00000 -66.85628 1.00000
+ 22 -66.85424 1.00000 -66.85424 1.00000
+ 23 -66.85342 1.00000 -66.85342 1.00000
+ 24 -66.85252 1.00000 -66.85252 1.00000
+ 25 -66.85211 1.00000 -66.85211 1.00000
+ 26 -66.84958 1.00000 -66.84958 1.00000
+ 27 -66.84931 1.00000 -66.84931 1.00000
+ 28 -66.84884 1.00000 -66.84884 1.00000
+ 29 -66.84881 1.00000 -66.84881 1.00000
+ 30 -66.78710 1.00000 -66.78710 1.00000
+ 31 -66.78666 1.00000 -66.78666 1.00000
+ 32 -66.78618 1.00000 -66.78618 1.00000
+ 33 -66.78611 1.00000 -66.78611 1.00000
+ 34 -66.78045 1.00000 -66.78045 1.00000
+ 35 -66.78027 1.00000 -66.78027 1.00000
+ 36 -66.76040 1.00000 -66.76040 1.00000
+ 37 -66.75990 1.00000 -66.75990 1.00000
+ 38 -66.75703 1.00000 -66.75703 1.00000
+ 39 -66.75694 1.00000 -66.75694 1.00000
+ 40 -66.74784 1.00000 -66.74784 1.00000
+ 41 -66.74632 1.00000 -66.74632 1.00000
+ 42 -66.74563 1.00000 -66.74563 1.00000
+ 43 -66.74546 1.00000 -66.74546 1.00000
+ 44 -66.74485 1.00000 -66.74485 1.00000
+ 45 -66.74453 1.00000 -66.74453 1.00000
+ 46 -66.74445 1.00000 -66.74445 1.00000
+ 47 -66.74416 1.00000 -66.74416 1.00000
+ 48 -33.97502 1.00000 -33.97502 1.00000
+ 49 -33.96327 1.00000 -33.96327 1.00000
+ 50 -33.96305 1.00000 -33.96305 1.00000
+ 51 -33.95975 1.00000 -33.95975 1.00000
+ 52 -33.95611 1.00000 -33.95611 1.00000
+ 53 -33.95354 1.00000 -33.95354 1.00000
+ 54 -33.87169 1.00000 -33.87169 1.00000
+ 55 -33.87025 1.00000 -33.87025 1.00000
+ 56 -33.86935 1.00000 -33.86935 1.00000
+ 57 -33.86120 1.00000 -33.86120 1.00000
+ 58 -33.86049 1.00000 -33.86049 1.00000
+ 59 -33.86041 1.00000 -33.86041 1.00000
+ 60 -33.85968 1.00000 -33.85968 1.00000
+ 61 -33.85684 1.00000 -33.85684 1.00000
+ 62 -33.85509 1.00000 -33.85509 1.00000
+ 63 -33.85012 1.00000 -33.85012 1.00000
+ 64 -33.84837 1.00000 -33.84837 1.00000
+ 65 -33.84682 1.00000 -33.84682 1.00000
+ 66 -33.65882 1.00000 -33.65882 1.00000
+ 67 -33.64792 1.00000 -33.64792 1.00000
+ 68 -33.64703 1.00000 -33.64703 1.00000
+ 69 -33.64621 1.00000 -33.64621 1.00000
+ 70 -33.64529 1.00000 -33.64529 1.00000
+ 71 -33.64500 1.00000 -33.64500 1.00000
+ 72 -33.64478 1.00000 -33.64478 1.00000
+ 73 -33.64155 1.00000 -33.64155 1.00000
+ 74 -33.63689 1.00000 -33.63689 1.00000
+ 75 -33.63592 1.00000 -33.63592 1.00000
+ 76 -33.63574 1.00000 -33.63574 1.00000
+ 77 -33.63358 1.00000 -33.63358 1.00000
+ 78 -33.63353 1.00000 -33.63353 1.00000
+ 79 -33.63056 1.00000 -33.63056 1.00000
+ 80 -33.62597 1.00000 -33.62597 1.00000
+ 81 -33.62502 1.00000 -33.62502 1.00000
+ 82 -33.62485 1.00000 -33.62485 1.00000
+ 83 -33.62330 1.00000 -33.62330 1.00000
+ 84 -33.62260 1.00000 -33.62260 1.00000
+ 85 -33.62236 1.00000 -33.62236 1.00000
+ 86 -33.62125 1.00000 -33.62125 1.00000
+ 87 -33.61807 1.00000 -33.61807 1.00000
+ 88 -33.61799 1.00000 -33.61799 1.00000
+ 89 -33.61579 1.00000 -33.61579 1.00000
+ 90 -33.61533 1.00000 -33.61533 1.00000
+ 91 -33.61392 1.00000 -33.61392 1.00000
+ 92 -33.61381 1.00000 -33.61381 1.00000
+ 93 -33.61316 1.00000 -33.61316 1.00000
+ 94 -33.61291 1.00000 -33.61291 1.00000
+ 95 -33.61239 1.00000 -33.61239 1.00000
+ 96 -33.61011 1.00000 -33.61011 1.00000
+ 97 -33.60979 1.00000 -33.60979 1.00000
+ 98 -33.60928 1.00000 -33.60928 1.00000
+ 99 -33.60904 1.00000 -33.60904 1.00000
+ 100 -33.60864 1.00000 -33.60864 1.00000
+ 101 -33.60762 1.00000 -33.60762 1.00000
+ 102 -33.60760 1.00000 -33.60760 1.00000
+ 103 -33.60644 1.00000 -33.60644 1.00000
+ 104 -33.60557 1.00000 -33.60557 1.00000
+ 105 -33.60376 1.00000 -33.60376 1.00000
+ 106 -33.60207 1.00000 -33.60207 1.00000
+ 107 -33.60133 1.00000 -33.60133 1.00000
+ 108 -33.60068 1.00000 -33.60068 1.00000
+ 109 -33.59957 1.00000 -33.59957 1.00000
+ 110 -33.59882 1.00000 -33.59882 1.00000
+ 111 -33.59574 1.00000 -33.59574 1.00000
+ 112 -33.59550 1.00000 -33.59550 1.00000
+ 113 -33.59517 1.00000 -33.59517 1.00000
+ 114 -33.59510 1.00000 -33.59510 1.00000
+ 115 -33.59343 1.00000 -33.59343 1.00000
+ 116 -33.59280 1.00000 -33.59280 1.00000
+ 117 -33.59249 1.00000 -33.59249 1.00000
+ 118 -33.59052 1.00000 -33.59052 1.00000
+ 119 -33.59001 1.00000 -33.59001 1.00000
+ 120 -33.58896 1.00000 -33.58896 1.00000
+ 121 -33.58763 1.00000 -33.58763 1.00000
+ 122 -33.58642 1.00000 -33.58642 1.00000
+ 123 -33.58508 1.00000 -33.58508 1.00000
+ 124 -33.58197 1.00000 -33.58197 1.00000
+ 125 -33.57926 1.00000 -33.57926 1.00000
+ 126 -33.57874 1.00000 -33.57874 1.00000
+ 127 -33.57798 1.00000 -33.57798 1.00000
+ 128 -33.57759 1.00000 -33.57759 1.00000
+ 129 -33.57565 1.00000 -33.57565 1.00000
+ 130 -33.57357 1.00000 -33.57357 1.00000
+ 131 -33.57160 1.00000 -33.57160 1.00000
+ 132 -33.57052 1.00000 -33.57052 1.00000
+ 133 -33.57035 1.00000 -33.57035 1.00000
+ 134 -33.57000 1.00000 -33.57000 1.00000
+ 135 -33.56835 1.00000 -33.56835 1.00000
+ 136 -33.56732 1.00000 -33.56732 1.00000
+ 137 -33.56640 1.00000 -33.56640 1.00000
+ 138 -33.52374 1.00000 -33.52374 1.00000
+ 139 -33.52342 1.00000 -33.52342 1.00000
+ 140 -33.52295 1.00000 -33.52295 1.00000
+ 141 -33.52207 1.00000 -33.52207 1.00000
+ 142 -33.52201 1.00000 -33.52201 1.00000
+ 143 -33.52130 1.00000 -33.52130 1.00000
+ 144 -33.52073 1.00000 -33.52073 1.00000
+ 145 -33.51960 1.00000 -33.51960 1.00000
+ 146 -33.51942 1.00000 -33.51942 1.00000
+ 147 -33.51852 1.00000 -33.51852 1.00000
+ 148 -33.51760 1.00000 -33.51760 1.00000
+ 149 -33.51688 1.00000 -33.51688 1.00000
+ 150 -33.51651 1.00000 -33.51651 1.00000
+ 151 -33.51593 1.00000 -33.51593 1.00000
+ 152 -33.51398 1.00000 -33.51398 1.00000
+ 153 -33.51300 1.00000 -33.51300 1.00000
+ 154 -33.51235 1.00000 -33.51235 1.00000
+ 155 -33.51172 1.00000 -33.51172 1.00000
+ 156 -33.50775 1.00000 -33.50775 1.00000
+ 157 -33.50524 1.00000 -33.50524 1.00000
+ 158 -33.50471 1.00000 -33.50471 1.00000
+ 159 -33.50082 1.00000 -33.50082 1.00000
+ 160 -33.49670 1.00000 -33.49670 1.00000
+ 161 -33.49562 1.00000 -33.49562 1.00000
+ 162 -33.49372 1.00000 -33.49372 1.00000
+ 163 -33.49206 1.00000 -33.49206 1.00000
+ 164 -33.49197 1.00000 -33.49197 1.00000
+ 165 -33.49196 1.00000 -33.49196 1.00000
+ 166 -33.49170 1.00000 -33.49170 1.00000
+ 167 -33.49022 1.00000 -33.49022 1.00000
+ 168 -33.48997 1.00000 -33.48997 1.00000
+ 169 -33.48847 1.00000 -33.48847 1.00000
+ 170 -33.48522 1.00000 -33.48522 1.00000
+ 171 -33.48492 1.00000 -33.48492 1.00000
+ 172 -33.48365 1.00000 -33.48365 1.00000
+ 173 -33.48309 1.00000 -33.48309 1.00000
+ 174 -33.48284 1.00000 -33.48284 1.00000
+ 175 -33.48173 1.00000 -33.48173 1.00000
+ 176 -33.47857 1.00000 -33.47857 1.00000
+ 177 -33.47799 1.00000 -33.47799 1.00000
+ 178 -33.47758 1.00000 -33.47758 1.00000
+ 179 -33.47715 1.00000 -33.47715 1.00000
+ 180 -33.47482 1.00000 -33.47482 1.00000
+ 181 -33.47456 1.00000 -33.47456 1.00000
+ 182 -33.47404 1.00000 -33.47404 1.00000
+ 183 -33.47392 1.00000 -33.47392 1.00000
+ 184 -33.46735 1.00000 -33.46735 1.00000
+ 185 -33.46423 1.00000 -33.46423 1.00000
+ 186 -33.46407 1.00000 -33.46407 1.00000
+ 187 -33.46296 1.00000 -33.46296 1.00000
+ 188 -33.46245 1.00000 -33.46245 1.00000
+ 189 -33.45937 1.00000 -33.45937 1.00000
+ 190 -33.45817 1.00000 -33.45817 1.00000
+ 191 -33.45732 1.00000 -33.45732 1.00000
+ 192 -14.45190 1.00000 -14.45190 1.00000
+ 193 -14.02829 1.00000 -14.02829 1.00000
+ 194 -13.97181 1.00000 -13.97181 1.00000
+ 195 -13.96308 1.00000 -13.96308 1.00000
+ 196 -13.94163 1.00000 -13.94163 1.00000
+ 197 -13.89801 1.00000 -13.89801 1.00000
+ 198 -13.87336 1.00000 -13.87336 1.00000
+ 199 -13.84786 1.00000 -13.84786 1.00000
+ 200 -13.82145 1.00000 -13.82145 1.00000
+ 201 -13.77724 1.00000 -13.77724 1.00000
+ 202 -13.77409 1.00000 -13.77409 1.00000
+ 203 -13.73775 1.00000 -13.73775 1.00000
+ 204 -13.72929 1.00000 -13.72929 1.00000
+ 205 -13.64880 1.00000 -13.64880 1.00000
+ 206 -13.61208 1.00000 -13.61208 1.00000
+ 207 -13.61142 1.00000 -13.61142 1.00000
+ 208 -13.57162 1.00000 -13.57162 1.00000
+ 209 -13.50808 1.00000 -13.50808 1.00000
+ 210 -13.49575 1.00000 -13.49575 1.00000
+ 211 -13.48217 1.00000 -13.48217 1.00000
+ 212 -13.47483 1.00000 -13.47483 1.00000
+ 213 -13.46477 1.00000 -13.46477 1.00000
+ 214 -13.45679 1.00000 -13.45679 1.00000
+ 215 -13.44111 1.00000 -13.44111 1.00000
+ 216 -13.43872 1.00000 -13.43872 1.00000
+ 217 -13.41745 1.00000 -13.41745 1.00000
+ 218 -13.41306 1.00000 -13.41306 1.00000
+ 219 -13.40146 1.00000 -13.40146 1.00000
+ 220 -13.37689 1.00000 -13.37689 1.00000
+ 221 -13.37361 1.00000 -13.37361 1.00000
+ 222 -13.35423 1.00000 -13.35423 1.00000
+ 223 -13.34450 1.00000 -13.34450 1.00000
+ 224 -13.31035 1.00000 -13.31035 1.00000
+ 225 -13.30258 1.00000 -13.30258 1.00000
+ 226 -13.29951 1.00000 -13.29951 1.00000
+ 227 -13.29261 1.00000 -13.29261 1.00000
+ 228 -13.28310 1.00000 -13.28310 1.00000
+ 229 -13.27111 1.00000 -13.27111 1.00000
+ 230 -13.27102 1.00000 -13.27102 1.00000
+ 231 -13.26423 1.00000 -13.26423 1.00000
+ 232 -13.26130 1.00000 -13.26130 1.00000
+ 233 -13.24525 1.00000 -13.24525 1.00000
+ 234 -13.23554 1.00000 -13.23554 1.00000
+ 235 -13.22739 1.00000 -13.22739 1.00000
+ 236 -13.22519 1.00000 -13.22519 1.00000
+ 237 -13.19375 1.00000 -13.19375 1.00000
+ 238 -13.18552 1.00000 -13.18552 1.00000
+ 239 0.36303 1.00000 0.36303 1.00000
+ 240 0.36432 1.00000 0.36432 1.00000
+ 241 0.36589 1.00000 0.36589 1.00000
+ 242 0.37066 1.00000 0.37066 1.00000
+ 243 0.81699 1.00000 0.81699 1.00000
+ 244 0.81946 1.00000 0.81946 1.00000
+ 245 0.82017 1.00000 0.82017 1.00000
+ 246 1.04271 1.00000 1.04271 1.00000
+ 247 1.22178 1.00000 1.22178 1.00000
+ 248 1.22370 1.00000 1.22370 1.00000
+ 249 1.29362 1.00000 1.29362 1.00000
+ 250 1.34895 1.00000 1.34895 1.00000
+ 251 1.35533 1.00000 1.35533 1.00000
+ 252 1.38059 1.00000 1.38059 1.00000
+ 253 1.46099 1.00000 1.46099 1.00000
+ 254 1.46461 1.00000 1.46461 1.00000
+ 255 1.49974 1.00000 1.49974 1.00000
+ 256 1.51045 1.00000 1.51045 1.00000
+ 257 1.51992 1.00000 1.51992 1.00000
+ 258 1.53206 1.00000 1.53206 1.00000
+ 259 1.53426 1.00000 1.53426 1.00000
+ 260 1.55041 1.00000 1.55041 1.00000
+ 261 1.55304 1.00000 1.55304 1.00000
+ 262 1.57279 1.00000 1.57279 1.00000
+ 263 1.59366 1.00000 1.59366 1.00000
+ 264 1.59848 1.00000 1.59848 1.00000
+ 265 1.64351 1.00000 1.64351 1.00000
+ 266 1.65013 1.00000 1.65013 1.00000
+ 267 1.66051 1.00000 1.66051 1.00000
+ 268 1.69910 1.00000 1.69910 1.00000
+ 269 1.71338 1.00000 1.71338 1.00000
+ 270 1.80522 1.00000 1.80522 1.00000
+ 271 1.82822 1.00000 1.82822 1.00000
+ 272 1.90172 1.00000 1.90172 1.00000
+ 273 1.93772 1.00000 1.93772 1.00000
+ 274 1.97361 1.00000 1.97361 1.00000
+ 275 2.08158 1.00000 2.08158 1.00000
+ 276 2.09045 1.00000 2.09045 1.00000
+ 277 2.12954 1.00000 2.12954 1.00000
+ 278 2.18425 1.00000 2.18425 1.00000
+ 279 2.27774 1.00000 2.27774 1.00000
+ 280 2.30905 1.00000 2.30905 1.00000
+ 281 2.37395 1.00000 2.37395 1.00000
+ 282 2.41039 1.00000 2.41039 1.00000
+ 283 2.43123 1.00000 2.43123 1.00000
+ 284 2.44040 1.00000 2.44040 1.00000
+ 285 2.47431 1.00000 2.47431 1.00000
+ 286 2.50924 1.00000 2.50924 1.00000
+ 287 2.51004 1.00000 2.51004 1.00000
+ 288 2.62963 1.00000 2.62963 1.00000
+ 289 2.63159 1.00000 2.63159 1.00000
+ 290 2.66594 1.00000 2.66594 1.00000
+ 291 2.70303 1.00000 2.70303 1.00000
+ 292 2.70796 1.00000 2.70796 1.00000
+ 293 2.72502 1.00000 2.72502 1.00000
+ 294 2.74459 1.00000 2.74459 1.00000
+ 295 2.89881 1.00000 2.89881 1.00000
+ 296 2.93797 1.00000 2.93797 1.00000
+ 297 2.96547 1.00000 2.96547 1.00000
+ 298 3.07403 1.00000 3.07403 1.00000
+ 299 3.14694 1.00000 3.14694 1.00000
+ 300 3.19998 1.00000 3.19998 1.00000
+ 301 3.28019 1.00000 3.28019 1.00000
+ 302 3.28069 1.00000 3.28069 1.00000
+ 303 3.29009 1.00000 3.29009 1.00000
+ 304 3.29375 1.00000 3.29375 1.00000
+ 305 3.48286 1.00000 3.48286 1.00000
+ 306 3.53090 1.00000 3.53090 1.00000
+ 307 3.59823 1.00000 3.59823 1.00000
+ 308 3.61989 1.00000 3.61989 1.00000
+ 309 3.67770 1.00000 3.67770 1.00000
+ 310 4.00544 1.00000 4.00544 1.00000
+ 311 4.01893 1.00000 4.01893 1.00000
+ 312 4.03460 1.00000 4.03460 1.00000
+ 313 4.03959 1.00000 4.03959 1.00000
+ 314 4.05765 1.00000 4.05765 1.00000
+ 315 4.07185 1.00000 4.07185 1.00000
+ 316 4.07938 1.00000 4.07938 1.00000
+ 317 4.09191 1.00000 4.09191 1.00000
+ 318 4.10418 1.00000 4.10418 1.00000
+ 319 4.12759 1.00000 4.12759 1.00000
+ 320 4.13156 1.00000 4.13156 1.00000
+ 321 4.17260 1.00000 4.17260 1.00000
+ 322 4.20156 1.00000 4.20156 1.00000
+ 323 4.21690 1.00000 4.21690 1.00000
+ 324 4.22353 1.00000 4.22353 1.00000
+ 325 4.23744 1.00000 4.23744 1.00000
+ 326 4.26314 1.00000 4.26314 1.00000
+ 327 4.27222 1.00000 4.27222 1.00000
+ 328 4.27477 1.00000 4.27477 1.00000
+ 329 4.28095 1.00000 4.28095 1.00000
+ 330 4.29316 1.00000 4.29316 1.00000
+ 331 4.30621 1.00000 4.30621 1.00000
+ 332 4.31151 1.00000 4.31151 1.00000
+ 333 4.31447 1.00000 4.31447 1.00000
+ 334 4.32208 1.00000 4.32208 1.00000
+ 335 4.33925 1.00000 4.33925 1.00000
+ 336 4.33960 1.00000 4.33960 1.00000
+ 337 4.36022 1.00000 4.36022 1.00000
+ 338 4.40745 1.00000 4.40745 1.00000
+ 339 4.41847 1.00000 4.41847 1.00000
+ 340 4.45719 1.00000 4.45719 1.00000
+ 341 4.47381 1.00000 4.47381 1.00000
+ 342 4.49115 1.00000 4.49115 1.00000
+ 343 4.55648 1.00000 4.55648 1.00000
+ 344 4.55774 1.00000 4.55774 1.00000
+ 345 4.57057 1.00000 4.57057 1.00000
+ 346 4.58101 1.00000 4.58101 1.00000
+ 347 4.60297 1.00000 4.60297 1.00000
+ 348 4.61435 1.00000 4.61435 1.00000
+ 349 4.62187 1.00000 4.62187 1.00000
+ 350 4.64920 1.00000 4.64920 1.00000
+ 351 4.65839 1.00000 4.65839 1.00000
+ 352 4.66713 1.00000 4.66713 1.00000
+ 353 4.67326 1.00000 4.67326 1.00000
+ 354 4.67748 1.00000 4.67748 1.00000
+ 355 4.68476 1.00000 4.68476 1.00000
+ 356 4.76321 1.00000 4.76321 1.00000
+ 357 4.77880 1.00000 4.77880 1.00000
+ 358 4.80729 1.00000 4.80729 1.00000
+ 359 4.80752 1.00000 4.80752 1.00000
+ 360 4.83042 1.00000 4.83042 1.00000
+ 361 4.83669 1.00000 4.83669 1.00000
+ 362 4.84385 1.00000 4.84385 1.00000
+ 363 4.84391 1.00000 4.84391 1.00000
+ 364 4.84839 1.00000 4.84839 1.00000
+ 365 4.85294 1.00000 4.85294 1.00000
+ 366 4.91422 1.00000 4.91422 1.00000
+ 367 4.98094 1.00000 4.98094 1.00000
+ 368 5.01196 1.00000 5.01196 1.00000
+ 369 5.05006 1.00000 5.05006 1.00000
+ 370 5.07756 1.00000 5.07756 1.00000
+ 371 5.12510 1.00000 5.12510 1.00000
+ 372 5.13589 1.00000 5.13589 1.00000
+ 373 5.15750 0.99999 5.15750 0.99999
+ 374 5.15908 0.99999 5.15908 0.99999
+ 375 5.25632 0.99999 5.25632 0.99999
+ 376 5.31238 0.99997 5.31238 0.99997
+ 377 5.31303 0.99997 5.31303 0.99997
+ 378 5.35520 0.99996 5.35520 0.99996
+ 379 5.36039 0.99996 5.36039 0.99996
+ 380 7.23107 0.00018 7.23107 0.00018
+ 381 9.33293 0.00000 9.33293 0.00000
+ 382 11.36069 0.00000 11.36069 0.00000
+ 383 11.61854 0.00000 11.61854 0.00000
+ 384 11.70996 0.00000 11.70996 0.00000
+ 385 11.82185 0.00000 11.82185 0.00000
+ 386 12.35658 0.00000 12.35658 0.00000
+ 387 12.46460 0.00000 12.46460 0.00000
+ 388 12.46820 0.00000 12.46820 0.00000
+ 389 12.47075 0.00000 12.47075 0.00000
+ 390 12.47638 0.00000 12.47638 0.00000
+ 391 12.57077 0.00000 12.57077 0.00000
+ 392 12.58838 0.00000 12.58838 0.00000
+ 393 12.62898 0.00000 12.62898 0.00000
+ 394 12.93538 0.00000 12.93538 0.00000
+ 395 13.12739 0.00000 13.12739 0.00000
+ 396 13.13116 0.00000 13.13116 0.00000
+ 397 13.20857 0.00000 13.20857 0.00000
+ 398 13.35097 0.00000 13.35097 0.00000
+ 399 13.60580 0.00000 13.60580 0.00000
+ 400 13.90886 0.00000 13.90886 0.00000
+ 401 13.96847 0.00000 13.96847 0.00000
+ 402 14.11130 0.00000 14.11130 0.00000
+ 403 14.12001 0.00000 14.12001 0.00000
+ 404 14.12980 0.00000 14.12980 0.00000
+ 405 14.21114 0.00000 14.21114 0.00000
+ 406 14.22587 0.00000 14.22587 0.00000
+ 407 14.30053 0.00000 14.30053 0.00000
+ 408 14.56191 0.00000 14.56191 0.00000
+ 409 14.56429 0.00000 14.56429 0.00000
+ 410 14.59266 0.00000 14.59266 0.00000
+ 411 14.62663 0.00000 14.62663 0.00000
+ 412 14.74482 0.00000 14.74482 0.00000
+ 413 14.78947 0.00000 14.78947 0.00000
+ 414 14.79052 0.00000 14.79052 0.00000
+ 415 14.84804 0.00000 14.84804 0.00000
+ 416 14.96376 0.00000 14.96376 0.00000
+ 417 15.02053 0.00000 15.02053 0.00000
+ 418 15.03392 0.00000 15.03392 0.00000
+ 419 15.26940 0.00000 15.26940 0.00000
+ 420 15.30906 0.00000 15.30906 0.00000
+ 421 15.33055 0.00000 15.33055 0.00000
+ 422 15.34375 0.00000 15.34375 0.00000
+ 423 15.39296 0.00000 15.39296 0.00000
+ 424 15.47557 0.00000 15.47557 0.00000
+ 425 15.53796 0.00000 15.53796 0.00000
+ 426 15.54589 0.00000 15.54589 0.00000
+ 427 15.57136 0.00000 15.57136 0.00000
+ 428 15.58010 0.00000 15.58010 0.00000
+ 429 15.60643 0.00000 15.60643 0.00000
+ 430 15.73401 0.00000 15.73401 0.00000
+ 431 15.83391 0.00000 15.83391 0.00000
+ 432 15.95134 0.00000 15.95134 0.00000
+ 433 16.02571 0.00000 16.02571 0.00000
+ 434 16.30771 0.00000 16.30771 0.00000
+ 435 16.33336 0.00000 16.33336 0.00000
+ 436 16.33909 0.00000 16.33909 0.00000
+ 437 16.39401 0.00000 16.39401 0.00000
+ 438 16.43905 0.00000 16.43905 0.00000
+ 439 16.46876 0.00000 16.46876 0.00000
+ 440 16.52499 0.00000 16.52499 0.00000
+ 441 16.55505 0.00000 16.55505 0.00000
+ 442 16.70350 0.00000 16.70350 0.00000
+ 443 16.73778 0.00000 16.73778 0.00000
+ 444 16.75788 0.00000 16.75788 0.00000
+ 445 16.83898 0.00000 16.83898 0.00000
+ 446 16.97067 0.00000 16.97067 0.00000
+ 447 16.97387 0.00000 16.97387 0.00000
+ 448 16.98342 0.00000 16.98342 0.00000
+ 449 16.99228 0.00000 16.99228 0.00000
+ 450 17.05620 0.00000 17.05620 0.00000
+ 451 17.08565 0.00000 17.08565 0.00000
+ 452 17.08633 0.00000 17.08633 0.00000
+ 453 17.15011 0.00000 17.15011 0.00000
+ 454 17.16543 0.00000 17.16543 0.00000
+ 455 17.23693 0.00000 17.23693 0.00000
+ 456 17.31839 0.00000 17.31839 0.00000
+ 457 17.32895 0.00000 17.32895 0.00000
+ 458 17.37971 0.00000 17.37971 0.00000
+ 459 17.55012 0.00000 17.55012 0.00000
+
+Fermi level: 6.36792
+
+Gap: 1.871 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.09919 0.00592 0.10132
+ 1 Mg 0.00370 -0.00517 0.00552
+ 2 Mg 0.07118 -0.12439 0.00730
+ 3 Mg -0.05953 0.09828 0.06586
+ 4 Mg -0.00370 0.00517 -0.00552
+ 5 Mg 0.03192 -0.00548 -0.06468
+ 6 Mg 0.09919 -0.00592 -0.10132
+ 7 Mg 0.02309 0.01101 -0.14941
+ 8 Mg 0.06812 0.02239 0.00945
+ 9 Mg 0.05953 -0.09828 -0.06586
+ 10 Mg 0.00408 -0.08711 -0.10866
+ 11 Mg -0.07118 0.12439 -0.00730
+ 12 Mg 0.11386 0.14148 -0.17964
+ 13 Mg 0.06994 0.09963 0.06780
+ 14 Mg 0.02093 -0.04492 0.02416
+ 15 Mg -0.11152 0.04859 -0.09432
+ 16 Mg 0.13806 0.01623 0.06044
+ 17 Mg -0.13200 -0.04500 0.02630
+ 18 Mg -0.00607 -0.22014 -0.07840
+ 19 Mg 0.03467 -0.06158 0.13675
+ 20 Mg -0.11946 -0.01834 -0.22201
+ 21 Mg -0.14332 0.13456 0.29494
+ 22 Mg 0.24155 -0.08140 -0.01657
+ 23 Mg -0.00199 0.13608 -0.04549
+ 24 Mg 0.13621 -0.26099 0.16683
+ 25 Mg -0.28177 -0.20642 -0.06026
+ 26 Mg -0.00403 0.00512 -0.00534
+ 27 Mg -0.03467 0.06158 -0.13675
+ 28 Mg 0.00607 0.22014 0.07840
+ 29 Mg -0.13806 -0.01623 -0.06044
+ 30 Mg 0.11152 -0.04859 0.09432
+ 31 Mg -0.02093 0.04492 -0.02416
+ 32 Mg -0.05938 -0.11838 -0.00021
+ 33 Mg 0.28177 0.20642 0.06026
+ 34 Mg -0.13621 0.26099 -0.16683
+ 35 Mg -0.24155 0.08140 0.01657
+ 36 Mg 0.14332 -0.13456 -0.29494
+ 37 Mg 0.11946 0.01834 0.22201
+ 38 Mg -0.06812 -0.02239 -0.00945
+ 39 Mg -0.02309 -0.01101 0.14941
+ 40 Mg 0.00403 -0.00512 0.00534
+ 41 Mg -0.03192 0.00548 0.06468
+ 42 Mg -0.06994 -0.09963 -0.06780
+ 43 Mg -0.11386 -0.14148 0.17964
+ 44 Mg 0.05938 0.11838 0.00021
+ 45 Mg -0.00408 0.08711 0.10866
+ 46 Mg 0.13200 0.04500 -0.02630
+ 47 Mg 0.00199 -0.13608 0.04549
+ 48 O 0.05143 0.01776 0.03656
+ 49 O 0.39197 0.24175 0.07961
+ 50 O -0.19675 0.01462 -0.06042
+ 51 O 0.00996 -0.05861 0.03864
+ 52 O 0.02477 0.00419 -0.01367
+ 53 O -0.00000 0.00000 -0.00000
+ 54 O 0.15106 -0.17063 -0.06790
+ 55 O -0.00996 0.05861 -0.03864
+ 56 O 0.04417 0.03865 0.02179
+ 57 O 0.21627 0.03656 -0.11939
+ 58 O 0.00000 -0.00000 -0.00000
+ 59 O 0.08850 0.21112 -0.06435
+ 60 O -0.39197 -0.24175 -0.07961
+ 61 O 0.01384 -0.02885 -0.05381
+ 62 O 0.00000 -0.00000 0.00000
+ 63 O -0.05143 -0.01776 -0.03656
+ 64 O -0.04132 -0.00698 0.02281
+ 65 O -0.08850 -0.21112 0.06435
+ 66 O -0.20479 0.38050 -0.25446
+ 67 O -0.02342 0.03112 0.04627
+ 68 O 0.19675 -0.01462 0.06042
+ 69 O 0.00616 0.00104 -0.00340
+ 70 O -0.15106 0.17063 0.06790
+ 71 O 0.05904 0.15553 0.15456
+ 72 O -0.04214 -0.04220 -0.01009
+ 73 O -0.02477 -0.00419 0.01367
+ 74 O -0.00006 -0.00908 -0.06493
+ 75 O -0.00000 0.00000 -0.00000
+ 76 O -0.04188 0.05321 -0.02102
+ 77 O 0.04214 0.04220 0.01009
+ 78 O -0.05904 -0.15553 -0.15456
+ 79 O -0.21627 -0.03656 0.11939
+ 80 O -0.04463 -0.05542 0.19368
+ 81 O 0.00000 0.00000 0.00000
+ 82 O 0.19136 -0.14315 -0.40164
+ 83 O 0.02342 -0.03112 -0.04627
+ 84 O 0.20479 -0.38050 0.25446
+ 85 O -0.00000 0.00000 -0.00000
+ 86 O 0.04132 0.00698 -0.02281
+ 87 O -0.19136 0.14315 0.40164
+ 88 O -0.01384 0.02885 0.05381
+ 89 O -0.00000 -0.00000 -0.00000
+ 90 O -0.00616 -0.00104 0.00340
+ 91 O 0.04188 -0.05321 0.02102
+ 92 O -0.04417 -0.03865 -0.02179
+ 93 O 0.00006 0.00908 0.06493
+ 94 O 0.04463 0.05542 -0.19368
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MgOOMg
+ MgO MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MggO
+ OMggO OMgMO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.292622 0.137927 7.813973 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577839 -2.176666 7.116200 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.160164 5.240207 7.820330 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.433989 2.899732 7.103699 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.859114 0.143043 7.827818 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.718709 0.577795 6.403379 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.573896 -2.171550 7.130045 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006892 -1.735255 5.705464 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.577907 -1.304056 4.270810 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.003461 5.234761 7.840318 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.585174 5.671010 6.415575 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.722713 2.894286 7.123687 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.867638 3.329411 5.704622 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.863753 3.767729 4.268790 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.438529 0.578940 6.405891 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.862619 1.005667 4.989276 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.730536 1.441576 3.555919 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.167878 -1.733087 5.698030 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578816 -1.288529 4.276795 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.007770 -0.861171 2.841034 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.586545 5.668499 6.420942 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.056304 6.149997 5.099498 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.594810 6.543962 3.560236 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.303782 3.330566 5.698802 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.775525 3.671262 4.340315 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.972903 4.134669 2.822083 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016224 1.014754 4.980823 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.445221 1.442206 3.563545 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858634 1.869564 2.127784 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.167987 -0.860541 2.848660 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.574832 -0.424632 1.415302 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.001078 0.002095 -0.001312 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.166877 6.108707 4.986020 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.691629 6.614482 3.582495 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.056800 7.077889 2.064264 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.313535 4.205189 2.844343 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.775029 4.599155 1.305081 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.867820 5.080652 -0.016363 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.015358 1.885091 2.133769 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.444343 2.316290 0.699115 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733578 -0.433718 1.423756 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.156159 0.003240 0.001200 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.167324 6.981422 2.135789 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.586363 7.419740 0.699957 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.864200 4.640444 1.418559 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.303900 5.078141 -0.010996 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.581924 2.314122 0.706548 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.727295 7.418585 0.705777 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.293738 -0.152934 4.624399 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.302328 7.699952 3.914017 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.374823 4.948193 4.593122 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.149439 2.618838 3.914173 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.852052 -0.144023 4.621494 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.812482 7.640304 3.893262 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.881638 8.130314 2.490406 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.292327 8.565197 1.071548 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.655849 4.949427 4.590818 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.025727 2.685344 3.894473 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.728749 3.049199 2.490562 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.149237 3.489352 1.069619 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.856287 0.733969 1.780180 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.872246 1.161622 0.357276 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.692998 8.063807 2.510106 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.861892 8.576046 1.064617 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.717497 6.388920 8.176267 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.656098 5.800959 1.811457 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.014933 6.246026 0.356144 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.531207 3.108847 2.511317 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.022664 3.534981 1.123416 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.582944 1.310410 8.188988 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.289503 0.725058 1.783085 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.716178 1.168795 0.360045 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.439978 6.385642 8.188480 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.291957 6.824083 6.755030 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.696062 7.214170 5.281163 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.374574 5.799724 1.813761 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.857266 6.225795 0.423948 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.575107 1.307530 8.178830 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.157404 1.745573 6.767751 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.580617 2.173106 5.339962 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.434796 -0.580586 6.047303 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.862344 6.826963 6.765187 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.430512 7.259799 5.334960 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296207 4.503125 6.048435 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.002527 1.748851 6.755538 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.573602 2.183954 5.333031 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.721273 -0.587760 6.044534 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.861459 4.523357 5.980631 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:33:30 56.469204 -3.66 +0.0000
+iter: 2 20:33:35 56.469392 -4.79 -3.51 +0.0000
+iter: 3 20:33:39 56.470802c -5.00 -3.55 +0.0000
+iter: 4 20:33:44 56.470768c -5.49 -3.92 +0.0000
+iter: 5 20:33:48 56.470899c -6.06 -4.03c +0.0000
+iter: 6 20:33:53 56.470886c -6.51 -4.30c +0.0000
+iter: 7 20:33:57 56.470910c -7.15 -4.36c +0.0000
+iter: 8 20:34:02 56.470917c -7.16 -4.69c +0.0000
+iter: 9 20:34:06 56.470916c -7.99c -5.02c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (1.746494, -3.399331, 2.122810) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1303.262414
+Potential: +1833.553831
+External: +0.000000
+XC: -485.116538
+Entropy (-ST): -0.000379
+Local: +11.296227
+SIC: +0.000000
+--------------------------
+Free energy: +56.470727
+Extrapolated: +56.470916
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.10418 1.00000 -67.10418 1.00000
+ 1 -67.10387 1.00000 -67.10387 1.00000
+ 2 -67.10377 1.00000 -67.10377 1.00000
+ 3 -67.10360 1.00000 -67.10360 1.00000
+ 4 -67.09857 1.00000 -67.09857 1.00000
+ 5 -67.09852 1.00000 -67.09852 1.00000
+ 6 -66.90087 1.00000 -66.90087 1.00000
+ 7 -66.89871 1.00000 -66.89871 1.00000
+ 8 -66.89810 1.00000 -66.89810 1.00000
+ 9 -66.89726 1.00000 -66.89726 1.00000
+ 10 -66.89713 1.00000 -66.89713 1.00000
+ 11 -66.89705 1.00000 -66.89705 1.00000
+ 12 -66.89662 1.00000 -66.89662 1.00000
+ 13 -66.89644 1.00000 -66.89644 1.00000
+ 14 -66.89463 1.00000 -66.89463 1.00000
+ 15 -66.89446 1.00000 -66.89446 1.00000
+ 16 -66.89400 1.00000 -66.89400 1.00000
+ 17 -66.89376 1.00000 -66.89376 1.00000
+ 18 -66.87354 1.00000 -66.87354 1.00000
+ 19 -66.87217 1.00000 -66.87217 1.00000
+ 20 -66.87165 1.00000 -66.87165 1.00000
+ 21 -66.87101 1.00000 -66.87101 1.00000
+ 22 -66.86677 1.00000 -66.86677 1.00000
+ 23 -66.86583 1.00000 -66.86583 1.00000
+ 24 -66.86502 1.00000 -66.86502 1.00000
+ 25 -66.86455 1.00000 -66.86455 1.00000
+ 26 -66.86318 1.00000 -66.86318 1.00000
+ 27 -66.86288 1.00000 -66.86288 1.00000
+ 28 -66.86246 1.00000 -66.86246 1.00000
+ 29 -66.86241 1.00000 -66.86241 1.00000
+ 30 -66.78651 1.00000 -66.78651 1.00000
+ 31 -66.78608 1.00000 -66.78608 1.00000
+ 32 -66.78560 1.00000 -66.78560 1.00000
+ 33 -66.78554 1.00000 -66.78554 1.00000
+ 34 -66.77470 1.00000 -66.77470 1.00000
+ 35 -66.77449 1.00000 -66.77449 1.00000
+ 36 -66.75737 1.00000 -66.75737 1.00000
+ 37 -66.75694 1.00000 -66.75694 1.00000
+ 38 -66.75277 1.00000 -66.75277 1.00000
+ 39 -66.75275 1.00000 -66.75275 1.00000
+ 40 -66.74589 1.00000 -66.74589 1.00000
+ 41 -66.74436 1.00000 -66.74436 1.00000
+ 42 -66.74426 1.00000 -66.74426 1.00000
+ 43 -66.74402 1.00000 -66.74402 1.00000
+ 44 -66.74281 1.00000 -66.74281 1.00000
+ 45 -66.74275 1.00000 -66.74275 1.00000
+ 46 -66.74238 1.00000 -66.74238 1.00000
+ 47 -66.74187 1.00000 -66.74187 1.00000
+ 48 -33.91974 1.00000 -33.91974 1.00000
+ 49 -33.90904 1.00000 -33.90904 1.00000
+ 50 -33.90881 1.00000 -33.90881 1.00000
+ 51 -33.90466 1.00000 -33.90466 1.00000
+ 52 -33.90264 1.00000 -33.90264 1.00000
+ 53 -33.89942 1.00000 -33.89942 1.00000
+ 54 -33.81918 1.00000 -33.81918 1.00000
+ 55 -33.81741 1.00000 -33.81741 1.00000
+ 56 -33.81655 1.00000 -33.81655 1.00000
+ 57 -33.80914 1.00000 -33.80914 1.00000
+ 58 -33.80839 1.00000 -33.80839 1.00000
+ 59 -33.80834 1.00000 -33.80834 1.00000
+ 60 -33.80757 1.00000 -33.80757 1.00000
+ 61 -33.80399 1.00000 -33.80399 1.00000
+ 62 -33.80193 1.00000 -33.80193 1.00000
+ 63 -33.79837 1.00000 -33.79837 1.00000
+ 64 -33.79620 1.00000 -33.79620 1.00000
+ 65 -33.79445 1.00000 -33.79445 1.00000
+ 66 -33.67403 1.00000 -33.67403 1.00000
+ 67 -33.66149 1.00000 -33.66149 1.00000
+ 68 -33.66090 1.00000 -33.66090 1.00000
+ 69 -33.66036 1.00000 -33.66036 1.00000
+ 70 -33.66003 1.00000 -33.66003 1.00000
+ 71 -33.65954 1.00000 -33.65954 1.00000
+ 72 -33.65900 1.00000 -33.65900 1.00000
+ 73 -33.65707 1.00000 -33.65707 1.00000
+ 74 -33.65164 1.00000 -33.65164 1.00000
+ 75 -33.65076 1.00000 -33.65076 1.00000
+ 76 -33.65027 1.00000 -33.65027 1.00000
+ 77 -33.64874 1.00000 -33.64874 1.00000
+ 78 -33.64852 1.00000 -33.64852 1.00000
+ 79 -33.64580 1.00000 -33.64580 1.00000
+ 80 -33.64012 1.00000 -33.64012 1.00000
+ 81 -33.63942 1.00000 -33.63942 1.00000
+ 82 -33.63907 1.00000 -33.63907 1.00000
+ 83 -33.63769 1.00000 -33.63769 1.00000
+ 84 -33.63738 1.00000 -33.63738 1.00000
+ 85 -33.63563 1.00000 -33.63563 1.00000
+ 86 -33.63482 1.00000 -33.63482 1.00000
+ 87 -33.63182 1.00000 -33.63182 1.00000
+ 88 -33.63145 1.00000 -33.63145 1.00000
+ 89 -33.63008 1.00000 -33.63008 1.00000
+ 90 -33.62860 1.00000 -33.62860 1.00000
+ 91 -33.62813 1.00000 -33.62813 1.00000
+ 92 -33.62810 1.00000 -33.62810 1.00000
+ 93 -33.62747 1.00000 -33.62747 1.00000
+ 94 -33.62698 1.00000 -33.62698 1.00000
+ 95 -33.62637 1.00000 -33.62637 1.00000
+ 96 -33.62449 1.00000 -33.62449 1.00000
+ 97 -33.62407 1.00000 -33.62407 1.00000
+ 98 -33.62355 1.00000 -33.62355 1.00000
+ 99 -33.62241 1.00000 -33.62241 1.00000
+ 100 -33.62209 1.00000 -33.62209 1.00000
+ 101 -33.62194 1.00000 -33.62194 1.00000
+ 102 -33.62193 1.00000 -33.62193 1.00000
+ 103 -33.61942 1.00000 -33.61942 1.00000
+ 104 -33.61920 1.00000 -33.61920 1.00000
+ 105 -33.61864 1.00000 -33.61864 1.00000
+ 106 -33.61638 1.00000 -33.61638 1.00000
+ 107 -33.61606 1.00000 -33.61606 1.00000
+ 108 -33.61481 1.00000 -33.61481 1.00000
+ 109 -33.61387 1.00000 -33.61387 1.00000
+ 110 -33.61127 1.00000 -33.61127 1.00000
+ 111 -33.61015 1.00000 -33.61015 1.00000
+ 112 -33.60909 1.00000 -33.60909 1.00000
+ 113 -33.60906 1.00000 -33.60906 1.00000
+ 114 -33.60801 1.00000 -33.60801 1.00000
+ 115 -33.60766 1.00000 -33.60766 1.00000
+ 116 -33.60720 1.00000 -33.60720 1.00000
+ 117 -33.60672 1.00000 -33.60672 1.00000
+ 118 -33.60547 1.00000 -33.60547 1.00000
+ 119 -33.60408 1.00000 -33.60408 1.00000
+ 120 -33.60223 1.00000 -33.60223 1.00000
+ 121 -33.60062 1.00000 -33.60062 1.00000
+ 122 -33.60011 1.00000 -33.60011 1.00000
+ 123 -33.59715 1.00000 -33.59715 1.00000
+ 124 -33.59431 1.00000 -33.59431 1.00000
+ 125 -33.59245 1.00000 -33.59245 1.00000
+ 126 -33.59152 1.00000 -33.59152 1.00000
+ 127 -33.59094 1.00000 -33.59094 1.00000
+ 128 -33.59018 1.00000 -33.59018 1.00000
+ 129 -33.58947 1.00000 -33.58947 1.00000
+ 130 -33.58711 1.00000 -33.58711 1.00000
+ 131 -33.58479 1.00000 -33.58479 1.00000
+ 132 -33.58469 1.00000 -33.58469 1.00000
+ 133 -33.58340 1.00000 -33.58340 1.00000
+ 134 -33.58309 1.00000 -33.58309 1.00000
+ 135 -33.58238 1.00000 -33.58238 1.00000
+ 136 -33.58122 1.00000 -33.58122 1.00000
+ 137 -33.57949 1.00000 -33.57949 1.00000
+ 138 -33.52428 1.00000 -33.52428 1.00000
+ 139 -33.52374 1.00000 -33.52374 1.00000
+ 140 -33.52341 1.00000 -33.52341 1.00000
+ 141 -33.52281 1.00000 -33.52281 1.00000
+ 142 -33.52219 1.00000 -33.52219 1.00000
+ 143 -33.52162 1.00000 -33.52162 1.00000
+ 144 -33.52012 1.00000 -33.52012 1.00000
+ 145 -33.51979 1.00000 -33.51979 1.00000
+ 146 -33.51666 1.00000 -33.51666 1.00000
+ 147 -33.51644 1.00000 -33.51644 1.00000
+ 148 -33.51595 1.00000 -33.51595 1.00000
+ 149 -33.51537 1.00000 -33.51537 1.00000
+ 150 -33.51505 1.00000 -33.51505 1.00000
+ 151 -33.51269 1.00000 -33.51269 1.00000
+ 152 -33.51049 1.00000 -33.51049 1.00000
+ 153 -33.50934 1.00000 -33.50934 1.00000
+ 154 -33.50707 1.00000 -33.50707 1.00000
+ 155 -33.50674 1.00000 -33.50674 1.00000
+ 156 -33.50587 1.00000 -33.50587 1.00000
+ 157 -33.50396 1.00000 -33.50396 1.00000
+ 158 -33.50310 1.00000 -33.50310 1.00000
+ 159 -33.49764 1.00000 -33.49764 1.00000
+ 160 -33.49339 1.00000 -33.49339 1.00000
+ 161 -33.49320 1.00000 -33.49320 1.00000
+ 162 -33.49160 1.00000 -33.49160 1.00000
+ 163 -33.48973 1.00000 -33.48973 1.00000
+ 164 -33.48953 1.00000 -33.48953 1.00000
+ 165 -33.48907 1.00000 -33.48907 1.00000
+ 166 -33.48883 1.00000 -33.48883 1.00000
+ 167 -33.48828 1.00000 -33.48828 1.00000
+ 168 -33.48616 1.00000 -33.48616 1.00000
+ 169 -33.48581 1.00000 -33.48581 1.00000
+ 170 -33.48389 1.00000 -33.48389 1.00000
+ 171 -33.48346 1.00000 -33.48346 1.00000
+ 172 -33.48259 1.00000 -33.48259 1.00000
+ 173 -33.48153 1.00000 -33.48153 1.00000
+ 174 -33.48075 1.00000 -33.48075 1.00000
+ 175 -33.48005 1.00000 -33.48005 1.00000
+ 176 -33.47812 1.00000 -33.47812 1.00000
+ 177 -33.47761 1.00000 -33.47761 1.00000
+ 178 -33.47706 1.00000 -33.47706 1.00000
+ 179 -33.47660 1.00000 -33.47660 1.00000
+ 180 -33.47212 1.00000 -33.47212 1.00000
+ 181 -33.47185 1.00000 -33.47185 1.00000
+ 182 -33.47054 1.00000 -33.47054 1.00000
+ 183 -33.47054 1.00000 -33.47054 1.00000
+ 184 -33.46571 1.00000 -33.46571 1.00000
+ 185 -33.46232 1.00000 -33.46232 1.00000
+ 186 -33.46230 1.00000 -33.46230 1.00000
+ 187 -33.46099 1.00000 -33.46099 1.00000
+ 188 -33.46071 1.00000 -33.46071 1.00000
+ 189 -33.45765 1.00000 -33.45765 1.00000
+ 190 -33.45646 1.00000 -33.45646 1.00000
+ 191 -33.45545 1.00000 -33.45545 1.00000
+ 192 -14.45200 1.00000 -14.45200 1.00000
+ 193 -14.02656 1.00000 -14.02656 1.00000
+ 194 -13.96484 1.00000 -13.96484 1.00000
+ 195 -13.95704 1.00000 -13.95704 1.00000
+ 196 -13.94166 1.00000 -13.94166 1.00000
+ 197 -13.90320 1.00000 -13.90320 1.00000
+ 198 -13.88134 1.00000 -13.88134 1.00000
+ 199 -13.84492 1.00000 -13.84492 1.00000
+ 200 -13.82620 1.00000 -13.82620 1.00000
+ 201 -13.77599 1.00000 -13.77599 1.00000
+ 202 -13.77542 1.00000 -13.77542 1.00000
+ 203 -13.74837 1.00000 -13.74837 1.00000
+ 204 -13.72265 1.00000 -13.72265 1.00000
+ 205 -13.65539 1.00000 -13.65539 1.00000
+ 206 -13.61226 1.00000 -13.61226 1.00000
+ 207 -13.61096 1.00000 -13.61096 1.00000
+ 208 -13.57170 1.00000 -13.57170 1.00000
+ 209 -13.51556 1.00000 -13.51556 1.00000
+ 210 -13.48981 1.00000 -13.48981 1.00000
+ 211 -13.48105 1.00000 -13.48105 1.00000
+ 212 -13.46486 1.00000 -13.46486 1.00000
+ 213 -13.46153 1.00000 -13.46153 1.00000
+ 214 -13.45998 1.00000 -13.45998 1.00000
+ 215 -13.45007 1.00000 -13.45007 1.00000
+ 216 -13.43633 1.00000 -13.43633 1.00000
+ 217 -13.42637 1.00000 -13.42637 1.00000
+ 218 -13.39988 1.00000 -13.39988 1.00000
+ 219 -13.39359 1.00000 -13.39359 1.00000
+ 220 -13.37294 1.00000 -13.37294 1.00000
+ 221 -13.37100 1.00000 -13.37100 1.00000
+ 222 -13.36000 1.00000 -13.36000 1.00000
+ 223 -13.34788 1.00000 -13.34788 1.00000
+ 224 -13.31904 1.00000 -13.31904 1.00000
+ 225 -13.30925 1.00000 -13.30925 1.00000
+ 226 -13.30678 1.00000 -13.30678 1.00000
+ 227 -13.29852 1.00000 -13.29852 1.00000
+ 228 -13.29026 1.00000 -13.29026 1.00000
+ 229 -13.27962 1.00000 -13.27962 1.00000
+ 230 -13.27822 1.00000 -13.27822 1.00000
+ 231 -13.27401 1.00000 -13.27401 1.00000
+ 232 -13.26521 1.00000 -13.26521 1.00000
+ 233 -13.24937 1.00000 -13.24937 1.00000
+ 234 -13.24421 1.00000 -13.24421 1.00000
+ 235 -13.22998 1.00000 -13.22998 1.00000
+ 236 -13.22578 1.00000 -13.22578 1.00000
+ 237 -13.19750 1.00000 -13.19750 1.00000
+ 238 -13.18564 1.00000 -13.18564 1.00000
+ 239 0.35840 1.00000 0.35840 1.00000
+ 240 0.35991 1.00000 0.35991 1.00000
+ 241 0.36151 1.00000 0.36151 1.00000
+ 242 0.37593 1.00000 0.37593 1.00000
+ 243 0.81598 1.00000 0.81598 1.00000
+ 244 0.81845 1.00000 0.81845 1.00000
+ 245 0.81924 1.00000 0.81924 1.00000
+ 246 1.07599 1.00000 1.07599 1.00000
+ 247 1.21532 1.00000 1.21532 1.00000
+ 248 1.21705 1.00000 1.21705 1.00000
+ 249 1.29528 1.00000 1.29528 1.00000
+ 250 1.34208 1.00000 1.34208 1.00000
+ 251 1.34847 1.00000 1.34847 1.00000
+ 252 1.39316 1.00000 1.39316 1.00000
+ 253 1.45851 1.00000 1.45851 1.00000
+ 254 1.46085 1.00000 1.46085 1.00000
+ 255 1.48956 1.00000 1.48956 1.00000
+ 256 1.51120 1.00000 1.51120 1.00000
+ 257 1.51613 1.00000 1.51613 1.00000
+ 258 1.52792 1.00000 1.52792 1.00000
+ 259 1.53428 1.00000 1.53428 1.00000
+ 260 1.54548 1.00000 1.54548 1.00000
+ 261 1.56112 1.00000 1.56112 1.00000
+ 262 1.56767 1.00000 1.56767 1.00000
+ 263 1.58267 1.00000 1.58267 1.00000
+ 264 1.59648 1.00000 1.59648 1.00000
+ 265 1.64175 1.00000 1.64175 1.00000
+ 266 1.65131 1.00000 1.65131 1.00000
+ 267 1.65838 1.00000 1.65838 1.00000
+ 268 1.69964 1.00000 1.69964 1.00000
+ 269 1.70891 1.00000 1.70891 1.00000
+ 270 1.80460 1.00000 1.80460 1.00000
+ 271 1.82618 1.00000 1.82618 1.00000
+ 272 1.91126 1.00000 1.91126 1.00000
+ 273 1.93887 1.00000 1.93887 1.00000
+ 274 1.97622 1.00000 1.97622 1.00000
+ 275 2.08194 1.00000 2.08194 1.00000
+ 276 2.08297 1.00000 2.08297 1.00000
+ 277 2.12223 1.00000 2.12223 1.00000
+ 278 2.18313 1.00000 2.18313 1.00000
+ 279 2.27464 1.00000 2.27464 1.00000
+ 280 2.31653 1.00000 2.31653 1.00000
+ 281 2.36451 1.00000 2.36451 1.00000
+ 282 2.40828 1.00000 2.40828 1.00000
+ 283 2.42682 1.00000 2.42682 1.00000
+ 284 2.43851 1.00000 2.43851 1.00000
+ 285 2.47319 1.00000 2.47319 1.00000
+ 286 2.50361 1.00000 2.50361 1.00000
+ 287 2.50899 1.00000 2.50899 1.00000
+ 288 2.62222 1.00000 2.62222 1.00000
+ 289 2.62601 1.00000 2.62601 1.00000
+ 290 2.67272 1.00000 2.67272 1.00000
+ 291 2.70229 1.00000 2.70229 1.00000
+ 292 2.70767 1.00000 2.70767 1.00000
+ 293 2.73509 1.00000 2.73509 1.00000
+ 294 2.74222 1.00000 2.74222 1.00000
+ 295 2.89887 1.00000 2.89887 1.00000
+ 296 2.93877 1.00000 2.93877 1.00000
+ 297 2.96357 1.00000 2.96357 1.00000
+ 298 3.07348 1.00000 3.07348 1.00000
+ 299 3.15211 1.00000 3.15211 1.00000
+ 300 3.18931 1.00000 3.18931 1.00000
+ 301 3.28152 1.00000 3.28152 1.00000
+ 302 3.28264 1.00000 3.28264 1.00000
+ 303 3.29656 1.00000 3.29656 1.00000
+ 304 3.30125 1.00000 3.30125 1.00000
+ 305 3.47087 1.00000 3.47087 1.00000
+ 306 3.53529 1.00000 3.53529 1.00000
+ 307 3.58877 1.00000 3.58877 1.00000
+ 308 3.62036 1.00000 3.62036 1.00000
+ 309 3.66953 1.00000 3.66953 1.00000
+ 310 4.00586 1.00000 4.00586 1.00000
+ 311 4.01820 1.00000 4.01820 1.00000
+ 312 4.03458 1.00000 4.03458 1.00000
+ 313 4.04230 1.00000 4.04230 1.00000
+ 314 4.06049 1.00000 4.06049 1.00000
+ 315 4.06961 1.00000 4.06961 1.00000
+ 316 4.07434 1.00000 4.07434 1.00000
+ 317 4.08259 1.00000 4.08259 1.00000
+ 318 4.09626 1.00000 4.09626 1.00000
+ 319 4.12162 1.00000 4.12162 1.00000
+ 320 4.12998 1.00000 4.12998 1.00000
+ 321 4.17206 1.00000 4.17206 1.00000
+ 322 4.19922 1.00000 4.19922 1.00000
+ 323 4.21462 1.00000 4.21462 1.00000
+ 324 4.22331 1.00000 4.22331 1.00000
+ 325 4.23491 1.00000 4.23491 1.00000
+ 326 4.25959 1.00000 4.25959 1.00000
+ 327 4.26942 1.00000 4.26942 1.00000
+ 328 4.27247 1.00000 4.27247 1.00000
+ 329 4.27383 1.00000 4.27383 1.00000
+ 330 4.29890 1.00000 4.29890 1.00000
+ 331 4.30209 1.00000 4.30209 1.00000
+ 332 4.30639 1.00000 4.30639 1.00000
+ 333 4.31174 1.00000 4.31174 1.00000
+ 334 4.31538 1.00000 4.31538 1.00000
+ 335 4.33380 1.00000 4.33380 1.00000
+ 336 4.33789 1.00000 4.33789 1.00000
+ 337 4.35731 1.00000 4.35731 1.00000
+ 338 4.40888 1.00000 4.40888 1.00000
+ 339 4.41946 1.00000 4.41946 1.00000
+ 340 4.45544 1.00000 4.45544 1.00000
+ 341 4.47573 1.00000 4.47573 1.00000
+ 342 4.49224 1.00000 4.49224 1.00000
+ 343 4.54884 1.00000 4.54884 1.00000
+ 344 4.55438 1.00000 4.55438 1.00000
+ 345 4.56402 1.00000 4.56402 1.00000
+ 346 4.57606 1.00000 4.57606 1.00000
+ 347 4.59638 1.00000 4.59638 1.00000
+ 348 4.61575 1.00000 4.61575 1.00000
+ 349 4.61600 1.00000 4.61600 1.00000
+ 350 4.64257 1.00000 4.64257 1.00000
+ 351 4.65662 1.00000 4.65662 1.00000
+ 352 4.66173 1.00000 4.66173 1.00000
+ 353 4.67138 1.00000 4.67138 1.00000
+ 354 4.67677 1.00000 4.67677 1.00000
+ 355 4.67956 1.00000 4.67956 1.00000
+ 356 4.75256 1.00000 4.75256 1.00000
+ 357 4.76365 1.00000 4.76365 1.00000
+ 358 4.80014 1.00000 4.80014 1.00000
+ 359 4.81185 1.00000 4.81185 1.00000
+ 360 4.82813 1.00000 4.82813 1.00000
+ 361 4.83343 1.00000 4.83343 1.00000
+ 362 4.83766 1.00000 4.83766 1.00000
+ 363 4.84867 1.00000 4.84867 1.00000
+ 364 4.85284 1.00000 4.85284 1.00000
+ 365 4.85578 1.00000 4.85578 1.00000
+ 366 4.91126 1.00000 4.91126 1.00000
+ 367 4.97912 1.00000 4.97912 1.00000
+ 368 5.01105 1.00000 5.01105 1.00000
+ 369 5.04675 1.00000 5.04675 1.00000
+ 370 5.07284 1.00000 5.07284 1.00000
+ 371 5.12404 1.00000 5.12404 1.00000
+ 372 5.13227 1.00000 5.13227 1.00000
+ 373 5.15331 1.00000 5.15331 1.00000
+ 374 5.15540 1.00000 5.15540 1.00000
+ 375 5.25287 0.99999 5.25287 0.99999
+ 376 5.30758 0.99999 5.30758 0.99999
+ 377 5.30870 0.99999 5.30870 0.99999
+ 378 5.35088 0.99998 5.35088 0.99998
+ 379 5.35339 0.99998 5.35339 0.99998
+ 380 7.38030 0.00008 7.38030 0.00008
+ 381 9.37475 0.00000 9.37475 0.00000
+ 382 11.41193 0.00000 11.41193 0.00000
+ 383 11.71371 0.00000 11.71371 0.00000
+ 384 11.80893 0.00000 11.80893 0.00000
+ 385 11.81662 0.00000 11.81662 0.00000
+ 386 12.41574 0.00000 12.41574 0.00000
+ 387 12.44737 0.00000 12.44737 0.00000
+ 388 12.46471 0.00000 12.46471 0.00000
+ 389 12.46558 0.00000 12.46558 0.00000
+ 390 12.47261 0.00000 12.47261 0.00000
+ 391 12.55875 0.00000 12.55875 0.00000
+ 392 12.57626 0.00000 12.57626 0.00000
+ 393 12.61761 0.00000 12.61761 0.00000
+ 394 12.92329 0.00000 12.92329 0.00000
+ 395 13.12772 0.00000 13.12772 0.00000
+ 396 13.16421 0.00000 13.16421 0.00000
+ 397 13.20054 0.00000 13.20054 0.00000
+ 398 13.37283 0.00000 13.37283 0.00000
+ 399 13.59881 0.00000 13.59881 0.00000
+ 400 13.94064 0.00000 13.94064 0.00000
+ 401 13.95113 0.00000 13.95113 0.00000
+ 402 14.09961 0.00000 14.09961 0.00000
+ 403 14.11166 0.00000 14.11166 0.00000
+ 404 14.12625 0.00000 14.12625 0.00000
+ 405 14.20990 0.00000 14.20990 0.00000
+ 406 14.21793 0.00000 14.21793 0.00000
+ 407 14.29986 0.00000 14.29986 0.00000
+ 408 14.54769 0.00000 14.54769 0.00000
+ 409 14.55193 0.00000 14.55193 0.00000
+ 410 14.57991 0.00000 14.57991 0.00000
+ 411 14.61921 0.00000 14.61921 0.00000
+ 412 14.73252 0.00000 14.73252 0.00000
+ 413 14.78746 0.00000 14.78746 0.00000
+ 414 14.78860 0.00000 14.78860 0.00000
+ 415 14.84761 0.00000 14.84761 0.00000
+ 416 14.96517 0.00000 14.96517 0.00000
+ 417 15.00564 0.00000 15.00564 0.00000
+ 418 15.01516 0.00000 15.01516 0.00000
+ 419 15.26758 0.00000 15.26758 0.00000
+ 420 15.30480 0.00000 15.30480 0.00000
+ 421 15.31307 0.00000 15.31307 0.00000
+ 422 15.33260 0.00000 15.33260 0.00000
+ 423 15.37618 0.00000 15.37618 0.00000
+ 424 15.47046 0.00000 15.47046 0.00000
+ 425 15.51618 0.00000 15.51618 0.00000
+ 426 15.53394 0.00000 15.53394 0.00000
+ 427 15.55925 0.00000 15.55925 0.00000
+ 428 15.58323 0.00000 15.58323 0.00000
+ 429 15.60958 0.00000 15.60958 0.00000
+ 430 15.74713 0.00000 15.74713 0.00000
+ 431 15.85481 0.00000 15.85481 0.00000
+ 432 15.95404 0.00000 15.95404 0.00000
+ 433 16.02439 0.00000 16.02439 0.00000
+ 434 16.29192 0.00000 16.29192 0.00000
+ 435 16.32005 0.00000 16.32005 0.00000
+ 436 16.33060 0.00000 16.33060 0.00000
+ 437 16.38122 0.00000 16.38122 0.00000
+ 438 16.43042 0.00000 16.43042 0.00000
+ 439 16.46171 0.00000 16.46171 0.00000
+ 440 16.50859 0.00000 16.50859 0.00000
+ 441 16.56950 0.00000 16.56950 0.00000
+ 442 16.68559 0.00000 16.68559 0.00000
+ 443 16.71790 0.00000 16.71790 0.00000
+ 444 16.74032 0.00000 16.74032 0.00000
+ 445 16.82792 0.00000 16.82792 0.00000
+ 446 16.94901 0.00000 16.94901 0.00000
+ 447 16.95052 0.00000 16.95052 0.00000
+ 448 16.95228 0.00000 16.95228 0.00000
+ 449 16.98156 0.00000 16.98156 0.00000
+ 450 17.05271 0.00000 17.05271 0.00000
+ 451 17.07519 0.00000 17.07519 0.00000
+ 452 17.09156 0.00000 17.09156 0.00000
+ 453 17.13626 0.00000 17.13626 0.00000
+ 454 17.15570 0.00000 17.15570 0.00000
+ 455 17.25091 0.00000 17.25091 0.00000
+ 456 17.26216 0.00000 17.26216 0.00000
+ 457 17.31442 0.00000 17.31442 0.00000
+ 458 17.35458 0.00000 17.35458 0.00000
+ 459 17.54639 0.00000 17.54639 0.00000
+
+Fermi level: 6.44016
+
+Gap: 2.027 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.09178 0.01049 0.09764
+ 1 Mg 0.00426 0.00235 0.00330
+ 2 Mg 0.06604 -0.11888 0.01274
+ 3 Mg -0.05954 0.09066 0.06891
+ 4 Mg -0.00426 -0.00235 -0.00330
+ 5 Mg 0.03484 -0.00816 -0.06540
+ 6 Mg 0.09178 -0.01049 -0.09764
+ 7 Mg 0.02884 0.00475 -0.14175
+ 8 Mg 0.06951 0.02580 0.00779
+ 9 Mg 0.05954 -0.09066 -0.06891
+ 10 Mg 0.00876 -0.08105 -0.10708
+ 11 Mg -0.06604 0.11888 -0.01274
+ 12 Mg 0.12164 0.14119 -0.18607
+ 13 Mg 0.07250 0.09479 0.06222
+ 14 Mg 0.02363 -0.04721 0.02834
+ 15 Mg -0.10040 0.05327 -0.08955
+ 16 Mg 0.13300 0.02261 0.05240
+ 17 Mg -0.12408 -0.04698 0.02152
+ 18 Mg -0.00259 -0.22993 -0.07509
+ 19 Mg 0.03746 -0.06391 0.12429
+ 20 Mg -0.12130 -0.01449 -0.22416
+ 21 Mg -0.06127 0.06614 0.13187
+ 22 Mg 0.25069 -0.07825 -0.01948
+ 23 Mg -0.00767 0.12874 -0.04496
+ 24 Mg 0.05994 -0.11608 0.07303
+ 25 Mg -0.12306 -0.09730 -0.03010
+ 26 Mg -0.00000 -0.00163 -0.00565
+ 27 Mg -0.03746 0.06391 -0.12429
+ 28 Mg 0.00259 0.22993 0.07509
+ 29 Mg -0.13300 -0.02261 -0.05240
+ 30 Mg 0.10040 -0.05327 0.08955
+ 31 Mg -0.02363 0.04721 -0.02834
+ 32 Mg -0.06384 -0.11152 -0.00080
+ 33 Mg 0.12306 0.09730 0.03010
+ 34 Mg -0.05994 0.11608 -0.07303
+ 35 Mg -0.25069 0.07825 0.01948
+ 36 Mg 0.06127 -0.06614 -0.13187
+ 37 Mg 0.12130 0.01449 0.22416
+ 38 Mg -0.06951 -0.02580 -0.00779
+ 39 Mg -0.02884 -0.00475 0.14175
+ 40 Mg 0.00000 0.00163 0.00565
+ 41 Mg -0.03484 0.00816 0.06540
+ 42 Mg -0.07250 -0.09479 -0.06222
+ 43 Mg -0.12164 -0.14119 0.18607
+ 44 Mg 0.06384 0.11152 0.00080
+ 45 Mg -0.00876 0.08105 0.10708
+ 46 Mg 0.12408 0.04698 -0.02152
+ 47 Mg 0.00767 -0.12874 0.04496
+ 48 O 0.04192 0.01918 0.02479
+ 49 O 0.41758 0.25189 0.07952
+ 50 O -0.11051 0.00252 -0.01810
+ 51 O 0.00932 -0.04532 0.03738
+ 52 O 0.02568 0.00434 -0.01418
+ 53 O -0.00000 0.00000 -0.00000
+ 54 O 0.08465 -0.09081 -0.04026
+ 55 O -0.00932 0.04532 -0.03738
+ 56 O 0.04204 0.02372 0.01511
+ 57 O 0.13634 0.02305 -0.07527
+ 58 O 0.00000 -0.00000 -0.00000
+ 59 O 0.05264 0.11401 -0.03553
+ 60 O -0.41758 -0.25189 -0.07952
+ 61 O 0.01452 -0.01416 -0.04634
+ 62 O -0.00000 -0.00000 -0.00000
+ 63 O -0.04192 -0.01918 -0.02479
+ 64 O -0.02708 -0.00458 0.01495
+ 65 O -0.05264 -0.11401 0.03553
+ 66 O -0.21456 0.40193 -0.26559
+ 67 O -0.02311 0.01933 0.04469
+ 68 O 0.11051 -0.00252 0.01810
+ 69 O 0.00488 0.00083 -0.00269
+ 70 O -0.08465 0.09081 0.04026
+ 71 O 0.02874 0.09137 0.08004
+ 72 O -0.04366 -0.03062 -0.00783
+ 73 O -0.02568 -0.00434 0.01418
+ 74 O 0.00529 -0.01120 -0.05085
+ 75 O -0.00000 -0.00000 -0.00000
+ 76 O -0.03778 0.04051 -0.02166
+ 77 O 0.04366 0.03062 0.00783
+ 78 O -0.02874 -0.09137 -0.08004
+ 79 O -0.13634 -0.02305 0.07527
+ 80 O -0.03963 -0.02790 0.10098
+ 81 O -0.00000 0.00000 -0.00000
+ 82 O 0.20680 -0.14635 -0.42421
+ 83 O 0.02311 -0.01933 -0.04469
+ 84 O 0.21456 -0.40193 0.26559
+ 85 O -0.00000 0.00000 -0.00000
+ 86 O 0.02708 0.00458 -0.01495
+ 87 O -0.20680 0.14635 0.42421
+ 88 O -0.01452 0.01416 0.04634
+ 89 O 0.00000 -0.00000 -0.00000
+ 90 O -0.00488 -0.00083 0.00269
+ 91 O 0.03778 -0.04051 0.02166
+ 92 O -0.04204 -0.02372 -0.01511
+ 93 O -0.00529 0.01120 0.05085
+ 94 O 0.03963 0.02790 -0.10098
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMgMO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297197 0.137522 7.817458 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577683 -2.176483 7.116445 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.157160 5.235135 7.819893 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436834 2.904063 7.105685 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858957 0.142860 7.827573 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.716759 0.577079 6.399597 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.578472 -2.171145 7.126560 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.006243 -1.733903 5.699315 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.573983 -1.302346 4.271349 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000616 5.230430 7.838333 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.585778 5.667274 6.411286 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.719710 2.899358 7.124124 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.861961 3.335748 5.695895 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.866055 3.771753 4.272141 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.439968 0.576175 6.407652 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.857575 1.007070 4.985453 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.724777 1.441307 3.558530 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.162602 -1.734347 5.699984 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578739 -1.298768 4.273520 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006770 -0.863258 2.847091 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.580979 5.668078 6.410729 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.068458 6.161309 5.125220 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.583138 6.540557 3.559386 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.304359 3.336244 5.697262 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.787753 3.648336 4.355446 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.997412 4.117160 2.816602 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016146 1.014584 4.980534 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.444221 1.444293 3.557488 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858711 1.879803 2.131059 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.162227 -0.860272 2.846049 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.579876 -0.426035 1.419126 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.002518 0.004860 -0.003073 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.164908 6.103563 4.986692 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.716138 6.631991 3.587977 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.069028 7.100816 2.049133 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.301863 4.208594 2.845193 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.787184 4.587842 1.279359 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.862253 5.081074 -0.006150 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.011433 1.883382 2.133230 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.443693 2.314938 0.705264 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733657 -0.433549 1.424045 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.154210 0.003956 0.004982 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.165022 6.977398 2.132438 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.580687 7.413403 0.708684 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.866169 4.645588 1.417887 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.304504 5.081878 -0.006707 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.587201 2.315382 0.704595 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.726718 7.412907 0.707317 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.295796 -0.152956 4.625697 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.326707 7.714549 3.918561 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.358698 4.949867 4.586878 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.149084 2.616729 3.916219 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.849707 -0.143627 4.620199 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.800415 7.625959 3.887800 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.881994 8.132423 2.488359 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.294070 8.566037 1.073056 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.638306 4.952392 4.581134 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.032647 2.702898 3.889454 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.704370 3.034602 2.486018 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.149073 3.488779 1.067240 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.858346 0.733991 1.778882 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.870145 1.161266 0.358435 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.686078 8.046254 2.515125 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.874327 8.599561 1.049291 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.715987 6.389832 8.177762 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.639973 5.799284 1.817701 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015064 6.246048 0.356072 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.519141 3.123192 2.516779 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.027868 3.547782 1.136763 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.581182 1.308945 8.189298 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.287158 0.724662 1.784380 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.716127 1.169156 0.357639 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.442385 6.387284 8.187958 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.293719 6.825548 6.754719 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.690857 7.201369 5.267815 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.357032 5.796759 1.823445 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.854799 6.220978 0.440456 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.562979 1.299103 8.154133 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.158914 1.744661 6.766255 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.593053 2.149591 5.355288 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.432695 -0.580231 6.046143 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.874472 6.835390 6.789884 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.430348 7.260372 5.337339 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296339 4.503103 6.048507 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.004934 1.747209 6.756060 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.575345 2.183114 5.331523 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.721324 -0.588121 6.046940 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.863927 4.528174 5.964123 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:34:14 56.347475 -2.76 +0.0000
+iter: 2 20:34:18 56.346651 -3.88 -3.11 -0.0000
+iter: 3 20:34:23 56.351246c -4.51 -3.13 -0.0000
+iter: 4 20:34:27 56.351980c -4.59 -3.37 -0.0000
+iter: 5 20:34:32 56.352380c -5.35 -3.63 -0.0000
+iter: 6 20:34:36 56.352457c -5.74 -3.92 -0.0000
+iter: 7 20:34:41 56.352456c -6.16 -4.09c -0.0000
+iter: 8 20:34:45 56.352522c -6.25 -4.19c -0.0000
+iter: 9 20:34:50 56.352518c -7.32 -4.64c -0.0000
+iter: 10 20:34:54 56.352524c -7.20 -4.60c -0.0000
+iter: 11 20:34:59 56.352524c -8.20c -5.15c -0.0000
+
+Converged after 11 iterations.
+
+Dipole moment: (1.217478, -2.829849, 1.338906) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1300.965402
+Potential: +1831.913089
+External: +0.000000
+XC: -485.714908
+Entropy (-ST): -0.000109
+Local: +11.119799
+SIC: +0.000000
+--------------------------
+Free energy: +56.352470
+Extrapolated: +56.352524
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.04960 1.00000 -67.04960 1.00000
+ 1 -67.04915 1.00000 -67.04915 1.00000
+ 2 -67.04911 1.00000 -67.04911 1.00000
+ 3 -67.04905 1.00000 -67.04905 1.00000
+ 4 -67.04254 1.00000 -67.04254 1.00000
+ 5 -67.04247 1.00000 -67.04247 1.00000
+ 6 -66.93582 1.00000 -66.93582 1.00000
+ 7 -66.93362 1.00000 -66.93362 1.00000
+ 8 -66.93294 1.00000 -66.93294 1.00000
+ 9 -66.93251 1.00000 -66.93251 1.00000
+ 10 -66.93182 1.00000 -66.93182 1.00000
+ 11 -66.93181 1.00000 -66.93181 1.00000
+ 12 -66.93157 1.00000 -66.93157 1.00000
+ 13 -66.93120 1.00000 -66.93120 1.00000
+ 14 -66.93036 1.00000 -66.93036 1.00000
+ 15 -66.92992 1.00000 -66.92992 1.00000
+ 16 -66.92962 1.00000 -66.92962 1.00000
+ 17 -66.92925 1.00000 -66.92925 1.00000
+ 18 -66.90506 1.00000 -66.90506 1.00000
+ 19 -66.90392 1.00000 -66.90392 1.00000
+ 20 -66.90324 1.00000 -66.90324 1.00000
+ 21 -66.90270 1.00000 -66.90270 1.00000
+ 22 -66.88668 1.00000 -66.88668 1.00000
+ 23 -66.88609 1.00000 -66.88609 1.00000
+ 24 -66.88553 1.00000 -66.88553 1.00000
+ 25 -66.88544 1.00000 -66.88544 1.00000
+ 26 -66.88491 1.00000 -66.88491 1.00000
+ 27 -66.88422 1.00000 -66.88422 1.00000
+ 28 -66.88335 1.00000 -66.88335 1.00000
+ 29 -66.88282 1.00000 -66.88282 1.00000
+ 30 -66.80953 1.00000 -66.80953 1.00000
+ 31 -66.80910 1.00000 -66.80910 1.00000
+ 32 -66.80861 1.00000 -66.80861 1.00000
+ 33 -66.80859 1.00000 -66.80859 1.00000
+ 34 -66.78081 1.00000 -66.78081 1.00000
+ 35 -66.78059 1.00000 -66.78059 1.00000
+ 36 -66.76504 1.00000 -66.76504 1.00000
+ 37 -66.76480 1.00000 -66.76480 1.00000
+ 38 -66.70567 1.00000 -66.70567 1.00000
+ 39 -66.70545 1.00000 -66.70545 1.00000
+ 40 -66.69794 1.00000 -66.69794 1.00000
+ 41 -66.69728 1.00000 -66.69728 1.00000
+ 42 -66.69686 1.00000 -66.69686 1.00000
+ 43 -66.69683 1.00000 -66.69683 1.00000
+ 44 -66.68849 1.00000 -66.68849 1.00000
+ 45 -66.68792 1.00000 -66.68792 1.00000
+ 46 -66.68711 1.00000 -66.68711 1.00000
+ 47 -66.68671 1.00000 -66.68671 1.00000
+ 48 -33.86043 1.00000 -33.86043 1.00000
+ 49 -33.85166 1.00000 -33.85166 1.00000
+ 50 -33.85139 1.00000 -33.85139 1.00000
+ 51 -33.84672 1.00000 -33.84672 1.00000
+ 52 -33.84638 1.00000 -33.84638 1.00000
+ 53 -33.84281 1.00000 -33.84281 1.00000
+ 54 -33.76908 1.00000 -33.76908 1.00000
+ 55 -33.76695 1.00000 -33.76695 1.00000
+ 56 -33.76639 1.00000 -33.76639 1.00000
+ 57 -33.75990 1.00000 -33.75990 1.00000
+ 58 -33.75945 1.00000 -33.75945 1.00000
+ 59 -33.75879 1.00000 -33.75879 1.00000
+ 60 -33.75826 1.00000 -33.75826 1.00000
+ 61 -33.75418 1.00000 -33.75418 1.00000
+ 62 -33.75105 1.00000 -33.75105 1.00000
+ 63 -33.74975 1.00000 -33.74975 1.00000
+ 64 -33.74732 1.00000 -33.74732 1.00000
+ 65 -33.74501 1.00000 -33.74501 1.00000
+ 66 -33.70810 1.00000 -33.70810 1.00000
+ 67 -33.69439 1.00000 -33.69439 1.00000
+ 68 -33.69419 1.00000 -33.69419 1.00000
+ 69 -33.69407 1.00000 -33.69407 1.00000
+ 70 -33.69292 1.00000 -33.69292 1.00000
+ 71 -33.69223 1.00000 -33.69223 1.00000
+ 72 -33.69151 1.00000 -33.69151 1.00000
+ 73 -33.69096 1.00000 -33.69096 1.00000
+ 74 -33.68493 1.00000 -33.68493 1.00000
+ 75 -33.68438 1.00000 -33.68438 1.00000
+ 76 -33.68438 1.00000 -33.68438 1.00000
+ 77 -33.68234 1.00000 -33.68234 1.00000
+ 78 -33.68196 1.00000 -33.68196 1.00000
+ 79 -33.68077 1.00000 -33.68077 1.00000
+ 80 -33.67295 1.00000 -33.67295 1.00000
+ 81 -33.67229 1.00000 -33.67229 1.00000
+ 82 -33.67110 1.00000 -33.67110 1.00000
+ 83 -33.67088 1.00000 -33.67088 1.00000
+ 84 -33.67051 1.00000 -33.67051 1.00000
+ 85 -33.66536 1.00000 -33.66536 1.00000
+ 86 -33.66390 1.00000 -33.66390 1.00000
+ 87 -33.66374 1.00000 -33.66374 1.00000
+ 88 -33.66266 1.00000 -33.66266 1.00000
+ 89 -33.66201 1.00000 -33.66201 1.00000
+ 90 -33.66173 1.00000 -33.66173 1.00000
+ 91 -33.65962 1.00000 -33.65962 1.00000
+ 92 -33.65839 1.00000 -33.65839 1.00000
+ 93 -33.65717 1.00000 -33.65717 1.00000
+ 94 -33.65704 1.00000 -33.65704 1.00000
+ 95 -33.65583 1.00000 -33.65583 1.00000
+ 96 -33.65557 1.00000 -33.65557 1.00000
+ 97 -33.65505 1.00000 -33.65505 1.00000
+ 98 -33.65364 1.00000 -33.65364 1.00000
+ 99 -33.65344 1.00000 -33.65344 1.00000
+ 100 -33.65189 1.00000 -33.65189 1.00000
+ 101 -33.65118 1.00000 -33.65118 1.00000
+ 102 -33.64995 1.00000 -33.64995 1.00000
+ 103 -33.64863 1.00000 -33.64863 1.00000
+ 104 -33.64846 1.00000 -33.64846 1.00000
+ 105 -33.64657 1.00000 -33.64657 1.00000
+ 106 -33.64474 1.00000 -33.64474 1.00000
+ 107 -33.64461 1.00000 -33.64461 1.00000
+ 108 -33.64348 1.00000 -33.64348 1.00000
+ 109 -33.64160 1.00000 -33.64160 1.00000
+ 110 -33.64110 1.00000 -33.64110 1.00000
+ 111 -33.63994 1.00000 -33.63994 1.00000
+ 112 -33.63969 1.00000 -33.63969 1.00000
+ 113 -33.63790 1.00000 -33.63790 1.00000
+ 114 -33.63464 1.00000 -33.63464 1.00000
+ 115 -33.63148 1.00000 -33.63148 1.00000
+ 116 -33.63109 1.00000 -33.63109 1.00000
+ 117 -33.62898 1.00000 -33.62898 1.00000
+ 118 -33.62878 1.00000 -33.62878 1.00000
+ 119 -33.62772 1.00000 -33.62772 1.00000
+ 120 -33.62673 1.00000 -33.62673 1.00000
+ 121 -33.62296 1.00000 -33.62296 1.00000
+ 122 -33.62111 1.00000 -33.62111 1.00000
+ 123 -33.62102 1.00000 -33.62102 1.00000
+ 124 -33.61834 1.00000 -33.61834 1.00000
+ 125 -33.61482 1.00000 -33.61482 1.00000
+ 126 -33.61383 1.00000 -33.61383 1.00000
+ 127 -33.61300 1.00000 -33.61300 1.00000
+ 128 -33.61249 1.00000 -33.61249 1.00000
+ 129 -33.61192 1.00000 -33.61192 1.00000
+ 130 -33.61143 1.00000 -33.61143 1.00000
+ 131 -33.61074 1.00000 -33.61074 1.00000
+ 132 -33.60725 1.00000 -33.60725 1.00000
+ 133 -33.60562 1.00000 -33.60562 1.00000
+ 134 -33.60560 1.00000 -33.60560 1.00000
+ 135 -33.60450 1.00000 -33.60450 1.00000
+ 136 -33.60162 1.00000 -33.60162 1.00000
+ 137 -33.60014 1.00000 -33.60014 1.00000
+ 138 -33.54839 1.00000 -33.54839 1.00000
+ 139 -33.54745 1.00000 -33.54745 1.00000
+ 140 -33.54726 1.00000 -33.54726 1.00000
+ 141 -33.54666 1.00000 -33.54666 1.00000
+ 142 -33.54597 1.00000 -33.54597 1.00000
+ 143 -33.54563 1.00000 -33.54563 1.00000
+ 144 -33.54443 1.00000 -33.54443 1.00000
+ 145 -33.54397 1.00000 -33.54397 1.00000
+ 146 -33.53415 1.00000 -33.53415 1.00000
+ 147 -33.53396 1.00000 -33.53396 1.00000
+ 148 -33.53375 1.00000 -33.53375 1.00000
+ 149 -33.53309 1.00000 -33.53309 1.00000
+ 150 -33.52071 1.00000 -33.52071 1.00000
+ 151 -33.51957 1.00000 -33.51957 1.00000
+ 152 -33.51810 1.00000 -33.51810 1.00000
+ 153 -33.51773 1.00000 -33.51773 1.00000
+ 154 -33.50730 1.00000 -33.50730 1.00000
+ 155 -33.50614 1.00000 -33.50614 1.00000
+ 156 -33.50486 1.00000 -33.50486 1.00000
+ 157 -33.50420 1.00000 -33.50420 1.00000
+ 158 -33.50258 1.00000 -33.50258 1.00000
+ 159 -33.50229 1.00000 -33.50229 1.00000
+ 160 -33.49068 1.00000 -33.49068 1.00000
+ 161 -33.49006 1.00000 -33.49006 1.00000
+ 162 -33.45813 1.00000 -33.45813 1.00000
+ 163 -33.45717 1.00000 -33.45717 1.00000
+ 164 -33.45441 1.00000 -33.45441 1.00000
+ 165 -33.44751 1.00000 -33.44751 1.00000
+ 166 -33.44130 1.00000 -33.44130 1.00000
+ 167 -33.44113 1.00000 -33.44113 1.00000
+ 168 -33.43986 1.00000 -33.43986 1.00000
+ 169 -33.43985 1.00000 -33.43985 1.00000
+ 170 -33.43742 1.00000 -33.43742 1.00000
+ 171 -33.43701 1.00000 -33.43701 1.00000
+ 172 -33.43501 1.00000 -33.43501 1.00000
+ 173 -33.43461 1.00000 -33.43461 1.00000
+ 174 -33.43393 1.00000 -33.43393 1.00000
+ 175 -33.43236 1.00000 -33.43236 1.00000
+ 176 -33.43230 1.00000 -33.43230 1.00000
+ 177 -33.43188 1.00000 -33.43188 1.00000
+ 178 -33.43137 1.00000 -33.43137 1.00000
+ 179 -33.43054 1.00000 -33.43054 1.00000
+ 180 -33.42961 1.00000 -33.42961 1.00000
+ 181 -33.42814 1.00000 -33.42814 1.00000
+ 182 -33.42008 1.00000 -33.42008 1.00000
+ 183 -33.41880 1.00000 -33.41880 1.00000
+ 184 -33.41495 1.00000 -33.41495 1.00000
+ 185 -33.41170 1.00000 -33.41170 1.00000
+ 186 -33.41170 1.00000 -33.41170 1.00000
+ 187 -33.41110 1.00000 -33.41110 1.00000
+ 188 -33.40758 1.00000 -33.40758 1.00000
+ 189 -33.40728 1.00000 -33.40728 1.00000
+ 190 -33.40537 1.00000 -33.40537 1.00000
+ 191 -33.40343 1.00000 -33.40343 1.00000
+ 192 -14.46033 1.00000 -14.46033 1.00000
+ 193 -14.03574 1.00000 -14.03574 1.00000
+ 194 -13.97834 1.00000 -13.97834 1.00000
+ 195 -13.97121 1.00000 -13.97121 1.00000
+ 196 -13.95421 1.00000 -13.95421 1.00000
+ 197 -13.91346 1.00000 -13.91346 1.00000
+ 198 -13.89193 1.00000 -13.89193 1.00000
+ 199 -13.86138 1.00000 -13.86138 1.00000
+ 200 -13.84030 1.00000 -13.84030 1.00000
+ 201 -13.79137 1.00000 -13.79137 1.00000
+ 202 -13.78218 1.00000 -13.78218 1.00000
+ 203 -13.76587 1.00000 -13.76587 1.00000
+ 204 -13.72000 1.00000 -13.72000 1.00000
+ 205 -13.67497 1.00000 -13.67497 1.00000
+ 206 -13.63045 1.00000 -13.63045 1.00000
+ 207 -13.59689 1.00000 -13.59689 1.00000
+ 208 -13.59100 1.00000 -13.59100 1.00000
+ 209 -13.55253 1.00000 -13.55253 1.00000
+ 210 -13.51304 1.00000 -13.51304 1.00000
+ 211 -13.48506 1.00000 -13.48506 1.00000
+ 212 -13.47321 1.00000 -13.47321 1.00000
+ 213 -13.47235 1.00000 -13.47235 1.00000
+ 214 -13.46258 1.00000 -13.46258 1.00000
+ 215 -13.45525 1.00000 -13.45525 1.00000
+ 216 -13.45010 1.00000 -13.45010 1.00000
+ 217 -13.43823 1.00000 -13.43823 1.00000
+ 218 -13.41157 1.00000 -13.41157 1.00000
+ 219 -13.41139 1.00000 -13.41139 1.00000
+ 220 -13.40334 1.00000 -13.40334 1.00000
+ 221 -13.35904 1.00000 -13.35904 1.00000
+ 222 -13.35035 1.00000 -13.35035 1.00000
+ 223 -13.34711 1.00000 -13.34711 1.00000
+ 224 -13.33732 1.00000 -13.33732 1.00000
+ 225 -13.30989 1.00000 -13.30989 1.00000
+ 226 -13.30188 1.00000 -13.30188 1.00000
+ 227 -13.29440 1.00000 -13.29440 1.00000
+ 228 -13.28202 1.00000 -13.28202 1.00000
+ 229 -13.27926 1.00000 -13.27926 1.00000
+ 230 -13.26713 1.00000 -13.26713 1.00000
+ 231 -13.25910 1.00000 -13.25910 1.00000
+ 232 -13.24916 1.00000 -13.24916 1.00000
+ 233 -13.24862 1.00000 -13.24862 1.00000
+ 234 -13.23176 1.00000 -13.23176 1.00000
+ 235 -13.20336 1.00000 -13.20336 1.00000
+ 236 -13.18626 1.00000 -13.18626 1.00000
+ 237 -13.16304 1.00000 -13.16304 1.00000
+ 238 -13.13351 1.00000 -13.13351 1.00000
+ 239 0.34893 1.00000 0.34893 1.00000
+ 240 0.35252 1.00000 0.35252 1.00000
+ 241 0.35387 1.00000 0.35387 1.00000
+ 242 0.38296 1.00000 0.38296 1.00000
+ 243 0.81381 1.00000 0.81381 1.00000
+ 244 0.81668 1.00000 0.81668 1.00000
+ 245 0.81875 1.00000 0.81875 1.00000
+ 246 1.10638 1.00000 1.10638 1.00000
+ 247 1.19991 1.00000 1.19991 1.00000
+ 248 1.20193 1.00000 1.20193 1.00000
+ 249 1.30379 1.00000 1.30379 1.00000
+ 250 1.32010 1.00000 1.32010 1.00000
+ 251 1.32556 1.00000 1.32556 1.00000
+ 252 1.40249 1.00000 1.40249 1.00000
+ 253 1.43717 1.00000 1.43717 1.00000
+ 254 1.43719 1.00000 1.43719 1.00000
+ 255 1.47455 1.00000 1.47455 1.00000
+ 256 1.50360 1.00000 1.50360 1.00000
+ 257 1.51133 1.00000 1.51133 1.00000
+ 258 1.52223 1.00000 1.52223 1.00000
+ 259 1.53487 1.00000 1.53487 1.00000
+ 260 1.54045 1.00000 1.54045 1.00000
+ 261 1.55548 1.00000 1.55548 1.00000
+ 262 1.55853 1.00000 1.55853 1.00000
+ 263 1.56714 1.00000 1.56714 1.00000
+ 264 1.59952 1.00000 1.59952 1.00000
+ 265 1.65520 1.00000 1.65520 1.00000
+ 266 1.65640 1.00000 1.65640 1.00000
+ 267 1.66188 1.00000 1.66188 1.00000
+ 268 1.69184 1.00000 1.69184 1.00000
+ 269 1.70763 1.00000 1.70763 1.00000
+ 270 1.80263 1.00000 1.80263 1.00000
+ 271 1.82408 1.00000 1.82408 1.00000
+ 272 1.92359 1.00000 1.92359 1.00000
+ 273 1.94992 1.00000 1.94992 1.00000
+ 274 1.98113 1.00000 1.98113 1.00000
+ 275 2.06746 1.00000 2.06746 1.00000
+ 276 2.08807 1.00000 2.08807 1.00000
+ 277 2.10613 1.00000 2.10613 1.00000
+ 278 2.18275 1.00000 2.18275 1.00000
+ 279 2.26764 1.00000 2.26764 1.00000
+ 280 2.32374 1.00000 2.32374 1.00000
+ 281 2.35483 1.00000 2.35483 1.00000
+ 282 2.41110 1.00000 2.41110 1.00000
+ 283 2.42245 1.00000 2.42245 1.00000
+ 284 2.43440 1.00000 2.43440 1.00000
+ 285 2.47154 1.00000 2.47154 1.00000
+ 286 2.49097 1.00000 2.49097 1.00000
+ 287 2.51431 1.00000 2.51431 1.00000
+ 288 2.60064 1.00000 2.60064 1.00000
+ 289 2.61832 1.00000 2.61832 1.00000
+ 290 2.67387 1.00000 2.67387 1.00000
+ 291 2.70656 1.00000 2.70656 1.00000
+ 292 2.70910 1.00000 2.70910 1.00000
+ 293 2.74514 1.00000 2.74514 1.00000
+ 294 2.74822 1.00000 2.74822 1.00000
+ 295 2.89400 1.00000 2.89400 1.00000
+ 296 2.93843 1.00000 2.93843 1.00000
+ 297 2.95969 1.00000 2.95969 1.00000
+ 298 3.06781 1.00000 3.06781 1.00000
+ 299 3.15529 1.00000 3.15529 1.00000
+ 300 3.17933 1.00000 3.17933 1.00000
+ 301 3.27981 1.00000 3.27981 1.00000
+ 302 3.28336 1.00000 3.28336 1.00000
+ 303 3.30764 1.00000 3.30764 1.00000
+ 304 3.31496 1.00000 3.31496 1.00000
+ 305 3.43355 1.00000 3.43355 1.00000
+ 306 3.53139 1.00000 3.53139 1.00000
+ 307 3.57371 1.00000 3.57371 1.00000
+ 308 3.62889 1.00000 3.62889 1.00000
+ 309 3.64497 1.00000 3.64497 1.00000
+ 310 3.98760 1.00000 3.98760 1.00000
+ 311 4.01870 1.00000 4.01870 1.00000
+ 312 4.01919 1.00000 4.01919 1.00000
+ 313 4.03030 1.00000 4.03030 1.00000
+ 314 4.05979 1.00000 4.05979 1.00000
+ 315 4.06675 1.00000 4.06675 1.00000
+ 316 4.06837 1.00000 4.06837 1.00000
+ 317 4.06922 1.00000 4.06922 1.00000
+ 318 4.09230 1.00000 4.09230 1.00000
+ 319 4.09256 1.00000 4.09256 1.00000
+ 320 4.10911 1.00000 4.10911 1.00000
+ 321 4.16910 1.00000 4.16910 1.00000
+ 322 4.18421 1.00000 4.18421 1.00000
+ 323 4.19090 1.00000 4.19090 1.00000
+ 324 4.22864 1.00000 4.22864 1.00000
+ 325 4.23017 1.00000 4.23017 1.00000
+ 326 4.25713 1.00000 4.25713 1.00000
+ 327 4.26307 1.00000 4.26307 1.00000
+ 328 4.26805 1.00000 4.26805 1.00000
+ 329 4.27497 1.00000 4.27497 1.00000
+ 330 4.29007 1.00000 4.29007 1.00000
+ 331 4.30500 1.00000 4.30500 1.00000
+ 332 4.30507 1.00000 4.30507 1.00000
+ 333 4.30740 1.00000 4.30740 1.00000
+ 334 4.31684 1.00000 4.31684 1.00000
+ 335 4.32900 1.00000 4.32900 1.00000
+ 336 4.34338 1.00000 4.34338 1.00000
+ 337 4.34703 1.00000 4.34703 1.00000
+ 338 4.41203 1.00000 4.41203 1.00000
+ 339 4.41264 1.00000 4.41264 1.00000
+ 340 4.45185 1.00000 4.45185 1.00000
+ 341 4.46453 1.00000 4.46453 1.00000
+ 342 4.48428 1.00000 4.48428 1.00000
+ 343 4.52891 1.00000 4.52891 1.00000
+ 344 4.55167 1.00000 4.55167 1.00000
+ 345 4.56018 1.00000 4.56018 1.00000
+ 346 4.57082 1.00000 4.57082 1.00000
+ 347 4.58122 1.00000 4.58122 1.00000
+ 348 4.60874 1.00000 4.60874 1.00000
+ 349 4.60977 1.00000 4.60977 1.00000
+ 350 4.63650 1.00000 4.63650 1.00000
+ 351 4.65501 1.00000 4.65501 1.00000
+ 352 4.66608 1.00000 4.66608 1.00000
+ 353 4.68281 1.00000 4.68281 1.00000
+ 354 4.68551 1.00000 4.68551 1.00000
+ 355 4.69021 1.00000 4.69021 1.00000
+ 356 4.73606 1.00000 4.73606 1.00000
+ 357 4.73940 1.00000 4.73940 1.00000
+ 358 4.77957 1.00000 4.77957 1.00000
+ 359 4.81468 1.00000 4.81468 1.00000
+ 360 4.82506 1.00000 4.82506 1.00000
+ 361 4.83411 1.00000 4.83411 1.00000
+ 362 4.84389 1.00000 4.84389 1.00000
+ 363 4.85039 1.00000 4.85039 1.00000
+ 364 4.86058 1.00000 4.86058 1.00000
+ 365 4.86144 1.00000 4.86144 1.00000
+ 366 4.93800 1.00000 4.93800 1.00000
+ 367 4.98112 1.00000 4.98112 1.00000
+ 368 5.00514 1.00000 5.00514 1.00000
+ 369 5.05764 1.00000 5.05764 1.00000
+ 370 5.06744 1.00000 5.06744 1.00000
+ 371 5.11605 1.00000 5.11605 1.00000
+ 372 5.12360 1.00000 5.12360 1.00000
+ 373 5.15576 1.00000 5.15576 1.00000
+ 374 5.15609 1.00000 5.15609 1.00000
+ 375 5.24889 1.00000 5.24889 1.00000
+ 376 5.31756 1.00000 5.31756 1.00000
+ 377 5.32296 1.00000 5.32296 1.00000
+ 378 5.33950 1.00000 5.33950 1.00000
+ 379 5.36466 0.99999 5.36466 0.99999
+ 380 7.65605 0.00002 7.65605 0.00002
+ 381 9.48946 0.00000 9.48946 0.00000
+ 382 11.47380 0.00000 11.47380 0.00000
+ 383 11.76844 0.00000 11.76844 0.00000
+ 384 11.85353 0.00000 11.85353 0.00000
+ 385 11.97977 0.00000 11.97977 0.00000
+ 386 12.39202 0.00000 12.39202 0.00000
+ 387 12.44147 0.00000 12.44147 0.00000
+ 388 12.45244 0.00000 12.45244 0.00000
+ 389 12.46577 0.00000 12.46577 0.00000
+ 390 12.53999 0.00000 12.53999 0.00000
+ 391 12.54273 0.00000 12.54273 0.00000
+ 392 12.55890 0.00000 12.55890 0.00000
+ 393 12.59429 0.00000 12.59429 0.00000
+ 394 12.89514 0.00000 12.89514 0.00000
+ 395 13.12671 0.00000 13.12671 0.00000
+ 396 13.19312 0.00000 13.19312 0.00000
+ 397 13.25629 0.00000 13.25629 0.00000
+ 398 13.43631 0.00000 13.43631 0.00000
+ 399 13.58539 0.00000 13.58539 0.00000
+ 400 13.89931 0.00000 13.89931 0.00000
+ 401 14.00405 0.00000 14.00405 0.00000
+ 402 14.04793 0.00000 14.04793 0.00000
+ 403 14.08672 0.00000 14.08672 0.00000
+ 404 14.12096 0.00000 14.12096 0.00000
+ 405 14.18473 0.00000 14.18473 0.00000
+ 406 14.20199 0.00000 14.20199 0.00000
+ 407 14.31311 0.00000 14.31311 0.00000
+ 408 14.49418 0.00000 14.49418 0.00000
+ 409 14.50207 0.00000 14.50207 0.00000
+ 410 14.53764 0.00000 14.53764 0.00000
+ 411 14.58924 0.00000 14.58924 0.00000
+ 412 14.70868 0.00000 14.70868 0.00000
+ 413 14.77629 0.00000 14.77629 0.00000
+ 414 14.79846 0.00000 14.79846 0.00000
+ 415 14.84379 0.00000 14.84379 0.00000
+ 416 14.97634 0.00000 14.97634 0.00000
+ 417 14.97692 0.00000 14.97692 0.00000
+ 418 14.98980 0.00000 14.98980 0.00000
+ 419 15.25752 0.00000 15.25752 0.00000
+ 420 15.25953 0.00000 15.25953 0.00000
+ 421 15.27372 0.00000 15.27372 0.00000
+ 422 15.30500 0.00000 15.30500 0.00000
+ 423 15.34180 0.00000 15.34180 0.00000
+ 424 15.44445 0.00000 15.44445 0.00000
+ 425 15.45528 0.00000 15.45528 0.00000
+ 426 15.50660 0.00000 15.50660 0.00000
+ 427 15.55387 0.00000 15.55387 0.00000
+ 428 15.60119 0.00000 15.60119 0.00000
+ 429 15.64016 0.00000 15.64016 0.00000
+ 430 15.78060 0.00000 15.78060 0.00000
+ 431 15.88948 0.00000 15.88948 0.00000
+ 432 15.96238 0.00000 15.96238 0.00000
+ 433 16.02048 0.00000 16.02048 0.00000
+ 434 16.25536 0.00000 16.25536 0.00000
+ 435 16.29491 0.00000 16.29491 0.00000
+ 436 16.32360 0.00000 16.32360 0.00000
+ 437 16.34830 0.00000 16.34830 0.00000
+ 438 16.40260 0.00000 16.40260 0.00000
+ 439 16.45294 0.00000 16.45294 0.00000
+ 440 16.45989 0.00000 16.45989 0.00000
+ 441 16.56967 0.00000 16.56967 0.00000
+ 442 16.64548 0.00000 16.64548 0.00000
+ 443 16.67653 0.00000 16.67653 0.00000
+ 444 16.69704 0.00000 16.69704 0.00000
+ 445 16.78216 0.00000 16.78216 0.00000
+ 446 16.85788 0.00000 16.85788 0.00000
+ 447 16.87860 0.00000 16.87860 0.00000
+ 448 16.88872 0.00000 16.88872 0.00000
+ 449 16.98371 0.00000 16.98371 0.00000
+ 450 17.04104 0.00000 17.04104 0.00000
+ 451 17.04468 0.00000 17.04468 0.00000
+ 452 17.11631 0.00000 17.11631 0.00000
+ 453 17.12354 0.00000 17.12354 0.00000
+ 454 17.17255 0.00000 17.17255 0.00000
+ 455 17.18921 0.00000 17.18921 0.00000
+ 456 17.25953 0.00000 17.25953 0.00000
+ 457 17.28712 0.00000 17.28712 0.00000
+ 458 17.31813 0.00000 17.31813 0.00000
+ 459 17.53395 0.00000 17.53395 0.00000
+
+Fermi level: 6.57981
+
+Gap: 2.291 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00849 0.00181 0.00266
+ 1 Mg 0.00968 0.03806 -0.00674
+ 2 Mg 0.01072 -0.01609 0.00803
+ 3 Mg -0.01945 0.00921 0.01524
+ 4 Mg -0.00968 -0.03806 0.00674
+ 5 Mg 0.04084 -0.03238 -0.06607
+ 6 Mg 0.00849 -0.00181 -0.00266
+ 7 Mg 0.01374 0.00193 -0.01683
+ 8 Mg 0.06692 0.05059 0.00658
+ 9 Mg 0.01945 -0.00921 -0.01524
+ 10 Mg 0.00473 -0.00820 -0.02577
+ 11 Mg -0.01072 0.01609 -0.00803
+ 12 Mg 0.07548 0.05112 -0.10195
+ 13 Mg 0.02162 0.01265 0.01122
+ 14 Mg 0.03449 -0.06011 0.04407
+ 15 Mg -0.00876 0.01441 -0.01227
+ 16 Mg 0.02130 0.00399 -0.00251
+ 17 Mg -0.00599 -0.00426 0.00533
+ 18 Mg 0.01249 -0.11775 -0.01343
+ 19 Mg 0.00943 -0.01430 0.01189
+ 20 Mg -0.05565 0.01576 -0.09598
+ 21 Mg 0.08881 -0.05940 -0.15472
+ 22 Mg 0.13512 -0.01552 -0.01431
+ 23 Mg -0.00537 0.01699 -0.01098
+ 24 Mg -0.07187 0.13929 -0.08754
+ 25 Mg 0.15746 0.10103 0.01876
+ 26 Mg 0.02007 -0.03303 -0.00969
+ 27 Mg -0.00943 0.01430 -0.01189
+ 28 Mg -0.01249 0.11775 0.01343
+ 29 Mg -0.02130 -0.00399 0.00251
+ 30 Mg 0.00876 -0.01441 0.01227
+ 31 Mg -0.03449 0.06011 -0.04407
+ 32 Mg -0.02001 -0.01588 0.00655
+ 33 Mg -0.15746 -0.10103 -0.01876
+ 34 Mg 0.07187 -0.13929 0.08754
+ 35 Mg -0.13512 0.01552 0.01431
+ 36 Mg -0.08881 0.05940 0.15472
+ 37 Mg 0.05565 -0.01576 0.09598
+ 38 Mg -0.06692 -0.05059 -0.00658
+ 39 Mg -0.01374 -0.00193 0.01683
+ 40 Mg -0.02007 0.03303 0.00969
+ 41 Mg -0.04084 0.03238 0.06607
+ 42 Mg -0.02162 -0.01265 -0.01122
+ 43 Mg -0.07548 -0.05112 0.10195
+ 44 Mg 0.02001 0.01588 -0.00655
+ 45 Mg -0.00473 0.00820 0.02577
+ 46 Mg 0.00599 0.00426 -0.00533
+ 47 Mg 0.00537 -0.01699 0.01098
+ 48 O -0.01598 -0.00552 -0.02142
+ 49 O 0.34434 0.17511 0.04351
+ 50 O 0.04341 -0.01142 0.04107
+ 51 O -0.01673 0.02277 0.02206
+ 52 O 0.04982 0.00842 -0.02750
+ 53 O 0.00000 -0.00000 0.00000
+ 54 O -0.03103 0.04646 0.00881
+ 55 O 0.01673 -0.02277 -0.02206
+ 56 O 0.00448 -0.04668 -0.00198
+ 57 O 0.00298 0.00050 -0.00164
+ 58 O 0.00000 0.00000 -0.00000
+ 59 O -0.01103 -0.05357 0.01441
+ 60 O -0.34434 -0.17511 -0.04351
+ 61 O -0.00796 0.04609 0.00390
+ 62 O -0.00000 0.00000 -0.00000
+ 63 O 0.01598 0.00552 0.02142
+ 64 O 0.02077 0.00351 -0.01146
+ 65 O 0.01103 0.05357 -0.01441
+ 66 O -0.16670 0.32323 -0.20300
+ 67 O -0.01724 -0.03044 0.00526
+ 68 O -0.04341 0.01142 -0.04107
+ 69 O -0.00022 -0.00004 0.00012
+ 70 O 0.03103 -0.04646 -0.00881
+ 71 O -0.02025 -0.02167 -0.04332
+ 72 O -0.02070 0.02403 0.01568
+ 73 O -0.04982 -0.00842 0.02750
+ 74 O 0.00835 0.00422 0.02564
+ 75 O -0.00000 -0.00000 -0.00000
+ 76 O -0.02086 -0.02913 -0.00131
+ 77 O 0.02070 -0.02403 -0.01568
+ 78 O 0.02025 0.02167 0.04332
+ 79 O -0.00298 -0.00050 0.00164
+ 80 O -0.01520 0.01619 -0.05664
+ 81 O 0.00000 0.00000 0.00000
+ 82 O 0.18054 -0.08639 -0.33327
+ 83 O 0.01724 0.03044 -0.00526
+ 84 O 0.16670 -0.32323 0.20300
+ 85 O 0.00000 -0.00000 0.00000
+ 86 O -0.02077 -0.00351 0.01146
+ 87 O -0.18054 0.08639 0.33327
+ 88 O 0.00796 -0.04609 -0.00390
+ 89 O -0.00000 0.00000 0.00000
+ 90 O 0.00022 0.00004 -0.00012
+ 91 O 0.02086 0.02913 0.00131
+ 92 O -0.00448 0.04668 0.00198
+ 93 O -0.00835 -0.00422 -0.02564
+ 94 O 0.01520 -0.01619 0.05664
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MO OMg
+ MgO MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.298966 0.137579 7.818980 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577476 -2.175838 7.116419 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.155887 5.232934 7.820054 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438189 2.905779 7.106882 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858750 0.142215 7.827598 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.715401 0.576357 6.397201 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.580241 -2.171202 7.125037 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.005645 -1.733588 5.696687 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.571503 -1.300975 4.271626 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.000739 5.228714 7.837135 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.585740 5.665761 6.409176 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718437 2.901559 7.123964 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.858606 3.338979 5.690992 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.867437 3.773506 4.273467 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.441020 0.574258 6.408969 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.855659 1.008027 4.983791 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.722221 1.441525 3.559418 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160471 -1.735063 5.700615 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578907 -1.304591 4.272041 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.006110 -0.864427 2.849445 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.577990 5.668133 6.405333 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.070016 6.163220 5.129093 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.576581 6.539002 3.558817 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.304305 3.338651 5.696429 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.789600 3.644915 4.357743 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.000914 4.114393 2.815521 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016434 1.014023 4.980286 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443560 1.445462 3.555134 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858544 1.885626 2.132538 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.159672 -0.860490 2.845161 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.581792 -0.426992 1.420788 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.003569 0.006777 -0.004390 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.163674 6.101409 4.986924 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.719639 6.634758 3.589057 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.070874 7.104236 2.046836 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.295306 4.210150 2.845762 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.788741 4.585931 1.275486 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859265 5.081018 -0.000754 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.008953 1.882011 2.132953 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.443095 2.314623 0.707892 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733368 -0.432988 1.424293 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.152851 0.004679 0.007378 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.163640 6.975645 2.131112 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.577332 7.410172 0.713587 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.867403 4.647742 1.417655 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.304466 5.083390 -0.004597 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.589331 2.316098 0.703964 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.726773 7.410501 0.708150 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.296293 -0.152886 4.625823 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.340483 7.722306 3.920796 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.355157 4.950062 4.586078 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.148837 2.616289 3.917273 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.848221 -0.143376 4.619378 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.797735 7.622997 3.886494 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.882241 8.132862 2.487306 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.294830 8.565672 1.073445 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.633515 4.953202 4.578489 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.034318 2.706595 3.888358 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.690595 3.026845 2.483783 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.149038 3.489267 1.066451 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.858843 0.733921 1.778756 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.869808 1.161210 0.358621 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.684408 8.042556 2.516221 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.881218 8.612699 1.040833 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.715218 6.389700 8.178524 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.636432 5.799089 1.818501 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015117 6.246057 0.356043 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.516460 3.126154 2.518085 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.028861 3.550819 1.139491 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.580133 1.308770 8.189540 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.285672 0.724411 1.785201 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.716288 1.169198 0.357149 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.443492 6.387494 8.187652 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.294768 6.825723 6.754477 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.689864 7.198333 5.265088 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.352241 5.795949 1.826090 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.853740 6.220005 0.443795 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.555974 1.294859 8.140427 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.159683 1.744793 6.765493 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.599943 2.136452 5.363746 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.432358 -0.580174 6.045958 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.881476 6.839634 6.803591 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.430312 7.259884 5.338128 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296391 4.503094 6.048536 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.006042 1.746998 6.756366 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.576104 2.183480 5.331134 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.721162 -0.588163 6.047430 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.864985 4.529146 5.960784 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:35:07 56.322163 -3.54 -0.0000
+iter: 2 20:35:11 56.321948 -4.65 -3.56 -0.0000
+iter: 3 20:35:15 56.322326c -5.64 -3.57 -0.0000
+iter: 4 20:35:20 56.322615c -5.35 -3.69 -0.0000
+iter: 5 20:35:24 56.322678c -6.28 -3.99 -0.0000
+iter: 6 20:35:29 56.322679c -6.94 -4.37c -0.0000
+iter: 7 20:35:33 56.322679c -6.83 -4.52c -0.0000
+iter: 8 20:35:38 56.322686c -7.03 -4.73c -0.0000
+iter: 9 20:35:42 56.322686c -7.87c -5.04c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.850095, -2.490288, 0.777389) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1300.847657
+Potential: +1831.854484
+External: +0.000000
+XC: -485.724047
+Entropy (-ST): -0.000103
+Local: +11.039957
+SIC: +0.000000
+--------------------------
+Free energy: +56.322634
+Extrapolated: +56.322686
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.08369 1.00000 -67.08369 1.00000
+ 1 -67.08322 1.00000 -67.08322 1.00000
+ 2 -67.08319 1.00000 -67.08319 1.00000
+ 3 -67.08315 1.00000 -67.08315 1.00000
+ 4 -67.07769 1.00000 -67.07769 1.00000
+ 5 -67.07761 1.00000 -67.07761 1.00000
+ 6 -66.93817 1.00000 -66.93817 1.00000
+ 7 -66.93629 1.00000 -66.93629 1.00000
+ 8 -66.93557 1.00000 -66.93557 1.00000
+ 9 -66.93513 1.00000 -66.93513 1.00000
+ 10 -66.93377 1.00000 -66.93377 1.00000
+ 11 -66.93320 1.00000 -66.93320 1.00000
+ 12 -66.93315 1.00000 -66.93315 1.00000
+ 13 -66.93264 1.00000 -66.93264 1.00000
+ 14 -66.93185 1.00000 -66.93185 1.00000
+ 15 -66.93146 1.00000 -66.93146 1.00000
+ 16 -66.93134 1.00000 -66.93134 1.00000
+ 17 -66.93092 1.00000 -66.93092 1.00000
+ 18 -66.90796 1.00000 -66.90796 1.00000
+ 19 -66.90684 1.00000 -66.90684 1.00000
+ 20 -66.90611 1.00000 -66.90611 1.00000
+ 21 -66.90559 1.00000 -66.90559 1.00000
+ 22 -66.88799 1.00000 -66.88799 1.00000
+ 23 -66.88744 1.00000 -66.88744 1.00000
+ 24 -66.88689 1.00000 -66.88689 1.00000
+ 25 -66.88680 1.00000 -66.88680 1.00000
+ 26 -66.88604 1.00000 -66.88604 1.00000
+ 27 -66.88524 1.00000 -66.88524 1.00000
+ 28 -66.88446 1.00000 -66.88446 1.00000
+ 29 -66.88386 1.00000 -66.88386 1.00000
+ 30 -66.82402 1.00000 -66.82402 1.00000
+ 31 -66.82359 1.00000 -66.82359 1.00000
+ 32 -66.82310 1.00000 -66.82310 1.00000
+ 33 -66.82310 1.00000 -66.82310 1.00000
+ 34 -66.79063 1.00000 -66.79063 1.00000
+ 35 -66.79041 1.00000 -66.79041 1.00000
+ 36 -66.77806 1.00000 -66.77806 1.00000
+ 37 -66.77782 1.00000 -66.77782 1.00000
+ 38 -66.66991 1.00000 -66.66991 1.00000
+ 39 -66.66933 1.00000 -66.66933 1.00000
+ 40 -66.66859 1.00000 -66.66859 1.00000
+ 41 -66.66857 1.00000 -66.66857 1.00000
+ 42 -66.66796 1.00000 -66.66796 1.00000
+ 43 -66.66778 1.00000 -66.66778 1.00000
+ 44 -66.65045 1.00000 -66.65045 1.00000
+ 45 -66.64976 1.00000 -66.64976 1.00000
+ 46 -66.64889 1.00000 -66.64889 1.00000
+ 47 -66.64851 1.00000 -66.64851 1.00000
+ 48 -33.89251 1.00000 -33.89251 1.00000
+ 49 -33.88380 1.00000 -33.88380 1.00000
+ 50 -33.88357 1.00000 -33.88357 1.00000
+ 51 -33.87976 1.00000 -33.87976 1.00000
+ 52 -33.87905 1.00000 -33.87905 1.00000
+ 53 -33.87608 1.00000 -33.87608 1.00000
+ 54 -33.80263 1.00000 -33.80263 1.00000
+ 55 -33.80106 1.00000 -33.80106 1.00000
+ 56 -33.80017 1.00000 -33.80017 1.00000
+ 57 -33.79387 1.00000 -33.79387 1.00000
+ 58 -33.79323 1.00000 -33.79323 1.00000
+ 59 -33.79272 1.00000 -33.79272 1.00000
+ 60 -33.79217 1.00000 -33.79217 1.00000
+ 61 -33.78881 1.00000 -33.78881 1.00000
+ 62 -33.78563 1.00000 -33.78563 1.00000
+ 63 -33.78378 1.00000 -33.78378 1.00000
+ 64 -33.78190 1.00000 -33.78190 1.00000
+ 65 -33.77954 1.00000 -33.77954 1.00000
+ 66 -33.71086 1.00000 -33.71086 1.00000
+ 67 -33.69763 1.00000 -33.69763 1.00000
+ 68 -33.69750 1.00000 -33.69750 1.00000
+ 69 -33.69666 1.00000 -33.69666 1.00000
+ 70 -33.69517 1.00000 -33.69517 1.00000
+ 71 -33.69473 1.00000 -33.69473 1.00000
+ 72 -33.69374 1.00000 -33.69374 1.00000
+ 73 -33.69284 1.00000 -33.69284 1.00000
+ 74 -33.68759 1.00000 -33.68759 1.00000
+ 75 -33.68724 1.00000 -33.68724 1.00000
+ 76 -33.68646 1.00000 -33.68646 1.00000
+ 77 -33.68515 1.00000 -33.68515 1.00000
+ 78 -33.68480 1.00000 -33.68480 1.00000
+ 79 -33.68403 1.00000 -33.68403 1.00000
+ 80 -33.67533 1.00000 -33.67533 1.00000
+ 81 -33.67504 1.00000 -33.67504 1.00000
+ 82 -33.67353 1.00000 -33.67353 1.00000
+ 83 -33.67260 1.00000 -33.67260 1.00000
+ 84 -33.67233 1.00000 -33.67233 1.00000
+ 85 -33.66686 1.00000 -33.66686 1.00000
+ 86 -33.66598 1.00000 -33.66598 1.00000
+ 87 -33.66567 1.00000 -33.66567 1.00000
+ 88 -33.66538 1.00000 -33.66538 1.00000
+ 89 -33.66489 1.00000 -33.66489 1.00000
+ 90 -33.66387 1.00000 -33.66387 1.00000
+ 91 -33.66251 1.00000 -33.66251 1.00000
+ 92 -33.66100 1.00000 -33.66100 1.00000
+ 93 -33.65914 1.00000 -33.65914 1.00000
+ 94 -33.65852 1.00000 -33.65852 1.00000
+ 95 -33.65778 1.00000 -33.65778 1.00000
+ 96 -33.65735 1.00000 -33.65735 1.00000
+ 97 -33.65689 1.00000 -33.65689 1.00000
+ 98 -33.65630 1.00000 -33.65630 1.00000
+ 99 -33.65525 1.00000 -33.65525 1.00000
+ 100 -33.65444 1.00000 -33.65444 1.00000
+ 101 -33.65389 1.00000 -33.65389 1.00000
+ 102 -33.65278 1.00000 -33.65278 1.00000
+ 103 -33.65112 1.00000 -33.65112 1.00000
+ 104 -33.65086 1.00000 -33.65086 1.00000
+ 105 -33.64804 1.00000 -33.64804 1.00000
+ 106 -33.64662 1.00000 -33.64662 1.00000
+ 107 -33.64659 1.00000 -33.64659 1.00000
+ 108 -33.64534 1.00000 -33.64534 1.00000
+ 109 -33.64321 1.00000 -33.64321 1.00000
+ 110 -33.64271 1.00000 -33.64271 1.00000
+ 111 -33.64217 1.00000 -33.64217 1.00000
+ 112 -33.64114 1.00000 -33.64114 1.00000
+ 113 -33.63882 1.00000 -33.63882 1.00000
+ 114 -33.63720 1.00000 -33.63720 1.00000
+ 115 -33.63368 1.00000 -33.63368 1.00000
+ 116 -33.63243 1.00000 -33.63243 1.00000
+ 117 -33.63126 1.00000 -33.63126 1.00000
+ 118 -33.63095 1.00000 -33.63095 1.00000
+ 119 -33.63005 1.00000 -33.63005 1.00000
+ 120 -33.62802 1.00000 -33.62802 1.00000
+ 121 -33.62365 1.00000 -33.62365 1.00000
+ 122 -33.62253 1.00000 -33.62253 1.00000
+ 123 -33.62171 1.00000 -33.62171 1.00000
+ 124 -33.62036 1.00000 -33.62036 1.00000
+ 125 -33.61700 1.00000 -33.61700 1.00000
+ 126 -33.61479 1.00000 -33.61479 1.00000
+ 127 -33.61474 1.00000 -33.61474 1.00000
+ 128 -33.61372 1.00000 -33.61372 1.00000
+ 129 -33.61297 1.00000 -33.61297 1.00000
+ 130 -33.61255 1.00000 -33.61255 1.00000
+ 131 -33.61222 1.00000 -33.61222 1.00000
+ 132 -33.60848 1.00000 -33.60848 1.00000
+ 133 -33.60647 1.00000 -33.60647 1.00000
+ 134 -33.60626 1.00000 -33.60626 1.00000
+ 135 -33.60508 1.00000 -33.60508 1.00000
+ 136 -33.60226 1.00000 -33.60226 1.00000
+ 137 -33.60133 1.00000 -33.60133 1.00000
+ 138 -33.56270 1.00000 -33.56270 1.00000
+ 139 -33.56185 1.00000 -33.56185 1.00000
+ 140 -33.56166 1.00000 -33.56166 1.00000
+ 141 -33.56069 1.00000 -33.56069 1.00000
+ 142 -33.56021 1.00000 -33.56021 1.00000
+ 143 -33.55990 1.00000 -33.55990 1.00000
+ 144 -33.55845 1.00000 -33.55845 1.00000
+ 145 -33.55804 1.00000 -33.55804 1.00000
+ 146 -33.54743 1.00000 -33.54743 1.00000
+ 147 -33.54729 1.00000 -33.54729 1.00000
+ 148 -33.54688 1.00000 -33.54688 1.00000
+ 149 -33.54635 1.00000 -33.54635 1.00000
+ 150 -33.53051 1.00000 -33.53051 1.00000
+ 151 -33.52951 1.00000 -33.52951 1.00000
+ 152 -33.52790 1.00000 -33.52790 1.00000
+ 153 -33.52758 1.00000 -33.52758 1.00000
+ 154 -33.51831 1.00000 -33.51831 1.00000
+ 155 -33.51720 1.00000 -33.51720 1.00000
+ 156 -33.51533 1.00000 -33.51533 1.00000
+ 157 -33.51518 1.00000 -33.51518 1.00000
+ 158 -33.51515 1.00000 -33.51515 1.00000
+ 159 -33.51448 1.00000 -33.51448 1.00000
+ 160 -33.50199 1.00000 -33.50199 1.00000
+ 161 -33.50126 1.00000 -33.50126 1.00000
+ 162 -33.42585 1.00000 -33.42585 1.00000
+ 163 -33.42520 1.00000 -33.42520 1.00000
+ 164 -33.42255 1.00000 -33.42255 1.00000
+ 165 -33.41664 1.00000 -33.41664 1.00000
+ 166 -33.41053 1.00000 -33.41053 1.00000
+ 167 -33.40893 1.00000 -33.40893 1.00000
+ 168 -33.40683 1.00000 -33.40683 1.00000
+ 169 -33.40671 1.00000 -33.40671 1.00000
+ 170 -33.40534 1.00000 -33.40534 1.00000
+ 171 -33.40509 1.00000 -33.40509 1.00000
+ 172 -33.40390 1.00000 -33.40390 1.00000
+ 173 -33.40382 1.00000 -33.40382 1.00000
+ 174 -33.40279 1.00000 -33.40279 1.00000
+ 175 -33.40261 1.00000 -33.40261 1.00000
+ 176 -33.39984 1.00000 -33.39984 1.00000
+ 177 -33.39974 1.00000 -33.39974 1.00000
+ 178 -33.39881 1.00000 -33.39881 1.00000
+ 179 -33.39496 1.00000 -33.39496 1.00000
+ 180 -33.39399 1.00000 -33.39399 1.00000
+ 181 -33.39227 1.00000 -33.39227 1.00000
+ 182 -33.38308 1.00000 -33.38308 1.00000
+ 183 -33.38160 1.00000 -33.38160 1.00000
+ 184 -33.37908 1.00000 -33.37908 1.00000
+ 185 -33.37817 1.00000 -33.37817 1.00000
+ 186 -33.37667 1.00000 -33.37667 1.00000
+ 187 -33.37528 1.00000 -33.37528 1.00000
+ 188 -33.37307 1.00000 -33.37307 1.00000
+ 189 -33.37104 1.00000 -33.37104 1.00000
+ 190 -33.37032 1.00000 -33.37032 1.00000
+ 191 -33.36753 1.00000 -33.36753 1.00000
+ 192 -14.46699 1.00000 -14.46699 1.00000
+ 193 -14.04625 1.00000 -14.04625 1.00000
+ 194 -13.99849 1.00000 -13.99849 1.00000
+ 195 -13.99021 1.00000 -13.99021 1.00000
+ 196 -13.96210 1.00000 -13.96210 1.00000
+ 197 -13.91559 1.00000 -13.91559 1.00000
+ 198 -13.88669 1.00000 -13.88669 1.00000
+ 199 -13.87744 1.00000 -13.87744 1.00000
+ 200 -13.84354 1.00000 -13.84354 1.00000
+ 201 -13.80120 1.00000 -13.80120 1.00000
+ 202 -13.78919 1.00000 -13.78919 1.00000
+ 203 -13.76427 1.00000 -13.76427 1.00000
+ 204 -13.73105 1.00000 -13.73105 1.00000
+ 205 -13.68130 1.00000 -13.68130 1.00000
+ 206 -13.64346 1.00000 -13.64346 1.00000
+ 207 -13.60625 1.00000 -13.60625 1.00000
+ 208 -13.58242 1.00000 -13.58242 1.00000
+ 209 -13.56728 1.00000 -13.56728 1.00000
+ 210 -13.52361 1.00000 -13.52361 1.00000
+ 211 -13.50972 1.00000 -13.50972 1.00000
+ 212 -13.49374 1.00000 -13.49374 1.00000
+ 213 -13.48091 1.00000 -13.48091 1.00000
+ 214 -13.45936 1.00000 -13.45936 1.00000
+ 215 -13.45588 1.00000 -13.45588 1.00000
+ 216 -13.44685 1.00000 -13.44685 1.00000
+ 217 -13.44644 1.00000 -13.44644 1.00000
+ 218 -13.44230 1.00000 -13.44230 1.00000
+ 219 -13.43235 1.00000 -13.43235 1.00000
+ 220 -13.42521 1.00000 -13.42521 1.00000
+ 221 -13.34878 1.00000 -13.34878 1.00000
+ 222 -13.34784 1.00000 -13.34784 1.00000
+ 223 -13.33471 1.00000 -13.33471 1.00000
+ 224 -13.32227 1.00000 -13.32227 1.00000
+ 225 -13.30546 1.00000 -13.30546 1.00000
+ 226 -13.28994 1.00000 -13.28994 1.00000
+ 227 -13.28519 1.00000 -13.28519 1.00000
+ 228 -13.25963 1.00000 -13.25963 1.00000
+ 229 -13.25788 1.00000 -13.25788 1.00000
+ 230 -13.24780 1.00000 -13.24780 1.00000
+ 231 -13.24095 1.00000 -13.24095 1.00000
+ 232 -13.23873 1.00000 -13.23873 1.00000
+ 233 -13.22973 1.00000 -13.22973 1.00000
+ 234 -13.21382 1.00000 -13.21382 1.00000
+ 235 -13.17950 1.00000 -13.17950 1.00000
+ 236 -13.15657 1.00000 -13.15657 1.00000
+ 237 -13.13502 1.00000 -13.13502 1.00000
+ 238 -13.09897 1.00000 -13.09897 1.00000
+ 239 0.34837 1.00000 0.34837 1.00000
+ 240 0.35331 1.00000 0.35331 1.00000
+ 241 0.35435 1.00000 0.35435 1.00000
+ 242 0.38016 1.00000 0.38016 1.00000
+ 243 0.81321 1.00000 0.81321 1.00000
+ 244 0.81650 1.00000 0.81650 1.00000
+ 245 0.81929 1.00000 0.81929 1.00000
+ 246 1.08981 1.00000 1.08981 1.00000
+ 247 1.19372 1.00000 1.19372 1.00000
+ 248 1.19718 1.00000 1.19718 1.00000
+ 249 1.30890 1.00000 1.30890 1.00000
+ 250 1.31419 1.00000 1.31419 1.00000
+ 251 1.31921 1.00000 1.31921 1.00000
+ 252 1.39314 1.00000 1.39314 1.00000
+ 253 1.42423 1.00000 1.42423 1.00000
+ 254 1.42521 1.00000 1.42521 1.00000
+ 255 1.47868 1.00000 1.47868 1.00000
+ 256 1.50049 1.00000 1.50049 1.00000
+ 257 1.51095 1.00000 1.51095 1.00000
+ 258 1.52336 1.00000 1.52336 1.00000
+ 259 1.53694 1.00000 1.53694 1.00000
+ 260 1.54426 1.00000 1.54426 1.00000
+ 261 1.54693 1.00000 1.54693 1.00000
+ 262 1.55160 1.00000 1.55160 1.00000
+ 263 1.57163 1.00000 1.57163 1.00000
+ 264 1.60536 1.00000 1.60536 1.00000
+ 265 1.65560 1.00000 1.65560 1.00000
+ 266 1.66320 1.00000 1.66320 1.00000
+ 267 1.66977 1.00000 1.66977 1.00000
+ 268 1.68721 1.00000 1.68721 1.00000
+ 269 1.71272 1.00000 1.71272 1.00000
+ 270 1.80234 1.00000 1.80234 1.00000
+ 271 1.82498 1.00000 1.82498 1.00000
+ 272 1.92238 1.00000 1.92238 1.00000
+ 273 1.95832 1.00000 1.95832 1.00000
+ 274 1.98156 1.00000 1.98156 1.00000
+ 275 2.06797 1.00000 2.06797 1.00000
+ 276 2.08919 1.00000 2.08919 1.00000
+ 277 2.10601 1.00000 2.10601 1.00000
+ 278 2.18230 1.00000 2.18230 1.00000
+ 279 2.26489 1.00000 2.26489 1.00000
+ 280 2.31840 1.00000 2.31840 1.00000
+ 281 2.36045 1.00000 2.36045 1.00000
+ 282 2.41594 1.00000 2.41594 1.00000
+ 283 2.42487 1.00000 2.42487 1.00000
+ 284 2.43560 1.00000 2.43560 1.00000
+ 285 2.47420 1.00000 2.47420 1.00000
+ 286 2.49086 1.00000 2.49086 1.00000
+ 287 2.51952 1.00000 2.51952 1.00000
+ 288 2.59799 1.00000 2.59799 1.00000
+ 289 2.61546 1.00000 2.61546 1.00000
+ 290 2.66434 1.00000 2.66434 1.00000
+ 291 2.70473 1.00000 2.70473 1.00000
+ 292 2.72197 1.00000 2.72197 1.00000
+ 293 2.73928 1.00000 2.73928 1.00000
+ 294 2.75534 1.00000 2.75534 1.00000
+ 295 2.89027 1.00000 2.89027 1.00000
+ 296 2.93743 1.00000 2.93743 1.00000
+ 297 2.95869 1.00000 2.95869 1.00000
+ 298 3.06416 1.00000 3.06416 1.00000
+ 299 3.15166 1.00000 3.15166 1.00000
+ 300 3.18700 1.00000 3.18700 1.00000
+ 301 3.27530 1.00000 3.27530 1.00000
+ 302 3.28058 1.00000 3.28058 1.00000
+ 303 3.30735 1.00000 3.30735 1.00000
+ 304 3.31454 1.00000 3.31454 1.00000
+ 305 3.42055 1.00000 3.42055 1.00000
+ 306 3.52184 1.00000 3.52184 1.00000
+ 307 3.57527 1.00000 3.57527 1.00000
+ 308 3.63421 1.00000 3.63421 1.00000
+ 309 3.63693 1.00000 3.63693 1.00000
+ 310 3.97304 1.00000 3.97304 1.00000
+ 311 4.00678 1.00000 4.00678 1.00000
+ 312 4.01684 1.00000 4.01684 1.00000
+ 313 4.02124 1.00000 4.02124 1.00000
+ 314 4.05614 1.00000 4.05614 1.00000
+ 315 4.05932 1.00000 4.05932 1.00000
+ 316 4.06803 1.00000 4.06803 1.00000
+ 317 4.06910 1.00000 4.06910 1.00000
+ 318 4.07271 1.00000 4.07271 1.00000
+ 319 4.10157 1.00000 4.10157 1.00000
+ 320 4.11276 1.00000 4.11276 1.00000
+ 321 4.16757 1.00000 4.16757 1.00000
+ 322 4.17404 1.00000 4.17404 1.00000
+ 323 4.17968 1.00000 4.17968 1.00000
+ 324 4.22935 1.00000 4.22935 1.00000
+ 325 4.23408 1.00000 4.23408 1.00000
+ 326 4.25858 1.00000 4.25858 1.00000
+ 327 4.26174 1.00000 4.26174 1.00000
+ 328 4.27279 1.00000 4.27279 1.00000
+ 329 4.27731 1.00000 4.27731 1.00000
+ 330 4.28629 1.00000 4.28629 1.00000
+ 331 4.30185 1.00000 4.30185 1.00000
+ 332 4.30510 1.00000 4.30510 1.00000
+ 333 4.31575 1.00000 4.31575 1.00000
+ 334 4.32129 1.00000 4.32129 1.00000
+ 335 4.33328 1.00000 4.33328 1.00000
+ 336 4.34211 1.00000 4.34211 1.00000
+ 337 4.35327 1.00000 4.35327 1.00000
+ 338 4.40881 1.00000 4.40881 1.00000
+ 339 4.41360 1.00000 4.41360 1.00000
+ 340 4.45241 1.00000 4.45241 1.00000
+ 341 4.45421 1.00000 4.45421 1.00000
+ 342 4.47886 1.00000 4.47886 1.00000
+ 343 4.52237 1.00000 4.52237 1.00000
+ 344 4.54753 1.00000 4.54753 1.00000
+ 345 4.56597 1.00000 4.56597 1.00000
+ 346 4.57340 1.00000 4.57340 1.00000
+ 347 4.58341 1.00000 4.58341 1.00000
+ 348 4.60172 1.00000 4.60172 1.00000
+ 349 4.61628 1.00000 4.61628 1.00000
+ 350 4.64101 1.00000 4.64101 1.00000
+ 351 4.66037 1.00000 4.66037 1.00000
+ 352 4.67383 1.00000 4.67383 1.00000
+ 353 4.69098 1.00000 4.69098 1.00000
+ 354 4.69533 1.00000 4.69533 1.00000
+ 355 4.70009 1.00000 4.70009 1.00000
+ 356 4.73778 1.00000 4.73778 1.00000
+ 357 4.74903 1.00000 4.74903 1.00000
+ 358 4.77843 1.00000 4.77843 1.00000
+ 359 4.80997 1.00000 4.80997 1.00000
+ 360 4.83425 1.00000 4.83425 1.00000
+ 361 4.83452 1.00000 4.83452 1.00000
+ 362 4.83700 1.00000 4.83700 1.00000
+ 363 4.85067 1.00000 4.85067 1.00000
+ 364 4.85932 1.00000 4.85932 1.00000
+ 365 4.87218 1.00000 4.87218 1.00000
+ 366 4.96310 1.00000 4.96310 1.00000
+ 367 4.98769 1.00000 4.98769 1.00000
+ 368 5.00242 1.00000 5.00242 1.00000
+ 369 5.06952 1.00000 5.06952 1.00000
+ 370 5.07069 1.00000 5.07069 1.00000
+ 371 5.11420 1.00000 5.11420 1.00000
+ 372 5.12697 1.00000 5.12697 1.00000
+ 373 5.16403 1.00000 5.16403 1.00000
+ 374 5.16596 1.00000 5.16596 1.00000
+ 375 5.25171 1.00000 5.25171 1.00000
+ 376 5.33102 1.00000 5.33102 1.00000
+ 377 5.33726 1.00000 5.33726 1.00000
+ 378 5.33858 1.00000 5.33858 1.00000
+ 379 5.38352 0.99999 5.38352 0.99999
+ 380 7.67775 0.00002 7.67775 0.00002
+ 381 9.50454 0.00000 9.50454 0.00000
+ 382 11.46893 0.00000 11.46893 0.00000
+ 383 11.75387 0.00000 11.75387 0.00000
+ 384 11.85112 0.00000 11.85112 0.00000
+ 385 11.97664 0.00000 11.97664 0.00000
+ 386 12.37113 0.00000 12.37113 0.00000
+ 387 12.42395 0.00000 12.42395 0.00000
+ 388 12.44705 0.00000 12.44705 0.00000
+ 389 12.46823 0.00000 12.46823 0.00000
+ 390 12.54584 0.00000 12.54584 0.00000
+ 391 12.56085 0.00000 12.56085 0.00000
+ 392 12.56164 0.00000 12.56164 0.00000
+ 393 12.59188 0.00000 12.59188 0.00000
+ 394 12.88994 0.00000 12.88994 0.00000
+ 395 13.12640 0.00000 13.12640 0.00000
+ 396 13.19835 0.00000 13.19835 0.00000
+ 397 13.26727 0.00000 13.26727 0.00000
+ 398 13.44389 0.00000 13.44389 0.00000
+ 399 13.58443 0.00000 13.58443 0.00000
+ 400 13.88353 0.00000 13.88353 0.00000
+ 401 13.99438 0.00000 13.99438 0.00000
+ 402 14.02344 0.00000 14.02344 0.00000
+ 403 14.07828 0.00000 14.07828 0.00000
+ 404 14.12345 0.00000 14.12345 0.00000
+ 405 14.16511 0.00000 14.16511 0.00000
+ 406 14.19078 0.00000 14.19078 0.00000
+ 407 14.32667 0.00000 14.32667 0.00000
+ 408 14.47731 0.00000 14.47731 0.00000
+ 409 14.48556 0.00000 14.48556 0.00000
+ 410 14.52198 0.00000 14.52198 0.00000
+ 411 14.57016 0.00000 14.57016 0.00000
+ 412 14.70863 0.00000 14.70863 0.00000
+ 413 14.76998 0.00000 14.76998 0.00000
+ 414 14.80458 0.00000 14.80458 0.00000
+ 415 14.83752 0.00000 14.83752 0.00000
+ 416 14.97217 0.00000 14.97217 0.00000
+ 417 14.98296 0.00000 14.98296 0.00000
+ 418 15.00077 0.00000 15.00077 0.00000
+ 419 15.24111 0.00000 15.24111 0.00000
+ 420 15.24167 0.00000 15.24167 0.00000
+ 421 15.25330 0.00000 15.25330 0.00000
+ 422 15.30080 0.00000 15.30080 0.00000
+ 423 15.34478 0.00000 15.34478 0.00000
+ 424 15.42182 0.00000 15.42182 0.00000
+ 425 15.45049 0.00000 15.45049 0.00000
+ 426 15.49923 0.00000 15.49923 0.00000
+ 427 15.56594 0.00000 15.56594 0.00000
+ 428 15.60964 0.00000 15.60964 0.00000
+ 429 15.66540 0.00000 15.66540 0.00000
+ 430 15.78456 0.00000 15.78456 0.00000
+ 431 15.89634 0.00000 15.89634 0.00000
+ 432 15.96247 0.00000 15.96247 0.00000
+ 433 16.01640 0.00000 16.01640 0.00000
+ 434 16.24396 0.00000 16.24396 0.00000
+ 435 16.28975 0.00000 16.28975 0.00000
+ 436 16.32209 0.00000 16.32209 0.00000
+ 437 16.34123 0.00000 16.34123 0.00000
+ 438 16.40254 0.00000 16.40254 0.00000
+ 439 16.43045 0.00000 16.43045 0.00000
+ 440 16.47159 0.00000 16.47159 0.00000
+ 441 16.56124 0.00000 16.56124 0.00000
+ 442 16.63737 0.00000 16.63737 0.00000
+ 443 16.67598 0.00000 16.67598 0.00000
+ 444 16.68583 0.00000 16.68583 0.00000
+ 445 16.76564 0.00000 16.76564 0.00000
+ 446 16.82778 0.00000 16.82778 0.00000
+ 447 16.84594 0.00000 16.84594 0.00000
+ 448 16.87743 0.00000 16.87743 0.00000
+ 449 16.99943 0.00000 16.99943 0.00000
+ 450 17.03426 0.00000 17.03426 0.00000
+ 451 17.03836 0.00000 17.03836 0.00000
+ 452 17.11710 0.00000 17.11710 0.00000
+ 453 17.14741 0.00000 17.14741 0.00000
+ 454 17.16880 0.00000 17.16880 0.00000
+ 455 17.19202 0.00000 17.19202 0.00000
+ 456 17.24653 0.00000 17.24653 0.00000
+ 457 17.27402 0.00000 17.27402 0.00000
+ 458 17.32110 0.00000 17.32110 0.00000
+ 459 17.52556 0.00000 17.52556 0.00000
+
+Fermi level: 6.59585
+
+Gap: 2.294 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.04484 -0.00267 -0.05327
+ 1 Mg 0.01169 0.04359 -0.00963
+ 2 Mg -0.02441 0.04597 -0.00362
+ 3 Mg 0.01343 -0.03270 -0.02623
+ 4 Mg -0.01169 -0.04359 0.00963
+ 5 Mg 0.04308 -0.03513 -0.06561
+ 6 Mg -0.04484 0.00267 0.05327
+ 7 Mg -0.00043 -0.00071 0.05870
+ 8 Mg 0.06696 0.05373 0.00486
+ 9 Mg -0.01343 0.03270 0.02623
+ 10 Mg -0.00316 0.02883 0.03154
+ 11 Mg 0.02441 -0.04597 0.00362
+ 12 Mg 0.02410 -0.01512 -0.02090
+ 13 Mg -0.02038 -0.03281 -0.01854
+ 14 Mg 0.03793 -0.06293 0.04944
+ 15 Mg 0.04666 -0.01673 0.03255
+ 16 Mg -0.04901 -0.00764 -0.03141
+ 17 Mg 0.06585 0.02138 -0.00784
+ 18 Mg 0.01554 -0.01317 0.02412
+ 19 Mg -0.00786 0.02329 -0.05396
+ 20 Mg 0.00051 0.02733 0.00929
+ 21 Mg 0.08029 -0.05622 -0.13348
+ 22 Mg 0.02553 0.02351 -0.00650
+ 23 Mg 0.00245 -0.04968 0.01574
+ 24 Mg -0.05992 0.12154 -0.07134
+ 25 Mg 0.13642 0.09285 0.01384
+ 26 Mg 0.02487 -0.03741 -0.01056
+ 27 Mg 0.00786 -0.02329 0.05396
+ 28 Mg -0.01554 0.01317 -0.02412
+ 29 Mg 0.04901 0.00764 0.03141
+ 30 Mg -0.04666 0.01673 -0.03255
+ 31 Mg -0.03793 0.06293 -0.04944
+ 32 Mg 0.02014 0.03837 0.00769
+ 33 Mg -0.13642 -0.09285 -0.01384
+ 34 Mg 0.05992 -0.12154 0.07134
+ 35 Mg -0.02553 -0.02351 0.00650
+ 36 Mg -0.08029 0.05622 0.13348
+ 37 Mg -0.00051 -0.02733 -0.00929
+ 38 Mg -0.06696 -0.05373 -0.00486
+ 39 Mg 0.00043 0.00071 -0.05870
+ 40 Mg -0.02487 0.03741 0.01056
+ 41 Mg -0.04308 0.03513 0.06561
+ 42 Mg 0.02038 0.03281 0.01854
+ 43 Mg -0.02410 0.01512 0.02090
+ 44 Mg -0.02014 -0.03837 -0.00769
+ 45 Mg 0.00316 -0.02883 -0.03154
+ 46 Mg -0.06585 -0.02138 0.00784
+ 47 Mg -0.00245 0.04968 -0.01574
+ 48 O -0.04677 -0.03709 -0.04292
+ 49 O 0.24718 0.10375 0.01675
+ 50 O 0.05204 -0.00779 0.03713
+ 51 O -0.04252 0.05875 0.00949
+ 52 O 0.07271 0.01229 -0.04014
+ 53 O -0.00000 0.00000 -0.00000
+ 54 O -0.03420 0.05515 0.01387
+ 55 O 0.04252 -0.05875 -0.00949
+ 56 O -0.02922 -0.08102 -0.00010
+ 57 O -0.00005 -0.00001 0.00003
+ 58 O -0.00000 0.00000 0.00000
+ 59 O -0.01460 -0.06340 0.01307
+ 60 O -0.24718 -0.10375 -0.01675
+ 61 O -0.03507 0.07015 0.03559
+ 62 O 0.00000 0.00000 0.00000
+ 63 O 0.04677 0.03709 0.04292
+ 64 O 0.04023 0.00680 -0.02221
+ 65 O 0.01460 0.06340 -0.01307
+ 66 O -0.11484 0.23079 -0.13737
+ 67 O -0.01589 -0.04988 -0.03206
+ 68 O -0.05204 0.00779 -0.03713
+ 69 O -0.00206 -0.00035 0.00114
+ 70 O 0.03420 -0.05515 -0.01387
+ 71 O -0.02102 -0.03404 -0.04850
+ 72 O 0.00596 0.04820 0.03755
+ 73 O -0.07271 -0.01229 0.04014
+ 74 O 0.00275 0.02965 0.06722
+ 75 O 0.00000 0.00000 0.00000
+ 76 O -0.01422 -0.06834 0.02184
+ 77 O -0.00596 -0.04820 -0.03755
+ 78 O 0.02102 0.03404 0.04850
+ 79 O 0.00005 0.00001 -0.00003
+ 80 O -0.00670 0.01545 -0.06216
+ 81 O 0.00000 -0.00000 0.00000
+ 82 O 0.13602 -0.03898 -0.22830
+ 83 O 0.01589 0.04988 0.03206
+ 84 O 0.11484 -0.23079 0.13737
+ 85 O 0.00000 0.00000 -0.00000
+ 86 O -0.04023 -0.00680 0.02221
+ 87 O -0.13602 0.03898 0.22830
+ 88 O 0.03507 -0.07015 -0.03559
+ 89 O 0.00000 0.00000 -0.00000
+ 90 O 0.00206 0.00035 -0.00114
+ 91 O 0.01422 0.06834 -0.02184
+ 92 O 0.02922 0.08102 0.00010
+ 93 O -0.00275 -0.02965 -0.06722
+ 94 O 0.00670 -0.01545 0.06216
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.299386 0.137652 7.819163 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.577064 -2.174477 7.116203 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.155393 5.232113 7.820153 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438943 2.906483 7.107343 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.858339 0.140854 7.827814 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.713400 0.575106 6.393897 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.580661 -2.171275 7.124855 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.005137 -1.733454 5.695788 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.568083 -1.298809 4.271938 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.001492 5.228009 7.836675 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.585716 5.665125 6.408138 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.717943 2.902380 7.123864 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.855490 3.341229 5.686732 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.868148 3.774266 4.274099 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.442648 0.571419 6.411049 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.855153 1.008496 4.983115 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.721189 1.441652 3.559467 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.160129 -1.735266 5.700853 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579341 -1.309441 4.271343 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005683 -0.864910 2.850165 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.575661 5.668711 6.401290 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.069336 6.163329 5.128838 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.570925 6.538235 3.558234 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.304261 3.339548 5.696081 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.789541 3.645236 4.357736 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.000335 4.114497 2.815082 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017164 1.012855 4.979872 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443134 1.445945 3.554414 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858109 1.890476 2.133236 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.158640 -0.860617 2.845112 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.582297 -0.427461 1.421464 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.005197 0.009616 -0.006470 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.163095 6.100479 4.987199 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.719061 6.634654 3.589497 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.070816 7.103916 2.046843 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.289650 4.210916 2.846345 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.788062 4.585822 1.275741 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.856935 5.080440 0.003289 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.005534 1.879844 2.132641 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442588 2.314489 0.708791 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.732639 -0.431819 1.424707 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.150850 0.005929 0.010682 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.162929 6.974885 2.130480 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.574215 7.407922 0.717847 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.867982 4.648672 1.417380 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.304441 5.084027 -0.003559 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.589674 2.316301 0.703726 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.726816 7.409604 0.708498 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.295711 -0.153628 4.625038 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.356223 7.730421 3.922858 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.353811 4.949999 4.586434 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.147748 2.617152 3.918285 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.845508 -0.142917 4.617881 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.796574 7.622174 3.885886 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.883329 8.131999 2.486294 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.294781 8.563720 1.073752 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.630091 4.953781 4.576599 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.035193 2.707763 3.887842 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.674854 3.018730 2.481721 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.148263 3.491080 1.066597 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.858260 0.734664 1.779541 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.870401 1.161310 0.358294 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.683532 8.041388 2.516737 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.888922 8.627628 1.031447 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.714279 6.388589 8.178444 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.635086 5.799153 1.818145 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015128 6.246059 0.356037 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.515300 3.126977 2.518693 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.029068 3.552178 1.140282 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.579449 1.309605 8.190517 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.282958 0.723952 1.786698 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.716459 1.169871 0.358161 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.444655 6.386251 8.187884 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.295453 6.824888 6.753500 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.689658 7.196973 5.264297 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.348817 5.795370 1.827980 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.852756 6.219675 0.444726 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.547754 1.290794 8.125137 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.160623 1.745903 6.765574 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.607648 2.121523 5.373132 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.432950 -0.580275 6.046285 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.889696 6.843699 6.818881 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.429538 7.258071 5.337982 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296402 4.503092 6.048542 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.007205 1.748242 6.756134 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.576056 2.185432 5.330826 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.720992 -0.588835 6.046418 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.865969 4.529477 5.959853 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:35:50 56.300073 -3.50 +0.0000
+iter: 2 20:35:55 56.299846 -4.64 -3.55 +0.0000
+iter: 3 20:35:59 56.300244c -5.66 -3.57 +0.0000
+iter: 4 20:36:04 56.300547c -5.34 -3.68 +0.0000
+iter: 5 20:36:08 56.300626c -6.34 -3.97 +0.0000
+iter: 6 20:36:13 56.300627c -6.68 -4.34c +0.0000
+iter: 7 20:36:17 56.300623c -6.81 -4.55c +0.0000
+iter: 8 20:36:21 56.300635c -6.82 -4.63c +0.0000
+iter: 9 20:36:26 56.300634c -8.15c -5.05c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.518763, -2.393838, 0.206738) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, -0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1301.026953
+Potential: +1832.013305
+External: +0.000000
+XC: -485.640349
+Entropy (-ST): -0.000116
+Local: +10.954689
+SIC: +0.000000
+--------------------------
+Free energy: +56.300576
+Extrapolated: +56.300634
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.13335 1.00000 -67.13335 1.00000
+ 1 -67.13287 1.00000 -67.13287 1.00000
+ 2 -67.13283 1.00000 -67.13283 1.00000
+ 3 -67.13280 1.00000 -67.13280 1.00000
+ 4 -67.12956 1.00000 -67.12956 1.00000
+ 5 -67.12949 1.00000 -67.12949 1.00000
+ 6 -66.92967 1.00000 -66.92967 1.00000
+ 7 -66.92790 1.00000 -66.92790 1.00000
+ 8 -66.92721 1.00000 -66.92721 1.00000
+ 9 -66.92674 1.00000 -66.92674 1.00000
+ 10 -66.92525 1.00000 -66.92525 1.00000
+ 11 -66.92445 1.00000 -66.92445 1.00000
+ 12 -66.92337 1.00000 -66.92337 1.00000
+ 13 -66.92326 1.00000 -66.92326 1.00000
+ 14 -66.92294 1.00000 -66.92294 1.00000
+ 15 -66.92275 1.00000 -66.92275 1.00000
+ 16 -66.92266 1.00000 -66.92266 1.00000
+ 17 -66.92231 1.00000 -66.92231 1.00000
+ 18 -66.90293 1.00000 -66.90293 1.00000
+ 19 -66.90175 1.00000 -66.90175 1.00000
+ 20 -66.90100 1.00000 -66.90100 1.00000
+ 21 -66.90046 1.00000 -66.90046 1.00000
+ 22 -66.88986 1.00000 -66.88986 1.00000
+ 23 -66.88882 1.00000 -66.88882 1.00000
+ 24 -66.88844 1.00000 -66.88844 1.00000
+ 25 -66.88840 1.00000 -66.88840 1.00000
+ 26 -66.88820 1.00000 -66.88820 1.00000
+ 27 -66.88796 1.00000 -66.88796 1.00000
+ 28 -66.88744 1.00000 -66.88744 1.00000
+ 29 -66.88689 1.00000 -66.88689 1.00000
+ 30 -66.83031 1.00000 -66.83031 1.00000
+ 31 -66.82988 1.00000 -66.82988 1.00000
+ 32 -66.82941 1.00000 -66.82941 1.00000
+ 33 -66.82939 1.00000 -66.82939 1.00000
+ 34 -66.79587 1.00000 -66.79587 1.00000
+ 35 -66.79564 1.00000 -66.79564 1.00000
+ 36 -66.78508 1.00000 -66.78508 1.00000
+ 37 -66.78484 1.00000 -66.78484 1.00000
+ 38 -66.65779 1.00000 -66.65779 1.00000
+ 39 -66.65729 1.00000 -66.65729 1.00000
+ 40 -66.65679 1.00000 -66.65679 1.00000
+ 41 -66.65677 1.00000 -66.65677 1.00000
+ 42 -66.63463 1.00000 -66.63463 1.00000
+ 43 -66.63443 1.00000 -66.63443 1.00000
+ 44 -66.62197 1.00000 -66.62197 1.00000
+ 45 -66.62123 1.00000 -66.62123 1.00000
+ 46 -66.62029 1.00000 -66.62029 1.00000
+ 47 -66.61991 1.00000 -66.61991 1.00000
+ 48 -33.94148 1.00000 -33.94148 1.00000
+ 49 -33.93222 1.00000 -33.93222 1.00000
+ 50 -33.93201 1.00000 -33.93201 1.00000
+ 51 -33.93053 1.00000 -33.93053 1.00000
+ 52 -33.92744 1.00000 -33.92744 1.00000
+ 53 -33.92623 1.00000 -33.92623 1.00000
+ 54 -33.85119 1.00000 -33.85119 1.00000
+ 55 -33.85063 1.00000 -33.85063 1.00000
+ 56 -33.84938 1.00000 -33.84938 1.00000
+ 57 -33.84273 1.00000 -33.84273 1.00000
+ 58 -33.84196 1.00000 -33.84196 1.00000
+ 59 -33.84154 1.00000 -33.84154 1.00000
+ 60 -33.84094 1.00000 -33.84094 1.00000
+ 61 -33.83946 1.00000 -33.83946 1.00000
+ 62 -33.83621 1.00000 -33.83621 1.00000
+ 63 -33.83276 1.00000 -33.83276 1.00000
+ 64 -33.83181 1.00000 -33.83181 1.00000
+ 65 -33.82961 1.00000 -33.82961 1.00000
+ 66 -33.70308 1.00000 -33.70308 1.00000
+ 67 -33.69046 1.00000 -33.69046 1.00000
+ 68 -33.69041 1.00000 -33.69041 1.00000
+ 69 -33.68838 1.00000 -33.68838 1.00000
+ 70 -33.68721 1.00000 -33.68721 1.00000
+ 71 -33.68686 1.00000 -33.68686 1.00000
+ 72 -33.68592 1.00000 -33.68592 1.00000
+ 73 -33.68462 1.00000 -33.68462 1.00000
+ 74 -33.67997 1.00000 -33.67997 1.00000
+ 75 -33.67939 1.00000 -33.67939 1.00000
+ 76 -33.67866 1.00000 -33.67866 1.00000
+ 77 -33.67760 1.00000 -33.67760 1.00000
+ 78 -33.67745 1.00000 -33.67745 1.00000
+ 79 -33.67667 1.00000 -33.67667 1.00000
+ 80 -33.66779 1.00000 -33.66779 1.00000
+ 81 -33.66767 1.00000 -33.66767 1.00000
+ 82 -33.66644 1.00000 -33.66644 1.00000
+ 83 -33.66495 1.00000 -33.66495 1.00000
+ 84 -33.66424 1.00000 -33.66424 1.00000
+ 85 -33.66102 1.00000 -33.66102 1.00000
+ 86 -33.66033 1.00000 -33.66033 1.00000
+ 87 -33.65911 1.00000 -33.65911 1.00000
+ 88 -33.65814 1.00000 -33.65814 1.00000
+ 89 -33.65760 1.00000 -33.65760 1.00000
+ 90 -33.65696 1.00000 -33.65696 1.00000
+ 91 -33.65605 1.00000 -33.65605 1.00000
+ 92 -33.65476 1.00000 -33.65476 1.00000
+ 93 -33.65469 1.00000 -33.65469 1.00000
+ 94 -33.65411 1.00000 -33.65411 1.00000
+ 95 -33.65153 1.00000 -33.65153 1.00000
+ 96 -33.65067 1.00000 -33.65067 1.00000
+ 97 -33.65065 1.00000 -33.65065 1.00000
+ 98 -33.64967 1.00000 -33.64967 1.00000
+ 99 -33.64854 1.00000 -33.64854 1.00000
+ 100 -33.64849 1.00000 -33.64849 1.00000
+ 101 -33.64805 1.00000 -33.64805 1.00000
+ 102 -33.64748 1.00000 -33.64748 1.00000
+ 103 -33.64690 1.00000 -33.64690 1.00000
+ 104 -33.64531 1.00000 -33.64531 1.00000
+ 105 -33.64526 1.00000 -33.64526 1.00000
+ 106 -33.64437 1.00000 -33.64437 1.00000
+ 107 -33.64068 1.00000 -33.64068 1.00000
+ 108 -33.64032 1.00000 -33.64032 1.00000
+ 109 -33.64003 1.00000 -33.64003 1.00000
+ 110 -33.63762 1.00000 -33.63762 1.00000
+ 111 -33.63723 1.00000 -33.63723 1.00000
+ 112 -33.63677 1.00000 -33.63677 1.00000
+ 113 -33.63436 1.00000 -33.63436 1.00000
+ 114 -33.63411 1.00000 -33.63411 1.00000
+ 115 -33.63397 1.00000 -33.63397 1.00000
+ 116 -33.63365 1.00000 -33.63365 1.00000
+ 117 -33.63306 1.00000 -33.63306 1.00000
+ 118 -33.63182 1.00000 -33.63182 1.00000
+ 119 -33.62858 1.00000 -33.62858 1.00000
+ 120 -33.62765 1.00000 -33.62765 1.00000
+ 121 -33.62313 1.00000 -33.62313 1.00000
+ 122 -33.62187 1.00000 -33.62187 1.00000
+ 123 -33.61977 1.00000 -33.61977 1.00000
+ 124 -33.61805 1.00000 -33.61805 1.00000
+ 125 -33.61667 1.00000 -33.61667 1.00000
+ 126 -33.61478 1.00000 -33.61478 1.00000
+ 127 -33.61424 1.00000 -33.61424 1.00000
+ 128 -33.61370 1.00000 -33.61370 1.00000
+ 129 -33.61319 1.00000 -33.61319 1.00000
+ 130 -33.61277 1.00000 -33.61277 1.00000
+ 131 -33.61077 1.00000 -33.61077 1.00000
+ 132 -33.60815 1.00000 -33.60815 1.00000
+ 133 -33.60748 1.00000 -33.60748 1.00000
+ 134 -33.60687 1.00000 -33.60687 1.00000
+ 135 -33.60559 1.00000 -33.60559 1.00000
+ 136 -33.60381 1.00000 -33.60381 1.00000
+ 137 -33.60328 1.00000 -33.60328 1.00000
+ 138 -33.56870 1.00000 -33.56870 1.00000
+ 139 -33.56786 1.00000 -33.56786 1.00000
+ 140 -33.56777 1.00000 -33.56777 1.00000
+ 141 -33.56642 1.00000 -33.56642 1.00000
+ 142 -33.56609 1.00000 -33.56609 1.00000
+ 143 -33.56569 1.00000 -33.56569 1.00000
+ 144 -33.56392 1.00000 -33.56392 1.00000
+ 145 -33.56368 1.00000 -33.56368 1.00000
+ 146 -33.55316 1.00000 -33.55316 1.00000
+ 147 -33.55312 1.00000 -33.55312 1.00000
+ 148 -33.55242 1.00000 -33.55242 1.00000
+ 149 -33.55209 1.00000 -33.55209 1.00000
+ 150 -33.53586 1.00000 -33.53586 1.00000
+ 151 -33.53482 1.00000 -33.53482 1.00000
+ 152 -33.53277 1.00000 -33.53277 1.00000
+ 153 -33.53249 1.00000 -33.53249 1.00000
+ 154 -33.52534 1.00000 -33.52534 1.00000
+ 155 -33.52420 1.00000 -33.52420 1.00000
+ 156 -33.52210 1.00000 -33.52210 1.00000
+ 157 -33.52197 1.00000 -33.52197 1.00000
+ 158 -33.52000 1.00000 -33.52000 1.00000
+ 159 -33.51918 1.00000 -33.51918 1.00000
+ 160 -33.50839 1.00000 -33.50839 1.00000
+ 161 -33.50757 1.00000 -33.50757 1.00000
+ 162 -33.40712 1.00000 -33.40712 1.00000
+ 163 -33.40679 1.00000 -33.40679 1.00000
+ 164 -33.40594 1.00000 -33.40594 1.00000
+ 165 -33.40158 1.00000 -33.40158 1.00000
+ 166 -33.39599 1.00000 -33.39599 1.00000
+ 167 -33.39431 1.00000 -33.39431 1.00000
+ 168 -33.39350 1.00000 -33.39350 1.00000
+ 169 -33.39340 1.00000 -33.39340 1.00000
+ 170 -33.39337 1.00000 -33.39337 1.00000
+ 171 -33.39308 1.00000 -33.39308 1.00000
+ 172 -33.39197 1.00000 -33.39197 1.00000
+ 173 -33.39174 1.00000 -33.39174 1.00000
+ 174 -33.37102 1.00000 -33.37102 1.00000
+ 175 -33.36941 1.00000 -33.36941 1.00000
+ 176 -33.36886 1.00000 -33.36886 1.00000
+ 177 -33.36800 1.00000 -33.36800 1.00000
+ 178 -33.36755 1.00000 -33.36755 1.00000
+ 179 -33.36639 1.00000 -33.36639 1.00000
+ 180 -33.36634 1.00000 -33.36634 1.00000
+ 181 -33.36435 1.00000 -33.36435 1.00000
+ 182 -33.35499 1.00000 -33.35499 1.00000
+ 183 -33.35375 1.00000 -33.35375 1.00000
+ 184 -33.35354 1.00000 -33.35354 1.00000
+ 185 -33.35222 1.00000 -33.35222 1.00000
+ 186 -33.35120 1.00000 -33.35120 1.00000
+ 187 -33.34938 1.00000 -33.34938 1.00000
+ 188 -33.34852 1.00000 -33.34852 1.00000
+ 189 -33.34700 1.00000 -33.34700 1.00000
+ 190 -33.34248 1.00000 -33.34248 1.00000
+ 191 -33.34105 1.00000 -33.34105 1.00000
+ 192 -14.47294 1.00000 -14.47294 1.00000
+ 193 -14.05863 1.00000 -14.05863 1.00000
+ 194 -14.01774 1.00000 -14.01774 1.00000
+ 195 -14.00859 1.00000 -14.00859 1.00000
+ 196 -13.96907 1.00000 -13.96907 1.00000
+ 197 -13.92053 1.00000 -13.92053 1.00000
+ 198 -13.88813 1.00000 -13.88813 1.00000
+ 199 -13.87818 1.00000 -13.87818 1.00000
+ 200 -13.84177 1.00000 -13.84177 1.00000
+ 201 -13.80883 1.00000 -13.80883 1.00000
+ 202 -13.79221 1.00000 -13.79221 1.00000
+ 203 -13.76244 1.00000 -13.76244 1.00000
+ 204 -13.74530 1.00000 -13.74530 1.00000
+ 205 -13.68056 1.00000 -13.68056 1.00000
+ 206 -13.65281 1.00000 -13.65281 1.00000
+ 207 -13.62310 1.00000 -13.62310 1.00000
+ 208 -13.58014 1.00000 -13.58014 1.00000
+ 209 -13.57305 1.00000 -13.57305 1.00000
+ 210 -13.54184 1.00000 -13.54184 1.00000
+ 211 -13.52325 1.00000 -13.52325 1.00000
+ 212 -13.51350 1.00000 -13.51350 1.00000
+ 213 -13.48651 1.00000 -13.48651 1.00000
+ 214 -13.47319 1.00000 -13.47319 1.00000
+ 215 -13.46732 1.00000 -13.46732 1.00000
+ 216 -13.46409 1.00000 -13.46409 1.00000
+ 217 -13.45299 1.00000 -13.45299 1.00000
+ 218 -13.43231 1.00000 -13.43231 1.00000
+ 219 -13.42742 1.00000 -13.42742 1.00000
+ 220 -13.41286 1.00000 -13.41286 1.00000
+ 221 -13.33875 1.00000 -13.33875 1.00000
+ 222 -13.33587 1.00000 -13.33587 1.00000
+ 223 -13.31833 1.00000 -13.31833 1.00000
+ 224 -13.30599 1.00000 -13.30599 1.00000
+ 225 -13.30079 1.00000 -13.30079 1.00000
+ 226 -13.27607 1.00000 -13.27607 1.00000
+ 227 -13.27576 1.00000 -13.27576 1.00000
+ 228 -13.24227 1.00000 -13.24227 1.00000
+ 229 -13.24094 1.00000 -13.24094 1.00000
+ 230 -13.22929 1.00000 -13.22929 1.00000
+ 231 -13.22717 1.00000 -13.22717 1.00000
+ 232 -13.22367 1.00000 -13.22367 1.00000
+ 233 -13.21137 1.00000 -13.21137 1.00000
+ 234 -13.19910 1.00000 -13.19910 1.00000
+ 235 -13.16320 1.00000 -13.16320 1.00000
+ 236 -13.13929 1.00000 -13.13929 1.00000
+ 237 -13.12010 1.00000 -13.12010 1.00000
+ 238 -13.08251 1.00000 -13.08251 1.00000
+ 239 0.35027 1.00000 0.35027 1.00000
+ 240 0.35622 1.00000 0.35622 1.00000
+ 241 0.35690 1.00000 0.35690 1.00000
+ 242 0.37582 1.00000 0.37582 1.00000
+ 243 0.81307 1.00000 0.81307 1.00000
+ 244 0.81668 1.00000 0.81668 1.00000
+ 245 0.81979 1.00000 0.81979 1.00000
+ 246 1.06720 1.00000 1.06720 1.00000
+ 247 1.18710 1.00000 1.18710 1.00000
+ 248 1.19376 1.00000 1.19376 1.00000
+ 249 1.31040 1.00000 1.31040 1.00000
+ 250 1.31310 1.00000 1.31310 1.00000
+ 251 1.31678 1.00000 1.31678 1.00000
+ 252 1.38115 1.00000 1.38115 1.00000
+ 253 1.41706 1.00000 1.41706 1.00000
+ 254 1.41952 1.00000 1.41952 1.00000
+ 255 1.48890 1.00000 1.48890 1.00000
+ 256 1.48910 1.00000 1.48910 1.00000
+ 257 1.52238 1.00000 1.52238 1.00000
+ 258 1.52337 1.00000 1.52337 1.00000
+ 259 1.53525 1.00000 1.53525 1.00000
+ 260 1.53925 1.00000 1.53925 1.00000
+ 261 1.54865 1.00000 1.54865 1.00000
+ 262 1.55084 1.00000 1.55084 1.00000
+ 263 1.58020 1.00000 1.58020 1.00000
+ 264 1.61187 1.00000 1.61187 1.00000
+ 265 1.65752 1.00000 1.65752 1.00000
+ 266 1.65778 1.00000 1.65778 1.00000
+ 267 1.68053 1.00000 1.68053 1.00000
+ 268 1.68747 1.00000 1.68747 1.00000
+ 269 1.71782 1.00000 1.71782 1.00000
+ 270 1.80150 1.00000 1.80150 1.00000
+ 271 1.82484 1.00000 1.82484 1.00000
+ 272 1.92062 1.00000 1.92062 1.00000
+ 273 1.96776 1.00000 1.96776 1.00000
+ 274 1.98256 1.00000 1.98256 1.00000
+ 275 2.07187 1.00000 2.07187 1.00000
+ 276 2.08924 1.00000 2.08924 1.00000
+ 277 2.10912 1.00000 2.10912 1.00000
+ 278 2.18037 1.00000 2.18037 1.00000
+ 279 2.26232 1.00000 2.26232 1.00000
+ 280 2.30988 1.00000 2.30988 1.00000
+ 281 2.36829 1.00000 2.36829 1.00000
+ 282 2.41843 1.00000 2.41843 1.00000
+ 283 2.42777 1.00000 2.42777 1.00000
+ 284 2.43768 1.00000 2.43768 1.00000
+ 285 2.47798 1.00000 2.47798 1.00000
+ 286 2.49305 1.00000 2.49305 1.00000
+ 287 2.52334 1.00000 2.52334 1.00000
+ 288 2.59841 1.00000 2.59841 1.00000
+ 289 2.61127 1.00000 2.61127 1.00000
+ 290 2.65513 1.00000 2.65513 1.00000
+ 291 2.70110 1.00000 2.70110 1.00000
+ 292 2.73092 1.00000 2.73092 1.00000
+ 293 2.74260 1.00000 2.74260 1.00000
+ 294 2.75991 1.00000 2.75991 1.00000
+ 295 2.88726 1.00000 2.88726 1.00000
+ 296 2.93659 1.00000 2.93659 1.00000
+ 297 2.95732 1.00000 2.95732 1.00000
+ 298 3.06232 1.00000 3.06232 1.00000
+ 299 3.15047 1.00000 3.15047 1.00000
+ 300 3.19995 1.00000 3.19995 1.00000
+ 301 3.27060 1.00000 3.27060 1.00000
+ 302 3.27707 1.00000 3.27707 1.00000
+ 303 3.30488 1.00000 3.30488 1.00000
+ 304 3.31090 1.00000 3.31090 1.00000
+ 305 3.41260 1.00000 3.41260 1.00000
+ 306 3.51195 1.00000 3.51195 1.00000
+ 307 3.57844 1.00000 3.57844 1.00000
+ 308 3.63205 1.00000 3.63205 1.00000
+ 309 3.63716 1.00000 3.63716 1.00000
+ 310 3.96004 1.00000 3.96004 1.00000
+ 311 3.99670 1.00000 3.99670 1.00000
+ 312 4.00376 1.00000 4.00376 1.00000
+ 313 4.02486 1.00000 4.02486 1.00000
+ 314 4.03001 1.00000 4.03001 1.00000
+ 315 4.05420 1.00000 4.05420 1.00000
+ 316 4.07138 1.00000 4.07138 1.00000
+ 317 4.07161 1.00000 4.07161 1.00000
+ 318 4.08031 1.00000 4.08031 1.00000
+ 319 4.11270 1.00000 4.11270 1.00000
+ 320 4.11817 1.00000 4.11817 1.00000
+ 321 4.16469 1.00000 4.16469 1.00000
+ 322 4.16606 1.00000 4.16606 1.00000
+ 323 4.17417 1.00000 4.17417 1.00000
+ 324 4.22911 1.00000 4.22911 1.00000
+ 325 4.23953 1.00000 4.23953 1.00000
+ 326 4.25822 1.00000 4.25822 1.00000
+ 327 4.26026 1.00000 4.26026 1.00000
+ 328 4.27791 1.00000 4.27791 1.00000
+ 329 4.27968 1.00000 4.27968 1.00000
+ 330 4.28885 1.00000 4.28885 1.00000
+ 331 4.29937 1.00000 4.29937 1.00000
+ 332 4.30608 1.00000 4.30608 1.00000
+ 333 4.31985 1.00000 4.31985 1.00000
+ 334 4.32171 1.00000 4.32171 1.00000
+ 335 4.33632 1.00000 4.33632 1.00000
+ 336 4.34630 1.00000 4.34630 1.00000
+ 337 4.35820 1.00000 4.35820 1.00000
+ 338 4.40848 1.00000 4.40848 1.00000
+ 339 4.41308 1.00000 4.41308 1.00000
+ 340 4.45124 1.00000 4.45124 1.00000
+ 341 4.45500 1.00000 4.45500 1.00000
+ 342 4.47714 1.00000 4.47714 1.00000
+ 343 4.51787 1.00000 4.51787 1.00000
+ 344 4.54489 1.00000 4.54489 1.00000
+ 345 4.57144 1.00000 4.57144 1.00000
+ 346 4.57536 1.00000 4.57536 1.00000
+ 347 4.59117 1.00000 4.59117 1.00000
+ 348 4.59456 1.00000 4.59456 1.00000
+ 349 4.62645 1.00000 4.62645 1.00000
+ 350 4.64719 1.00000 4.64719 1.00000
+ 351 4.66495 1.00000 4.66495 1.00000
+ 352 4.67521 1.00000 4.67521 1.00000
+ 353 4.69343 1.00000 4.69343 1.00000
+ 354 4.70265 1.00000 4.70265 1.00000
+ 355 4.70731 1.00000 4.70731 1.00000
+ 356 4.74625 1.00000 4.74625 1.00000
+ 357 4.76074 1.00000 4.76074 1.00000
+ 358 4.78186 1.00000 4.78186 1.00000
+ 359 4.80530 1.00000 4.80530 1.00000
+ 360 4.82579 1.00000 4.82579 1.00000
+ 361 4.83950 1.00000 4.83950 1.00000
+ 362 4.84468 1.00000 4.84468 1.00000
+ 363 4.84866 1.00000 4.84866 1.00000
+ 364 4.85842 1.00000 4.85842 1.00000
+ 365 4.88325 1.00000 4.88325 1.00000
+ 366 4.98346 1.00000 4.98346 1.00000
+ 367 4.99357 1.00000 4.99357 1.00000
+ 368 5.00096 1.00000 5.00096 1.00000
+ 369 5.07353 1.00000 5.07353 1.00000
+ 370 5.07882 1.00000 5.07882 1.00000
+ 371 5.11576 1.00000 5.11576 1.00000
+ 372 5.13564 1.00000 5.13564 1.00000
+ 373 5.17468 1.00000 5.17468 1.00000
+ 374 5.17819 1.00000 5.17819 1.00000
+ 375 5.25707 1.00000 5.25707 1.00000
+ 376 5.33663 1.00000 5.33663 1.00000
+ 377 5.34110 1.00000 5.34110 1.00000
+ 378 5.34869 1.00000 5.34869 1.00000
+ 379 5.39883 0.99999 5.39883 0.99999
+ 380 7.66107 0.00002 7.66107 0.00002
+ 381 9.49808 0.00000 9.49808 0.00000
+ 382 11.45476 0.00000 11.45476 0.00000
+ 383 11.74445 0.00000 11.74445 0.00000
+ 384 11.83205 0.00000 11.83205 0.00000
+ 385 11.95098 0.00000 11.95098 0.00000
+ 386 12.35267 0.00000 12.35267 0.00000
+ 387 12.40644 0.00000 12.40644 0.00000
+ 388 12.44142 0.00000 12.44142 0.00000
+ 389 12.47327 0.00000 12.47327 0.00000
+ 390 12.55695 0.00000 12.55695 0.00000
+ 391 12.56373 0.00000 12.56373 0.00000
+ 392 12.56733 0.00000 12.56733 0.00000
+ 393 12.59514 0.00000 12.59514 0.00000
+ 394 12.88931 0.00000 12.88931 0.00000
+ 395 13.12401 0.00000 13.12401 0.00000
+ 396 13.20276 0.00000 13.20276 0.00000
+ 397 13.25978 0.00000 13.25978 0.00000
+ 398 13.44040 0.00000 13.44040 0.00000
+ 399 13.58517 0.00000 13.58517 0.00000
+ 400 13.87314 0.00000 13.87314 0.00000
+ 401 13.96650 0.00000 13.96650 0.00000
+ 402 14.00552 0.00000 14.00552 0.00000
+ 403 14.07239 0.00000 14.07239 0.00000
+ 404 14.12836 0.00000 14.12836 0.00000
+ 405 14.14370 0.00000 14.14370 0.00000
+ 406 14.17673 0.00000 14.17673 0.00000
+ 407 14.34131 0.00000 14.34131 0.00000
+ 408 14.47038 0.00000 14.47038 0.00000
+ 409 14.48001 0.00000 14.48001 0.00000
+ 410 14.51143 0.00000 14.51143 0.00000
+ 411 14.54891 0.00000 14.54891 0.00000
+ 412 14.71161 0.00000 14.71161 0.00000
+ 413 14.76478 0.00000 14.76478 0.00000
+ 414 14.80619 0.00000 14.80619 0.00000
+ 415 14.82853 0.00000 14.82853 0.00000
+ 416 14.97307 0.00000 14.97307 0.00000
+ 417 14.98375 0.00000 14.98375 0.00000
+ 418 15.01477 0.00000 15.01477 0.00000
+ 419 15.20946 0.00000 15.20946 0.00000
+ 420 15.23009 0.00000 15.23009 0.00000
+ 421 15.24876 0.00000 15.24876 0.00000
+ 422 15.30268 0.00000 15.30268 0.00000
+ 423 15.35090 0.00000 15.35090 0.00000
+ 424 15.40781 0.00000 15.40781 0.00000
+ 425 15.44594 0.00000 15.44594 0.00000
+ 426 15.49124 0.00000 15.49124 0.00000
+ 427 15.57920 0.00000 15.57920 0.00000
+ 428 15.61434 0.00000 15.61434 0.00000
+ 429 15.69431 0.00000 15.69431 0.00000
+ 430 15.78226 0.00000 15.78226 0.00000
+ 431 15.90127 0.00000 15.90127 0.00000
+ 432 15.95818 0.00000 15.95818 0.00000
+ 433 16.01127 0.00000 16.01127 0.00000
+ 434 16.23149 0.00000 16.23149 0.00000
+ 435 16.28891 0.00000 16.28891 0.00000
+ 436 16.31762 0.00000 16.31762 0.00000
+ 437 16.34290 0.00000 16.34290 0.00000
+ 438 16.41136 0.00000 16.41136 0.00000
+ 439 16.41497 0.00000 16.41497 0.00000
+ 440 16.48562 0.00000 16.48562 0.00000
+ 441 16.55523 0.00000 16.55523 0.00000
+ 442 16.63430 0.00000 16.63430 0.00000
+ 443 16.67651 0.00000 16.67651 0.00000
+ 444 16.68546 0.00000 16.68546 0.00000
+ 445 16.75868 0.00000 16.75868 0.00000
+ 446 16.81206 0.00000 16.81206 0.00000
+ 447 16.81344 0.00000 16.81344 0.00000
+ 448 16.88020 0.00000 16.88020 0.00000
+ 449 17.01135 0.00000 17.01135 0.00000
+ 450 17.03062 0.00000 17.03062 0.00000
+ 451 17.03377 0.00000 17.03377 0.00000
+ 452 17.11954 0.00000 17.11954 0.00000
+ 453 17.15086 0.00000 17.15086 0.00000
+ 454 17.17295 0.00000 17.17295 0.00000
+ 455 17.20698 0.00000 17.20698 0.00000
+ 456 17.24103 0.00000 17.24103 0.00000
+ 457 17.27134 0.00000 17.27134 0.00000
+ 458 17.32348 0.00000 17.32348 0.00000
+ 459 17.50582 0.00000 17.50582 0.00000
+
+Fermi level: 6.59209
+
+Gap: 2.262 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.08632 0.00296 -0.08349
+ 1 Mg 0.00896 0.02315 -0.00667
+ 2 Mg -0.05322 0.08532 -0.01706
+ 3 Mg 0.04535 -0.05100 -0.05830
+ 4 Mg -0.00896 -0.02315 0.00667
+ 5 Mg 0.04834 -0.02162 -0.07121
+ 6 Mg -0.08632 -0.00296 0.08349
+ 7 Mg -0.00872 -0.01291 0.10721
+ 8 Mg 0.07766 0.04292 0.00165
+ 9 Mg -0.04535 0.05100 0.05830
+ 10 Mg -0.00995 0.04272 0.07664
+ 11 Mg 0.05322 -0.08532 0.01706
+ 12 Mg -0.02569 -0.06014 0.05699
+ 13 Mg -0.05761 -0.05414 -0.03934
+ 14 Mg 0.03983 -0.06388 0.05260
+ 15 Mg 0.09375 -0.03862 0.05893
+ 16 Mg -0.09641 -0.00486 -0.04917
+ 17 Mg 0.11305 0.03074 -0.02657
+ 18 Mg 0.00981 0.08087 0.04252
+ 19 Mg -0.01171 0.05249 -0.10422
+ 20 Mg 0.05052 0.02343 0.09869
+ 21 Mg 0.03538 -0.02693 -0.04556
+ 22 Mg -0.07529 0.04307 -0.00124
+ 23 Mg 0.00915 -0.09277 0.04139
+ 24 Mg -0.01630 0.04306 -0.01634
+ 25 Mg 0.04859 0.04112 -0.00080
+ 26 Mg 0.01588 -0.01895 -0.00704
+ 27 Mg 0.01171 -0.05249 0.10422
+ 28 Mg -0.00981 -0.08087 -0.04252
+ 29 Mg 0.09641 0.00486 0.04917
+ 30 Mg -0.09375 0.03862 -0.05893
+ 31 Mg -0.03983 0.06388 -0.05260
+ 32 Mg 0.05802 0.06847 0.00124
+ 33 Mg -0.04859 -0.04112 0.00080
+ 34 Mg 0.01630 -0.04306 0.01634
+ 35 Mg 0.07529 -0.04307 0.00124
+ 36 Mg -0.03538 0.02693 0.04556
+ 37 Mg -0.05052 -0.02343 -0.09869
+ 38 Mg -0.07766 -0.04292 -0.00165
+ 39 Mg 0.00872 0.01291 -0.10721
+ 40 Mg -0.01588 0.01895 0.00704
+ 41 Mg -0.04834 0.02162 0.07121
+ 42 Mg 0.05761 0.05414 0.03934
+ 43 Mg 0.02569 0.06014 -0.05699
+ 44 Mg -0.05802 -0.06847 -0.00124
+ 45 Mg 0.00995 -0.04272 -0.07664
+ 46 Mg -0.11305 -0.03074 0.02657
+ 47 Mg -0.00915 0.09277 -0.04139
+ 48 O -0.05403 -0.06759 -0.04824
+ 49 O 0.11383 0.01949 -0.01102
+ 50 O 0.03845 -0.00146 0.02515
+ 51 O -0.06384 0.06625 -0.00106
+ 52 O 0.08634 0.01459 -0.04766
+ 53 O -0.00000 -0.00000 0.00000
+ 54 O -0.02100 0.04608 0.01401
+ 55 O 0.06384 -0.06625 0.00106
+ 56 O -0.05627 -0.08591 0.01341
+ 57 O 0.01354 0.00229 -0.00747
+ 58 O -0.00000 0.00000 0.00000
+ 59 O -0.01042 -0.05139 0.00333
+ 60 O -0.11383 -0.01949 0.01102
+ 61 O -0.06102 0.06608 0.05134
+ 62 O -0.00000 0.00000 -0.00000
+ 63 O 0.05403 0.06759 0.04824
+ 64 O 0.04292 0.00726 -0.02370
+ 65 O 0.01042 0.05139 -0.00333
+ 66 O -0.04766 0.10529 -0.05410
+ 67 O -0.02097 -0.04472 -0.05952
+ 68 O -0.03845 0.00146 -0.02515
+ 69 O -0.00168 -0.00028 0.00093
+ 70 O 0.02100 -0.04608 -0.01401
+ 71 O -0.01630 -0.03559 -0.04043
+ 72 O 0.02746 0.04582 0.05594
+ 73 O -0.08634 -0.01459 0.04766
+ 74 O -0.00421 0.05775 0.08039
+ 75 O 0.00000 -0.00000 0.00000
+ 76 O -0.01425 -0.07945 0.04416
+ 77 O -0.02746 -0.04582 -0.05594
+ 78 O 0.01630 0.03559 0.04043
+ 79 O -0.01354 -0.00229 0.00747
+ 80 O -0.00197 0.00762 -0.04528
+ 81 O -0.00000 -0.00000 -0.00000
+ 82 O 0.07098 0.01175 -0.09100
+ 83 O 0.02097 0.04472 0.05952
+ 84 O 0.04766 -0.10529 0.05410
+ 85 O 0.00000 -0.00000 -0.00000
+ 86 O -0.04292 -0.00726 0.02370
+ 87 O -0.07098 -0.01175 0.09100
+ 88 O 0.06102 -0.06608 -0.05134
+ 89 O 0.00000 0.00000 -0.00000
+ 90 O 0.00168 0.00028 -0.00093
+ 91 O 0.01425 0.07945 -0.04416
+ 92 O 0.05627 0.08591 -0.01341
+ 93 O 0.00421 -0.05775 -0.08039
+ 94 O 0.00197 -0.00762 0.04528
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ MOOMg MO OMg
+ MgO MgMO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.297939 0.137803 7.817724 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576667 -2.173316 7.115958 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.156143 5.233271 7.819927 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.438471 2.905900 7.106536 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857942 0.139693 7.828059 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.711380 0.574031 6.390736 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.579214 -2.171426 7.126294 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.004990 -1.733697 5.697325 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.564728 -1.296826 4.272132 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg 0.001020 5.228593 7.837481 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.585843 5.665578 6.409007 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.718692 2.901222 7.124091 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854282 3.341333 5.685505 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.867480 3.773679 4.273669 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.444293 0.568651 6.413182 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.856705 1.008066 4.983850 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.722450 1.441706 3.558545 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.162082 -1.734842 5.700415 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579756 -1.310561 4.271751 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005625 -0.864207 2.848541 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.575353 5.669450 6.400959 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.067819 6.162452 5.126837 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.569279 6.538613 3.557885 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.304368 3.338281 5.696662 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.788721 3.647119 4.356826 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.998142 4.116001 2.815035 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017859 1.011878 4.979514 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.443076 1.445242 3.556038 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857695 1.891596 2.132828 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.159901 -0.860671 2.846034 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.580745 -0.427031 1.420729 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.006843 0.012384 -0.008603 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.163851 6.101270 4.987328 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.716867 6.633150 3.589544 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.069996 7.102032 2.047752 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.288004 4.210538 2.846694 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.786544 4.586699 1.277742 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.856628 5.079702 0.003619 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 6.002178 1.877861 2.132447 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442441 2.314732 0.707254 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731943 -0.430843 1.425065 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.148831 0.007004 0.013843 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.163597 6.975472 2.130910 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.573007 7.407818 0.719074 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.867226 4.647881 1.417251 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.304568 5.083573 -0.004428 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.587720 2.315877 0.704164 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.726709 7.410871 0.707917 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.294375 -0.155287 4.623693 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.366710 7.735050 3.923721 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.354378 4.949857 4.587391 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.145966 2.618861 3.918809 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.842429 -0.142396 4.616181 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.796759 7.623130 3.886007 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.885111 8.130290 2.485770 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.293692 8.561046 1.074153 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.628530 4.954045 4.575737 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.035243 2.706784 3.887796 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.664367 3.014102 2.480858 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.146710 3.493306 1.067656 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.856925 0.736322 1.780886 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.871576 1.161508 0.357646 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.683483 8.042367 2.516783 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.893901 8.637515 1.025457 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.713372 6.387151 8.177301 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.635653 5.799294 1.817188 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015111 6.246056 0.356046 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.515484 3.126021 2.518572 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.028666 3.551795 1.139436 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.579577 1.310912 8.192089 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.279880 0.723432 1.788398 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.716484 1.171307 0.360229 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.445547 6.384090 8.188835 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.295324 6.823581 6.751928 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.690060 7.197357 5.265143 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.347256 5.795106 1.828842 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.852212 6.219820 0.443757 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.542052 1.288902 8.115336 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.161529 1.747342 6.766717 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.612626 2.111637 5.379122 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.434125 -0.580473 6.046933 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.895398 6.845591 6.828681 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.427984 7.255845 5.336923 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296386 4.503095 6.048533 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.008096 1.750402 6.755182 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.574967 2.188105 5.330426 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.720967 -0.590272 6.044350 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.866514 4.529331 5.960822 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:36:34 56.285573 -3.79 -0.0000
+iter: 2 20:36:38 56.285422 -4.86 -3.72 -0.0000
+iter: 3 20:36:43 56.285618c -5.86 -3.73 -0.0000
+iter: 4 20:36:47 56.285738c -5.79 -3.86 -0.0000
+iter: 5 20:36:52 56.285782c -6.58 -4.12c +0.0000
+iter: 6 20:36:56 56.285783c -7.05 -4.57c -0.0000
+iter: 7 20:37:00 56.285781c -7.13 -4.75c -0.0000
+iter: 8 20:37:05 56.285786c -7.18 -4.81c -0.0000
+iter: 9 20:37:09 56.285786c -8.28c -5.14c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.407612, -2.613724, -0.061929) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, -0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1301.190014
+Potential: +1832.151717
+External: +0.000000
+XC: -485.570726
+Entropy (-ST): -0.000129
+Local: +10.894873
+SIC: +0.000000
+--------------------------
+Free energy: +56.285722
+Extrapolated: +56.285786
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.16385 1.00000 -67.16385 1.00000
+ 1 -67.16349 1.00000 -67.16349 1.00000
+ 2 -67.16339 1.00000 -67.16339 1.00000
+ 3 -67.16334 1.00000 -67.16334 1.00000
+ 4 -67.16304 1.00000 -67.16304 1.00000
+ 5 -67.16292 1.00000 -67.16292 1.00000
+ 6 -66.91828 1.00000 -66.91828 1.00000
+ 7 -66.91633 1.00000 -66.91633 1.00000
+ 8 -66.91576 1.00000 -66.91576 1.00000
+ 9 -66.91517 1.00000 -66.91517 1.00000
+ 10 -66.91491 1.00000 -66.91491 1.00000
+ 11 -66.91440 1.00000 -66.91440 1.00000
+ 12 -66.91343 1.00000 -66.91343 1.00000
+ 13 -66.91314 1.00000 -66.91314 1.00000
+ 14 -66.91067 1.00000 -66.91067 1.00000
+ 15 -66.91041 1.00000 -66.91041 1.00000
+ 16 -66.91013 1.00000 -66.91013 1.00000
+ 17 -66.90992 1.00000 -66.90992 1.00000
+ 18 -66.89509 1.00000 -66.89509 1.00000
+ 19 -66.89318 1.00000 -66.89318 1.00000
+ 20 -66.89273 1.00000 -66.89273 1.00000
+ 21 -66.89256 1.00000 -66.89256 1.00000
+ 22 -66.89218 1.00000 -66.89218 1.00000
+ 23 -66.89182 1.00000 -66.89182 1.00000
+ 24 -66.89136 1.00000 -66.89136 1.00000
+ 25 -66.89089 1.00000 -66.89089 1.00000
+ 26 -66.88950 1.00000 -66.88950 1.00000
+ 27 -66.88945 1.00000 -66.88945 1.00000
+ 28 -66.88899 1.00000 -66.88899 1.00000
+ 29 -66.88889 1.00000 -66.88889 1.00000
+ 30 -66.82417 1.00000 -66.82417 1.00000
+ 31 -66.82374 1.00000 -66.82374 1.00000
+ 32 -66.82328 1.00000 -66.82328 1.00000
+ 33 -66.82325 1.00000 -66.82325 1.00000
+ 34 -66.79213 1.00000 -66.79213 1.00000
+ 35 -66.79191 1.00000 -66.79191 1.00000
+ 36 -66.77918 1.00000 -66.77918 1.00000
+ 37 -66.77893 1.00000 -66.77893 1.00000
+ 38 -66.67000 1.00000 -66.67000 1.00000
+ 39 -66.66953 1.00000 -66.66953 1.00000
+ 40 -66.66902 1.00000 -66.66902 1.00000
+ 41 -66.66901 1.00000 -66.66901 1.00000
+ 42 -66.62340 1.00000 -66.62340 1.00000
+ 43 -66.62319 1.00000 -66.62319 1.00000
+ 44 -66.61805 1.00000 -66.61805 1.00000
+ 45 -66.61731 1.00000 -66.61731 1.00000
+ 46 -66.61631 1.00000 -66.61631 1.00000
+ 47 -66.61593 1.00000 -66.61593 1.00000
+ 48 -33.97322 1.00000 -33.97322 1.00000
+ 49 -33.96425 1.00000 -33.96425 1.00000
+ 50 -33.96283 1.00000 -33.96283 1.00000
+ 51 -33.96261 1.00000 -33.96261 1.00000
+ 52 -33.95884 1.00000 -33.95884 1.00000
+ 53 -33.95794 1.00000 -33.95794 1.00000
+ 54 -33.88162 1.00000 -33.88162 1.00000
+ 55 -33.88078 1.00000 -33.88078 1.00000
+ 56 -33.88000 1.00000 -33.88000 1.00000
+ 57 -33.87240 1.00000 -33.87240 1.00000
+ 58 -33.87233 1.00000 -33.87233 1.00000
+ 59 -33.87145 1.00000 -33.87145 1.00000
+ 60 -33.87123 1.00000 -33.87123 1.00000
+ 61 -33.87027 1.00000 -33.87027 1.00000
+ 62 -33.86850 1.00000 -33.86850 1.00000
+ 63 -33.86355 1.00000 -33.86355 1.00000
+ 64 -33.86182 1.00000 -33.86182 1.00000
+ 65 -33.86092 1.00000 -33.86092 1.00000
+ 66 -33.69241 1.00000 -33.69241 1.00000
+ 67 -33.68007 1.00000 -33.68007 1.00000
+ 68 -33.67994 1.00000 -33.67994 1.00000
+ 69 -33.67727 1.00000 -33.67727 1.00000
+ 70 -33.67648 1.00000 -33.67648 1.00000
+ 71 -33.67568 1.00000 -33.67568 1.00000
+ 72 -33.67559 1.00000 -33.67559 1.00000
+ 73 -33.67396 1.00000 -33.67396 1.00000
+ 74 -33.66937 1.00000 -33.66937 1.00000
+ 75 -33.66875 1.00000 -33.66875 1.00000
+ 76 -33.66844 1.00000 -33.66844 1.00000
+ 77 -33.66750 1.00000 -33.66750 1.00000
+ 78 -33.66672 1.00000 -33.66672 1.00000
+ 79 -33.66628 1.00000 -33.66628 1.00000
+ 80 -33.65877 1.00000 -33.65877 1.00000
+ 81 -33.65861 1.00000 -33.65861 1.00000
+ 82 -33.65733 1.00000 -33.65733 1.00000
+ 83 -33.65582 1.00000 -33.65582 1.00000
+ 84 -33.65512 1.00000 -33.65512 1.00000
+ 85 -33.65485 1.00000 -33.65485 1.00000
+ 86 -33.65314 1.00000 -33.65314 1.00000
+ 87 -33.65305 1.00000 -33.65305 1.00000
+ 88 -33.65271 1.00000 -33.65271 1.00000
+ 89 -33.65165 1.00000 -33.65165 1.00000
+ 90 -33.64978 1.00000 -33.64978 1.00000
+ 91 -33.64955 1.00000 -33.64955 1.00000
+ 92 -33.64781 1.00000 -33.64781 1.00000
+ 93 -33.64662 1.00000 -33.64662 1.00000
+ 94 -33.64637 1.00000 -33.64637 1.00000
+ 95 -33.64539 1.00000 -33.64539 1.00000
+ 96 -33.64495 1.00000 -33.64495 1.00000
+ 97 -33.64426 1.00000 -33.64426 1.00000
+ 98 -33.64288 1.00000 -33.64288 1.00000
+ 99 -33.64165 1.00000 -33.64165 1.00000
+ 100 -33.64113 1.00000 -33.64113 1.00000
+ 101 -33.64055 1.00000 -33.64055 1.00000
+ 102 -33.63906 1.00000 -33.63906 1.00000
+ 103 -33.63883 1.00000 -33.63883 1.00000
+ 104 -33.63873 1.00000 -33.63873 1.00000
+ 105 -33.63784 1.00000 -33.63784 1.00000
+ 106 -33.63765 1.00000 -33.63765 1.00000
+ 107 -33.63646 1.00000 -33.63646 1.00000
+ 108 -33.63554 1.00000 -33.63554 1.00000
+ 109 -33.63523 1.00000 -33.63523 1.00000
+ 110 -33.63519 1.00000 -33.63519 1.00000
+ 111 -33.63347 1.00000 -33.63347 1.00000
+ 112 -33.63295 1.00000 -33.63295 1.00000
+ 113 -33.62819 1.00000 -33.62819 1.00000
+ 114 -33.62817 1.00000 -33.62817 1.00000
+ 115 -33.62778 1.00000 -33.62778 1.00000
+ 116 -33.62763 1.00000 -33.62763 1.00000
+ 117 -33.62562 1.00000 -33.62562 1.00000
+ 118 -33.62452 1.00000 -33.62452 1.00000
+ 119 -33.62319 1.00000 -33.62319 1.00000
+ 120 -33.62236 1.00000 -33.62236 1.00000
+ 121 -33.62228 1.00000 -33.62228 1.00000
+ 122 -33.62079 1.00000 -33.62079 1.00000
+ 123 -33.61852 1.00000 -33.61852 1.00000
+ 124 -33.61776 1.00000 -33.61776 1.00000
+ 125 -33.61437 1.00000 -33.61437 1.00000
+ 126 -33.61356 1.00000 -33.61356 1.00000
+ 127 -33.61309 1.00000 -33.61309 1.00000
+ 128 -33.61285 1.00000 -33.61285 1.00000
+ 129 -33.61278 1.00000 -33.61278 1.00000
+ 130 -33.60772 1.00000 -33.60772 1.00000
+ 131 -33.60694 1.00000 -33.60694 1.00000
+ 132 -33.60571 1.00000 -33.60571 1.00000
+ 133 -33.60548 1.00000 -33.60548 1.00000
+ 134 -33.60496 1.00000 -33.60496 1.00000
+ 135 -33.60492 1.00000 -33.60492 1.00000
+ 136 -33.60346 1.00000 -33.60346 1.00000
+ 137 -33.60167 1.00000 -33.60167 1.00000
+ 138 -33.56275 1.00000 -33.56275 1.00000
+ 139 -33.56175 1.00000 -33.56175 1.00000
+ 140 -33.56172 1.00000 -33.56172 1.00000
+ 141 -33.56044 1.00000 -33.56044 1.00000
+ 142 -33.55990 1.00000 -33.55990 1.00000
+ 143 -33.55931 1.00000 -33.55931 1.00000
+ 144 -33.55742 1.00000 -33.55742 1.00000
+ 145 -33.55734 1.00000 -33.55734 1.00000
+ 146 -33.54730 1.00000 -33.54730 1.00000
+ 147 -33.54711 1.00000 -33.54711 1.00000
+ 148 -33.54636 1.00000 -33.54636 1.00000
+ 149 -33.54615 1.00000 -33.54615 1.00000
+ 150 -33.53230 1.00000 -33.53230 1.00000
+ 151 -33.53120 1.00000 -33.53120 1.00000
+ 152 -33.52869 1.00000 -33.52869 1.00000
+ 153 -33.52842 1.00000 -33.52842 1.00000
+ 154 -33.51968 1.00000 -33.51968 1.00000
+ 155 -33.51850 1.00000 -33.51850 1.00000
+ 156 -33.51656 1.00000 -33.51656 1.00000
+ 157 -33.51630 1.00000 -33.51630 1.00000
+ 158 -33.51615 1.00000 -33.51615 1.00000
+ 159 -33.51571 1.00000 -33.51571 1.00000
+ 160 -33.50279 1.00000 -33.50279 1.00000
+ 161 -33.50195 1.00000 -33.50195 1.00000
+ 162 -33.41525 1.00000 -33.41525 1.00000
+ 163 -33.41498 1.00000 -33.41498 1.00000
+ 164 -33.41491 1.00000 -33.41491 1.00000
+ 165 -33.41171 1.00000 -33.41171 1.00000
+ 166 -33.40652 1.00000 -33.40652 1.00000
+ 167 -33.40548 1.00000 -33.40548 1.00000
+ 168 -33.40546 1.00000 -33.40546 1.00000
+ 169 -33.40523 1.00000 -33.40523 1.00000
+ 170 -33.40462 1.00000 -33.40462 1.00000
+ 171 -33.40440 1.00000 -33.40440 1.00000
+ 172 -33.40391 1.00000 -33.40391 1.00000
+ 173 -33.40362 1.00000 -33.40362 1.00000
+ 174 -33.36649 1.00000 -33.36649 1.00000
+ 175 -33.36342 1.00000 -33.36342 1.00000
+ 176 -33.35840 1.00000 -33.35840 1.00000
+ 177 -33.35784 1.00000 -33.35784 1.00000
+ 178 -33.35728 1.00000 -33.35728 1.00000
+ 179 -33.35719 1.00000 -33.35719 1.00000
+ 180 -33.35697 1.00000 -33.35697 1.00000
+ 181 -33.35666 1.00000 -33.35666 1.00000
+ 182 -33.35104 1.00000 -33.35104 1.00000
+ 183 -33.35080 1.00000 -33.35080 1.00000
+ 184 -33.34941 1.00000 -33.34941 1.00000
+ 185 -33.34910 1.00000 -33.34910 1.00000
+ 186 -33.34890 1.00000 -33.34890 1.00000
+ 187 -33.34716 1.00000 -33.34716 1.00000
+ 188 -33.34655 1.00000 -33.34655 1.00000
+ 189 -33.34575 1.00000 -33.34575 1.00000
+ 190 -33.33886 1.00000 -33.33886 1.00000
+ 191 -33.33807 1.00000 -33.33807 1.00000
+ 192 -14.47300 1.00000 -14.47300 1.00000
+ 193 -14.06152 1.00000 -14.06152 1.00000
+ 194 -14.02049 1.00000 -14.02049 1.00000
+ 195 -14.01166 1.00000 -14.01166 1.00000
+ 196 -13.97053 1.00000 -13.97053 1.00000
+ 197 -13.92163 1.00000 -13.92163 1.00000
+ 198 -13.88957 1.00000 -13.88957 1.00000
+ 199 -13.87256 1.00000 -13.87256 1.00000
+ 200 -13.83564 1.00000 -13.83564 1.00000
+ 201 -13.80934 1.00000 -13.80934 1.00000
+ 202 -13.79288 1.00000 -13.79288 1.00000
+ 203 -13.76295 1.00000 -13.76295 1.00000
+ 204 -13.74856 1.00000 -13.74856 1.00000
+ 205 -13.67821 1.00000 -13.67821 1.00000
+ 206 -13.65448 1.00000 -13.65448 1.00000
+ 207 -13.62852 1.00000 -13.62852 1.00000
+ 208 -13.57926 1.00000 -13.57926 1.00000
+ 209 -13.57273 1.00000 -13.57273 1.00000
+ 210 -13.55220 1.00000 -13.55220 1.00000
+ 211 -13.51958 1.00000 -13.51958 1.00000
+ 212 -13.51618 1.00000 -13.51618 1.00000
+ 213 -13.49063 1.00000 -13.49063 1.00000
+ 214 -13.48048 1.00000 -13.48048 1.00000
+ 215 -13.47064 1.00000 -13.47064 1.00000
+ 216 -13.46176 1.00000 -13.46176 1.00000
+ 217 -13.44409 1.00000 -13.44409 1.00000
+ 218 -13.42568 1.00000 -13.42568 1.00000
+ 219 -13.41738 1.00000 -13.41738 1.00000
+ 220 -13.40221 1.00000 -13.40221 1.00000
+ 221 -13.33366 1.00000 -13.33366 1.00000
+ 222 -13.32782 1.00000 -13.32782 1.00000
+ 223 -13.31247 1.00000 -13.31247 1.00000
+ 224 -13.29976 1.00000 -13.29976 1.00000
+ 225 -13.29861 1.00000 -13.29861 1.00000
+ 226 -13.27412 1.00000 -13.27412 1.00000
+ 227 -13.27122 1.00000 -13.27122 1.00000
+ 228 -13.23950 1.00000 -13.23950 1.00000
+ 229 -13.23674 1.00000 -13.23674 1.00000
+ 230 -13.22445 1.00000 -13.22445 1.00000
+ 231 -13.22350 1.00000 -13.22350 1.00000
+ 232 -13.21924 1.00000 -13.21924 1.00000
+ 233 -13.20596 1.00000 -13.20596 1.00000
+ 234 -13.19712 1.00000 -13.19712 1.00000
+ 235 -13.16357 1.00000 -13.16357 1.00000
+ 236 -13.14363 1.00000 -13.14363 1.00000
+ 237 -13.12622 1.00000 -13.12622 1.00000
+ 238 -13.09177 1.00000 -13.09177 1.00000
+ 239 0.35299 1.00000 0.35299 1.00000
+ 240 0.35912 1.00000 0.35912 1.00000
+ 241 0.35960 1.00000 0.35960 1.00000
+ 242 0.37469 1.00000 0.37469 1.00000
+ 243 0.81445 1.00000 0.81445 1.00000
+ 244 0.81813 1.00000 0.81813 1.00000
+ 245 0.82085 1.00000 0.82085 1.00000
+ 246 1.05828 1.00000 1.05828 1.00000
+ 247 1.18512 1.00000 1.18512 1.00000
+ 248 1.19423 1.00000 1.19423 1.00000
+ 249 1.31028 1.00000 1.31028 1.00000
+ 250 1.31291 1.00000 1.31291 1.00000
+ 251 1.31872 1.00000 1.31872 1.00000
+ 252 1.37712 1.00000 1.37712 1.00000
+ 253 1.41787 1.00000 1.41787 1.00000
+ 254 1.42108 1.00000 1.42108 1.00000
+ 255 1.48605 1.00000 1.48605 1.00000
+ 256 1.49673 1.00000 1.49673 1.00000
+ 257 1.52062 1.00000 1.52062 1.00000
+ 258 1.52896 1.00000 1.52896 1.00000
+ 259 1.53308 1.00000 1.53308 1.00000
+ 260 1.54136 1.00000 1.54136 1.00000
+ 261 1.54892 1.00000 1.54892 1.00000
+ 262 1.55313 1.00000 1.55313 1.00000
+ 263 1.58675 1.00000 1.58675 1.00000
+ 264 1.61485 1.00000 1.61485 1.00000
+ 265 1.65377 1.00000 1.65377 1.00000
+ 266 1.65986 1.00000 1.65986 1.00000
+ 267 1.68233 1.00000 1.68233 1.00000
+ 268 1.68998 1.00000 1.68998 1.00000
+ 269 1.71973 1.00000 1.71973 1.00000
+ 270 1.80117 1.00000 1.80117 1.00000
+ 271 1.82260 1.00000 1.82260 1.00000
+ 272 1.92066 1.00000 1.92066 1.00000
+ 273 1.97329 1.00000 1.97329 1.00000
+ 274 1.98349 1.00000 1.98349 1.00000
+ 275 2.07521 1.00000 2.07521 1.00000
+ 276 2.08974 1.00000 2.08974 1.00000
+ 277 2.11021 1.00000 2.11021 1.00000
+ 278 2.17864 1.00000 2.17864 1.00000
+ 279 2.26150 1.00000 2.26150 1.00000
+ 280 2.30526 1.00000 2.30526 1.00000
+ 281 2.37207 1.00000 2.37207 1.00000
+ 282 2.41944 1.00000 2.41944 1.00000
+ 283 2.42836 1.00000 2.42836 1.00000
+ 284 2.43832 1.00000 2.43832 1.00000
+ 285 2.47758 1.00000 2.47758 1.00000
+ 286 2.49452 1.00000 2.49452 1.00000
+ 287 2.52335 1.00000 2.52335 1.00000
+ 288 2.59810 1.00000 2.59810 1.00000
+ 289 2.60829 1.00000 2.60829 1.00000
+ 290 2.65307 1.00000 2.65307 1.00000
+ 291 2.70033 1.00000 2.70033 1.00000
+ 292 2.72780 1.00000 2.72780 1.00000
+ 293 2.75324 1.00000 2.75324 1.00000
+ 294 2.75980 1.00000 2.75980 1.00000
+ 295 2.88754 1.00000 2.88754 1.00000
+ 296 2.93599 1.00000 2.93599 1.00000
+ 297 2.95625 1.00000 2.95625 1.00000
+ 298 3.06368 1.00000 3.06368 1.00000
+ 299 3.15313 1.00000 3.15313 1.00000
+ 300 3.20741 1.00000 3.20741 1.00000
+ 301 3.26970 1.00000 3.26970 1.00000
+ 302 3.27564 1.00000 3.27564 1.00000
+ 303 3.30346 1.00000 3.30346 1.00000
+ 304 3.30870 1.00000 3.30870 1.00000
+ 305 3.41326 1.00000 3.41326 1.00000
+ 306 3.50784 1.00000 3.50784 1.00000
+ 307 3.57975 1.00000 3.57975 1.00000
+ 308 3.63158 1.00000 3.63158 1.00000
+ 309 3.63752 1.00000 3.63752 1.00000
+ 310 3.95764 1.00000 3.95764 1.00000
+ 311 3.99650 1.00000 3.99650 1.00000
+ 312 4.00079 1.00000 4.00079 1.00000
+ 313 4.02363 1.00000 4.02363 1.00000
+ 314 4.02680 1.00000 4.02680 1.00000
+ 315 4.05554 1.00000 4.05554 1.00000
+ 316 4.07350 1.00000 4.07350 1.00000
+ 317 4.07354 1.00000 4.07354 1.00000
+ 318 4.08520 1.00000 4.08520 1.00000
+ 319 4.11768 1.00000 4.11768 1.00000
+ 320 4.12045 1.00000 4.12045 1.00000
+ 321 4.16273 1.00000 4.16273 1.00000
+ 322 4.16651 1.00000 4.16651 1.00000
+ 323 4.17391 1.00000 4.17391 1.00000
+ 324 4.23085 1.00000 4.23085 1.00000
+ 325 4.24159 1.00000 4.24159 1.00000
+ 326 4.25492 1.00000 4.25492 1.00000
+ 327 4.26219 1.00000 4.26219 1.00000
+ 328 4.28059 1.00000 4.28059 1.00000
+ 329 4.28153 1.00000 4.28153 1.00000
+ 330 4.29383 1.00000 4.29383 1.00000
+ 331 4.30019 1.00000 4.30019 1.00000
+ 332 4.30956 1.00000 4.30956 1.00000
+ 333 4.31925 1.00000 4.31925 1.00000
+ 334 4.32302 1.00000 4.32302 1.00000
+ 335 4.33659 1.00000 4.33659 1.00000
+ 336 4.34750 1.00000 4.34750 1.00000
+ 337 4.36058 1.00000 4.36058 1.00000
+ 338 4.41009 1.00000 4.41009 1.00000
+ 339 4.41187 1.00000 4.41187 1.00000
+ 340 4.45231 1.00000 4.45231 1.00000
+ 341 4.45734 1.00000 4.45734 1.00000
+ 342 4.47872 1.00000 4.47872 1.00000
+ 343 4.51459 1.00000 4.51459 1.00000
+ 344 4.54542 1.00000 4.54542 1.00000
+ 345 4.57520 1.00000 4.57520 1.00000
+ 346 4.57580 1.00000 4.57580 1.00000
+ 347 4.59214 1.00000 4.59214 1.00000
+ 348 4.59406 1.00000 4.59406 1.00000
+ 349 4.62882 1.00000 4.62882 1.00000
+ 350 4.64966 1.00000 4.64966 1.00000
+ 351 4.66357 1.00000 4.66357 1.00000
+ 352 4.67018 1.00000 4.67018 1.00000
+ 353 4.69063 1.00000 4.69063 1.00000
+ 354 4.70303 1.00000 4.70303 1.00000
+ 355 4.70752 1.00000 4.70752 1.00000
+ 356 4.75352 1.00000 4.75352 1.00000
+ 357 4.76466 1.00000 4.76466 1.00000
+ 358 4.78604 1.00000 4.78604 1.00000
+ 359 4.80416 1.00000 4.80416 1.00000
+ 360 4.82363 1.00000 4.82363 1.00000
+ 361 4.83929 1.00000 4.83929 1.00000
+ 362 4.84703 1.00000 4.84703 1.00000
+ 363 4.84811 1.00000 4.84811 1.00000
+ 364 4.85897 1.00000 4.85897 1.00000
+ 365 4.88464 1.00000 4.88464 1.00000
+ 366 4.98677 1.00000 4.98677 1.00000
+ 367 4.99283 1.00000 4.99283 1.00000
+ 368 5.00034 1.00000 5.00034 1.00000
+ 369 5.07313 1.00000 5.07313 1.00000
+ 370 5.08119 1.00000 5.08119 1.00000
+ 371 5.11763 1.00000 5.11763 1.00000
+ 372 5.13968 1.00000 5.13968 1.00000
+ 373 5.17931 1.00000 5.17931 1.00000
+ 374 5.18267 1.00000 5.18267 1.00000
+ 375 5.25972 1.00000 5.25972 1.00000
+ 376 5.33652 1.00000 5.33652 1.00000
+ 377 5.34070 1.00000 5.34070 1.00000
+ 378 5.34694 1.00000 5.34694 1.00000
+ 379 5.40063 0.99999 5.40063 0.99999
+ 380 7.63832 0.00003 7.63832 0.00003
+ 381 9.48601 0.00000 9.48601 0.00000
+ 382 11.44451 0.00000 11.44451 0.00000
+ 383 11.74423 0.00000 11.74423 0.00000
+ 384 11.81927 0.00000 11.81927 0.00000
+ 385 11.93062 0.00000 11.93062 0.00000
+ 386 12.34329 0.00000 12.34329 0.00000
+ 387 12.40032 0.00000 12.40032 0.00000
+ 388 12.43915 0.00000 12.43915 0.00000
+ 389 12.47689 0.00000 12.47689 0.00000
+ 390 12.55906 0.00000 12.55906 0.00000
+ 391 12.56418 0.00000 12.56418 0.00000
+ 392 12.57048 0.00000 12.57048 0.00000
+ 393 12.60076 0.00000 12.60076 0.00000
+ 394 12.89272 0.00000 12.89272 0.00000
+ 395 13.12156 0.00000 13.12156 0.00000
+ 396 13.20221 0.00000 13.20221 0.00000
+ 397 13.24744 0.00000 13.24744 0.00000
+ 398 13.43553 0.00000 13.43553 0.00000
+ 399 13.58694 0.00000 13.58694 0.00000
+ 400 13.87023 0.00000 13.87023 0.00000
+ 401 13.94558 0.00000 13.94558 0.00000
+ 402 14.00291 0.00000 14.00291 0.00000
+ 403 14.07163 0.00000 14.07163 0.00000
+ 404 14.13222 0.00000 14.13222 0.00000
+ 405 14.13299 0.00000 14.13299 0.00000
+ 406 14.17028 0.00000 14.17028 0.00000
+ 407 14.34814 0.00000 14.34814 0.00000
+ 408 14.47378 0.00000 14.47378 0.00000
+ 409 14.48566 0.00000 14.48566 0.00000
+ 410 14.50900 0.00000 14.50900 0.00000
+ 411 14.53673 0.00000 14.53673 0.00000
+ 412 14.71380 0.00000 14.71380 0.00000
+ 413 14.76488 0.00000 14.76488 0.00000
+ 414 14.80330 0.00000 14.80330 0.00000
+ 415 14.82238 0.00000 14.82238 0.00000
+ 416 14.97508 0.00000 14.97508 0.00000
+ 417 14.97817 0.00000 14.97817 0.00000
+ 418 15.02028 0.00000 15.02028 0.00000
+ 419 15.19737 0.00000 15.19737 0.00000
+ 420 15.23030 0.00000 15.23030 0.00000
+ 421 15.24563 0.00000 15.24563 0.00000
+ 422 15.30663 0.00000 15.30663 0.00000
+ 423 15.35394 0.00000 15.35394 0.00000
+ 424 15.40460 0.00000 15.40460 0.00000
+ 425 15.44428 0.00000 15.44428 0.00000
+ 426 15.48574 0.00000 15.48574 0.00000
+ 427 15.58329 0.00000 15.58329 0.00000
+ 428 15.61353 0.00000 15.61353 0.00000
+ 429 15.70897 0.00000 15.70897 0.00000
+ 430 15.77863 0.00000 15.77863 0.00000
+ 431 15.90379 0.00000 15.90379 0.00000
+ 432 15.95272 0.00000 15.95272 0.00000
+ 433 16.00949 0.00000 16.00949 0.00000
+ 434 16.22397 0.00000 16.22397 0.00000
+ 435 16.29266 0.00000 16.29266 0.00000
+ 436 16.31678 0.00000 16.31678 0.00000
+ 437 16.35223 0.00000 16.35223 0.00000
+ 438 16.41407 0.00000 16.41407 0.00000
+ 439 16.41602 0.00000 16.41602 0.00000
+ 440 16.49340 0.00000 16.49340 0.00000
+ 441 16.55512 0.00000 16.55512 0.00000
+ 442 16.63591 0.00000 16.63591 0.00000
+ 443 16.67162 0.00000 16.67162 0.00000
+ 444 16.69255 0.00000 16.69255 0.00000
+ 445 16.76308 0.00000 16.76308 0.00000
+ 446 16.79686 0.00000 16.79686 0.00000
+ 447 16.81478 0.00000 16.81478 0.00000
+ 448 16.89100 0.00000 16.89100 0.00000
+ 449 17.00881 0.00000 17.00881 0.00000
+ 450 17.02590 0.00000 17.02590 0.00000
+ 451 17.03655 0.00000 17.03655 0.00000
+ 452 17.12010 0.00000 17.12010 0.00000
+ 453 17.13114 0.00000 17.13114 0.00000
+ 454 17.18205 0.00000 17.18205 0.00000
+ 455 17.20825 0.00000 17.20825 0.00000
+ 456 17.23986 0.00000 17.23986 0.00000
+ 457 17.27805 0.00000 17.27805 0.00000
+ 458 17.32020 0.00000 17.32020 0.00000
+ 459 17.43221 0.00000 17.43221 0.00000
+
+Fermi level: 6.58110
+
+Gap: 2.238 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.08926 0.01414 -0.06832
+ 1 Mg 0.00319 -0.00789 0.00012
+ 2 Mg -0.05764 0.07739 -0.02409
+ 3 Mg 0.05590 -0.03535 -0.06115
+ 4 Mg -0.00319 0.00789 -0.00012
+ 5 Mg 0.05108 -0.00067 -0.07571
+ 6 Mg -0.08926 -0.01414 0.06832
+ 7 Mg -0.00524 -0.02615 0.09823
+ 8 Mg 0.08807 0.02419 -0.00110
+ 9 Mg -0.05590 0.03535 0.06115
+ 10 Mg -0.01173 0.02601 0.08118
+ 11 Mg 0.05764 -0.07739 0.02409
+ 12 Mg -0.04084 -0.05591 0.08019
+ 13 Mg -0.06650 -0.03923 -0.03800
+ 14 Mg 0.03802 -0.06187 0.04992
+ 15 Mg 0.10184 -0.03917 0.04993
+ 16 Mg -0.09059 0.00995 -0.04532
+ 17 Mg 0.10479 0.01866 -0.03881
+ 18 Mg -0.00037 0.10325 0.03095
+ 19 Mg -0.00036 0.05632 -0.10595
+ 20 Mg 0.06161 0.00854 0.11422
+ 21 Mg -0.00589 0.00250 0.03167
+ 22 Mg -0.10100 0.03194 -0.00189
+ 23 Mg 0.01075 -0.08531 0.04997
+ 24 Mg 0.02106 -0.02772 0.02966
+ 25 Mg -0.02853 -0.00832 -0.01267
+ 26 Mg -0.00050 0.00835 -0.00160
+ 27 Mg 0.00036 -0.05632 0.10595
+ 28 Mg 0.00037 -0.10325 -0.03095
+ 29 Mg 0.09059 -0.00995 0.04532
+ 30 Mg -0.10184 0.03917 -0.04993
+ 31 Mg -0.03802 0.06187 -0.04992
+ 32 Mg 0.06963 0.05656 -0.00815
+ 33 Mg 0.02853 0.00832 0.01267
+ 34 Mg -0.02106 0.02772 -0.02966
+ 35 Mg 0.10100 -0.03194 0.00189
+ 36 Mg 0.00589 -0.00250 -0.03167
+ 37 Mg -0.06161 -0.00854 -0.11422
+ 38 Mg -0.08807 -0.02419 0.00110
+ 39 Mg 0.00524 0.02615 -0.09823
+ 40 Mg 0.00050 -0.00835 0.00160
+ 41 Mg -0.05108 0.00067 0.07571
+ 42 Mg 0.06650 0.03923 0.03800
+ 43 Mg 0.04084 0.05591 -0.08019
+ 44 Mg -0.06963 -0.05656 0.00815
+ 45 Mg 0.01173 -0.02601 -0.08118
+ 46 Mg -0.10479 -0.01866 0.03881
+ 47 Mg -0.01075 0.08531 -0.04997
+ 48 O -0.03297 -0.07595 -0.03384
+ 49 O 0.03611 -0.02112 -0.02153
+ 50 O 0.02624 0.00089 0.02015
+ 51 O -0.06649 0.04276 -0.00288
+ 52 O 0.08407 0.01421 -0.04641
+ 53 O 0.00000 -0.00000 0.00000
+ 54 O -0.01210 0.03659 0.01263
+ 55 O 0.06649 -0.04276 0.00288
+ 56 O -0.05915 -0.06030 0.02877
+ 57 O 0.02055 0.00347 -0.01134
+ 58 O 0.00000 -0.00000 0.00000
+ 59 O -0.00723 -0.03985 -0.00196
+ 60 O -0.03611 0.02112 0.02153
+ 61 O -0.06869 0.03869 0.04181
+ 62 O 0.00000 -0.00000 0.00000
+ 63 O 0.03297 0.07595 0.03384
+ 64 O 0.02675 0.00452 -0.01477
+ 65 O 0.00723 0.03985 0.00196
+ 66 O -0.01058 0.02930 -0.01019
+ 67 O -0.02854 -0.02067 -0.05855
+ 68 O -0.02624 -0.00089 -0.02015
+ 69 O 0.00045 0.00008 -0.00025
+ 70 O 0.01210 -0.03659 -0.01263
+ 71 O -0.01447 -0.03487 -0.03688
+ 72 O 0.02897 0.02075 0.05831
+ 73 O -0.08407 -0.01421 0.04641
+ 74 O -0.00772 0.06907 0.05631
+ 75 O -0.00000 0.00000 -0.00000
+ 76 O -0.02002 -0.05738 0.05063
+ 77 O -0.02897 -0.02075 -0.05831
+ 78 O 0.01447 0.03487 0.03688
+ 79 O -0.02055 -0.00347 0.01134
+ 80 O -0.00334 0.00298 -0.03279
+ 81 O -0.00000 -0.00000 -0.00000
+ 82 O 0.03053 0.03239 -0.01526
+ 83 O 0.02854 0.02067 0.05855
+ 84 O 0.01058 -0.02930 0.01019
+ 85 O 0.00000 -0.00000 0.00000
+ 86 O -0.02675 -0.00452 0.01477
+ 87 O -0.03053 -0.03239 0.01526
+ 88 O 0.06869 -0.03869 -0.04181
+ 89 O 0.00000 -0.00000 0.00000
+ 90 O -0.00045 -0.00008 0.00025
+ 91 O 0.02002 0.05738 -0.05063
+ 92 O 0.05915 0.06030 -0.02877
+ 93 O 0.00772 -0.06907 -0.05631
+ 94 O 0.00334 -0.00298 0.03279
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgMO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.294200 0.138320 7.814509 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576146 -2.172215 7.115694 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.158349 5.236374 7.819072 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.436610 2.904461 7.104170 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857421 0.138592 7.828323 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.707838 0.572802 6.385283 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.575475 -2.171943 7.129508 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.004932 -1.734602 5.701353 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.558753 -1.293988 4.272331 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.000840 5.230031 7.839848 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.586280 5.666651 6.411895 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.720899 2.898118 7.124945 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.853819 3.340213 5.685937 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.865142 3.772136 4.272313 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.447092 0.563974 6.416819 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.860876 1.006644 4.985825 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.725986 1.442024 3.556436 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.166744 -1.733938 5.698991 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580205 -1.309478 4.272895 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005536 -0.862065 2.844214 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.576416 5.670471 6.403197 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.066191 6.161489 5.125245 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.569689 6.539742 3.557424 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.304759 3.334870 5.698519 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.788262 3.648652 4.356465 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.996253 4.117559 2.814686 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.018618 1.010994 4.979072 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442986 1.443100 3.560364 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857246 1.890514 2.131684 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.163437 -0.860988 2.848143 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.576574 -0.425609 1.418754 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.009641 0.017061 -0.012240 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.166376 6.103450 4.987273 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.714979 6.631592 3.589893 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.069537 7.100499 2.048114 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.288414 4.209409 2.847155 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.784916 4.587662 1.279334 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.857690 5.078680 0.001382 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.996204 1.875023 2.132248 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442382 2.315637 0.703226 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731185 -0.429958 1.425507 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.145289 0.008233 0.019296 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.165935 6.977015 2.132266 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.572544 7.408938 0.718642 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.864701 4.645701 1.417306 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.305005 5.082500 -0.007316 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.583058 2.314973 0.705588 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.726319 7.414281 0.706060 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.292147 -0.158971 4.621397 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.379684 7.739903 3.924219 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.355720 4.949701 4.589009 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.142355 2.621752 3.919371 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.836911 -0.141464 4.613135 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.797321 7.625144 3.886456 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.888722 8.127399 2.485208 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.291080 8.556615 1.075330 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.626309 4.954420 4.574511 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.035100 2.704651 3.887735 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.651393 3.009249 2.480360 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.143305 3.496721 1.069800 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.854696 0.740006 1.783182 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.873508 1.161835 0.356579 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.683625 8.044501 2.516844 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.899903 8.649597 1.018283 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.711622 6.385065 8.174656 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.636994 5.799450 1.815570 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015112 6.246056 0.356045 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.516046 3.124007 2.518122 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.027827 3.550487 1.137517 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.580364 1.312835 8.195266 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.274361 0.722499 1.791444 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.716337 1.174590 0.363837 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.447086 6.380329 8.191116 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.294538 6.821658 6.748751 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.690898 7.198664 5.267062 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.345034 5.794731 1.830068 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.851503 6.220083 0.441789 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.534747 1.287477 8.103644 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.163279 1.749428 6.769362 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.618628 2.099554 5.386296 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.436057 -0.580800 6.048000 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.902703 6.847016 6.840374 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.424580 7.252431 5.334779 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296387 4.503095 6.048534 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.009635 1.754164 6.752902 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.572355 2.192536 5.329249 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.721113 -0.593555 6.040742 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.867222 4.529068 5.962790 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:37:17 56.268170 -3.44 -0.0000
+iter: 2 20:37:22 56.267812 -4.50 -3.55 -0.0000
+iter: 3 20:37:26 56.268212c -5.49 -3.57 -0.0000
+iter: 4 20:37:31 56.268513c -5.44 -3.68 -0.0000
+iter: 5 20:37:35 56.268609c -6.22 -3.96 -0.0000
+iter: 6 20:37:40 56.268610c -6.93 -4.46c -0.0000
+iter: 7 20:37:44 56.268612c -6.84 -4.55c -0.0000
+iter: 8 20:37:48 56.268616c -7.33 -4.77c -0.0000
+iter: 9 20:37:53 56.268616c -8.01c -4.98c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.390762, -3.125767, -0.249231) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1301.174074
+Potential: +1832.171605
+External: +0.000000
+XC: -485.540196
+Entropy (-ST): -0.000132
+Local: +10.811347
+SIC: +0.000000
+--------------------------
+Free energy: +56.268550
+Extrapolated: +56.268616
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.18929 1.00000 -67.18929 1.00000
+ 1 -67.18919 1.00000 -67.18919 1.00000
+ 2 -67.18470 1.00000 -67.18470 1.00000
+ 3 -67.18424 1.00000 -67.18424 1.00000
+ 4 -67.18418 1.00000 -67.18418 1.00000
+ 5 -67.18410 1.00000 -67.18410 1.00000
+ 6 -66.90495 1.00000 -66.90495 1.00000
+ 7 -66.90283 1.00000 -66.90283 1.00000
+ 8 -66.90248 1.00000 -66.90248 1.00000
+ 9 -66.90181 1.00000 -66.90181 1.00000
+ 10 -66.90154 1.00000 -66.90154 1.00000
+ 11 -66.90142 1.00000 -66.90142 1.00000
+ 12 -66.90049 1.00000 -66.90049 1.00000
+ 13 -66.90044 1.00000 -66.90044 1.00000
+ 14 -66.89932 1.00000 -66.89932 1.00000
+ 15 -66.89831 1.00000 -66.89831 1.00000
+ 16 -66.89754 1.00000 -66.89754 1.00000
+ 17 -66.89697 1.00000 -66.89697 1.00000
+ 18 -66.89393 1.00000 -66.89393 1.00000
+ 19 -66.89387 1.00000 -66.89387 1.00000
+ 20 -66.89346 1.00000 -66.89346 1.00000
+ 21 -66.89337 1.00000 -66.89337 1.00000
+ 22 -66.89225 1.00000 -66.89225 1.00000
+ 23 -66.89170 1.00000 -66.89170 1.00000
+ 24 -66.89124 1.00000 -66.89124 1.00000
+ 25 -66.89114 1.00000 -66.89114 1.00000
+ 26 -66.88042 1.00000 -66.88042 1.00000
+ 27 -66.87947 1.00000 -66.87947 1.00000
+ 28 -66.87895 1.00000 -66.87895 1.00000
+ 29 -66.87834 1.00000 -66.87834 1.00000
+ 30 -66.80548 1.00000 -66.80548 1.00000
+ 31 -66.80505 1.00000 -66.80505 1.00000
+ 32 -66.80458 1.00000 -66.80458 1.00000
+ 33 -66.80456 1.00000 -66.80456 1.00000
+ 34 -66.77803 1.00000 -66.77803 1.00000
+ 35 -66.77781 1.00000 -66.77781 1.00000
+ 36 -66.75775 1.00000 -66.75775 1.00000
+ 37 -66.75750 1.00000 -66.75750 1.00000
+ 38 -66.70750 1.00000 -66.70750 1.00000
+ 39 -66.70706 1.00000 -66.70706 1.00000
+ 40 -66.70655 1.00000 -66.70655 1.00000
+ 41 -66.70654 1.00000 -66.70654 1.00000
+ 42 -66.63129 1.00000 -66.63129 1.00000
+ 43 -66.63049 1.00000 -66.63049 1.00000
+ 44 -66.62939 1.00000 -66.62939 1.00000
+ 45 -66.62902 1.00000 -66.62902 1.00000
+ 46 -66.62452 1.00000 -66.62452 1.00000
+ 47 -66.62437 1.00000 -66.62437 1.00000
+ 48 -33.99751 1.00000 -33.99751 1.00000
+ 49 -33.99126 1.00000 -33.99126 1.00000
+ 50 -33.98453 1.00000 -33.98453 1.00000
+ 51 -33.98429 1.00000 -33.98429 1.00000
+ 52 -33.98333 1.00000 -33.98333 1.00000
+ 53 -33.97953 1.00000 -33.97953 1.00000
+ 54 -33.90433 1.00000 -33.90433 1.00000
+ 55 -33.90223 1.00000 -33.90223 1.00000
+ 56 -33.90034 1.00000 -33.90034 1.00000
+ 57 -33.89717 1.00000 -33.89717 1.00000
+ 58 -33.89356 1.00000 -33.89356 1.00000
+ 59 -33.89223 1.00000 -33.89223 1.00000
+ 60 -33.89131 1.00000 -33.89131 1.00000
+ 61 -33.89057 1.00000 -33.89057 1.00000
+ 62 -33.89001 1.00000 -33.89001 1.00000
+ 63 -33.88559 1.00000 -33.88559 1.00000
+ 64 -33.88328 1.00000 -33.88328 1.00000
+ 65 -33.88156 1.00000 -33.88156 1.00000
+ 66 -33.67943 1.00000 -33.67943 1.00000
+ 67 -33.66723 1.00000 -33.66723 1.00000
+ 68 -33.66707 1.00000 -33.66707 1.00000
+ 69 -33.66397 1.00000 -33.66397 1.00000
+ 70 -33.66375 1.00000 -33.66375 1.00000
+ 71 -33.66292 1.00000 -33.66292 1.00000
+ 72 -33.66174 1.00000 -33.66174 1.00000
+ 73 -33.66077 1.00000 -33.66077 1.00000
+ 74 -33.66075 1.00000 -33.66075 1.00000
+ 75 -33.65795 1.00000 -33.65795 1.00000
+ 76 -33.65720 1.00000 -33.65720 1.00000
+ 77 -33.65661 1.00000 -33.65661 1.00000
+ 78 -33.65586 1.00000 -33.65586 1.00000
+ 79 -33.65435 1.00000 -33.65435 1.00000
+ 80 -33.65416 1.00000 -33.65416 1.00000
+ 81 -33.65355 1.00000 -33.65355 1.00000
+ 82 -33.65348 1.00000 -33.65348 1.00000
+ 83 -33.65146 1.00000 -33.65146 1.00000
+ 84 -33.64857 1.00000 -33.64857 1.00000
+ 85 -33.64713 1.00000 -33.64713 1.00000
+ 86 -33.64553 1.00000 -33.64553 1.00000
+ 87 -33.64525 1.00000 -33.64525 1.00000
+ 88 -33.64482 1.00000 -33.64482 1.00000
+ 89 -33.64295 1.00000 -33.64295 1.00000
+ 90 -33.64276 1.00000 -33.64276 1.00000
+ 91 -33.64250 1.00000 -33.64250 1.00000
+ 92 -33.64250 1.00000 -33.64250 1.00000
+ 93 -33.64039 1.00000 -33.64039 1.00000
+ 94 -33.64031 1.00000 -33.64031 1.00000
+ 95 -33.64028 1.00000 -33.64028 1.00000
+ 96 -33.63895 1.00000 -33.63895 1.00000
+ 97 -33.63709 1.00000 -33.63709 1.00000
+ 98 -33.63593 1.00000 -33.63593 1.00000
+ 99 -33.63417 1.00000 -33.63417 1.00000
+ 100 -33.63372 1.00000 -33.63372 1.00000
+ 101 -33.63368 1.00000 -33.63368 1.00000
+ 102 -33.63141 1.00000 -33.63141 1.00000
+ 103 -33.63125 1.00000 -33.63125 1.00000
+ 104 -33.63014 1.00000 -33.63014 1.00000
+ 105 -33.62900 1.00000 -33.62900 1.00000
+ 106 -33.62853 1.00000 -33.62853 1.00000
+ 107 -33.62818 1.00000 -33.62818 1.00000
+ 108 -33.62671 1.00000 -33.62671 1.00000
+ 109 -33.62619 1.00000 -33.62619 1.00000
+ 110 -33.62550 1.00000 -33.62550 1.00000
+ 111 -33.62532 1.00000 -33.62532 1.00000
+ 112 -33.62441 1.00000 -33.62441 1.00000
+ 113 -33.62440 1.00000 -33.62440 1.00000
+ 114 -33.62357 1.00000 -33.62357 1.00000
+ 115 -33.62247 1.00000 -33.62247 1.00000
+ 116 -33.62035 1.00000 -33.62035 1.00000
+ 117 -33.61677 1.00000 -33.61677 1.00000
+ 118 -33.61525 1.00000 -33.61525 1.00000
+ 119 -33.61489 1.00000 -33.61489 1.00000
+ 120 -33.61426 1.00000 -33.61426 1.00000
+ 121 -33.61227 1.00000 -33.61227 1.00000
+ 122 -33.61201 1.00000 -33.61201 1.00000
+ 123 -33.61133 1.00000 -33.61133 1.00000
+ 124 -33.61096 1.00000 -33.61096 1.00000
+ 125 -33.60991 1.00000 -33.60991 1.00000
+ 126 -33.60819 1.00000 -33.60819 1.00000
+ 127 -33.60799 1.00000 -33.60799 1.00000
+ 128 -33.60789 1.00000 -33.60789 1.00000
+ 129 -33.60737 1.00000 -33.60737 1.00000
+ 130 -33.60524 1.00000 -33.60524 1.00000
+ 131 -33.60491 1.00000 -33.60491 1.00000
+ 132 -33.60157 1.00000 -33.60157 1.00000
+ 133 -33.60039 1.00000 -33.60039 1.00000
+ 134 -33.59742 1.00000 -33.59742 1.00000
+ 135 -33.59636 1.00000 -33.59636 1.00000
+ 136 -33.59241 1.00000 -33.59241 1.00000
+ 137 -33.58822 1.00000 -33.58822 1.00000
+ 138 -33.54478 1.00000 -33.54478 1.00000
+ 139 -33.54366 1.00000 -33.54366 1.00000
+ 140 -33.54355 1.00000 -33.54355 1.00000
+ 141 -33.54263 1.00000 -33.54263 1.00000
+ 142 -33.54148 1.00000 -33.54148 1.00000
+ 143 -33.54081 1.00000 -33.54081 1.00000
+ 144 -33.53895 1.00000 -33.53895 1.00000
+ 145 -33.53890 1.00000 -33.53890 1.00000
+ 146 -33.52946 1.00000 -33.52946 1.00000
+ 147 -33.52912 1.00000 -33.52912 1.00000
+ 148 -33.52840 1.00000 -33.52840 1.00000
+ 149 -33.52829 1.00000 -33.52829 1.00000
+ 150 -33.51856 1.00000 -33.51856 1.00000
+ 151 -33.51746 1.00000 -33.51746 1.00000
+ 152 -33.51430 1.00000 -33.51430 1.00000
+ 153 -33.51403 1.00000 -33.51403 1.00000
+ 154 -33.50343 1.00000 -33.50343 1.00000
+ 155 -33.50256 1.00000 -33.50256 1.00000
+ 156 -33.49872 1.00000 -33.49872 1.00000
+ 157 -33.49764 1.00000 -33.49764 1.00000
+ 158 -33.49534 1.00000 -33.49534 1.00000
+ 159 -33.49514 1.00000 -33.49514 1.00000
+ 160 -33.48239 1.00000 -33.48239 1.00000
+ 161 -33.48158 1.00000 -33.48158 1.00000
+ 162 -33.44935 1.00000 -33.44935 1.00000
+ 163 -33.44895 1.00000 -33.44895 1.00000
+ 164 -33.44885 1.00000 -33.44885 1.00000
+ 165 -33.44702 1.00000 -33.44702 1.00000
+ 166 -33.44247 1.00000 -33.44247 1.00000
+ 167 -33.44233 1.00000 -33.44233 1.00000
+ 168 -33.44196 1.00000 -33.44196 1.00000
+ 169 -33.44139 1.00000 -33.44139 1.00000
+ 170 -33.44094 1.00000 -33.44094 1.00000
+ 171 -33.44074 1.00000 -33.44074 1.00000
+ 172 -33.44058 1.00000 -33.44058 1.00000
+ 173 -33.44026 1.00000 -33.44026 1.00000
+ 174 -33.37956 1.00000 -33.37956 1.00000
+ 175 -33.37686 1.00000 -33.37686 1.00000
+ 176 -33.36758 1.00000 -33.36758 1.00000
+ 177 -33.36560 1.00000 -33.36560 1.00000
+ 178 -33.36342 1.00000 -33.36342 1.00000
+ 179 -33.36310 1.00000 -33.36310 1.00000
+ 180 -33.36303 1.00000 -33.36303 1.00000
+ 181 -33.36261 1.00000 -33.36261 1.00000
+ 182 -33.36152 1.00000 -33.36152 1.00000
+ 183 -33.36127 1.00000 -33.36127 1.00000
+ 184 -33.35965 1.00000 -33.35965 1.00000
+ 185 -33.35857 1.00000 -33.35857 1.00000
+ 186 -33.35834 1.00000 -33.35834 1.00000
+ 187 -33.35780 1.00000 -33.35780 1.00000
+ 188 -33.35717 1.00000 -33.35717 1.00000
+ 189 -33.35692 1.00000 -33.35692 1.00000
+ 190 -33.35212 1.00000 -33.35212 1.00000
+ 191 -33.35178 1.00000 -33.35178 1.00000
+ 192 -14.46726 1.00000 -14.46726 1.00000
+ 193 -14.05307 1.00000 -14.05307 1.00000
+ 194 -14.00705 1.00000 -14.00705 1.00000
+ 195 -13.99920 1.00000 -13.99920 1.00000
+ 196 -13.96841 1.00000 -13.96841 1.00000
+ 197 -13.91699 1.00000 -13.91699 1.00000
+ 198 -13.88558 1.00000 -13.88558 1.00000
+ 199 -13.86684 1.00000 -13.86684 1.00000
+ 200 -13.82717 1.00000 -13.82717 1.00000
+ 201 -13.80465 1.00000 -13.80465 1.00000
+ 202 -13.79500 1.00000 -13.79500 1.00000
+ 203 -13.76604 1.00000 -13.76604 1.00000
+ 204 -13.74060 1.00000 -13.74060 1.00000
+ 205 -13.67737 1.00000 -13.67737 1.00000
+ 206 -13.65304 1.00000 -13.65304 1.00000
+ 207 -13.62584 1.00000 -13.62584 1.00000
+ 208 -13.57449 1.00000 -13.57449 1.00000
+ 209 -13.56637 1.00000 -13.56637 1.00000
+ 210 -13.54317 1.00000 -13.54317 1.00000
+ 211 -13.51712 1.00000 -13.51712 1.00000
+ 212 -13.50849 1.00000 -13.50849 1.00000
+ 213 -13.48555 1.00000 -13.48555 1.00000
+ 214 -13.47176 1.00000 -13.47176 1.00000
+ 215 -13.45812 1.00000 -13.45812 1.00000
+ 216 -13.45427 1.00000 -13.45427 1.00000
+ 217 -13.43525 1.00000 -13.43525 1.00000
+ 218 -13.42052 1.00000 -13.42052 1.00000
+ 219 -13.41325 1.00000 -13.41325 1.00000
+ 220 -13.39336 1.00000 -13.39336 1.00000
+ 221 -13.34004 1.00000 -13.34004 1.00000
+ 222 -13.32316 1.00000 -13.32316 1.00000
+ 223 -13.31325 1.00000 -13.31325 1.00000
+ 224 -13.30116 1.00000 -13.30116 1.00000
+ 225 -13.29605 1.00000 -13.29605 1.00000
+ 226 -13.27956 1.00000 -13.27956 1.00000
+ 227 -13.27399 1.00000 -13.27399 1.00000
+ 228 -13.24818 1.00000 -13.24818 1.00000
+ 229 -13.24176 1.00000 -13.24176 1.00000
+ 230 -13.22858 1.00000 -13.22858 1.00000
+ 231 -13.22650 1.00000 -13.22650 1.00000
+ 232 -13.22366 1.00000 -13.22366 1.00000
+ 233 -13.21031 1.00000 -13.21031 1.00000
+ 234 -13.20561 1.00000 -13.20561 1.00000
+ 235 -13.17563 1.00000 -13.17563 1.00000
+ 236 -13.16431 1.00000 -13.16431 1.00000
+ 237 -13.14901 1.00000 -13.14901 1.00000
+ 238 -13.12218 1.00000 -13.12218 1.00000
+ 239 0.35679 1.00000 0.35679 1.00000
+ 240 0.36282 1.00000 0.36282 1.00000
+ 241 0.36309 1.00000 0.36309 1.00000
+ 242 0.37705 1.00000 0.37705 1.00000
+ 243 0.81774 1.00000 0.81774 1.00000
+ 244 0.82128 1.00000 0.82128 1.00000
+ 245 0.82283 1.00000 0.82283 1.00000
+ 246 1.06443 1.00000 1.06443 1.00000
+ 247 1.18722 1.00000 1.18722 1.00000
+ 248 1.19864 1.00000 1.19864 1.00000
+ 249 1.30461 1.00000 1.30461 1.00000
+ 250 1.31589 1.00000 1.31589 1.00000
+ 251 1.32288 1.00000 1.32288 1.00000
+ 252 1.38139 1.00000 1.38139 1.00000
+ 253 1.42443 1.00000 1.42443 1.00000
+ 254 1.42671 1.00000 1.42671 1.00000
+ 255 1.49034 1.00000 1.49034 1.00000
+ 256 1.50344 1.00000 1.50344 1.00000
+ 257 1.51330 1.00000 1.51330 1.00000
+ 258 1.53232 1.00000 1.53232 1.00000
+ 259 1.53912 1.00000 1.53912 1.00000
+ 260 1.54416 1.00000 1.54416 1.00000
+ 261 1.54464 1.00000 1.54464 1.00000
+ 262 1.55659 1.00000 1.55659 1.00000
+ 263 1.59248 1.00000 1.59248 1.00000
+ 264 1.61461 1.00000 1.61461 1.00000
+ 265 1.65184 1.00000 1.65184 1.00000
+ 266 1.66274 1.00000 1.66274 1.00000
+ 267 1.67691 1.00000 1.67691 1.00000
+ 268 1.69432 1.00000 1.69432 1.00000
+ 269 1.71956 1.00000 1.71956 1.00000
+ 270 1.80166 1.00000 1.80166 1.00000
+ 271 1.81729 1.00000 1.81729 1.00000
+ 272 1.92322 1.00000 1.92322 1.00000
+ 273 1.97964 1.00000 1.97964 1.00000
+ 274 1.98485 1.00000 1.98485 1.00000
+ 275 2.07780 1.00000 2.07780 1.00000
+ 276 2.09075 1.00000 2.09075 1.00000
+ 277 2.10854 1.00000 2.10854 1.00000
+ 278 2.17596 1.00000 2.17596 1.00000
+ 279 2.26189 1.00000 2.26189 1.00000
+ 280 2.30393 1.00000 2.30393 1.00000
+ 281 2.37346 1.00000 2.37346 1.00000
+ 282 2.41970 1.00000 2.41970 1.00000
+ 283 2.42627 1.00000 2.42627 1.00000
+ 284 2.43758 1.00000 2.43758 1.00000
+ 285 2.47399 1.00000 2.47399 1.00000
+ 286 2.49489 1.00000 2.49489 1.00000
+ 287 2.51916 1.00000 2.51916 1.00000
+ 288 2.59610 1.00000 2.59610 1.00000
+ 289 2.60455 1.00000 2.60455 1.00000
+ 290 2.65666 1.00000 2.65666 1.00000
+ 291 2.70184 1.00000 2.70184 1.00000
+ 292 2.72870 1.00000 2.72870 1.00000
+ 293 2.75605 1.00000 2.75605 1.00000
+ 294 2.76039 1.00000 2.76039 1.00000
+ 295 2.89088 1.00000 2.89088 1.00000
+ 296 2.93531 1.00000 2.93531 1.00000
+ 297 2.95453 1.00000 2.95453 1.00000
+ 298 3.06817 1.00000 3.06817 1.00000
+ 299 3.16084 1.00000 3.16084 1.00000
+ 300 3.21198 1.00000 3.21198 1.00000
+ 301 3.27165 1.00000 3.27165 1.00000
+ 302 3.27567 1.00000 3.27567 1.00000
+ 303 3.30369 1.00000 3.30369 1.00000
+ 304 3.30873 1.00000 3.30873 1.00000
+ 305 3.41845 1.00000 3.41845 1.00000
+ 306 3.50740 1.00000 3.50740 1.00000
+ 307 3.57779 1.00000 3.57779 1.00000
+ 308 3.63284 1.00000 3.63284 1.00000
+ 309 3.63650 1.00000 3.63650 1.00000
+ 310 3.96320 1.00000 3.96320 1.00000
+ 311 4.00410 1.00000 4.00410 1.00000
+ 312 4.00546 1.00000 4.00546 1.00000
+ 313 4.02800 1.00000 4.02800 1.00000
+ 314 4.03460 1.00000 4.03460 1.00000
+ 315 4.05906 1.00000 4.05906 1.00000
+ 316 4.07254 1.00000 4.07254 1.00000
+ 317 4.07496 1.00000 4.07496 1.00000
+ 318 4.08629 1.00000 4.08629 1.00000
+ 319 4.11834 1.00000 4.11834 1.00000
+ 320 4.11894 1.00000 4.11894 1.00000
+ 321 4.16397 1.00000 4.16397 1.00000
+ 322 4.16990 1.00000 4.16990 1.00000
+ 323 4.17742 1.00000 4.17742 1.00000
+ 324 4.23568 1.00000 4.23568 1.00000
+ 325 4.24215 1.00000 4.24215 1.00000
+ 326 4.25055 1.00000 4.25055 1.00000
+ 327 4.26581 1.00000 4.26581 1.00000
+ 328 4.28205 1.00000 4.28205 1.00000
+ 329 4.28389 1.00000 4.28389 1.00000
+ 330 4.29967 1.00000 4.29967 1.00000
+ 331 4.30433 1.00000 4.30433 1.00000
+ 332 4.31409 1.00000 4.31409 1.00000
+ 333 4.32016 1.00000 4.32016 1.00000
+ 334 4.32105 1.00000 4.32105 1.00000
+ 335 4.33427 1.00000 4.33427 1.00000
+ 336 4.34688 1.00000 4.34688 1.00000
+ 337 4.36227 1.00000 4.36227 1.00000
+ 338 4.41086 1.00000 4.41086 1.00000
+ 339 4.41505 1.00000 4.41505 1.00000
+ 340 4.45319 1.00000 4.45319 1.00000
+ 341 4.45998 1.00000 4.45998 1.00000
+ 342 4.48260 1.00000 4.48260 1.00000
+ 343 4.50840 1.00000 4.50840 1.00000
+ 344 4.54802 1.00000 4.54802 1.00000
+ 345 4.57287 1.00000 4.57287 1.00000
+ 346 4.57883 1.00000 4.57883 1.00000
+ 347 4.59207 1.00000 4.59207 1.00000
+ 348 4.59297 1.00000 4.59297 1.00000
+ 349 4.62160 1.00000 4.62160 1.00000
+ 350 4.64863 1.00000 4.64863 1.00000
+ 351 4.65568 1.00000 4.65568 1.00000
+ 352 4.65938 1.00000 4.65938 1.00000
+ 353 4.67999 1.00000 4.67999 1.00000
+ 354 4.69775 1.00000 4.69775 1.00000
+ 355 4.70195 1.00000 4.70195 1.00000
+ 356 4.75915 1.00000 4.75915 1.00000
+ 357 4.76358 1.00000 4.76358 1.00000
+ 358 4.79068 1.00000 4.79068 1.00000
+ 359 4.80619 1.00000 4.80619 1.00000
+ 360 4.82645 1.00000 4.82645 1.00000
+ 361 4.83653 1.00000 4.83653 1.00000
+ 362 4.84286 1.00000 4.84286 1.00000
+ 363 4.84881 1.00000 4.84881 1.00000
+ 364 4.86031 1.00000 4.86031 1.00000
+ 365 4.87847 1.00000 4.87847 1.00000
+ 366 4.97705 1.00000 4.97705 1.00000
+ 367 4.98623 1.00000 4.98623 1.00000
+ 368 4.99977 1.00000 4.99977 1.00000
+ 369 5.06940 1.00000 5.06940 1.00000
+ 370 5.07958 1.00000 5.07958 1.00000
+ 371 5.11932 1.00000 5.11932 1.00000
+ 372 5.13908 1.00000 5.13908 1.00000
+ 373 5.17933 1.00000 5.17933 1.00000
+ 374 5.18122 1.00000 5.18122 1.00000
+ 375 5.25956 1.00000 5.25956 1.00000
+ 376 5.33132 1.00000 5.33132 1.00000
+ 377 5.33570 1.00000 5.33570 1.00000
+ 378 5.33584 1.00000 5.33584 1.00000
+ 379 5.39201 0.99999 5.39201 0.99999
+ 380 7.62773 0.00003 7.62773 0.00003
+ 381 9.47768 0.00000 9.47768 0.00000
+ 382 11.43871 0.00000 11.43871 0.00000
+ 383 11.74799 0.00000 11.74799 0.00000
+ 384 11.81855 0.00000 11.81855 0.00000
+ 385 11.91968 0.00000 11.91968 0.00000
+ 386 12.33137 0.00000 12.33137 0.00000
+ 387 12.40013 0.00000 12.40013 0.00000
+ 388 12.43794 0.00000 12.43794 0.00000
+ 389 12.47945 0.00000 12.47945 0.00000
+ 390 12.55615 0.00000 12.55615 0.00000
+ 391 12.56853 0.00000 12.56853 0.00000
+ 392 12.56868 0.00000 12.56868 0.00000
+ 393 12.60693 0.00000 12.60693 0.00000
+ 394 12.89935 0.00000 12.89935 0.00000
+ 395 13.11731 0.00000 13.11731 0.00000
+ 396 13.19484 0.00000 13.19484 0.00000
+ 397 13.23621 0.00000 13.23621 0.00000
+ 398 13.43650 0.00000 13.43650 0.00000
+ 399 13.59009 0.00000 13.59009 0.00000
+ 400 13.86754 0.00000 13.86754 0.00000
+ 401 13.93039 0.00000 13.93039 0.00000
+ 402 14.00724 0.00000 14.00724 0.00000
+ 403 14.07187 0.00000 14.07187 0.00000
+ 404 14.12224 0.00000 14.12224 0.00000
+ 405 14.13879 0.00000 14.13879 0.00000
+ 406 14.16988 0.00000 14.16988 0.00000
+ 407 14.34974 0.00000 14.34974 0.00000
+ 408 14.48315 0.00000 14.48315 0.00000
+ 409 14.49880 0.00000 14.49880 0.00000
+ 410 14.50812 0.00000 14.50812 0.00000
+ 411 14.52366 0.00000 14.52366 0.00000
+ 412 14.71484 0.00000 14.71484 0.00000
+ 413 14.76850 0.00000 14.76850 0.00000
+ 414 14.79620 0.00000 14.79620 0.00000
+ 415 14.81476 0.00000 14.81476 0.00000
+ 416 14.96560 0.00000 14.96560 0.00000
+ 417 14.97484 0.00000 14.97484 0.00000
+ 418 15.01870 0.00000 15.01870 0.00000
+ 419 15.19229 0.00000 15.19229 0.00000
+ 420 15.23681 0.00000 15.23681 0.00000
+ 421 15.23960 0.00000 15.23960 0.00000
+ 422 15.31112 0.00000 15.31112 0.00000
+ 423 15.35419 0.00000 15.35419 0.00000
+ 424 15.40317 0.00000 15.40317 0.00000
+ 425 15.44315 0.00000 15.44315 0.00000
+ 426 15.47943 0.00000 15.47943 0.00000
+ 427 15.57852 0.00000 15.57852 0.00000
+ 428 15.60783 0.00000 15.60783 0.00000
+ 429 15.71798 0.00000 15.71798 0.00000
+ 430 15.77478 0.00000 15.77478 0.00000
+ 431 15.90616 0.00000 15.90616 0.00000
+ 432 15.94301 0.00000 15.94301 0.00000
+ 433 16.00926 0.00000 16.00926 0.00000
+ 434 16.21478 0.00000 16.21478 0.00000
+ 435 16.29803 0.00000 16.29803 0.00000
+ 436 16.31768 0.00000 16.31768 0.00000
+ 437 16.36822 0.00000 16.36822 0.00000
+ 438 16.41292 0.00000 16.41292 0.00000
+ 439 16.42243 0.00000 16.42243 0.00000
+ 440 16.50017 0.00000 16.50017 0.00000
+ 441 16.55795 0.00000 16.55795 0.00000
+ 442 16.63804 0.00000 16.63804 0.00000
+ 443 16.66655 0.00000 16.66655 0.00000
+ 444 16.69573 0.00000 16.69573 0.00000
+ 445 16.77298 0.00000 16.77298 0.00000
+ 446 16.78198 0.00000 16.78198 0.00000
+ 447 16.82672 0.00000 16.82672 0.00000
+ 448 16.90927 0.00000 16.90927 0.00000
+ 449 16.99312 0.00000 16.99312 0.00000
+ 450 17.02013 0.00000 17.02013 0.00000
+ 451 17.04031 0.00000 17.04031 0.00000
+ 452 17.11015 0.00000 17.11015 0.00000
+ 453 17.11690 0.00000 17.11690 0.00000
+ 454 17.18056 0.00000 17.18056 0.00000
+ 455 17.20425 0.00000 17.20425 0.00000
+ 456 17.24275 0.00000 17.24275 0.00000
+ 457 17.28748 0.00000 17.28748 0.00000
+ 458 17.29817 0.00000 17.29818 0.00000
+ 459 17.31148 0.00000 17.31148 0.00000
+
+Fermi level: 6.57274
+
+Gap: 2.236 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.06365 0.03128 -0.01472
+ 1 Mg -0.00586 -0.04953 0.01068
+ 2 Mg -0.04386 0.03302 -0.02609
+ 3 Mg 0.05212 0.00652 -0.04160
+ 4 Mg 0.00586 0.04953 -0.01068
+ 5 Mg 0.04934 0.02929 -0.07435
+ 6 Mg -0.06365 -0.03128 0.01472
+ 7 Mg 0.01014 -0.04273 0.04404
+ 8 Mg 0.09366 -0.00512 -0.00459
+ 9 Mg -0.05212 -0.00652 0.04160
+ 10 Mg -0.00911 -0.01409 0.05519
+ 11 Mg 0.04386 -0.03302 0.02609
+ 12 Mg -0.03060 -0.01350 0.06354
+ 13 Mg -0.05383 0.00345 -0.02045
+ 14 Mg 0.03144 -0.05681 0.03956
+ 15 Mg 0.08097 -0.02526 0.01160
+ 16 Mg -0.04223 0.03730 -0.02632
+ 17 Mg 0.05195 -0.01174 -0.04909
+ 18 Mg -0.01511 0.07274 -0.00509
+ 19 Mg 0.02448 0.04309 -0.06981
+ 20 Mg 0.04376 -0.01620 0.07430
+ 21 Mg -0.04337 0.03206 0.09912
+ 22 Mg -0.07134 -0.00373 -0.00726
+ 23 Mg 0.00804 -0.03908 0.04586
+ 24 Mg 0.05241 -0.09187 0.06681
+ 25 Mg -0.09563 -0.05556 -0.02238
+ 26 Mg -0.02434 0.04443 0.00599
+ 27 Mg -0.02448 -0.04309 0.06981
+ 28 Mg 0.01511 -0.07274 0.00509
+ 29 Mg 0.04223 -0.03730 0.02632
+ 30 Mg -0.08097 0.02526 -0.01160
+ 31 Mg -0.03144 0.05681 -0.03956
+ 32 Mg 0.06216 0.01280 -0.02149
+ 33 Mg 0.09563 0.05556 0.02238
+ 34 Mg -0.05241 0.09187 -0.06681
+ 35 Mg 0.07134 0.00373 0.00726
+ 36 Mg 0.04337 -0.03206 -0.09912
+ 37 Mg -0.04376 0.01620 -0.07430
+ 38 Mg -0.09366 0.00512 0.00459
+ 39 Mg -0.01014 0.04273 -0.04404
+ 40 Mg 0.02434 -0.04443 -0.00599
+ 41 Mg -0.04934 -0.02929 0.07435
+ 42 Mg 0.05383 -0.00345 0.02045
+ 43 Mg 0.03060 0.01350 -0.06354
+ 44 Mg -0.06216 -0.01280 0.02149
+ 45 Mg 0.00911 0.01409 -0.05519
+ 46 Mg -0.05195 0.01174 0.04909
+ 47 Mg -0.00804 0.03908 -0.04586
+ 48 O 0.01518 -0.07582 -0.00126
+ 49 O -0.02349 -0.04873 -0.02499
+ 50 O 0.02180 -0.00125 0.02561
+ 51 O -0.06480 -0.00545 0.00403
+ 52 O 0.08053 0.01361 -0.04446
+ 53 O 0.00000 0.00000 0.00000
+ 54 O -0.00982 0.03083 0.01041
+ 55 O 0.06480 0.00545 -0.00403
+ 56 O -0.04989 -0.01305 0.05445
+ 57 O 0.01611 0.00272 -0.00889
+ 58 O 0.00000 -0.00000 -0.00000
+ 59 O -0.00571 -0.03345 -0.00183
+ 60 O 0.02349 0.04873 0.02499
+ 61 O -0.07335 -0.00778 0.01358
+ 62 O -0.00000 -0.00000 -0.00000
+ 63 O -0.01518 0.07582 0.00126
+ 64 O -0.01300 -0.00220 0.00718
+ 65 O 0.00571 0.03345 0.00183
+ 66 O 0.01507 -0.03879 0.01543
+ 67 O -0.04325 0.02082 -0.04098
+ 68 O -0.02180 0.00125 -0.02561
+ 69 O 0.00423 0.00071 -0.00233
+ 70 O 0.00982 -0.03083 -0.01041
+ 71 O -0.01819 -0.03839 -0.04471
+ 72 O 0.01759 -0.02516 0.05515
+ 73 O -0.08053 -0.01361 0.04446
+ 74 O -0.01059 0.07659 -0.00127
+ 75 O -0.00000 0.00000 -0.00000
+ 76 O -0.03712 -0.01178 0.05224
+ 77 O -0.01759 0.02516 -0.05515
+ 78 O 0.01819 0.03839 0.04471
+ 79 O -0.01611 -0.00272 0.00889
+ 80 O -0.01063 0.00314 -0.03178
+ 81 O 0.00000 -0.00000 0.00000
+ 82 O -0.00341 0.04418 0.03984
+ 83 O 0.04325 -0.02082 0.04098
+ 84 O -0.01507 0.03879 -0.01543
+ 85 O 0.00000 0.00000 0.00000
+ 86 O 0.01300 0.00220 -0.00718
+ 87 O 0.00341 -0.04418 -0.03984
+ 88 O 0.07335 0.00778 -0.01358
+ 89 O -0.00000 -0.00000 0.00000
+ 90 O -0.00423 -0.00071 0.00233
+ 91 O 0.03712 0.01178 -0.05224
+ 92 O 0.04989 0.01305 -0.05445
+ 93 O 0.01059 -0.07659 0.00127
+ 94 O 0.01063 -0.00314 0.03178
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MO OMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.290352 0.139233 7.811898 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575878 -2.172320 7.115709 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.160745 5.239214 7.817911 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.434313 2.903585 7.101637 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857153 0.138697 7.828309 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.704322 0.572430 6.379888 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.571627 -2.172856 7.132120 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.004705 -1.735998 5.705062 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.552622 -1.291985 4.272400 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.003137 5.230908 7.842380 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.586820 5.667137 6.415008 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.723294 2.895279 7.126106 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.853965 3.339226 5.687310 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.862418 3.771099 4.271003 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.449739 0.559443 6.420226 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.865358 1.005086 4.987440 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.729298 1.442898 3.554430 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.171062 -1.733471 5.697095 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.580251 -1.307455 4.273599 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.005027 -0.859664 2.839844 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.577931 5.670922 6.406079 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.066151 6.161711 5.126674 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.571149 6.540458 3.556938 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.305242 3.331708 5.700736 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.789266 3.647380 4.357893 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.997361 4.117156 2.813846 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.018713 1.011159 4.978857 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.442478 1.440699 3.564735 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857199 1.888491 2.130979 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.166749 -0.861863 2.850149 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.572092 -0.424051 1.417139 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.012288 0.021592 -0.015648 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.169399 6.105226 4.986869 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.716086 6.631995 3.590733 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.070541 7.101771 2.046686 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.289875 4.208693 2.847641 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.784877 4.587440 1.277905 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859206 5.078229 -0.001500 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.990073 1.873020 2.132179 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.442155 2.317034 0.699517 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731090 -0.430124 1.425722 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.141773 0.008605 0.024691 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.168660 6.978052 2.133576 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.572691 7.409925 0.717269 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.861678 4.643925 1.417710 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.305545 5.082015 -0.010429 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.578740 2.314507 0.707484 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.725835 7.417443 0.703843 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.290871 -0.163127 4.619733 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.389142 7.742745 3.924179 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.356693 4.949611 4.590486 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.138435 2.623730 3.919915 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.831267 -0.140510 4.610019 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.797611 7.626786 3.886819 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.892642 8.125421 2.484664 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.288246 8.553120 1.077290 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.623940 4.954821 4.573203 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.035071 2.702955 3.887549 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.641935 3.006406 2.480400 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.139379 3.499073 1.071572 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.853421 0.744162 1.784846 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.874578 1.162016 0.355988 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.683654 8.046196 2.517030 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.904214 8.658044 1.013061 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.709476 6.383944 8.171956 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.637968 5.799540 1.814093 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015192 6.246070 0.356001 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.516337 3.122365 2.517760 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.027010 3.549163 1.135631 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.581242 1.313742 8.198666 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.268717 0.721545 1.794560 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.716024 1.178477 0.366378 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.448994 6.377366 8.193789 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.293659 6.820751 6.745351 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.691715 7.199989 5.268948 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.342665 5.794330 1.831376 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.850743 6.220209 0.440194 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.529264 1.287160 8.095435 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.165425 1.750549 6.772062 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.622939 2.091108 5.391518 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.437127 -0.580981 6.048591 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.908186 6.847333 6.848582 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.420654 7.250078 5.333007 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296467 4.503081 6.048578 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.011543 1.757127 6.750228 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.569520 2.196031 5.327289 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.721427 -0.597442 6.038201 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.867982 4.528942 5.964385 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:38:01 56.258002 -3.56 +0.0000
+iter: 2 20:38:05 56.257731 -4.61 -3.59 -0.0000
+iter: 3 20:38:10 56.257941c -5.66 -3.60 -0.0000
+iter: 4 20:38:14 56.258341c -5.45 -3.67 +0.0000
+iter: 5 20:38:19 56.258381c -6.16 -4.05c -0.0000
+iter: 6 20:38:23 56.258408c -6.64 -4.33c -0.0000
+iter: 7 20:38:28 56.258409c -7.34 -4.55c -0.0000
+iter: 8 20:38:32 56.258412c -7.46c -4.81c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.422966, -3.495205, -0.304014) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1300.862635
+Potential: +1831.976202
+External: +0.000000
+XC: -485.592751
+Entropy (-ST): -0.000118
+Local: +10.737654
+SIC: +0.000000
+--------------------------
+Free energy: +56.258353
+Extrapolated: +56.258412
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.19517 1.00000 -67.19517 1.00000
+ 1 -67.19506 1.00000 -67.19506 1.00000
+ 2 -67.18568 1.00000 -67.18568 1.00000
+ 3 -67.18521 1.00000 -67.18521 1.00000
+ 4 -67.18515 1.00000 -67.18515 1.00000
+ 5 -67.18509 1.00000 -67.18509 1.00000
+ 6 -66.90231 1.00000 -66.90231 1.00000
+ 7 -66.90036 1.00000 -66.90036 1.00000
+ 8 -66.89997 1.00000 -66.89997 1.00000
+ 9 -66.89964 1.00000 -66.89964 1.00000
+ 10 -66.89913 1.00000 -66.89913 1.00000
+ 11 -66.89884 1.00000 -66.89884 1.00000
+ 12 -66.89812 1.00000 -66.89812 1.00000
+ 13 -66.89788 1.00000 -66.89788 1.00000
+ 14 -66.89761 1.00000 -66.89761 1.00000
+ 15 -66.89754 1.00000 -66.89754 1.00000
+ 16 -66.89675 1.00000 -66.89675 1.00000
+ 17 -66.89653 1.00000 -66.89653 1.00000
+ 18 -66.89156 1.00000 -66.89156 1.00000
+ 19 -66.89109 1.00000 -66.89109 1.00000
+ 20 -66.89066 1.00000 -66.89066 1.00000
+ 21 -66.89057 1.00000 -66.89057 1.00000
+ 22 -66.88761 1.00000 -66.88761 1.00000
+ 23 -66.88756 1.00000 -66.88756 1.00000
+ 24 -66.88701 1.00000 -66.88701 1.00000
+ 25 -66.88695 1.00000 -66.88695 1.00000
+ 26 -66.87080 1.00000 -66.87080 1.00000
+ 27 -66.86972 1.00000 -66.86972 1.00000
+ 28 -66.86929 1.00000 -66.86929 1.00000
+ 29 -66.86860 1.00000 -66.86860 1.00000
+ 30 -66.78951 1.00000 -66.78951 1.00000
+ 31 -66.78906 1.00000 -66.78906 1.00000
+ 32 -66.78859 1.00000 -66.78859 1.00000
+ 33 -66.78858 1.00000 -66.78858 1.00000
+ 34 -66.76402 1.00000 -66.76402 1.00000
+ 35 -66.76379 1.00000 -66.76379 1.00000
+ 36 -66.74121 1.00000 -66.74121 1.00000
+ 37 -66.74075 1.00000 -66.74075 1.00000
+ 38 -66.74022 1.00000 -66.74022 1.00000
+ 39 -66.74021 1.00000 -66.74021 1.00000
+ 40 -66.73369 1.00000 -66.73369 1.00000
+ 41 -66.73349 1.00000 -66.73349 1.00000
+ 42 -66.64771 1.00000 -66.64771 1.00000
+ 43 -66.64692 1.00000 -66.64692 1.00000
+ 44 -66.64574 1.00000 -66.64574 1.00000
+ 45 -66.64538 1.00000 -66.64538 1.00000
+ 46 -66.63295 1.00000 -66.63295 1.00000
+ 47 -66.63282 1.00000 -66.63282 1.00000
+ 48 -34.00215 1.00000 -34.00215 1.00000
+ 49 -33.99774 1.00000 -33.99774 1.00000
+ 50 -33.98673 1.00000 -33.98673 1.00000
+ 51 -33.98608 1.00000 -33.98608 1.00000
+ 52 -33.98584 1.00000 -33.98584 1.00000
+ 53 -33.98115 1.00000 -33.98115 1.00000
+ 54 -33.90802 1.00000 -33.90802 1.00000
+ 55 -33.90537 1.00000 -33.90537 1.00000
+ 56 -33.90248 1.00000 -33.90248 1.00000
+ 57 -33.90061 1.00000 -33.90061 1.00000
+ 58 -33.89852 1.00000 -33.89852 1.00000
+ 59 -33.89278 1.00000 -33.89278 1.00000
+ 60 -33.89181 1.00000 -33.89181 1.00000
+ 61 -33.89104 1.00000 -33.89104 1.00000
+ 62 -33.89042 1.00000 -33.89042 1.00000
+ 63 -33.88772 1.00000 -33.88772 1.00000
+ 64 -33.88571 1.00000 -33.88571 1.00000
+ 65 -33.88203 1.00000 -33.88203 1.00000
+ 66 -33.67602 1.00000 -33.67602 1.00000
+ 67 -33.66557 1.00000 -33.66557 1.00000
+ 68 -33.66429 1.00000 -33.66429 1.00000
+ 69 -33.66106 1.00000 -33.66106 1.00000
+ 70 -33.66092 1.00000 -33.66092 1.00000
+ 71 -33.65967 1.00000 -33.65967 1.00000
+ 72 -33.65878 1.00000 -33.65878 1.00000
+ 73 -33.65869 1.00000 -33.65869 1.00000
+ 74 -33.65685 1.00000 -33.65685 1.00000
+ 75 -33.65583 1.00000 -33.65583 1.00000
+ 76 -33.65574 1.00000 -33.65574 1.00000
+ 77 -33.65309 1.00000 -33.65309 1.00000
+ 78 -33.65221 1.00000 -33.65221 1.00000
+ 79 -33.65134 1.00000 -33.65134 1.00000
+ 80 -33.65070 1.00000 -33.65070 1.00000
+ 81 -33.65045 1.00000 -33.65045 1.00000
+ 82 -33.65026 1.00000 -33.65026 1.00000
+ 83 -33.64874 1.00000 -33.64874 1.00000
+ 84 -33.64563 1.00000 -33.64563 1.00000
+ 85 -33.64558 1.00000 -33.64558 1.00000
+ 86 -33.64343 1.00000 -33.64343 1.00000
+ 87 -33.64286 1.00000 -33.64286 1.00000
+ 88 -33.64162 1.00000 -33.64162 1.00000
+ 89 -33.64030 1.00000 -33.64030 1.00000
+ 90 -33.64028 1.00000 -33.64028 1.00000
+ 91 -33.63973 1.00000 -33.63973 1.00000
+ 92 -33.63948 1.00000 -33.63948 1.00000
+ 93 -33.63807 1.00000 -33.63807 1.00000
+ 94 -33.63807 1.00000 -33.63807 1.00000
+ 95 -33.63756 1.00000 -33.63756 1.00000
+ 96 -33.63617 1.00000 -33.63617 1.00000
+ 97 -33.63544 1.00000 -33.63544 1.00000
+ 98 -33.63416 1.00000 -33.63416 1.00000
+ 99 -33.63214 1.00000 -33.63214 1.00000
+ 100 -33.63182 1.00000 -33.63182 1.00000
+ 101 -33.62965 1.00000 -33.62965 1.00000
+ 102 -33.62886 1.00000 -33.62886 1.00000
+ 103 -33.62662 1.00000 -33.62662 1.00000
+ 104 -33.62630 1.00000 -33.62630 1.00000
+ 105 -33.62478 1.00000 -33.62478 1.00000
+ 106 -33.62427 1.00000 -33.62427 1.00000
+ 107 -33.62372 1.00000 -33.62372 1.00000
+ 108 -33.62367 1.00000 -33.62367 1.00000
+ 109 -33.62259 1.00000 -33.62259 1.00000
+ 110 -33.62245 1.00000 -33.62245 1.00000
+ 111 -33.62071 1.00000 -33.62071 1.00000
+ 112 -33.62059 1.00000 -33.62059 1.00000
+ 113 -33.61999 1.00000 -33.61999 1.00000
+ 114 -33.61982 1.00000 -33.61982 1.00000
+ 115 -33.61701 1.00000 -33.61701 1.00000
+ 116 -33.61442 1.00000 -33.61442 1.00000
+ 117 -33.61313 1.00000 -33.61313 1.00000
+ 118 -33.61120 1.00000 -33.61120 1.00000
+ 119 -33.61113 1.00000 -33.61113 1.00000
+ 120 -33.61009 1.00000 -33.61009 1.00000
+ 121 -33.60900 1.00000 -33.60900 1.00000
+ 122 -33.60807 1.00000 -33.60807 1.00000
+ 123 -33.60693 1.00000 -33.60693 1.00000
+ 124 -33.60519 1.00000 -33.60519 1.00000
+ 125 -33.60443 1.00000 -33.60443 1.00000
+ 126 -33.60370 1.00000 -33.60370 1.00000
+ 127 -33.60347 1.00000 -33.60347 1.00000
+ 128 -33.60289 1.00000 -33.60289 1.00000
+ 129 -33.60279 1.00000 -33.60279 1.00000
+ 130 -33.60158 1.00000 -33.60158 1.00000
+ 131 -33.59895 1.00000 -33.59895 1.00000
+ 132 -33.59725 1.00000 -33.59725 1.00000
+ 133 -33.59633 1.00000 -33.59633 1.00000
+ 134 -33.58979 1.00000 -33.58979 1.00000
+ 135 -33.58820 1.00000 -33.58820 1.00000
+ 136 -33.58348 1.00000 -33.58348 1.00000
+ 137 -33.57928 1.00000 -33.57928 1.00000
+ 138 -33.52936 1.00000 -33.52936 1.00000
+ 139 -33.52822 1.00000 -33.52822 1.00000
+ 140 -33.52819 1.00000 -33.52819 1.00000
+ 141 -33.52743 1.00000 -33.52743 1.00000
+ 142 -33.52577 1.00000 -33.52577 1.00000
+ 143 -33.52514 1.00000 -33.52514 1.00000
+ 144 -33.52349 1.00000 -33.52349 1.00000
+ 145 -33.52335 1.00000 -33.52335 1.00000
+ 146 -33.51438 1.00000 -33.51438 1.00000
+ 147 -33.51396 1.00000 -33.51396 1.00000
+ 148 -33.51336 1.00000 -33.51336 1.00000
+ 149 -33.51321 1.00000 -33.51321 1.00000
+ 150 -33.50483 1.00000 -33.50483 1.00000
+ 151 -33.50386 1.00000 -33.50386 1.00000
+ 152 -33.50032 1.00000 -33.50032 1.00000
+ 153 -33.50004 1.00000 -33.50004 1.00000
+ 154 -33.49040 1.00000 -33.49040 1.00000
+ 155 -33.48958 1.00000 -33.48958 1.00000
+ 156 -33.48176 1.00000 -33.48176 1.00000
+ 157 -33.48146 1.00000 -33.48146 1.00000
+ 158 -33.48111 1.00000 -33.48111 1.00000
+ 159 -33.47987 1.00000 -33.47987 1.00000
+ 160 -33.47562 1.00000 -33.47562 1.00000
+ 161 -33.47545 1.00000 -33.47545 1.00000
+ 162 -33.47431 1.00000 -33.47431 1.00000
+ 163 -33.47412 1.00000 -33.47412 1.00000
+ 164 -33.47405 1.00000 -33.47405 1.00000
+ 165 -33.47376 1.00000 -33.47376 1.00000
+ 166 -33.47326 1.00000 -33.47326 1.00000
+ 167 -33.47317 1.00000 -33.47317 1.00000
+ 168 -33.47305 1.00000 -33.47305 1.00000
+ 169 -33.47288 1.00000 -33.47288 1.00000
+ 170 -33.47121 1.00000 -33.47121 1.00000
+ 171 -33.47085 1.00000 -33.47085 1.00000
+ 172 -33.45952 1.00000 -33.45952 1.00000
+ 173 -33.45880 1.00000 -33.45880 1.00000
+ 174 -33.39620 1.00000 -33.39620 1.00000
+ 175 -33.39359 1.00000 -33.39359 1.00000
+ 176 -33.38338 1.00000 -33.38338 1.00000
+ 177 -33.38151 1.00000 -33.38151 1.00000
+ 178 -33.38001 1.00000 -33.38001 1.00000
+ 179 -33.37968 1.00000 -33.37968 1.00000
+ 180 -33.37962 1.00000 -33.37962 1.00000
+ 181 -33.37859 1.00000 -33.37859 1.00000
+ 182 -33.37836 1.00000 -33.37836 1.00000
+ 183 -33.37730 1.00000 -33.37730 1.00000
+ 184 -33.37018 1.00000 -33.37018 1.00000
+ 185 -33.36988 1.00000 -33.36988 1.00000
+ 186 -33.36844 1.00000 -33.36844 1.00000
+ 187 -33.36842 1.00000 -33.36842 1.00000
+ 188 -33.36627 1.00000 -33.36627 1.00000
+ 189 -33.36595 1.00000 -33.36595 1.00000
+ 190 -33.36453 1.00000 -33.36453 1.00000
+ 191 -33.36420 1.00000 -33.36420 1.00000
+ 192 -14.46154 1.00000 -14.46154 1.00000
+ 193 -14.04041 1.00000 -14.04041 1.00000
+ 194 -13.98987 1.00000 -13.98987 1.00000
+ 195 -13.98303 1.00000 -13.98303 1.00000
+ 196 -13.96472 1.00000 -13.96472 1.00000
+ 197 -13.91289 1.00000 -13.91289 1.00000
+ 198 -13.87963 1.00000 -13.87963 1.00000
+ 199 -13.86705 1.00000 -13.86705 1.00000
+ 200 -13.82582 1.00000 -13.82582 1.00000
+ 201 -13.79927 1.00000 -13.79927 1.00000
+ 202 -13.79660 1.00000 -13.79660 1.00000
+ 203 -13.76874 1.00000 -13.76874 1.00000
+ 204 -13.72896 1.00000 -13.72896 1.00000
+ 205 -13.67877 1.00000 -13.67877 1.00000
+ 206 -13.65026 1.00000 -13.65026 1.00000
+ 207 -13.61786 1.00000 -13.61786 1.00000
+ 208 -13.57653 1.00000 -13.57653 1.00000
+ 209 -13.55360 1.00000 -13.55360 1.00000
+ 210 -13.52357 1.00000 -13.52357 1.00000
+ 211 -13.51808 1.00000 -13.51808 1.00000
+ 212 -13.49670 1.00000 -13.49670 1.00000
+ 213 -13.47418 1.00000 -13.47418 1.00000
+ 214 -13.45662 1.00000 -13.45662 1.00000
+ 215 -13.45037 1.00000 -13.45037 1.00000
+ 216 -13.44351 1.00000 -13.44351 1.00000
+ 217 -13.43457 1.00000 -13.43457 1.00000
+ 218 -13.41654 1.00000 -13.41654 1.00000
+ 219 -13.41590 1.00000 -13.41590 1.00000
+ 220 -13.39326 1.00000 -13.39326 1.00000
+ 221 -13.34826 1.00000 -13.34826 1.00000
+ 222 -13.32874 1.00000 -13.32874 1.00000
+ 223 -13.31778 1.00000 -13.31778 1.00000
+ 224 -13.30857 1.00000 -13.30857 1.00000
+ 225 -13.29606 1.00000 -13.29606 1.00000
+ 226 -13.28809 1.00000 -13.28809 1.00000
+ 227 -13.28234 1.00000 -13.28234 1.00000
+ 228 -13.26033 1.00000 -13.26033 1.00000
+ 229 -13.25210 1.00000 -13.25210 1.00000
+ 230 -13.23471 1.00000 -13.23471 1.00000
+ 231 -13.23331 1.00000 -13.23331 1.00000
+ 232 -13.23135 1.00000 -13.23135 1.00000
+ 233 -13.22077 1.00000 -13.22077 1.00000
+ 234 -13.21671 1.00000 -13.21671 1.00000
+ 235 -13.18820 1.00000 -13.18820 1.00000
+ 236 -13.18138 1.00000 -13.18138 1.00000
+ 237 -13.16519 1.00000 -13.16519 1.00000
+ 238 -13.14415 1.00000 -13.14415 1.00000
+ 239 0.35825 1.00000 0.35825 1.00000
+ 240 0.36465 1.00000 0.36465 1.00000
+ 241 0.36468 1.00000 0.36468 1.00000
+ 242 0.38049 1.00000 0.38049 1.00000
+ 243 0.82028 1.00000 0.82028 1.00000
+ 244 0.82335 1.00000 0.82335 1.00000
+ 245 0.82432 1.00000 0.82432 1.00000
+ 246 1.08207 1.00000 1.08207 1.00000
+ 247 1.19022 1.00000 1.19022 1.00000
+ 248 1.20214 1.00000 1.20214 1.00000
+ 249 1.29919 1.00000 1.29919 1.00000
+ 250 1.31807 1.00000 1.31807 1.00000
+ 251 1.32497 1.00000 1.32497 1.00000
+ 252 1.39062 1.00000 1.39062 1.00000
+ 253 1.43011 1.00000 1.43011 1.00000
+ 254 1.43044 1.00000 1.43044 1.00000
+ 255 1.49788 1.00000 1.49788 1.00000
+ 256 1.49985 1.00000 1.49985 1.00000
+ 257 1.50863 1.00000 1.50863 1.00000
+ 258 1.52951 1.00000 1.52951 1.00000
+ 259 1.53953 1.00000 1.53953 1.00000
+ 260 1.54540 1.00000 1.54540 1.00000
+ 261 1.54712 1.00000 1.54712 1.00000
+ 262 1.55663 1.00000 1.55663 1.00000
+ 263 1.59426 1.00000 1.59426 1.00000
+ 264 1.61016 1.00000 1.61016 1.00000
+ 265 1.65428 1.00000 1.65428 1.00000
+ 266 1.66374 1.00000 1.66374 1.00000
+ 267 1.66913 1.00000 1.66913 1.00000
+ 268 1.69859 1.00000 1.69859 1.00000
+ 269 1.71825 1.00000 1.71825 1.00000
+ 270 1.80296 1.00000 1.80296 1.00000
+ 271 1.81389 1.00000 1.81389 1.00000
+ 272 1.92727 1.00000 1.92727 1.00000
+ 273 1.98432 1.00000 1.98432 1.00000
+ 274 1.98659 1.00000 1.98659 1.00000
+ 275 2.07648 1.00000 2.07648 1.00000
+ 276 2.09146 1.00000 2.09146 1.00000
+ 277 2.10543 1.00000 2.10543 1.00000
+ 278 2.17350 1.00000 2.17350 1.00000
+ 279 2.26395 1.00000 2.26395 1.00000
+ 280 2.30715 1.00000 2.30715 1.00000
+ 281 2.37219 1.00000 2.37219 1.00000
+ 282 2.41855 1.00000 2.41855 1.00000
+ 283 2.42265 1.00000 2.42265 1.00000
+ 284 2.43564 1.00000 2.43564 1.00000
+ 285 2.47292 1.00000 2.47292 1.00000
+ 286 2.49346 1.00000 2.49346 1.00000
+ 287 2.51196 1.00000 2.51196 1.00000
+ 288 2.59485 1.00000 2.59485 1.00000
+ 289 2.60239 1.00000 2.60239 1.00000
+ 290 2.66235 1.00000 2.66235 1.00000
+ 291 2.70455 1.00000 2.70455 1.00000
+ 292 2.73336 1.00000 2.73336 1.00000
+ 293 2.75148 1.00000 2.75148 1.00000
+ 294 2.76048 1.00000 2.76048 1.00000
+ 295 2.89473 1.00000 2.89473 1.00000
+ 296 2.93596 1.00000 2.93596 1.00000
+ 297 2.95283 1.00000 2.95283 1.00000
+ 298 3.07262 1.00000 3.07262 1.00000
+ 299 3.16858 1.00000 3.16858 1.00000
+ 300 3.21088 1.00000 3.21088 1.00000
+ 301 3.27347 1.00000 3.27347 1.00000
+ 302 3.27615 1.00000 3.27615 1.00000
+ 303 3.30555 1.00000 3.30555 1.00000
+ 304 3.31072 1.00000 3.31072 1.00000
+ 305 3.42401 1.00000 3.42401 1.00000
+ 306 3.51082 1.00000 3.51082 1.00000
+ 307 3.57339 1.00000 3.57339 1.00000
+ 308 3.63356 1.00000 3.63356 1.00000
+ 309 3.63441 1.00000 3.63441 1.00000
+ 310 3.97023 1.00000 3.97023 1.00000
+ 311 4.01199 1.00000 4.01199 1.00000
+ 312 4.01262 1.00000 4.01262 1.00000
+ 313 4.02763 1.00000 4.02763 1.00000
+ 314 4.05090 1.00000 4.05090 1.00000
+ 315 4.06121 1.00000 4.06121 1.00000
+ 316 4.06793 1.00000 4.06793 1.00000
+ 317 4.07340 1.00000 4.07340 1.00000
+ 318 4.08152 1.00000 4.08152 1.00000
+ 319 4.11300 1.00000 4.11300 1.00000
+ 320 4.11518 1.00000 4.11518 1.00000
+ 321 4.16580 1.00000 4.16580 1.00000
+ 322 4.17307 1.00000 4.17307 1.00000
+ 323 4.18150 1.00000 4.18150 1.00000
+ 324 4.23963 1.00000 4.23963 1.00000
+ 325 4.24116 1.00000 4.24116 1.00000
+ 326 4.24851 1.00000 4.24851 1.00000
+ 327 4.26840 1.00000 4.26840 1.00000
+ 328 4.28104 1.00000 4.28104 1.00000
+ 329 4.28483 1.00000 4.28483 1.00000
+ 330 4.30067 1.00000 4.30067 1.00000
+ 331 4.30858 1.00000 4.30858 1.00000
+ 332 4.31228 1.00000 4.31228 1.00000
+ 333 4.31729 1.00000 4.31729 1.00000
+ 334 4.32112 1.00000 4.32112 1.00000
+ 335 4.33130 1.00000 4.33130 1.00000
+ 336 4.34768 1.00000 4.34768 1.00000
+ 337 4.36393 1.00000 4.36393 1.00000
+ 338 4.41125 1.00000 4.41125 1.00000
+ 339 4.41825 1.00000 4.41825 1.00000
+ 340 4.45462 1.00000 4.45462 1.00000
+ 341 4.46006 1.00000 4.46006 1.00000
+ 342 4.48578 1.00000 4.48578 1.00000
+ 343 4.50367 1.00000 4.50367 1.00000
+ 344 4.55056 1.00000 4.55056 1.00000
+ 345 4.57163 1.00000 4.57163 1.00000
+ 346 4.57617 1.00000 4.57617 1.00000
+ 347 4.59090 1.00000 4.59090 1.00000
+ 348 4.59551 1.00000 4.59551 1.00000
+ 349 4.61057 1.00000 4.61057 1.00000
+ 350 4.64484 1.00000 4.64484 1.00000
+ 351 4.64966 1.00000 4.64966 1.00000
+ 352 4.65153 1.00000 4.65153 1.00000
+ 353 4.67016 1.00000 4.67016 1.00000
+ 354 4.69019 1.00000 4.69019 1.00000
+ 355 4.69650 1.00000 4.69650 1.00000
+ 356 4.75801 1.00000 4.75801 1.00000
+ 357 4.76003 1.00000 4.76003 1.00000
+ 358 4.79207 1.00000 4.79207 1.00000
+ 359 4.81038 1.00000 4.81038 1.00000
+ 360 4.83286 1.00000 4.83286 1.00000
+ 361 4.83415 1.00000 4.83415 1.00000
+ 362 4.83694 1.00000 4.83694 1.00000
+ 363 4.85001 1.00000 4.85001 1.00000
+ 364 4.86071 1.00000 4.86071 1.00000
+ 365 4.87111 1.00000 4.87111 1.00000
+ 366 4.96220 1.00000 4.96220 1.00000
+ 367 4.97997 1.00000 4.97997 1.00000
+ 368 5.00047 1.00000 5.00047 1.00000
+ 369 5.06657 1.00000 5.06657 1.00000
+ 370 5.07609 1.00000 5.07609 1.00000
+ 371 5.11950 1.00000 5.11950 1.00000
+ 372 5.13473 1.00000 5.13473 1.00000
+ 373 5.17555 1.00000 5.17555 1.00000
+ 374 5.17585 1.00000 5.17585 1.00000
+ 375 5.25681 1.00000 5.25681 1.00000
+ 376 5.32293 1.00000 5.32293 1.00000
+ 377 5.32735 1.00000 5.32735 1.00000
+ 378 5.33512 1.00000 5.33512 1.00000
+ 379 5.38012 0.99999 5.38012 0.99999
+ 380 7.64608 0.00002 7.64608 0.00002
+ 381 9.48331 0.00000 9.48331 0.00000
+ 382 11.44200 0.00000 11.44200 0.00000
+ 383 11.75094 0.00000 11.75094 0.00000
+ 384 11.83243 0.00000 11.83243 0.00000
+ 385 11.92681 0.00000 11.92681 0.00000
+ 386 12.32016 0.00000 12.32016 0.00000
+ 387 12.40420 0.00000 12.40420 0.00000
+ 388 12.43757 0.00000 12.43757 0.00000
+ 389 12.47921 0.00000 12.47921 0.00000
+ 390 12.56108 0.00000 12.56108 0.00000
+ 391 12.56111 0.00000 12.56111 0.00000
+ 392 12.56729 0.00000 12.56729 0.00000
+ 393 12.60731 0.00000 12.60731 0.00000
+ 394 12.90511 0.00000 12.90511 0.00000
+ 395 13.11427 0.00000 13.11427 0.00000
+ 396 13.18489 0.00000 13.18489 0.00000
+ 397 13.23616 0.00000 13.23616 0.00000
+ 398 13.44694 0.00000 13.44694 0.00000
+ 399 13.59386 0.00000 13.59386 0.00000
+ 400 13.86490 0.00000 13.86490 0.00000
+ 401 13.93120 0.00000 13.93120 0.00000
+ 402 14.01108 0.00000 14.01108 0.00000
+ 403 14.07130 0.00000 14.07130 0.00000
+ 404 14.11784 0.00000 14.11784 0.00000
+ 405 14.14278 0.00000 14.14278 0.00000
+ 406 14.17600 0.00000 14.17600 0.00000
+ 407 14.34461 0.00000 14.34461 0.00000
+ 408 14.48897 0.00000 14.48897 0.00000
+ 409 14.50596 0.00000 14.50596 0.00000
+ 410 14.50769 0.00000 14.50769 0.00000
+ 411 14.51433 0.00000 14.51433 0.00000
+ 412 14.71569 0.00000 14.71569 0.00000
+ 413 14.77369 0.00000 14.77369 0.00000
+ 414 14.79050 0.00000 14.79050 0.00000
+ 415 14.80930 0.00000 14.80930 0.00000
+ 416 14.95479 0.00000 14.95479 0.00000
+ 417 14.97111 0.00000 14.97111 0.00000
+ 418 15.01105 0.00000 15.01105 0.00000
+ 419 15.19095 0.00000 15.19095 0.00000
+ 420 15.23434 0.00000 15.23434 0.00000
+ 421 15.24311 0.00000 15.24311 0.00000
+ 422 15.31212 0.00000 15.31212 0.00000
+ 423 15.35224 0.00000 15.35224 0.00000
+ 424 15.40178 0.00000 15.40178 0.00000
+ 425 15.44177 0.00000 15.44177 0.00000
+ 426 15.47625 0.00000 15.47625 0.00000
+ 427 15.56728 0.00000 15.56728 0.00000
+ 428 15.60192 0.00000 15.60192 0.00000
+ 429 15.71754 0.00000 15.71754 0.00000
+ 430 15.77398 0.00000 15.77398 0.00000
+ 431 15.90578 0.00000 15.90578 0.00000
+ 432 15.93419 0.00000 15.93419 0.00000
+ 433 16.01013 0.00000 16.01013 0.00000
+ 434 16.20876 0.00000 16.20876 0.00000
+ 435 16.29961 0.00000 16.29961 0.00000
+ 436 16.31804 0.00000 16.31804 0.00000
+ 437 16.37794 0.00000 16.37794 0.00000
+ 438 16.40317 0.00000 16.40317 0.00000
+ 439 16.43354 0.00000 16.43354 0.00000
+ 440 16.50367 0.00000 16.50367 0.00000
+ 441 16.56036 0.00000 16.56036 0.00000
+ 442 16.63770 0.00000 16.63770 0.00000
+ 443 16.66545 0.00000 16.66545 0.00000
+ 444 16.69120 0.00000 16.69120 0.00000
+ 445 16.77415 0.00000 16.77415 0.00000
+ 446 16.77640 0.00000 16.77640 0.00000
+ 447 16.83723 0.00000 16.83723 0.00000
+ 448 16.92239 0.00000 16.92239 0.00000
+ 449 16.97789 0.00000 16.97789 0.00000
+ 450 17.01307 0.00000 17.01307 0.00000
+ 451 17.04268 0.00000 17.04268 0.00000
+ 452 17.09782 0.00000 17.09782 0.00000
+ 453 17.11175 0.00000 17.11175 0.00000
+ 454 17.17336 0.00000 17.17336 0.00000
+ 455 17.19967 0.00000 17.19967 0.00000
+ 456 17.21775 0.00000 17.21775 0.00000
+ 457 17.24342 0.00000 17.24342 0.00000
+ 458 17.29331 0.00000 17.29331 0.00000
+ 459 17.31058 0.00000 17.31058 0.00000
+
+Fermi level: 6.57848
+
+Gap: 2.266 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.02701 0.03547 0.03029
+ 1 Mg -0.01029 -0.06341 0.01542
+ 2 Mg -0.02356 -0.01001 -0.02401
+ 3 Mg 0.03641 0.03831 -0.01836
+ 4 Mg 0.01029 0.06341 -0.01542
+ 5 Mg 0.04353 0.04114 -0.06598
+ 6 Mg -0.02701 -0.03547 -0.03029
+ 7 Mg 0.02416 -0.04327 -0.01150
+ 8 Mg 0.08683 -0.01911 -0.00598
+ 9 Mg -0.03641 -0.03831 0.01836
+ 10 Mg -0.00675 -0.04255 0.02046
+ 11 Mg 0.02356 0.01001 0.02401
+ 12 Mg -0.00294 0.03015 0.02083
+ 13 Mg -0.03111 0.03615 0.00044
+ 14 Mg 0.02427 -0.05316 0.02769
+ 15 Mg 0.04706 -0.01331 -0.02420
+ 16 Mg 0.01063 0.04915 -0.00771
+ 17 Mg -0.00259 -0.03134 -0.04378
+ 18 Mg -0.02106 0.01655 -0.03308
+ 19 Mg 0.04020 0.02806 -0.02397
+ 20 Mg 0.01244 -0.02721 0.01420
+ 21 Mg -0.04492 0.04085 0.10365
+ 22 Mg -0.01107 -0.03252 -0.01310
+ 23 Mg 0.00557 0.00697 0.03394
+ 24 Mg 0.05206 -0.09845 0.06415
+ 25 Mg -0.09793 -0.06499 -0.02479
+ 26 Mg -0.03399 0.05592 0.00902
+ 27 Mg -0.04020 -0.02806 0.02397
+ 28 Mg 0.02106 -0.01655 0.03308
+ 29 Mg -0.01063 -0.04915 0.00771
+ 30 Mg -0.04706 0.01331 0.02420
+ 31 Mg -0.02427 0.05316 -0.02769
+ 32 Mg 0.04313 -0.02487 -0.02555
+ 33 Mg 0.09793 0.06499 0.02479
+ 34 Mg -0.05206 0.09845 -0.06415
+ 35 Mg 0.01107 0.03252 0.01310
+ 36 Mg 0.04492 -0.04085 -0.10365
+ 37 Mg -0.01244 0.02721 -0.01420
+ 38 Mg -0.08683 0.01911 0.00598
+ 39 Mg -0.02416 0.04327 0.01150
+ 40 Mg 0.03399 -0.05592 -0.00902
+ 41 Mg -0.04353 -0.04114 0.06598
+ 42 Mg 0.03111 -0.03615 -0.00044
+ 43 Mg 0.00294 -0.03015 -0.02083
+ 44 Mg -0.04313 0.02487 0.02555
+ 45 Mg 0.00675 0.04255 -0.02046
+ 46 Mg 0.00259 0.03134 0.04378
+ 47 Mg -0.00557 -0.00697 -0.03394
+ 48 O 0.04696 -0.06028 0.02388
+ 49 O -0.04803 -0.06099 -0.02346
+ 50 O 0.03176 -0.00654 0.03279
+ 51 O -0.05487 -0.03721 0.01041
+ 52 O 0.06633 0.01121 -0.03662
+ 53 O -0.00000 0.00000 0.00000
+ 54 O -0.01977 0.03077 0.00810
+ 55 O 0.05487 0.03721 -0.01041
+ 56 O -0.03325 0.01859 0.06372
+ 57 O -0.00419 -0.00071 0.00232
+ 58 O 0.00000 -0.00000 -0.00000
+ 59 O -0.00879 -0.03560 0.00766
+ 60 O 0.04803 0.06099 0.02346
+ 61 O -0.06468 -0.03514 -0.00966
+ 62 O 0.00000 -0.00000 0.00000
+ 63 O -0.04696 0.06028 -0.02388
+ 64 O -0.04172 -0.00705 0.02303
+ 65 O 0.00879 0.03560 -0.00766
+ 66 O 0.02386 -0.07322 0.02081
+ 67 O -0.04578 0.04293 -0.01962
+ 68 O -0.03176 0.00654 -0.03279
+ 69 O 0.00596 0.00101 -0.00329
+ 70 O 0.01977 -0.03077 -0.00810
+ 71 O -0.02209 -0.04237 -0.05298
+ 72 O 0.00424 -0.04995 0.04255
+ 73 O -0.06633 -0.01121 0.03662
+ 74 O -0.01158 0.06626 -0.04341
+ 75 O -0.00000 0.00000 -0.00000
+ 76 O -0.04549 0.02025 0.04500
+ 77 O -0.00424 0.04995 -0.04255
+ 78 O 0.02209 0.04237 0.05298
+ 79 O 0.00419 0.00071 -0.00232
+ 80 O -0.01293 0.00973 -0.04318
+ 81 O -0.00000 -0.00000 -0.00000
+ 82 O -0.02005 0.04948 0.06104
+ 83 O 0.04578 -0.04293 0.01962
+ 84 O -0.02386 0.07322 -0.02081
+ 85 O 0.00000 0.00000 -0.00000
+ 86 O 0.04172 0.00705 -0.02303
+ 87 O 0.02005 -0.04948 -0.06104
+ 88 O 0.06468 0.03514 0.00966
+ 89 O -0.00000 -0.00000 -0.00000
+ 90 O -0.00596 -0.00101 0.00329
+ 91 O 0.04549 -0.02025 -0.04500
+ 92 O 0.03325 -0.01859 -0.06372
+ 93 O 0.01158 -0.06626 0.04341
+ 94 O 0.01293 -0.00973 0.04318
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.287306 0.140413 7.810647 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575913 -2.173562 7.116001 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.162796 5.241014 7.816680 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.432093 2.903596 7.099557 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857187 0.139938 7.828016 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.701392 0.572977 6.375433 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.568581 -2.174036 7.133370 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.004167 -1.737647 5.707410 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.547329 -1.291142 4.272316 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.005358 5.230897 7.844460 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.587330 5.666791 6.417533 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.725345 2.893479 7.127337 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854326 3.338919 5.688887 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.859983 3.770947 4.270103 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.451792 0.555699 6.422800 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.869196 1.003719 4.988148 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.731391 1.444284 3.552942 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.173920 -1.733653 5.695087 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579892 -1.305457 4.273561 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.004041 -0.857481 2.836473 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.579327 5.670733 6.408550 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.066977 6.162624 5.129545 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.572714 6.540440 3.556424 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.305693 3.329637 5.702851 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.790888 3.644702 4.360011 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -0.999919 4.115671 2.812843 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.018139 1.012298 4.978900 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.441491 1.438516 3.568106 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.857558 1.886492 2.131018 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.168842 -0.863249 2.851637 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.568254 -0.422683 1.416431 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.014342 0.025336 -0.018221 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.172235 6.106069 4.986158 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.718645 6.633480 3.591736 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.072163 7.104449 2.044568 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.291439 4.208712 2.848155 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.785702 4.586527 1.275034 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.860602 5.078418 -0.003971 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.984779 1.872177 2.132263 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.441618 2.318682 0.697169 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.731664 -0.431263 1.425679 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.138842 0.008058 0.029146 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.171094 6.978204 2.134476 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.573051 7.410233 0.715692 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.858842 4.643082 1.418421 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.306056 5.082360 -0.012955 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.575883 2.314688 0.709492 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.725384 7.419514 0.701728 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.290893 -0.166898 4.619115 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.393303 7.742841 3.923553 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.357986 4.949439 4.591986 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.134914 2.624352 3.920387 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.826539 -0.139711 4.607409 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.798238 7.628414 3.887214 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.896163 8.124799 2.484192 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.285769 8.551235 1.079705 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.622693 4.955032 4.572514 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.034844 2.701182 3.887626 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.637774 3.006310 2.481026 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.135663 3.499911 1.072575 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.853442 0.747934 1.785464 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.874475 1.161998 0.356045 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.683882 8.047969 2.516953 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.906028 8.661103 1.010712 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.707320 6.384009 8.169804 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.639260 5.799712 1.812593 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015343 6.246095 0.355918 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.516963 3.120737 2.517365 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.026081 3.547480 1.133434 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.581963 1.313434 8.201610 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.263990 0.720746 1.797170 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.715590 1.182179 0.367223 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.450987 6.375812 8.196362 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.292939 6.821059 6.742407 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.692644 7.201671 5.271145 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.341418 5.794120 1.832065 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.850104 6.220491 0.438333 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.526641 1.288211 8.092316 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.167581 1.750484 6.774213 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.624753 2.088049 5.393867 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.437024 -0.580963 6.048534 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.910809 6.846282 6.851702 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.416938 7.249240 5.332004 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296618 4.503056 6.048661 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.013537 1.758681 6.747656 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.567044 2.197916 5.324874 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.721861 -0.601144 6.037355 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.868621 4.528660 5.966246 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:38:40 56.249853 -3.81 -0.0000
+iter: 2 20:38:44 56.249701 -4.84 -3.70 -0.0000
+iter: 3 20:38:49 56.249750c -5.87 -3.71 -0.0000
+iter: 4 20:38:53 56.250081c -5.58 -3.74 -0.0000
+iter: 5 20:38:58 56.250067c -6.05 -4.19c -0.0000
+iter: 6 20:39:02 56.250113c -6.61 -4.34c +0.0000
+iter: 7 20:39:07 56.250105c -7.35 -4.63c +0.0000
+iter: 8 20:39:11 56.250114c -7.37 -4.63c +0.0000
+iter: 9 20:39:16 56.250114c -7.95c -5.14c +0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.465619, -3.617305, -0.264136) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1300.625233
+Potential: +1831.834025
+External: +0.000000
+XC: -485.657120
+Entropy (-ST): -0.000103
+Local: +10.698493
+SIC: +0.000000
+--------------------------
+Free energy: +56.250063
+Extrapolated: +56.250114
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.19144 1.00000 -67.19144 1.00000
+ 1 -67.19132 1.00000 -67.19132 1.00000
+ 2 -67.17867 1.00000 -67.17867 1.00000
+ 3 -67.17819 1.00000 -67.17819 1.00000
+ 4 -67.17813 1.00000 -67.17813 1.00000
+ 5 -67.17808 1.00000 -67.17808 1.00000
+ 6 -66.90535 1.00000 -66.90535 1.00000
+ 7 -66.90357 1.00000 -66.90357 1.00000
+ 8 -66.90324 1.00000 -66.90324 1.00000
+ 9 -66.90232 1.00000 -66.90232 1.00000
+ 10 -66.90200 1.00000 -66.90200 1.00000
+ 11 -66.90146 1.00000 -66.90146 1.00000
+ 12 -66.90064 1.00000 -66.90064 1.00000
+ 13 -66.90058 1.00000 -66.90058 1.00000
+ 14 -66.89352 1.00000 -66.89352 1.00000
+ 15 -66.89253 1.00000 -66.89253 1.00000
+ 16 -66.89160 1.00000 -66.89160 1.00000
+ 17 -66.89125 1.00000 -66.89125 1.00000
+ 18 -66.88883 1.00000 -66.88883 1.00000
+ 19 -66.88874 1.00000 -66.88874 1.00000
+ 20 -66.88827 1.00000 -66.88827 1.00000
+ 21 -66.88826 1.00000 -66.88826 1.00000
+ 22 -66.88668 1.00000 -66.88668 1.00000
+ 23 -66.88620 1.00000 -66.88620 1.00000
+ 24 -66.88573 1.00000 -66.88573 1.00000
+ 25 -66.88565 1.00000 -66.88565 1.00000
+ 26 -66.86535 1.00000 -66.86535 1.00000
+ 27 -66.86419 1.00000 -66.86419 1.00000
+ 28 -66.86385 1.00000 -66.86385 1.00000
+ 29 -66.86308 1.00000 -66.86308 1.00000
+ 30 -66.78054 1.00000 -66.78054 1.00000
+ 31 -66.78009 1.00000 -66.78009 1.00000
+ 32 -66.77962 1.00000 -66.77962 1.00000
+ 33 -66.77962 1.00000 -66.77962 1.00000
+ 34 -66.76092 1.00000 -66.76092 1.00000
+ 35 -66.76046 1.00000 -66.76046 1.00000
+ 36 -66.75995 1.00000 -66.75995 1.00000
+ 37 -66.75993 1.00000 -66.75993 1.00000
+ 38 -66.75470 1.00000 -66.75470 1.00000
+ 39 -66.75450 1.00000 -66.75450 1.00000
+ 40 -66.71726 1.00000 -66.71726 1.00000
+ 41 -66.71702 1.00000 -66.71702 1.00000
+ 42 -66.66168 1.00000 -66.66168 1.00000
+ 43 -66.66091 1.00000 -66.66091 1.00000
+ 44 -66.65967 1.00000 -66.65967 1.00000
+ 45 -66.65932 1.00000 -66.65932 1.00000
+ 46 -66.64511 1.00000 -66.64511 1.00000
+ 47 -66.64500 1.00000 -66.64500 1.00000
+ 48 -33.99765 1.00000 -33.99765 1.00000
+ 49 -33.99416 1.00000 -33.99416 1.00000
+ 50 -33.98072 1.00000 -33.98072 1.00000
+ 51 -33.97917 1.00000 -33.97917 1.00000
+ 52 -33.97894 1.00000 -33.97894 1.00000
+ 53 -33.97439 1.00000 -33.97439 1.00000
+ 54 -33.90327 1.00000 -33.90327 1.00000
+ 55 -33.90034 1.00000 -33.90034 1.00000
+ 56 -33.89862 1.00000 -33.89862 1.00000
+ 57 -33.89456 1.00000 -33.89456 1.00000
+ 58 -33.89328 1.00000 -33.89328 1.00000
+ 59 -33.88578 1.00000 -33.88578 1.00000
+ 60 -33.88478 1.00000 -33.88478 1.00000
+ 61 -33.88388 1.00000 -33.88388 1.00000
+ 62 -33.88331 1.00000 -33.88331 1.00000
+ 63 -33.88157 1.00000 -33.88157 1.00000
+ 64 -33.87979 1.00000 -33.87979 1.00000
+ 65 -33.87503 1.00000 -33.87503 1.00000
+ 66 -33.67846 1.00000 -33.67846 1.00000
+ 67 -33.66774 1.00000 -33.66774 1.00000
+ 68 -33.66596 1.00000 -33.66596 1.00000
+ 69 -33.66283 1.00000 -33.66283 1.00000
+ 70 -33.66153 1.00000 -33.66153 1.00000
+ 71 -33.66069 1.00000 -33.66069 1.00000
+ 72 -33.66006 1.00000 -33.66006 1.00000
+ 73 -33.65895 1.00000 -33.65895 1.00000
+ 74 -33.65657 1.00000 -33.65657 1.00000
+ 75 -33.65525 1.00000 -33.65525 1.00000
+ 76 -33.65516 1.00000 -33.65516 1.00000
+ 77 -33.65424 1.00000 -33.65424 1.00000
+ 78 -33.65407 1.00000 -33.65407 1.00000
+ 79 -33.65266 1.00000 -33.65266 1.00000
+ 80 -33.65203 1.00000 -33.65203 1.00000
+ 81 -33.65092 1.00000 -33.65092 1.00000
+ 82 -33.64948 1.00000 -33.64948 1.00000
+ 83 -33.64552 1.00000 -33.64552 1.00000
+ 84 -33.64537 1.00000 -33.64537 1.00000
+ 85 -33.64171 1.00000 -33.64171 1.00000
+ 86 -33.64140 1.00000 -33.64140 1.00000
+ 87 -33.64130 1.00000 -33.64130 1.00000
+ 88 -33.64056 1.00000 -33.64056 1.00000
+ 89 -33.63958 1.00000 -33.63958 1.00000
+ 90 -33.63949 1.00000 -33.63949 1.00000
+ 91 -33.63768 1.00000 -33.63768 1.00000
+ 92 -33.63657 1.00000 -33.63657 1.00000
+ 93 -33.63578 1.00000 -33.63578 1.00000
+ 94 -33.63390 1.00000 -33.63390 1.00000
+ 95 -33.63352 1.00000 -33.63352 1.00000
+ 96 -33.63334 1.00000 -33.63334 1.00000
+ 97 -33.63194 1.00000 -33.63194 1.00000
+ 98 -33.63153 1.00000 -33.63153 1.00000
+ 99 -33.63066 1.00000 -33.63066 1.00000
+ 100 -33.62927 1.00000 -33.62927 1.00000
+ 101 -33.62837 1.00000 -33.62837 1.00000
+ 102 -33.62763 1.00000 -33.62763 1.00000
+ 103 -33.62674 1.00000 -33.62674 1.00000
+ 104 -33.62601 1.00000 -33.62601 1.00000
+ 105 -33.62533 1.00000 -33.62533 1.00000
+ 106 -33.62443 1.00000 -33.62443 1.00000
+ 107 -33.62438 1.00000 -33.62438 1.00000
+ 108 -33.62348 1.00000 -33.62348 1.00000
+ 109 -33.62285 1.00000 -33.62285 1.00000
+ 110 -33.62236 1.00000 -33.62236 1.00000
+ 111 -33.62061 1.00000 -33.62061 1.00000
+ 112 -33.61994 1.00000 -33.61994 1.00000
+ 113 -33.61559 1.00000 -33.61559 1.00000
+ 114 -33.61547 1.00000 -33.61547 1.00000
+ 115 -33.61405 1.00000 -33.61405 1.00000
+ 116 -33.61308 1.00000 -33.61308 1.00000
+ 117 -33.61022 1.00000 -33.61022 1.00000
+ 118 -33.60997 1.00000 -33.60997 1.00000
+ 119 -33.60818 1.00000 -33.60818 1.00000
+ 120 -33.60753 1.00000 -33.60753 1.00000
+ 121 -33.60720 1.00000 -33.60720 1.00000
+ 122 -33.60705 1.00000 -33.60705 1.00000
+ 123 -33.60666 1.00000 -33.60666 1.00000
+ 124 -33.60401 1.00000 -33.60401 1.00000
+ 125 -33.60346 1.00000 -33.60346 1.00000
+ 126 -33.60306 1.00000 -33.60306 1.00000
+ 127 -33.60231 1.00000 -33.60231 1.00000
+ 128 -33.60133 1.00000 -33.60133 1.00000
+ 129 -33.59936 1.00000 -33.59936 1.00000
+ 130 -33.59838 1.00000 -33.59838 1.00000
+ 131 -33.59524 1.00000 -33.59524 1.00000
+ 132 -33.59458 1.00000 -33.59458 1.00000
+ 133 -33.59448 1.00000 -33.59448 1.00000
+ 134 -33.58489 1.00000 -33.58489 1.00000
+ 135 -33.58324 1.00000 -33.58324 1.00000
+ 136 -33.57874 1.00000 -33.57874 1.00000
+ 137 -33.57457 1.00000 -33.57457 1.00000
+ 138 -33.52069 1.00000 -33.52069 1.00000
+ 139 -33.51971 1.00000 -33.51971 1.00000
+ 140 -33.51960 1.00000 -33.51960 1.00000
+ 141 -33.51899 1.00000 -33.51899 1.00000
+ 142 -33.51689 1.00000 -33.51689 1.00000
+ 143 -33.51629 1.00000 -33.51629 1.00000
+ 144 -33.51486 1.00000 -33.51486 1.00000
+ 145 -33.51466 1.00000 -33.51466 1.00000
+ 146 -33.50646 1.00000 -33.50646 1.00000
+ 147 -33.50585 1.00000 -33.50585 1.00000
+ 148 -33.50546 1.00000 -33.50546 1.00000
+ 149 -33.50514 1.00000 -33.50514 1.00000
+ 150 -33.50048 1.00000 -33.50048 1.00000
+ 151 -33.49974 1.00000 -33.49974 1.00000
+ 152 -33.49956 1.00000 -33.49956 1.00000
+ 153 -33.49833 1.00000 -33.49833 1.00000
+ 154 -33.49633 1.00000 -33.49633 1.00000
+ 155 -33.49563 1.00000 -33.49563 1.00000
+ 156 -33.49430 1.00000 -33.49430 1.00000
+ 157 -33.49422 1.00000 -33.49422 1.00000
+ 158 -33.49306 1.00000 -33.49306 1.00000
+ 159 -33.49277 1.00000 -33.49277 1.00000
+ 160 -33.49180 1.00000 -33.49180 1.00000
+ 161 -33.49171 1.00000 -33.49171 1.00000
+ 162 -33.49166 1.00000 -33.49166 1.00000
+ 163 -33.49145 1.00000 -33.49145 1.00000
+ 164 -33.49097 1.00000 -33.49097 1.00000
+ 165 -33.49060 1.00000 -33.49060 1.00000
+ 166 -33.48201 1.00000 -33.48201 1.00000
+ 167 -33.48126 1.00000 -33.48126 1.00000
+ 168 -33.45867 1.00000 -33.45867 1.00000
+ 169 -33.45758 1.00000 -33.45758 1.00000
+ 170 -33.45503 1.00000 -33.45503 1.00000
+ 171 -33.45470 1.00000 -33.45470 1.00000
+ 172 -33.44426 1.00000 -33.44426 1.00000
+ 173 -33.44354 1.00000 -33.44354 1.00000
+ 174 -33.41032 1.00000 -33.41032 1.00000
+ 175 -33.40768 1.00000 -33.40768 1.00000
+ 176 -33.39697 1.00000 -33.39697 1.00000
+ 177 -33.39553 1.00000 -33.39553 1.00000
+ 178 -33.39381 1.00000 -33.39381 1.00000
+ 179 -33.39380 1.00000 -33.39380 1.00000
+ 180 -33.39336 1.00000 -33.39336 1.00000
+ 181 -33.39218 1.00000 -33.39218 1.00000
+ 182 -33.39185 1.00000 -33.39185 1.00000
+ 183 -33.39062 1.00000 -33.39062 1.00000
+ 184 -33.38294 1.00000 -33.38294 1.00000
+ 185 -33.38272 1.00000 -33.38272 1.00000
+ 186 -33.38231 1.00000 -33.38231 1.00000
+ 187 -33.38226 1.00000 -33.38226 1.00000
+ 188 -33.37769 1.00000 -33.37769 1.00000
+ 189 -33.37740 1.00000 -33.37740 1.00000
+ 190 -33.37573 1.00000 -33.37573 1.00000
+ 191 -33.37542 1.00000 -33.37542 1.00000
+ 192 -14.45820 1.00000 -14.45820 1.00000
+ 193 -14.03105 1.00000 -14.03105 1.00000
+ 194 -13.97635 1.00000 -13.97635 1.00000
+ 195 -13.97097 1.00000 -13.97097 1.00000
+ 196 -13.96113 1.00000 -13.96113 1.00000
+ 197 -13.91217 1.00000 -13.91217 1.00000
+ 198 -13.87375 1.00000 -13.87375 1.00000
+ 199 -13.87124 1.00000 -13.87124 1.00000
+ 200 -13.82863 1.00000 -13.82863 1.00000
+ 201 -13.79613 1.00000 -13.79613 1.00000
+ 202 -13.79601 1.00000 -13.79601 1.00000
+ 203 -13.77089 1.00000 -13.77089 1.00000
+ 204 -13.72024 1.00000 -13.72024 1.00000
+ 205 -13.68017 1.00000 -13.68017 1.00000
+ 206 -13.64666 1.00000 -13.64666 1.00000
+ 207 -13.60918 1.00000 -13.60918 1.00000
+ 208 -13.57877 1.00000 -13.57877 1.00000
+ 209 -13.54649 1.00000 -13.54649 1.00000
+ 210 -13.51890 1.00000 -13.51890 1.00000
+ 211 -13.50544 1.00000 -13.50544 1.00000
+ 212 -13.48531 1.00000 -13.48531 1.00000
+ 213 -13.46788 1.00000 -13.46788 1.00000
+ 214 -13.44948 1.00000 -13.44948 1.00000
+ 215 -13.44425 1.00000 -13.44425 1.00000
+ 216 -13.43807 1.00000 -13.43807 1.00000
+ 217 -13.42787 1.00000 -13.42787 1.00000
+ 218 -13.42366 1.00000 -13.42366 1.00000
+ 219 -13.40997 1.00000 -13.40997 1.00000
+ 220 -13.39925 1.00000 -13.39925 1.00000
+ 221 -13.35416 1.00000 -13.35416 1.00000
+ 222 -13.33349 1.00000 -13.33349 1.00000
+ 223 -13.32320 1.00000 -13.32320 1.00000
+ 224 -13.31721 1.00000 -13.31721 1.00000
+ 225 -13.30232 1.00000 -13.30232 1.00000
+ 226 -13.29556 1.00000 -13.29556 1.00000
+ 227 -13.29219 1.00000 -13.29219 1.00000
+ 228 -13.27000 1.00000 -13.27000 1.00000
+ 229 -13.26170 1.00000 -13.26170 1.00000
+ 230 -13.24373 1.00000 -13.24373 1.00000
+ 231 -13.23919 1.00000 -13.23919 1.00000
+ 232 -13.23906 1.00000 -13.23906 1.00000
+ 233 -13.23151 1.00000 -13.23151 1.00000
+ 234 -13.22559 1.00000 -13.22559 1.00000
+ 235 -13.19727 1.00000 -13.19727 1.00000
+ 236 -13.19046 1.00000 -13.19046 1.00000
+ 237 -13.17128 1.00000 -13.17128 1.00000
+ 238 -13.15222 1.00000 -13.15222 1.00000
+ 239 0.35741 1.00000 0.35741 1.00000
+ 240 0.36416 1.00000 0.36416 1.00000
+ 241 0.36452 1.00000 0.36452 1.00000
+ 242 0.38305 1.00000 0.38305 1.00000
+ 243 0.82112 1.00000 0.82112 1.00000
+ 244 0.82349 1.00000 0.82349 1.00000
+ 245 0.82477 1.00000 0.82477 1.00000
+ 246 1.10056 1.00000 1.10056 1.00000
+ 247 1.19211 1.00000 1.19211 1.00000
+ 248 1.20332 1.00000 1.20332 1.00000
+ 249 1.29602 1.00000 1.29602 1.00000
+ 250 1.31821 1.00000 1.31821 1.00000
+ 251 1.32474 1.00000 1.32474 1.00000
+ 252 1.39918 1.00000 1.39918 1.00000
+ 253 1.43180 1.00000 1.43180 1.00000
+ 254 1.43415 1.00000 1.43415 1.00000
+ 255 1.49182 1.00000 1.49182 1.00000
+ 256 1.50438 1.00000 1.50438 1.00000
+ 257 1.50577 1.00000 1.50577 1.00000
+ 258 1.52403 1.00000 1.52403 1.00000
+ 259 1.53586 1.00000 1.53586 1.00000
+ 260 1.54572 1.00000 1.54572 1.00000
+ 261 1.55295 1.00000 1.55295 1.00000
+ 262 1.55298 1.00000 1.55298 1.00000
+ 263 1.59366 1.00000 1.59366 1.00000
+ 264 1.60422 1.00000 1.60422 1.00000
+ 265 1.65892 1.00000 1.65892 1.00000
+ 266 1.66308 1.00000 1.66308 1.00000
+ 267 1.66308 1.00000 1.66308 1.00000
+ 268 1.70187 1.00000 1.70187 1.00000
+ 269 1.71726 1.00000 1.71726 1.00000
+ 270 1.80334 1.00000 1.80334 1.00000
+ 271 1.81338 1.00000 1.81338 1.00000
+ 272 1.93055 1.00000 1.93055 1.00000
+ 273 1.98669 1.00000 1.98669 1.00000
+ 274 1.98806 1.00000 1.98806 1.00000
+ 275 2.07263 1.00000 2.07263 1.00000
+ 276 2.09084 1.00000 2.09084 1.00000
+ 277 2.10400 1.00000 2.10400 1.00000
+ 278 2.17185 1.00000 2.17185 1.00000
+ 279 2.26645 1.00000 2.26645 1.00000
+ 280 2.31153 1.00000 2.31153 1.00000
+ 281 2.37030 1.00000 2.37030 1.00000
+ 282 2.41611 1.00000 2.41611 1.00000
+ 283 2.41940 1.00000 2.41940 1.00000
+ 284 2.43276 1.00000 2.43276 1.00000
+ 285 2.47460 1.00000 2.47460 1.00000
+ 286 2.49187 1.00000 2.49187 1.00000
+ 287 2.50440 1.00000 2.50440 1.00000
+ 288 2.59476 1.00000 2.59476 1.00000
+ 289 2.60155 1.00000 2.60155 1.00000
+ 290 2.66731 1.00000 2.66731 1.00000
+ 291 2.70700 1.00000 2.70700 1.00000
+ 292 2.73823 1.00000 2.73823 1.00000
+ 293 2.74816 1.00000 2.74816 1.00000
+ 294 2.75592 1.00000 2.75592 1.00000
+ 295 2.89736 1.00000 2.89736 1.00000
+ 296 2.93743 1.00000 2.93743 1.00000
+ 297 2.95168 1.00000 2.95168 1.00000
+ 298 3.07575 1.00000 3.07575 1.00000
+ 299 3.17379 1.00000 3.17379 1.00000
+ 300 3.20647 1.00000 3.20647 1.00000
+ 301 3.27481 1.00000 3.27481 1.00000
+ 302 3.27699 1.00000 3.27699 1.00000
+ 303 3.30740 1.00000 3.30740 1.00000
+ 304 3.31249 1.00000 3.31249 1.00000
+ 305 3.42837 1.00000 3.42837 1.00000
+ 306 3.51606 1.00000 3.51606 1.00000
+ 307 3.56968 1.00000 3.56968 1.00000
+ 308 3.63198 1.00000 3.63198 1.00000
+ 309 3.63338 1.00000 3.63338 1.00000
+ 310 3.97561 1.00000 3.97561 1.00000
+ 311 4.01770 1.00000 4.01770 1.00000
+ 312 4.01827 1.00000 4.01827 1.00000
+ 313 4.02600 1.00000 4.02600 1.00000
+ 314 4.06224 1.00000 4.06224 1.00000
+ 315 4.06261 1.00000 4.06261 1.00000
+ 316 4.06468 1.00000 4.06468 1.00000
+ 317 4.07108 1.00000 4.07108 1.00000
+ 318 4.07510 1.00000 4.07510 1.00000
+ 319 4.10629 1.00000 4.10629 1.00000
+ 320 4.11086 1.00000 4.11086 1.00000
+ 321 4.16824 1.00000 4.16824 1.00000
+ 322 4.17495 1.00000 4.17495 1.00000
+ 323 4.18472 1.00000 4.18472 1.00000
+ 324 4.23939 1.00000 4.23939 1.00000
+ 325 4.24080 1.00000 4.24080 1.00000
+ 326 4.24870 1.00000 4.24870 1.00000
+ 327 4.26988 1.00000 4.26988 1.00000
+ 328 4.27849 1.00000 4.27849 1.00000
+ 329 4.28449 1.00000 4.28449 1.00000
+ 330 4.29877 1.00000 4.29877 1.00000
+ 331 4.30769 1.00000 4.30769 1.00000
+ 332 4.31112 1.00000 4.31112 1.00000
+ 333 4.31662 1.00000 4.31662 1.00000
+ 334 4.32008 1.00000 4.32008 1.00000
+ 335 4.32892 1.00000 4.32892 1.00000
+ 336 4.34767 1.00000 4.34767 1.00000
+ 337 4.36412 1.00000 4.36412 1.00000
+ 338 4.41179 1.00000 4.41179 1.00000
+ 339 4.41881 1.00000 4.41881 1.00000
+ 340 4.45747 1.00000 4.45747 1.00000
+ 341 4.45750 1.00000 4.45750 1.00000
+ 342 4.48782 1.00000 4.48782 1.00000
+ 343 4.50228 1.00000 4.50228 1.00000
+ 344 4.55274 1.00000 4.55274 1.00000
+ 345 4.57136 1.00000 4.57136 1.00000
+ 346 4.57159 1.00000 4.57159 1.00000
+ 347 4.58784 1.00000 4.58784 1.00000
+ 348 4.60100 1.00000 4.60100 1.00000
+ 349 4.60292 1.00000 4.60292 1.00000
+ 350 4.64053 1.00000 4.64053 1.00000
+ 351 4.64694 1.00000 4.64694 1.00000
+ 352 4.64774 1.00000 4.64774 1.00000
+ 353 4.66535 1.00000 4.66535 1.00000
+ 354 4.68301 1.00000 4.68301 1.00000
+ 355 4.69312 1.00000 4.69312 1.00000
+ 356 4.75272 1.00000 4.75272 1.00000
+ 357 4.75555 1.00000 4.75555 1.00000
+ 358 4.79125 1.00000 4.79125 1.00000
+ 359 4.81479 1.00000 4.81479 1.00000
+ 360 4.83265 1.00000 4.83265 1.00000
+ 361 4.83364 1.00000 4.83364 1.00000
+ 362 4.83949 1.00000 4.83949 1.00000
+ 363 4.85104 1.00000 4.85104 1.00000
+ 364 4.86050 1.00000 4.86050 1.00000
+ 365 4.86583 1.00000 4.86583 1.00000
+ 366 4.94909 1.00000 4.94909 1.00000
+ 367 4.97580 1.00000 4.97580 1.00000
+ 368 5.00195 1.00000 5.00195 1.00000
+ 369 5.06588 1.00000 5.06588 1.00000
+ 370 5.07255 1.00000 5.07255 1.00000
+ 371 5.11871 1.00000 5.11871 1.00000
+ 372 5.12955 1.00000 5.12955 1.00000
+ 373 5.17023 1.00000 5.17023 1.00000
+ 374 5.17129 1.00000 5.17129 1.00000
+ 375 5.25291 1.00000 5.25291 1.00000
+ 376 5.31828 1.00000 5.31828 1.00000
+ 377 5.32344 1.00000 5.32344 1.00000
+ 378 5.33545 1.00000 5.33545 1.00000
+ 379 5.36995 0.99999 5.36995 0.99999
+ 380 7.67084 0.00002 7.67084 0.00002
+ 381 9.49339 0.00000 9.49339 0.00000
+ 382 11.44815 0.00000 11.44815 0.00000
+ 383 11.75450 0.00000 11.75450 0.00000
+ 384 11.84765 0.00000 11.84765 0.00000
+ 385 11.93789 0.00000 11.93789 0.00000
+ 386 12.31415 0.00000 12.31415 0.00000
+ 387 12.41081 0.00000 12.41081 0.00000
+ 388 12.43882 0.00000 12.43882 0.00000
+ 389 12.47754 0.00000 12.47754 0.00000
+ 390 12.55317 0.00000 12.55317 0.00000
+ 391 12.56414 0.00000 12.56414 0.00000
+ 392 12.56631 0.00000 12.56631 0.00000
+ 393 12.60522 0.00000 12.60522 0.00000
+ 394 12.91059 0.00000 12.91059 0.00000
+ 395 13.11446 0.00000 13.11446 0.00000
+ 396 13.17759 0.00000 13.17759 0.00000
+ 397 13.23972 0.00000 13.23972 0.00000
+ 398 13.45947 0.00000 13.45947 0.00000
+ 399 13.59892 0.00000 13.59892 0.00000
+ 400 13.86596 0.00000 13.86596 0.00000
+ 401 13.94041 0.00000 13.94041 0.00000
+ 402 14.01459 0.00000 14.01459 0.00000
+ 403 14.07140 0.00000 14.07140 0.00000
+ 404 14.11954 0.00000 14.11954 0.00000
+ 405 14.14524 0.00000 14.14524 0.00000
+ 406 14.18579 0.00000 14.18579 0.00000
+ 407 14.33637 0.00000 14.33637 0.00000
+ 408 14.49175 0.00000 14.49175 0.00000
+ 409 14.50408 0.00000 14.50408 0.00000
+ 410 14.51133 0.00000 14.51133 0.00000
+ 411 14.51240 0.00000 14.51240 0.00000
+ 412 14.71819 0.00000 14.71819 0.00000
+ 413 14.78001 0.00000 14.78001 0.00000
+ 414 14.78817 0.00000 14.78817 0.00000
+ 415 14.80744 0.00000 14.80744 0.00000
+ 416 14.94802 0.00000 14.94802 0.00000
+ 417 14.96827 0.00000 14.96827 0.00000
+ 418 15.00275 0.00000 15.00275 0.00000
+ 419 15.19381 0.00000 15.19381 0.00000
+ 420 15.23317 0.00000 15.23317 0.00000
+ 421 15.24877 0.00000 15.24877 0.00000
+ 422 15.31073 0.00000 15.31073 0.00000
+ 423 15.35064 0.00000 15.35064 0.00000
+ 424 15.40276 0.00000 15.40276 0.00000
+ 425 15.44056 0.00000 15.44056 0.00000
+ 426 15.47731 0.00000 15.47731 0.00000
+ 427 15.55609 0.00000 15.55609 0.00000
+ 428 15.59929 0.00000 15.59929 0.00000
+ 429 15.71014 0.00000 15.71014 0.00000
+ 430 15.77527 0.00000 15.77527 0.00000
+ 431 15.90151 0.00000 15.90151 0.00000
+ 432 15.92885 0.00000 15.92885 0.00000
+ 433 16.01186 0.00000 16.01186 0.00000
+ 434 16.20876 0.00000 16.20876 0.00000
+ 435 16.30063 0.00000 16.30063 0.00000
+ 436 16.31842 0.00000 16.31842 0.00000
+ 437 16.38298 0.00000 16.38298 0.00000
+ 438 16.39470 0.00000 16.39470 0.00000
+ 439 16.44466 0.00000 16.44466 0.00000
+ 440 16.50487 0.00000 16.50487 0.00000
+ 441 16.56165 0.00000 16.56165 0.00000
+ 442 16.63937 0.00000 16.63937 0.00000
+ 443 16.66927 0.00000 16.66927 0.00000
+ 444 16.68452 0.00000 16.68452 0.00000
+ 445 16.77437 0.00000 16.77437 0.00000
+ 446 16.77490 0.00000 16.77490 0.00000
+ 447 16.84808 0.00000 16.84808 0.00000
+ 448 16.92958 0.00000 16.92958 0.00000
+ 449 16.96936 0.00000 16.96936 0.00000
+ 450 17.01073 0.00000 17.01073 0.00000
+ 451 17.04483 0.00000 17.04483 0.00000
+ 452 17.09305 0.00000 17.09305 0.00000
+ 453 17.10939 0.00000 17.10939 0.00000
+ 454 17.16516 0.00000 17.16516 0.00000
+ 455 17.18469 0.00000 17.18469 0.00000
+ 456 17.19583 0.00000 17.19583 0.00000
+ 457 17.23864 0.00000 17.23864 0.00000
+ 458 17.28848 0.00000 17.28848 0.00000
+ 459 17.31640 0.00000 17.31640 0.00000
+
+Fermi level: 6.58842
+
+Gap: 2.301 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00540 0.02647 0.04869
+ 1 Mg -0.00859 -0.04755 0.01268
+ 2 Mg -0.00414 -0.03507 -0.01834
+ 3 Mg 0.01593 0.04804 -0.00092
+ 4 Mg 0.00859 0.04755 -0.01268
+ 5 Mg 0.03166 0.03372 -0.04665
+ 6 Mg 0.00540 -0.02647 -0.04869
+ 7 Mg 0.02999 -0.02911 -0.04590
+ 8 Mg 0.06301 -0.01772 -0.00561
+ 9 Mg -0.01593 -0.04804 0.00092
+ 10 Mg -0.00506 -0.04831 -0.00920
+ 11 Mg 0.00414 0.03507 0.01834
+ 12 Mg 0.02761 0.05702 -0.02645
+ 13 Mg -0.00716 0.04624 0.01595
+ 14 Mg 0.01603 -0.04488 0.01529
+ 15 Mg 0.01212 -0.00707 -0.04172
+ 16 Mg 0.04562 0.04189 0.00415
+ 17 Mg -0.03631 -0.03352 -0.02567
+ 18 Mg -0.01709 -0.03951 -0.04306
+ 19 Mg 0.03881 0.01568 0.01361
+ 20 Mg -0.01801 -0.02361 -0.03986
+ 21 Mg -0.02433 0.03382 0.06911
+ 22 Mg 0.05017 -0.04387 -0.01649
+ 23 Mg 0.00423 0.03508 0.01830
+ 24 Mg 0.03292 -0.06698 0.03913
+ 25 Mg -0.06082 -0.04821 -0.02211
+ 26 Mg -0.02685 0.04156 0.00689
+ 27 Mg -0.03881 -0.01568 -0.01361
+ 28 Mg 0.01709 0.03951 0.04306
+ 29 Mg -0.04562 -0.04189 -0.00415
+ 30 Mg -0.01212 0.00707 0.04172
+ 31 Mg -0.01603 0.04488 -0.01529
+ 32 Mg 0.02091 -0.04181 -0.01941
+ 33 Mg 0.06082 0.04821 0.02211
+ 34 Mg -0.03292 0.06698 -0.03913
+ 35 Mg -0.05017 0.04387 0.01649
+ 36 Mg 0.02433 -0.03382 -0.06911
+ 37 Mg 0.01801 0.02361 0.03986
+ 38 Mg -0.06301 0.01772 0.00561
+ 39 Mg -0.02999 0.02911 0.04590
+ 40 Mg 0.02685 -0.04156 -0.00689
+ 41 Mg -0.03166 -0.03372 0.04665
+ 42 Mg 0.00716 -0.04624 -0.01595
+ 43 Mg -0.02761 -0.05702 0.02645
+ 44 Mg -0.02091 0.04181 0.01941
+ 45 Mg 0.00506 0.04831 0.00920
+ 46 Mg 0.03631 0.03352 0.02567
+ 47 Mg -0.00423 -0.03508 -0.01830
+ 48 O 0.05827 -0.03762 0.03841
+ 49 O -0.02705 -0.05324 -0.01709
+ 50 O 0.04102 -0.01249 0.03968
+ 51 O -0.04481 -0.04891 0.01775
+ 52 O 0.05881 0.00994 -0.03247
+ 53 O -0.00000 0.00000 0.00000
+ 54 O -0.02742 0.02878 0.00250
+ 55 O 0.04481 0.04891 -0.01775
+ 56 O -0.01555 0.02825 0.06051
+ 57 O -0.02186 -0.00370 0.01207
+ 58 O 0.00000 -0.00000 0.00000
+ 59 O -0.00848 -0.03485 0.01732
+ 60 O 0.02705 0.05324 0.01709
+ 61 O -0.05072 -0.03945 -0.02393
+ 62 O -0.00000 -0.00000 -0.00000
+ 63 O -0.05827 0.03762 -0.03841
+ 64 O -0.06029 -0.01019 0.03329
+ 65 O 0.00848 0.03485 -0.01732
+ 66 O 0.01090 -0.06269 0.00054
+ 67 O -0.04026 0.04473 -0.00012
+ 68 O -0.04102 0.01249 -0.03968
+ 69 O 0.00644 0.00109 -0.00356
+ 70 O 0.02742 -0.02878 -0.00250
+ 71 O -0.02266 -0.03895 -0.05296
+ 72 O -0.00869 -0.05301 0.02714
+ 73 O -0.05881 -0.00994 0.03247
+ 74 O -0.01221 0.04541 -0.06384
+ 75 O 0.00000 -0.00000 0.00000
+ 76 O -0.04950 0.03296 0.03432
+ 77 O 0.00869 0.05301 -0.02714
+ 78 O 0.02266 0.03895 0.05296
+ 79 O 0.02186 0.00370 -0.01207
+ 80 O -0.01551 0.01680 -0.05376
+ 81 O 0.00000 -0.00000 0.00000
+ 82 O -0.01287 0.04649 0.03912
+ 83 O 0.04026 -0.04473 0.00012
+ 84 O -0.01090 0.06269 -0.00054
+ 85 O 0.00000 0.00000 0.00000
+ 86 O 0.06029 0.01019 -0.03329
+ 87 O 0.01287 -0.04649 -0.03912
+ 88 O 0.05072 0.03945 0.02393
+ 89 O 0.00000 -0.00000 0.00000
+ 90 O -0.00644 -0.00109 0.00356
+ 91 O 0.04950 -0.03296 -0.03432
+ 92 O 0.01555 -0.02825 -0.06051
+ 93 O 0.01221 -0.04541 0.06384
+ 94 O 0.01551 -0.01680 0.05376
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMgMO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.284270 0.142158 7.810320 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576110 -2.175766 7.116555 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.165017 5.242161 7.814980 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.429463 2.904612 7.097333 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857384 0.142143 7.827462 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.697624 0.574199 6.369743 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.565545 -2.175782 7.133698 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.002963 -1.739923 5.708884 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.540424 -1.290560 4.272114 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.007988 5.229881 7.846684 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.588000 5.665431 6.419962 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.727566 2.892332 7.129037 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.854001 3.339854 5.689824 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.857292 3.771739 4.269529 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.454311 0.550761 6.425850 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.873431 1.002090 4.988008 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.732587 1.446562 3.551463 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.176152 -1.734508 5.692506 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579186 -1.304357 4.272619 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.002220 -0.854829 2.833270 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.580331 5.670084 6.410171 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.068452 6.164440 5.134302 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.573090 6.539496 3.555515 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.306280 3.328214 5.705452 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.793418 3.640232 4.363225 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.004136 4.112894 2.811228 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017022 1.014281 4.979071 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.439671 1.435864 3.571309 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858264 1.885392 2.131960 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.170037 -0.865527 2.853116 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.564020 -0.421055 1.416571 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.016860 0.030274 -0.021271 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.175649 6.106076 4.985045 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.722861 6.636257 3.593351 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.074692 7.108919 2.041354 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.291816 4.209655 2.849064 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.787177 4.584712 1.270277 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.861606 5.079067 -0.005592 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.977874 1.871595 2.132465 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.440413 2.320958 0.695695 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.732780 -0.433245 1.425508 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.135075 0.006836 0.034836 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.173785 6.977412 2.135050 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.572727 7.409298 0.714755 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.855428 4.643075 1.419534 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.306725 5.083720 -0.015383 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.573650 2.315544 0.712073 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.724797 7.420937 0.699127 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.292140 -0.171668 4.619298 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.397500 7.741954 3.922572 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.360039 4.948998 4.594352 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.130198 2.623993 3.921305 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.820190 -0.138637 4.603904 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.799336 7.630544 3.887583 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.900879 8.125159 2.483274 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.282839 8.549782 1.083559 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.621635 4.955210 4.571930 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.034529 2.698813 3.888036 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.633577 3.007198 2.482007 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.130638 3.500020 1.073113 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.854689 0.752703 1.785280 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.873018 1.161752 0.356849 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.684196 8.050338 2.516543 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.907904 8.663318 1.007992 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.704184 6.384983 8.167542 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.641313 5.800153 1.810227 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015639 6.246145 0.355755 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.518061 3.118607 2.516996 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.024694 3.545061 1.130181 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.582515 1.312023 8.205299 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.257640 0.719673 1.800675 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.714852 1.187035 0.366759 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.454197 6.374831 8.199819 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.292387 6.822469 6.738718 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.694031 7.204090 5.274398 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.340360 5.793941 1.832649 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.849060 6.221103 0.435410 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.523955 1.290261 8.089497 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.170717 1.749510 6.776476 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.626629 2.085833 5.396587 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.435568 -0.580717 6.047730 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.913495 6.844232 6.854520 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.411913 7.249131 5.331466 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.296913 4.503006 6.048824 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.016747 1.759662 6.744198 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.564114 2.199369 5.321020 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.722598 -0.606000 6.037820 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.869666 4.528048 5.969169 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:39:24 56.241051 -3.61 +0.0000
+iter: 2 20:39:28 56.240774 -4.63 -3.65 +0.0000
+iter: 3 20:39:32 56.240725c -5.60 -3.66 +0.0000
+iter: 4 20:39:37 56.241197c -5.29 -3.65 +0.0000
+iter: 5 20:39:41 56.241216c -6.55 -4.18c +0.0000
+iter: 6 20:39:46 56.241252c -6.68 -4.18c +0.0000
+iter: 7 20:39:50 56.241260c -7.05 -4.25c -0.0000
+iter: 8 20:39:55 56.241269c -7.18 -4.52c -0.0000
+iter: 9 20:39:59 56.241268c -7.54c -4.91c -0.0000
+
+Converged after 9 iterations.
+
+Dipole moment: (0.450798, -3.542670, -0.268131) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, 0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, 0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, 0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1300.352999
+Potential: +1831.674402
+External: +0.000000
+XC: -485.739413
+Entropy (-ST): -0.000089
+Local: +10.659323
+SIC: +0.000000
+--------------------------
+Free energy: +56.241223
+Extrapolated: +56.241268
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.19296 1.00000 -67.19296 1.00000
+ 1 -67.19282 1.00000 -67.19282 1.00000
+ 2 -67.17737 1.00000 -67.17737 1.00000
+ 3 -67.17686 1.00000 -67.17686 1.00000
+ 4 -67.17683 1.00000 -67.17683 1.00000
+ 5 -67.17678 1.00000 -67.17678 1.00000
+ 6 -66.91260 1.00000 -66.91260 1.00000
+ 7 -66.91087 1.00000 -66.91087 1.00000
+ 8 -66.91060 1.00000 -66.91060 1.00000
+ 9 -66.90991 1.00000 -66.90991 1.00000
+ 10 -66.90989 1.00000 -66.90989 1.00000
+ 11 -66.90940 1.00000 -66.90940 1.00000
+ 12 -66.90855 1.00000 -66.90855 1.00000
+ 13 -66.90823 1.00000 -66.90823 1.00000
+ 14 -66.89432 1.00000 -66.89432 1.00000
+ 15 -66.89412 1.00000 -66.89412 1.00000
+ 16 -66.89357 1.00000 -66.89357 1.00000
+ 17 -66.89355 1.00000 -66.89355 1.00000
+ 18 -66.87941 1.00000 -66.87941 1.00000
+ 19 -66.87840 1.00000 -66.87840 1.00000
+ 20 -66.87751 1.00000 -66.87751 1.00000
+ 21 -66.87722 1.00000 -66.87722 1.00000
+ 22 -66.87602 1.00000 -66.87602 1.00000
+ 23 -66.87553 1.00000 -66.87553 1.00000
+ 24 -66.87523 1.00000 -66.87523 1.00000
+ 25 -66.87507 1.00000 -66.87507 1.00000
+ 26 -66.85995 1.00000 -66.85995 1.00000
+ 27 -66.85872 1.00000 -66.85872 1.00000
+ 28 -66.85848 1.00000 -66.85848 1.00000
+ 29 -66.85761 1.00000 -66.85761 1.00000
+ 30 -66.77690 1.00000 -66.77690 1.00000
+ 31 -66.77644 1.00000 -66.77644 1.00000
+ 32 -66.77598 1.00000 -66.77598 1.00000
+ 33 -66.77598 1.00000 -66.77598 1.00000
+ 34 -66.77011 1.00000 -66.77011 1.00000
+ 35 -66.76969 1.00000 -66.76969 1.00000
+ 36 -66.76917 1.00000 -66.76917 1.00000
+ 37 -66.76915 1.00000 -66.76915 1.00000
+ 38 -66.74879 1.00000 -66.74879 1.00000
+ 39 -66.74858 1.00000 -66.74858 1.00000
+ 40 -66.70592 1.00000 -66.70592 1.00000
+ 41 -66.70568 1.00000 -66.70568 1.00000
+ 42 -66.67082 1.00000 -66.67082 1.00000
+ 43 -66.67005 1.00000 -66.67005 1.00000
+ 44 -66.66875 1.00000 -66.66875 1.00000
+ 45 -66.66841 1.00000 -66.66841 1.00000
+ 46 -66.65606 1.00000 -66.65606 1.00000
+ 47 -66.65597 1.00000 -66.65597 1.00000
+ 48 -33.99814 1.00000 -33.99814 1.00000
+ 49 -33.99533 1.00000 -33.99533 1.00000
+ 50 -33.97954 1.00000 -33.97954 1.00000
+ 51 -33.97738 1.00000 -33.97738 1.00000
+ 52 -33.97716 1.00000 -33.97716 1.00000
+ 53 -33.97284 1.00000 -33.97284 1.00000
+ 54 -33.90419 1.00000 -33.90419 1.00000
+ 55 -33.90107 1.00000 -33.90107 1.00000
+ 56 -33.90025 1.00000 -33.90025 1.00000
+ 57 -33.89615 1.00000 -33.89615 1.00000
+ 58 -33.89178 1.00000 -33.89178 1.00000
+ 59 -33.88477 1.00000 -33.88477 1.00000
+ 60 -33.88375 1.00000 -33.88375 1.00000
+ 61 -33.88265 1.00000 -33.88265 1.00000
+ 62 -33.88211 1.00000 -33.88211 1.00000
+ 63 -33.88124 1.00000 -33.88124 1.00000
+ 64 -33.87964 1.00000 -33.87964 1.00000
+ 65 -33.87405 1.00000 -33.87405 1.00000
+ 66 -33.68507 1.00000 -33.68507 1.00000
+ 67 -33.67515 1.00000 -33.67515 1.00000
+ 68 -33.67318 1.00000 -33.67318 1.00000
+ 69 -33.67022 1.00000 -33.67022 1.00000
+ 70 -33.66775 1.00000 -33.66775 1.00000
+ 71 -33.66602 1.00000 -33.66602 1.00000
+ 72 -33.66597 1.00000 -33.66597 1.00000
+ 73 -33.66462 1.00000 -33.66462 1.00000
+ 74 -33.66341 1.00000 -33.66341 1.00000
+ 75 -33.66115 1.00000 -33.66115 1.00000
+ 76 -33.66008 1.00000 -33.66008 1.00000
+ 77 -33.65815 1.00000 -33.65815 1.00000
+ 78 -33.65763 1.00000 -33.65763 1.00000
+ 79 -33.65709 1.00000 -33.65709 1.00000
+ 80 -33.65144 1.00000 -33.65144 1.00000
+ 81 -33.64805 1.00000 -33.64805 1.00000
+ 82 -33.64663 1.00000 -33.64663 1.00000
+ 83 -33.64586 1.00000 -33.64586 1.00000
+ 84 -33.64543 1.00000 -33.64543 1.00000
+ 85 -33.64356 1.00000 -33.64356 1.00000
+ 86 -33.64266 1.00000 -33.64266 1.00000
+ 87 -33.64193 1.00000 -33.64193 1.00000
+ 88 -33.63769 1.00000 -33.63769 1.00000
+ 89 -33.63736 1.00000 -33.63736 1.00000
+ 90 -33.63595 1.00000 -33.63595 1.00000
+ 91 -33.63295 1.00000 -33.63295 1.00000
+ 92 -33.63284 1.00000 -33.63284 1.00000
+ 93 -33.63189 1.00000 -33.63189 1.00000
+ 94 -33.63144 1.00000 -33.63144 1.00000
+ 95 -33.63076 1.00000 -33.63076 1.00000
+ 96 -33.63045 1.00000 -33.63045 1.00000
+ 97 -33.63001 1.00000 -33.63001 1.00000
+ 98 -33.62942 1.00000 -33.62942 1.00000
+ 99 -33.62719 1.00000 -33.62719 1.00000
+ 100 -33.62682 1.00000 -33.62682 1.00000
+ 101 -33.62644 1.00000 -33.62644 1.00000
+ 102 -33.62628 1.00000 -33.62628 1.00000
+ 103 -33.62579 1.00000 -33.62579 1.00000
+ 104 -33.62477 1.00000 -33.62477 1.00000
+ 105 -33.62223 1.00000 -33.62223 1.00000
+ 106 -33.62175 1.00000 -33.62175 1.00000
+ 107 -33.62128 1.00000 -33.62128 1.00000
+ 108 -33.62097 1.00000 -33.62097 1.00000
+ 109 -33.62062 1.00000 -33.62062 1.00000
+ 110 -33.61713 1.00000 -33.61713 1.00000
+ 111 -33.61685 1.00000 -33.61685 1.00000
+ 112 -33.61664 1.00000 -33.61664 1.00000
+ 113 -33.61347 1.00000 -33.61347 1.00000
+ 114 -33.61271 1.00000 -33.61271 1.00000
+ 115 -33.61256 1.00000 -33.61256 1.00000
+ 116 -33.61142 1.00000 -33.61142 1.00000
+ 117 -33.61030 1.00000 -33.61030 1.00000
+ 118 -33.60871 1.00000 -33.60871 1.00000
+ 119 -33.60651 1.00000 -33.60651 1.00000
+ 120 -33.60500 1.00000 -33.60500 1.00000
+ 121 -33.60361 1.00000 -33.60361 1.00000
+ 122 -33.60352 1.00000 -33.60352 1.00000
+ 123 -33.60107 1.00000 -33.60107 1.00000
+ 124 -33.59763 1.00000 -33.59763 1.00000
+ 125 -33.59734 1.00000 -33.59734 1.00000
+ 126 -33.59721 1.00000 -33.59721 1.00000
+ 127 -33.59553 1.00000 -33.59553 1.00000
+ 128 -33.59409 1.00000 -33.59409 1.00000
+ 129 -33.59096 1.00000 -33.59096 1.00000
+ 130 -33.59073 1.00000 -33.59073 1.00000
+ 131 -33.58868 1.00000 -33.58868 1.00000
+ 132 -33.58846 1.00000 -33.58846 1.00000
+ 133 -33.58814 1.00000 -33.58814 1.00000
+ 134 -33.57913 1.00000 -33.57913 1.00000
+ 135 -33.57782 1.00000 -33.57782 1.00000
+ 136 -33.57380 1.00000 -33.57380 1.00000
+ 137 -33.56965 1.00000 -33.56965 1.00000
+ 138 -33.51721 1.00000 -33.51721 1.00000
+ 139 -33.51652 1.00000 -33.51652 1.00000
+ 140 -33.51615 1.00000 -33.51615 1.00000
+ 141 -33.51569 1.00000 -33.51569 1.00000
+ 142 -33.51311 1.00000 -33.51311 1.00000
+ 143 -33.51252 1.00000 -33.51252 1.00000
+ 144 -33.51130 1.00000 -33.51130 1.00000
+ 145 -33.51127 1.00000 -33.51127 1.00000
+ 146 -33.50986 1.00000 -33.50986 1.00000
+ 147 -33.50816 1.00000 -33.50816 1.00000
+ 148 -33.50786 1.00000 -33.50786 1.00000
+ 149 -33.50717 1.00000 -33.50717 1.00000
+ 150 -33.50378 1.00000 -33.50378 1.00000
+ 151 -33.50368 1.00000 -33.50368 1.00000
+ 152 -33.50315 1.00000 -33.50315 1.00000
+ 153 -33.50298 1.00000 -33.50298 1.00000
+ 154 -33.50291 1.00000 -33.50291 1.00000
+ 155 -33.50271 1.00000 -33.50271 1.00000
+ 156 -33.50133 1.00000 -33.50133 1.00000
+ 157 -33.50108 1.00000 -33.50108 1.00000
+ 158 -33.50090 1.00000 -33.50090 1.00000
+ 159 -33.50036 1.00000 -33.50036 1.00000
+ 160 -33.49975 1.00000 -33.49975 1.00000
+ 161 -33.49966 1.00000 -33.49966 1.00000
+ 162 -33.48909 1.00000 -33.48909 1.00000
+ 163 -33.48798 1.00000 -33.48798 1.00000
+ 164 -33.48493 1.00000 -33.48493 1.00000
+ 165 -33.48460 1.00000 -33.48460 1.00000
+ 166 -33.47715 1.00000 -33.47715 1.00000
+ 167 -33.47642 1.00000 -33.47642 1.00000
+ 168 -33.44741 1.00000 -33.44741 1.00000
+ 169 -33.44630 1.00000 -33.44630 1.00000
+ 170 -33.44348 1.00000 -33.44348 1.00000
+ 171 -33.44311 1.00000 -33.44311 1.00000
+ 172 -33.43439 1.00000 -33.43439 1.00000
+ 173 -33.43367 1.00000 -33.43367 1.00000
+ 174 -33.41970 1.00000 -33.41970 1.00000
+ 175 -33.41699 1.00000 -33.41699 1.00000
+ 176 -33.40579 1.00000 -33.40579 1.00000
+ 177 -33.40465 1.00000 -33.40465 1.00000
+ 178 -33.40281 1.00000 -33.40281 1.00000
+ 179 -33.40268 1.00000 -33.40268 1.00000
+ 180 -33.40203 1.00000 -33.40203 1.00000
+ 181 -33.40078 1.00000 -33.40078 1.00000
+ 182 -33.40023 1.00000 -33.40023 1.00000
+ 183 -33.39905 1.00000 -33.39905 1.00000
+ 184 -33.39407 1.00000 -33.39407 1.00000
+ 185 -33.39382 1.00000 -33.39382 1.00000
+ 186 -33.39147 1.00000 -33.39147 1.00000
+ 187 -33.39140 1.00000 -33.39140 1.00000
+ 188 -33.38748 1.00000 -33.38748 1.00000
+ 189 -33.38736 1.00000 -33.38736 1.00000
+ 190 -33.38559 1.00000 -33.38559 1.00000
+ 191 -33.38534 1.00000 -33.38534 1.00000
+ 192 -14.45731 1.00000 -14.45731 1.00000
+ 193 -14.02580 1.00000 -14.02580 1.00000
+ 194 -13.96813 1.00000 -13.96813 1.00000
+ 195 -13.96466 1.00000 -13.96466 1.00000
+ 196 -13.96048 1.00000 -13.96048 1.00000
+ 197 -13.91380 1.00000 -13.91380 1.00000
+ 198 -13.87726 1.00000 -13.87726 1.00000
+ 199 -13.86968 1.00000 -13.86968 1.00000
+ 200 -13.83428 1.00000 -13.83428 1.00000
+ 201 -13.79490 1.00000 -13.79490 1.00000
+ 202 -13.79467 1.00000 -13.79467 1.00000
+ 203 -13.77249 1.00000 -13.77249 1.00000
+ 204 -13.71504 1.00000 -13.71504 1.00000
+ 205 -13.68118 1.00000 -13.68118 1.00000
+ 206 -13.64337 1.00000 -13.64337 1.00000
+ 207 -13.60319 1.00000 -13.60319 1.00000
+ 208 -13.57942 1.00000 -13.57942 1.00000
+ 209 -13.54969 1.00000 -13.54969 1.00000
+ 210 -13.51600 1.00000 -13.51600 1.00000
+ 211 -13.49358 1.00000 -13.49358 1.00000
+ 212 -13.47902 1.00000 -13.47902 1.00000
+ 213 -13.47068 1.00000 -13.47068 1.00000
+ 214 -13.44729 1.00000 -13.44729 1.00000
+ 215 -13.44389 1.00000 -13.44389 1.00000
+ 216 -13.43634 1.00000 -13.43634 1.00000
+ 217 -13.43050 1.00000 -13.43050 1.00000
+ 218 -13.41460 1.00000 -13.41460 1.00000
+ 219 -13.40762 1.00000 -13.40762 1.00000
+ 220 -13.40761 1.00000 -13.40761 1.00000
+ 221 -13.35644 1.00000 -13.35644 1.00000
+ 222 -13.34150 1.00000 -13.34150 1.00000
+ 223 -13.32597 1.00000 -13.32597 1.00000
+ 224 -13.32470 1.00000 -13.32470 1.00000
+ 225 -13.30823 1.00000 -13.30823 1.00000
+ 226 -13.30128 1.00000 -13.30128 1.00000
+ 227 -13.30056 1.00000 -13.30056 1.00000
+ 228 -13.27427 1.00000 -13.27427 1.00000
+ 229 -13.26798 1.00000 -13.26798 1.00000
+ 230 -13.25053 1.00000 -13.25053 1.00000
+ 231 -13.24466 1.00000 -13.24466 1.00000
+ 232 -13.24430 1.00000 -13.24430 1.00000
+ 233 -13.23962 1.00000 -13.23962 1.00000
+ 234 -13.23000 1.00000 -13.23000 1.00000
+ 235 -13.20022 1.00000 -13.20022 1.00000
+ 236 -13.18912 1.00000 -13.18912 1.00000
+ 237 -13.16610 1.00000 -13.16610 1.00000
+ 238 -13.14465 1.00000 -13.14465 1.00000
+ 239 0.35514 1.00000 0.35514 1.00000
+ 240 0.36273 1.00000 0.36273 1.00000
+ 241 0.36363 1.00000 0.36363 1.00000
+ 242 0.38462 1.00000 0.38462 1.00000
+ 243 0.82050 1.00000 0.82050 1.00000
+ 244 0.82285 1.00000 0.82285 1.00000
+ 245 0.82497 1.00000 0.82497 1.00000
+ 246 1.11839 1.00000 1.11839 1.00000
+ 247 1.19160 1.00000 1.19160 1.00000
+ 248 1.20220 1.00000 1.20220 1.00000
+ 249 1.29384 1.00000 1.29384 1.00000
+ 250 1.31579 1.00000 1.31579 1.00000
+ 251 1.32188 1.00000 1.32188 1.00000
+ 252 1.40578 1.00000 1.40578 1.00000
+ 253 1.43220 1.00000 1.43220 1.00000
+ 254 1.43536 1.00000 1.43536 1.00000
+ 255 1.48268 1.00000 1.48268 1.00000
+ 256 1.50218 1.00000 1.50218 1.00000
+ 257 1.50858 1.00000 1.50858 1.00000
+ 258 1.51821 1.00000 1.51821 1.00000
+ 259 1.53414 1.00000 1.53414 1.00000
+ 260 1.54506 1.00000 1.54506 1.00000
+ 261 1.54697 1.00000 1.54697 1.00000
+ 262 1.55584 1.00000 1.55584 1.00000
+ 263 1.59248 1.00000 1.59248 1.00000
+ 264 1.59727 1.00000 1.59727 1.00000
+ 265 1.66041 1.00000 1.66041 1.00000
+ 266 1.66131 1.00000 1.66131 1.00000
+ 267 1.66462 1.00000 1.66462 1.00000
+ 268 1.70624 1.00000 1.70624 1.00000
+ 269 1.71835 1.00000 1.71835 1.00000
+ 270 1.80228 1.00000 1.80228 1.00000
+ 271 1.81512 1.00000 1.81512 1.00000
+ 272 1.93344 1.00000 1.93344 1.00000
+ 273 1.98981 1.00000 1.98981 1.00000
+ 274 1.98996 1.00000 1.98996 1.00000
+ 275 2.06713 1.00000 2.06713 1.00000
+ 276 2.08736 1.00000 2.08736 1.00000
+ 277 2.10572 1.00000 2.10572 1.00000
+ 278 2.17068 1.00000 2.17068 1.00000
+ 279 2.26929 1.00000 2.26929 1.00000
+ 280 2.31518 1.00000 2.31518 1.00000
+ 281 2.36929 1.00000 2.36929 1.00000
+ 282 2.41217 1.00000 2.41217 1.00000
+ 283 2.41744 1.00000 2.41744 1.00000
+ 284 2.42911 1.00000 2.42911 1.00000
+ 285 2.47931 1.00000 2.47931 1.00000
+ 286 2.49045 1.00000 2.49045 1.00000
+ 287 2.49584 1.00000 2.49584 1.00000
+ 288 2.59639 1.00000 2.59639 1.00000
+ 289 2.59974 1.00000 2.59974 1.00000
+ 290 2.67064 1.00000 2.67064 1.00000
+ 291 2.70847 1.00000 2.70847 1.00000
+ 292 2.74161 1.00000 2.74161 1.00000
+ 293 2.74681 1.00000 2.74681 1.00000
+ 294 2.75146 1.00000 2.75146 1.00000
+ 295 2.89908 1.00000 2.89908 1.00000
+ 296 2.93946 1.00000 2.93946 1.00000
+ 297 2.95057 1.00000 2.95057 1.00000
+ 298 3.07801 1.00000 3.07801 1.00000
+ 299 3.17715 1.00000 3.17715 1.00000
+ 300 3.20194 1.00000 3.20194 1.00000
+ 301 3.27498 1.00000 3.27498 1.00000
+ 302 3.27723 1.00000 3.27723 1.00000
+ 303 3.30922 1.00000 3.30922 1.00000
+ 304 3.31375 1.00000 3.31375 1.00000
+ 305 3.43103 1.00000 3.43103 1.00000
+ 306 3.52134 1.00000 3.52134 1.00000
+ 307 3.56681 1.00000 3.56681 1.00000
+ 308 3.62986 1.00000 3.62986 1.00000
+ 309 3.63095 1.00000 3.63095 1.00000
+ 310 3.97755 1.00000 3.97755 1.00000
+ 311 4.02019 1.00000 4.02019 1.00000
+ 312 4.02077 1.00000 4.02077 1.00000
+ 313 4.02415 1.00000 4.02415 1.00000
+ 314 4.05589 1.00000 4.05589 1.00000
+ 315 4.06218 1.00000 4.06218 1.00000
+ 316 4.06777 1.00000 4.06777 1.00000
+ 317 4.06850 1.00000 4.06850 1.00000
+ 318 4.07141 1.00000 4.07141 1.00000
+ 319 4.09926 1.00000 4.09926 1.00000
+ 320 4.10771 1.00000 4.10771 1.00000
+ 321 4.16991 1.00000 4.16991 1.00000
+ 322 4.17609 1.00000 4.17609 1.00000
+ 323 4.18625 1.00000 4.18625 1.00000
+ 324 4.23788 1.00000 4.23788 1.00000
+ 325 4.23904 1.00000 4.23904 1.00000
+ 326 4.25087 1.00000 4.25087 1.00000
+ 327 4.27189 1.00000 4.27189 1.00000
+ 328 4.27633 1.00000 4.27633 1.00000
+ 329 4.28382 1.00000 4.28382 1.00000
+ 330 4.29631 1.00000 4.29631 1.00000
+ 331 4.30219 1.00000 4.30219 1.00000
+ 332 4.31145 1.00000 4.31145 1.00000
+ 333 4.31942 1.00000 4.31942 1.00000
+ 334 4.32003 1.00000 4.32003 1.00000
+ 335 4.32824 1.00000 4.32824 1.00000
+ 336 4.34577 1.00000 4.34577 1.00000
+ 337 4.36389 1.00000 4.36389 1.00000
+ 338 4.41190 1.00000 4.41190 1.00000
+ 339 4.41837 1.00000 4.41837 1.00000
+ 340 4.45193 1.00000 4.45193 1.00000
+ 341 4.45876 1.00000 4.45876 1.00000
+ 342 4.48853 1.00000 4.48853 1.00000
+ 343 4.50146 1.00000 4.50146 1.00000
+ 344 4.55342 1.00000 4.55342 1.00000
+ 345 4.56682 1.00000 4.56682 1.00000
+ 346 4.57247 1.00000 4.57247 1.00000
+ 347 4.58412 1.00000 4.58412 1.00000
+ 348 4.59870 1.00000 4.59870 1.00000
+ 349 4.60733 1.00000 4.60733 1.00000
+ 350 4.63654 1.00000 4.63654 1.00000
+ 351 4.64565 1.00000 4.64565 1.00000
+ 352 4.64982 1.00000 4.64982 1.00000
+ 353 4.66564 1.00000 4.66564 1.00000
+ 354 4.67684 1.00000 4.67684 1.00000
+ 355 4.69223 1.00000 4.69223 1.00000
+ 356 4.74554 1.00000 4.74554 1.00000
+ 357 4.75175 1.00000 4.75175 1.00000
+ 358 4.79034 1.00000 4.79034 1.00000
+ 359 4.81905 1.00000 4.81905 1.00000
+ 360 4.83145 1.00000 4.83145 1.00000
+ 361 4.83523 1.00000 4.83523 1.00000
+ 362 4.84504 1.00000 4.84504 1.00000
+ 363 4.85152 1.00000 4.85152 1.00000
+ 364 4.85996 1.00000 4.85996 1.00000
+ 365 4.86381 1.00000 4.86381 1.00000
+ 366 4.94039 1.00000 4.94039 1.00000
+ 367 4.97320 1.00000 4.97320 1.00000
+ 368 5.00383 1.00000 5.00383 1.00000
+ 369 5.06755 1.00000 5.06755 1.00000
+ 370 5.07144 1.00000 5.07144 1.00000
+ 371 5.11684 1.00000 5.11684 1.00000
+ 372 5.12387 1.00000 5.12387 1.00000
+ 373 5.16651 1.00000 5.16651 1.00000
+ 374 5.16873 1.00000 5.16873 1.00000
+ 375 5.24832 1.00000 5.24832 1.00000
+ 376 5.31836 1.00000 5.31836 1.00000
+ 377 5.32549 1.00000 5.32549 1.00000
+ 378 5.33645 1.00000 5.33645 1.00000
+ 379 5.36375 1.00000 5.36375 1.00000
+ 380 7.69910 0.00002 7.69910 0.00002
+ 381 9.50647 0.00000 9.50647 0.00000
+ 382 11.45320 0.00000 11.45320 0.00000
+ 383 11.75799 0.00000 11.75799 0.00000
+ 384 11.86056 0.00000 11.86056 0.00000
+ 385 11.94549 0.00000 11.94549 0.00000
+ 386 12.30637 0.00000 12.30637 0.00000
+ 387 12.41723 0.00000 12.41723 0.00000
+ 388 12.44039 0.00000 12.44039 0.00000
+ 389 12.47595 0.00000 12.47595 0.00000
+ 390 12.54492 0.00000 12.54492 0.00000
+ 391 12.56207 0.00000 12.56207 0.00000
+ 392 12.57201 0.00000 12.57201 0.00000
+ 393 12.60202 0.00000 12.60202 0.00000
+ 394 12.91710 0.00000 12.91710 0.00000
+ 395 13.11745 0.00000 13.11745 0.00000
+ 396 13.17161 0.00000 13.17161 0.00000
+ 397 13.24220 0.00000 13.24220 0.00000
+ 398 13.47451 0.00000 13.47451 0.00000
+ 399 13.60715 0.00000 13.60715 0.00000
+ 400 13.86870 0.00000 13.86870 0.00000
+ 401 13.94972 0.00000 13.94972 0.00000
+ 402 14.01547 0.00000 14.01547 0.00000
+ 403 14.07142 0.00000 14.07142 0.00000
+ 404 14.12176 0.00000 14.12176 0.00000
+ 405 14.14875 0.00000 14.14875 0.00000
+ 406 14.19721 0.00000 14.19721 0.00000
+ 407 14.32641 0.00000 14.32641 0.00000
+ 408 14.49149 0.00000 14.49149 0.00000
+ 409 14.50034 0.00000 14.50034 0.00000
+ 410 14.50852 0.00000 14.50852 0.00000
+ 411 14.51425 0.00000 14.51425 0.00000
+ 412 14.72318 0.00000 14.72318 0.00000
+ 413 14.78792 0.00000 14.78792 0.00000
+ 414 14.78794 0.00000 14.78794 0.00000
+ 415 14.80616 0.00000 14.80616 0.00000
+ 416 14.94181 0.00000 14.94181 0.00000
+ 417 14.96547 0.00000 14.96547 0.00000
+ 418 14.99494 0.00000 14.99494 0.00000
+ 419 15.19428 0.00000 15.19428 0.00000
+ 420 15.23500 0.00000 15.23500 0.00000
+ 421 15.25357 0.00000 15.25357 0.00000
+ 422 15.30858 0.00000 15.30858 0.00000
+ 423 15.35105 0.00000 15.35105 0.00000
+ 424 15.40507 0.00000 15.40507 0.00000
+ 425 15.43792 0.00000 15.43792 0.00000
+ 426 15.47981 0.00000 15.47981 0.00000
+ 427 15.54609 0.00000 15.54609 0.00000
+ 428 15.59961 0.00000 15.59961 0.00000
+ 429 15.70283 0.00000 15.70283 0.00000
+ 430 15.77745 0.00000 15.77745 0.00000
+ 431 15.89354 0.00000 15.89354 0.00000
+ 432 15.92343 0.00000 15.92343 0.00000
+ 433 16.01355 0.00000 16.01355 0.00000
+ 434 16.21238 0.00000 16.21238 0.00000
+ 435 16.30312 0.00000 16.30312 0.00000
+ 436 16.31655 0.00000 16.31655 0.00000
+ 437 16.38696 0.00000 16.38696 0.00000
+ 438 16.38910 0.00000 16.38910 0.00000
+ 439 16.45587 0.00000 16.45587 0.00000
+ 440 16.50651 0.00000 16.50651 0.00000
+ 441 16.56136 0.00000 16.56136 0.00000
+ 442 16.64316 0.00000 16.64316 0.00000
+ 443 16.67566 0.00000 16.67566 0.00000
+ 444 16.67641 0.00000 16.67641 0.00000
+ 445 16.76764 0.00000 16.76764 0.00000
+ 446 16.77685 0.00000 16.77685 0.00000
+ 447 16.85996 0.00000 16.85996 0.00000
+ 448 16.93432 0.00000 16.93432 0.00000
+ 449 16.96827 0.00000 16.96827 0.00000
+ 450 17.01116 0.00000 17.01116 0.00000
+ 451 17.04865 0.00000 17.04865 0.00000
+ 452 17.09272 0.00000 17.09272 0.00000
+ 453 17.11149 0.00000 17.11149 0.00000
+ 454 17.15821 0.00000 17.15821 0.00000
+ 455 17.17765 0.00000 17.17765 0.00000
+ 456 17.19465 0.00000 17.19465 0.00000
+ 457 17.22990 0.00000 17.22990 0.00000
+ 458 17.28356 0.00000 17.28356 0.00000
+ 459 17.32483 0.00000 17.32483 0.00000
+
+Fermi level: 6.60165
+
+Gap: 2.335 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.03060 0.00608 0.03856
+ 1 Mg -0.00070 -0.00632 0.00229
+ 2 Mg 0.01156 -0.04014 -0.01101
+ 3 Mg -0.00549 0.03599 0.00777
+ 4 Mg 0.00070 0.00632 -0.00229
+ 5 Mg 0.01398 0.01270 -0.01334
+ 6 Mg 0.03060 -0.00608 -0.03856
+ 7 Mg 0.02772 -0.00234 -0.05739
+ 8 Mg 0.02126 -0.00675 -0.00612
+ 9 Mg 0.00549 -0.03599 -0.00777
+ 10 Mg -0.00470 -0.03206 -0.02941
+ 11 Mg -0.01156 0.04014 0.01101
+ 12 Mg 0.05401 0.06189 -0.06729
+ 13 Mg 0.01388 0.03361 0.02434
+ 14 Mg 0.00426 -0.02663 -0.00044
+ 15 Mg -0.01835 -0.00762 -0.03967
+ 16 Mg 0.06079 0.01730 0.00853
+ 17 Mg -0.04569 -0.01898 0.00355
+ 18 Mg -0.00418 -0.08392 -0.03326
+ 19 Mg 0.02175 0.00819 0.03780
+ 20 Mg -0.04101 -0.00678 -0.07637
+ 21 Mg 0.00866 0.01572 0.01283
+ 22 Mg 0.09842 -0.03613 -0.01686
+ 23 Mg 0.00472 0.04289 0.00202
+ 24 Mg 0.00390 -0.01319 0.00303
+ 25 Mg -0.00231 -0.01465 -0.01634
+ 26 Mg -0.00385 0.00555 0.00022
+ 27 Mg -0.02175 -0.00819 -0.03780
+ 28 Mg 0.00418 0.08392 0.03326
+ 29 Mg -0.06079 -0.01730 -0.00853
+ 30 Mg 0.01835 0.00762 0.03967
+ 31 Mg -0.00426 0.02663 0.00044
+ 32 Mg -0.00005 -0.03693 -0.00471
+ 33 Mg 0.00231 0.01465 0.01634
+ 34 Mg -0.00390 0.01319 -0.00303
+ 35 Mg -0.09842 0.03613 0.01686
+ 36 Mg -0.00866 -0.01572 -0.01283
+ 37 Mg 0.04101 0.00678 0.07637
+ 38 Mg -0.02126 0.00675 0.00612
+ 39 Mg -0.02772 0.00234 0.05739
+ 40 Mg 0.00385 -0.00555 -0.00022
+ 41 Mg -0.01398 -0.01270 0.01334
+ 42 Mg -0.01388 -0.03361 -0.02434
+ 43 Mg -0.05401 -0.06189 0.06729
+ 44 Mg 0.00005 0.03693 0.00471
+ 45 Mg 0.00470 0.03206 0.02941
+ 46 Mg 0.04569 0.01898 -0.00355
+ 47 Mg -0.00472 -0.04289 -0.00202
+ 48 O 0.04855 -0.00940 0.04239
+ 49 O 0.00406 -0.03912 -0.00871
+ 50 O 0.04131 -0.01583 0.03892
+ 51 O -0.03309 -0.04174 0.02196
+ 52 O 0.04829 0.00816 -0.02666
+ 53 O -0.00000 0.00000 -0.00000
+ 54 O -0.02666 0.01708 -0.00735
+ 55 O 0.03309 0.04174 -0.02196
+ 56 O 0.00165 0.01970 0.04493
+ 57 O -0.03247 -0.00549 0.01792
+ 58 O 0.00000 0.00000 -0.00000
+ 59 O -0.00291 -0.02207 0.02367
+ 60 O -0.00406 0.03912 0.00871
+ 61 O -0.03138 -0.02473 -0.02852
+ 62 O -0.00000 0.00000 0.00000
+ 63 O -0.04855 0.00940 -0.04239
+ 64 O -0.06868 -0.01161 0.03791
+ 65 O 0.00291 0.02207 -0.02367
+ 66 O -0.00606 -0.03818 -0.02266
+ 67 O -0.02429 0.02907 0.01485
+ 68 O -0.04131 0.01583 -0.03892
+ 69 O 0.00467 0.00079 -0.00258
+ 70 O 0.02666 -0.01708 0.00735
+ 71 O -0.01547 -0.02440 -0.03549
+ 72 O -0.01707 -0.03606 0.00798
+ 73 O -0.04829 -0.00816 0.02666
+ 74 O -0.01321 0.01538 -0.06190
+ 75 O -0.00000 -0.00000 -0.00000
+ 76 O -0.04531 0.02848 0.02132
+ 77 O 0.01707 0.03606 -0.00798
+ 78 O 0.01547 0.02440 0.03549
+ 79 O 0.03247 0.00549 -0.01792
+ 80 O -0.01558 0.02017 -0.05312
+ 81 O 0.00000 -0.00000 0.00000
+ 82 O -0.00067 0.03969 0.00684
+ 83 O 0.02429 -0.02907 -0.01485
+ 84 O 0.00606 0.03818 0.02266
+ 85 O -0.00000 0.00000 -0.00000
+ 86 O 0.06868 0.01161 -0.03791
+ 87 O 0.00067 -0.03969 -0.00684
+ 88 O 0.03138 0.02473 0.02852
+ 89 O -0.00000 0.00000 0.00000
+ 90 O -0.00467 -0.00079 0.00258
+ 91 O 0.04531 -0.02848 -0.02132
+ 92 O -0.00165 -0.01970 -0.04493
+ 93 O 0.01321 -0.01538 0.06190
+ 94 O 0.01558 -0.02017 0.05312
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggO OMgMO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg
+ OMg OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.283105 0.143327 7.810916 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576239 -2.177216 7.116928 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.166079 5.242007 7.813776 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.428037 2.905950 7.096205 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857514 0.143593 7.827090 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.695123 0.575194 6.366122 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.564379 -2.176950 7.133101 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg -0.001707 -1.741325 5.708577 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.535923 -1.290371 4.271869 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.009414 5.228543 7.847812 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.588474 5.663967 6.420786 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.728628 2.892486 7.130241 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.852748 3.341642 5.689044 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.856002 3.772905 4.269679 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.455872 0.547361 6.427637 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.875538 1.001025 4.987126 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.732060 1.448264 3.550785 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.176537 -1.735415 5.691053 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578682 -1.305388 4.271389 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg -0.000707 -0.853151 2.832153 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.580104 5.669549 6.409596 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.069289 6.165908 5.137605 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.571364 6.538211 3.554651 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.306708 3.328261 5.707006 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.795104 3.637124 4.365329 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.006917 4.110813 2.809923 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016282 1.015584 4.979179 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.438158 1.434187 3.572426 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858769 1.886423 2.133190 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.169511 -0.867229 2.853793 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.561913 -0.419989 1.417453 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.018421 0.033674 -0.023058 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.177635 6.105314 4.984289 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.725643 6.638338 3.594656 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.076379 7.112027 2.039250 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.290089 4.210940 2.849928 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.788014 4.583243 1.266974 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.861379 5.079602 -0.005017 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.973373 1.871406 2.132710 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.439158 2.322360 0.696002 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733521 -0.434549 1.425400 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.132574 0.005842 0.038457 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.175075 6.976247 2.134900 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.571473 7.407509 0.715535 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.853442 4.643837 1.420290 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.307199 5.085184 -0.016207 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.573265 2.316450 0.713526 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.724369 7.420890 0.697573 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.293835 -0.174652 4.620246 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.400126 7.740766 3.921860 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.361887 4.948454 4.596439 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.126799 2.622933 3.922271 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.815530 -0.137850 4.601332 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.800373 7.632006 3.887619 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.904278 8.126219 2.482308 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.281163 8.549353 1.086705 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.621491 4.955235 4.571851 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.034351 2.697147 3.888671 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.630951 3.008385 2.482719 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.127086 3.499565 1.072854 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.856384 0.755687 1.784333 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.870808 1.161379 0.358069 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.684374 8.052005 2.515908 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.909170 8.663985 1.005902 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.701866 6.386155 8.166515 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.643162 5.800697 1.808140 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.015903 6.246190 0.355609 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.519098 3.117146 2.516960 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.023632 3.543265 1.127707 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.582503 1.310458 8.207613 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.252981 0.718885 1.803247 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.714159 1.190188 0.365259 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.456965 6.374849 8.202257 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.292398 6.824035 6.736405 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.695093 7.205886 5.276872 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.340216 5.793916 1.832728 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.848118 6.221800 0.432823 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.522354 1.292164 8.087876 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.173036 1.748338 6.777503 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.627895 2.085166 5.398677 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.433358 -0.580343 6.046510 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.915096 6.842329 6.856142 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.408361 7.249586 5.331725 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.297178 4.502961 6.048970 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.019515 1.759644 6.741760 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.562437 2.199799 5.317874 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.723292 -0.609153 6.039320 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.870607 4.527351 5.971756 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:40:07 56.235334 -3.93 +0.0000
+iter: 2 20:40:11 56.235194 -4.94 -3.80 +0.0000
+iter: 3 20:40:16 56.235206c -5.94 -3.81 -0.0000
+iter: 4 20:40:20 56.235399c -5.78 -3.83 -0.0000
+iter: 5 20:40:25 56.235388c -6.26 -4.29c -0.0000
+iter: 6 20:40:29 56.235415c -6.54 -4.41c -0.0000
+iter: 7 20:40:34 56.235412c -7.34 -4.70c -0.0000
+iter: 8 20:40:38 56.235416c -7.59c -4.73c -0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.377034, -3.365887, -0.347620) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, -0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, -0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, -0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, -0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, -0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1300.272909
+Potential: +1831.643300
+External: +0.000000
+XC: -485.774298
+Entropy (-ST): -0.000087
+Local: +10.639367
+SIC: +0.000000
+--------------------------
+Free energy: +56.235373
+Extrapolated: +56.235416
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.20265 1.00000 -67.20265 1.00000
+ 1 -67.20250 1.00000 -67.20250 1.00000
+ 2 -67.18804 1.00000 -67.18804 1.00000
+ 3 -67.18751 1.00000 -67.18751 1.00000
+ 4 -67.18750 1.00000 -67.18750 1.00000
+ 5 -67.18746 1.00000 -67.18746 1.00000
+ 6 -66.91742 1.00000 -66.91742 1.00000
+ 7 -66.91621 1.00000 -66.91621 1.00000
+ 8 -66.91571 1.00000 -66.91571 1.00000
+ 9 -66.91527 1.00000 -66.91527 1.00000
+ 10 -66.91089 1.00000 -66.91089 1.00000
+ 11 -66.90987 1.00000 -66.90987 1.00000
+ 12 -66.90922 1.00000 -66.90922 1.00000
+ 13 -66.90861 1.00000 -66.90861 1.00000
+ 14 -66.89686 1.00000 -66.89686 1.00000
+ 15 -66.89669 1.00000 -66.89669 1.00000
+ 16 -66.89614 1.00000 -66.89614 1.00000
+ 17 -66.89611 1.00000 -66.89611 1.00000
+ 18 -66.86996 1.00000 -66.86996 1.00000
+ 19 -66.86856 1.00000 -66.86856 1.00000
+ 20 -66.86841 1.00000 -66.86841 1.00000
+ 21 -66.86803 1.00000 -66.86803 1.00000
+ 22 -66.86799 1.00000 -66.86799 1.00000
+ 23 -66.86770 1.00000 -66.86770 1.00000
+ 24 -66.86698 1.00000 -66.86698 1.00000
+ 25 -66.86677 1.00000 -66.86677 1.00000
+ 26 -66.85659 1.00000 -66.85659 1.00000
+ 27 -66.85534 1.00000 -66.85534 1.00000
+ 28 -66.85515 1.00000 -66.85515 1.00000
+ 29 -66.85422 1.00000 -66.85422 1.00000
+ 30 -66.77975 1.00000 -66.77975 1.00000
+ 31 -66.77930 1.00000 -66.77930 1.00000
+ 32 -66.77884 1.00000 -66.77884 1.00000
+ 33 -66.77882 1.00000 -66.77882 1.00000
+ 34 -66.76341 1.00000 -66.76341 1.00000
+ 35 -66.76298 1.00000 -66.76298 1.00000
+ 36 -66.76247 1.00000 -66.76247 1.00000
+ 37 -66.76245 1.00000 -66.76245 1.00000
+ 38 -66.74928 1.00000 -66.74928 1.00000
+ 39 -66.74907 1.00000 -66.74907 1.00000
+ 40 -66.70955 1.00000 -66.70955 1.00000
+ 41 -66.70931 1.00000 -66.70931 1.00000
+ 42 -66.66992 1.00000 -66.66992 1.00000
+ 43 -66.66916 1.00000 -66.66916 1.00000
+ 44 -66.66782 1.00000 -66.66782 1.00000
+ 45 -66.66749 1.00000 -66.66749 1.00000
+ 46 -66.65677 1.00000 -66.65677 1.00000
+ 47 -66.65670 1.00000 -66.65670 1.00000
+ 48 -34.00723 1.00000 -34.00723 1.00000
+ 49 -34.00442 1.00000 -34.00442 1.00000
+ 50 -33.98943 1.00000 -33.98943 1.00000
+ 51 -33.98734 1.00000 -33.98734 1.00000
+ 52 -33.98712 1.00000 -33.98712 1.00000
+ 53 -33.98297 1.00000 -33.98297 1.00000
+ 54 -33.91405 1.00000 -33.91405 1.00000
+ 55 -33.91099 1.00000 -33.91099 1.00000
+ 56 -33.91009 1.00000 -33.91009 1.00000
+ 57 -33.90601 1.00000 -33.90601 1.00000
+ 58 -33.90237 1.00000 -33.90237 1.00000
+ 59 -33.89572 1.00000 -33.89572 1.00000
+ 60 -33.89469 1.00000 -33.89469 1.00000
+ 61 -33.89344 1.00000 -33.89344 1.00000
+ 62 -33.89287 1.00000 -33.89287 1.00000
+ 63 -33.89213 1.00000 -33.89213 1.00000
+ 64 -33.89049 1.00000 -33.89049 1.00000
+ 65 -33.88501 1.00000 -33.88501 1.00000
+ 66 -33.68789 1.00000 -33.68789 1.00000
+ 67 -33.67827 1.00000 -33.67827 1.00000
+ 68 -33.67756 1.00000 -33.67756 1.00000
+ 69 -33.67465 1.00000 -33.67465 1.00000
+ 70 -33.67172 1.00000 -33.67172 1.00000
+ 71 -33.66853 1.00000 -33.66853 1.00000
+ 72 -33.66800 1.00000 -33.66800 1.00000
+ 73 -33.66705 1.00000 -33.66705 1.00000
+ 74 -33.66649 1.00000 -33.66649 1.00000
+ 75 -33.66298 1.00000 -33.66298 1.00000
+ 76 -33.66166 1.00000 -33.66166 1.00000
+ 77 -33.66052 1.00000 -33.66052 1.00000
+ 78 -33.66001 1.00000 -33.66001 1.00000
+ 79 -33.65951 1.00000 -33.65951 1.00000
+ 80 -33.65327 1.00000 -33.65327 1.00000
+ 81 -33.65036 1.00000 -33.65036 1.00000
+ 82 -33.64915 1.00000 -33.64915 1.00000
+ 83 -33.64914 1.00000 -33.64914 1.00000
+ 84 -33.64796 1.00000 -33.64796 1.00000
+ 85 -33.64386 1.00000 -33.64386 1.00000
+ 86 -33.64072 1.00000 -33.64072 1.00000
+ 87 -33.63820 1.00000 -33.63820 1.00000
+ 88 -33.63704 1.00000 -33.63704 1.00000
+ 89 -33.63628 1.00000 -33.63628 1.00000
+ 90 -33.63462 1.00000 -33.63462 1.00000
+ 91 -33.63295 1.00000 -33.63295 1.00000
+ 92 -33.63131 1.00000 -33.63131 1.00000
+ 93 -33.63115 1.00000 -33.63115 1.00000
+ 94 -33.63034 1.00000 -33.63034 1.00000
+ 95 -33.62931 1.00000 -33.62931 1.00000
+ 96 -33.62883 1.00000 -33.62883 1.00000
+ 97 -33.62733 1.00000 -33.62733 1.00000
+ 98 -33.62676 1.00000 -33.62676 1.00000
+ 99 -33.62485 1.00000 -33.62485 1.00000
+ 100 -33.62440 1.00000 -33.62440 1.00000
+ 101 -33.62201 1.00000 -33.62201 1.00000
+ 102 -33.62163 1.00000 -33.62163 1.00000
+ 103 -33.62116 1.00000 -33.62116 1.00000
+ 104 -33.62096 1.00000 -33.62096 1.00000
+ 105 -33.61846 1.00000 -33.61846 1.00000
+ 106 -33.61737 1.00000 -33.61737 1.00000
+ 107 -33.61726 1.00000 -33.61726 1.00000
+ 108 -33.61649 1.00000 -33.61649 1.00000
+ 109 -33.61633 1.00000 -33.61633 1.00000
+ 110 -33.61546 1.00000 -33.61546 1.00000
+ 111 -33.61520 1.00000 -33.61520 1.00000
+ 112 -33.61445 1.00000 -33.61445 1.00000
+ 113 -33.61315 1.00000 -33.61315 1.00000
+ 114 -33.61090 1.00000 -33.61090 1.00000
+ 115 -33.60992 1.00000 -33.60992 1.00000
+ 116 -33.60888 1.00000 -33.60888 1.00000
+ 117 -33.60747 1.00000 -33.60747 1.00000
+ 118 -33.60212 1.00000 -33.60212 1.00000
+ 119 -33.60102 1.00000 -33.60102 1.00000
+ 120 -33.59961 1.00000 -33.59961 1.00000
+ 121 -33.59728 1.00000 -33.59728 1.00000
+ 122 -33.59675 1.00000 -33.59675 1.00000
+ 123 -33.59485 1.00000 -33.59485 1.00000
+ 124 -33.59055 1.00000 -33.59055 1.00000
+ 125 -33.59051 1.00000 -33.59051 1.00000
+ 126 -33.59029 1.00000 -33.59029 1.00000
+ 127 -33.58779 1.00000 -33.58779 1.00000
+ 128 -33.58711 1.00000 -33.58711 1.00000
+ 129 -33.58564 1.00000 -33.58564 1.00000
+ 130 -33.58481 1.00000 -33.58481 1.00000
+ 131 -33.58291 1.00000 -33.58291 1.00000
+ 132 -33.58209 1.00000 -33.58209 1.00000
+ 133 -33.58186 1.00000 -33.58186 1.00000
+ 134 -33.57501 1.00000 -33.57501 1.00000
+ 135 -33.57401 1.00000 -33.57401 1.00000
+ 136 -33.57023 1.00000 -33.57023 1.00000
+ 137 -33.56605 1.00000 -33.56605 1.00000
+ 138 -33.51961 1.00000 -33.51961 1.00000
+ 139 -33.51890 1.00000 -33.51890 1.00000
+ 140 -33.51861 1.00000 -33.51861 1.00000
+ 141 -33.51795 1.00000 -33.51795 1.00000
+ 142 -33.51543 1.00000 -33.51543 1.00000
+ 143 -33.51491 1.00000 -33.51491 1.00000
+ 144 -33.51373 1.00000 -33.51373 1.00000
+ 145 -33.51347 1.00000 -33.51347 1.00000
+ 146 -33.50698 1.00000 -33.50698 1.00000
+ 147 -33.50624 1.00000 -33.50624 1.00000
+ 148 -33.50598 1.00000 -33.50598 1.00000
+ 149 -33.50553 1.00000 -33.50553 1.00000
+ 150 -33.50311 1.00000 -33.50311 1.00000
+ 151 -33.50178 1.00000 -33.50178 1.00000
+ 152 -33.50160 1.00000 -33.50160 1.00000
+ 153 -33.50083 1.00000 -33.50083 1.00000
+ 154 -33.49699 1.00000 -33.49699 1.00000
+ 155 -33.49665 1.00000 -33.49665 1.00000
+ 156 -33.49481 1.00000 -33.49481 1.00000
+ 157 -33.49477 1.00000 -33.49477 1.00000
+ 158 -33.49454 1.00000 -33.49454 1.00000
+ 159 -33.49452 1.00000 -33.49452 1.00000
+ 160 -33.49368 1.00000 -33.49368 1.00000
+ 161 -33.49351 1.00000 -33.49351 1.00000
+ 162 -33.48896 1.00000 -33.48896 1.00000
+ 163 -33.48779 1.00000 -33.48779 1.00000
+ 164 -33.48513 1.00000 -33.48513 1.00000
+ 165 -33.48478 1.00000 -33.48478 1.00000
+ 166 -33.47807 1.00000 -33.47807 1.00000
+ 167 -33.47732 1.00000 -33.47732 1.00000
+ 168 -33.45068 1.00000 -33.45068 1.00000
+ 169 -33.44951 1.00000 -33.44951 1.00000
+ 170 -33.44671 1.00000 -33.44671 1.00000
+ 171 -33.44635 1.00000 -33.44635 1.00000
+ 172 -33.43812 1.00000 -33.43812 1.00000
+ 173 -33.43732 1.00000 -33.43732 1.00000
+ 174 -33.41901 1.00000 -33.41901 1.00000
+ 175 -33.41622 1.00000 -33.41622 1.00000
+ 176 -33.40482 1.00000 -33.40482 1.00000
+ 177 -33.40368 1.00000 -33.40368 1.00000
+ 178 -33.40162 1.00000 -33.40162 1.00000
+ 179 -33.40147 1.00000 -33.40147 1.00000
+ 180 -33.40084 1.00000 -33.40084 1.00000
+ 181 -33.39953 1.00000 -33.39953 1.00000
+ 182 -33.39906 1.00000 -33.39906 1.00000
+ 183 -33.39791 1.00000 -33.39791 1.00000
+ 184 -33.39459 1.00000 -33.39459 1.00000
+ 185 -33.39426 1.00000 -33.39426 1.00000
+ 186 -33.39064 1.00000 -33.39064 1.00000
+ 187 -33.39060 1.00000 -33.39060 1.00000
+ 188 -33.38843 1.00000 -33.38843 1.00000
+ 189 -33.38836 1.00000 -33.38836 1.00000
+ 190 -33.38586 1.00000 -33.38586 1.00000
+ 191 -33.38560 1.00000 -33.38560 1.00000
+ 192 -14.45884 1.00000 -14.45884 1.00000
+ 193 -14.02687 1.00000 -14.02687 1.00000
+ 194 -13.97044 1.00000 -13.97044 1.00000
+ 195 -13.96705 1.00000 -13.96705 1.00000
+ 196 -13.96378 1.00000 -13.96378 1.00000
+ 197 -13.91406 1.00000 -13.91406 1.00000
+ 198 -13.87935 1.00000 -13.87935 1.00000
+ 199 -13.87142 1.00000 -13.87142 1.00000
+ 200 -13.83886 1.00000 -13.83886 1.00000
+ 201 -13.79740 1.00000 -13.79740 1.00000
+ 202 -13.79486 1.00000 -13.79486 1.00000
+ 203 -13.77124 1.00000 -13.77124 1.00000
+ 204 -13.71573 1.00000 -13.71573 1.00000
+ 205 -13.68153 1.00000 -13.68153 1.00000
+ 206 -13.64349 1.00000 -13.64349 1.00000
+ 207 -13.60358 1.00000 -13.60358 1.00000
+ 208 -13.57724 1.00000 -13.57724 1.00000
+ 209 -13.55672 1.00000 -13.55672 1.00000
+ 210 -13.51541 1.00000 -13.51541 1.00000
+ 211 -13.49713 1.00000 -13.49713 1.00000
+ 212 -13.48253 1.00000 -13.48253 1.00000
+ 213 -13.47628 1.00000 -13.47628 1.00000
+ 214 -13.44895 1.00000 -13.44895 1.00000
+ 215 -13.44544 1.00000 -13.44544 1.00000
+ 216 -13.43896 1.00000 -13.43896 1.00000
+ 217 -13.43061 1.00000 -13.43061 1.00000
+ 218 -13.41662 1.00000 -13.41662 1.00000
+ 219 -13.41447 1.00000 -13.41447 1.00000
+ 220 -13.41262 1.00000 -13.41262 1.00000
+ 221 -13.35459 1.00000 -13.35459 1.00000
+ 222 -13.34993 1.00000 -13.34993 1.00000
+ 223 -13.32598 1.00000 -13.32598 1.00000
+ 224 -13.32412 1.00000 -13.32412 1.00000
+ 225 -13.30640 1.00000 -13.30640 1.00000
+ 226 -13.30296 1.00000 -13.30296 1.00000
+ 227 -13.29951 1.00000 -13.29951 1.00000
+ 228 -13.27012 1.00000 -13.27012 1.00000
+ 229 -13.26579 1.00000 -13.26579 1.00000
+ 230 -13.24903 1.00000 -13.24903 1.00000
+ 231 -13.24503 1.00000 -13.24503 1.00000
+ 232 -13.24287 1.00000 -13.24287 1.00000
+ 233 -13.23866 1.00000 -13.23866 1.00000
+ 234 -13.22744 1.00000 -13.22744 1.00000
+ 235 -13.19505 1.00000 -13.19505 1.00000
+ 236 -13.17858 1.00000 -13.17858 1.00000
+ 237 -13.15447 1.00000 -13.15447 1.00000
+ 238 -13.12783 1.00000 -13.12783 1.00000
+ 239 0.35362 1.00000 0.35362 1.00000
+ 240 0.36186 1.00000 0.36186 1.00000
+ 241 0.36318 1.00000 0.36318 1.00000
+ 242 0.38402 1.00000 0.38402 1.00000
+ 243 0.81903 1.00000 0.81903 1.00000
+ 244 0.82204 1.00000 0.82204 1.00000
+ 245 0.82473 1.00000 0.82473 1.00000
+ 246 1.12300 1.00000 1.12300 1.00000
+ 247 1.18927 1.00000 1.18927 1.00000
+ 248 1.20048 1.00000 1.20048 1.00000
+ 249 1.29342 1.00000 1.29342 1.00000
+ 250 1.31266 1.00000 1.31266 1.00000
+ 251 1.31874 1.00000 1.31874 1.00000
+ 252 1.40510 1.00000 1.40510 1.00000
+ 253 1.43179 1.00000 1.43179 1.00000
+ 254 1.43386 1.00000 1.43386 1.00000
+ 255 1.47990 1.00000 1.47990 1.00000
+ 256 1.50086 1.00000 1.50086 1.00000
+ 257 1.50719 1.00000 1.50719 1.00000
+ 258 1.51733 1.00000 1.51733 1.00000
+ 259 1.53628 1.00000 1.53628 1.00000
+ 260 1.54242 1.00000 1.54242 1.00000
+ 261 1.54572 1.00000 1.54572 1.00000
+ 262 1.55373 1.00000 1.55373 1.00000
+ 263 1.59131 1.00000 1.59131 1.00000
+ 264 1.59413 1.00000 1.59413 1.00000
+ 265 1.65925 1.00000 1.65925 1.00000
+ 266 1.66360 1.00000 1.66360 1.00000
+ 267 1.66678 1.00000 1.66678 1.00000
+ 268 1.70885 1.00000 1.70885 1.00000
+ 269 1.72105 1.00000 1.72105 1.00000
+ 270 1.80000 1.00000 1.80000 1.00000
+ 271 1.81750 1.00000 1.81750 1.00000
+ 272 1.93266 1.00000 1.93266 1.00000
+ 273 1.99073 1.00000 1.99073 1.00000
+ 274 1.99254 1.00000 1.99254 1.00000
+ 275 2.06505 1.00000 2.06505 1.00000
+ 276 2.08395 1.00000 2.08395 1.00000
+ 277 2.10872 1.00000 2.10872 1.00000
+ 278 2.17016 1.00000 2.17016 1.00000
+ 279 2.27031 1.00000 2.27031 1.00000
+ 280 2.31462 1.00000 2.31462 1.00000
+ 281 2.37080 1.00000 2.37080 1.00000
+ 282 2.40918 1.00000 2.40918 1.00000
+ 283 2.41851 1.00000 2.41851 1.00000
+ 284 2.42718 1.00000 2.42718 1.00000
+ 285 2.48347 1.00000 2.48347 1.00000
+ 286 2.49060 1.00000 2.49060 1.00000
+ 287 2.49229 1.00000 2.49229 1.00000
+ 288 2.59740 1.00000 2.59740 1.00000
+ 289 2.59907 1.00000 2.59907 1.00000
+ 290 2.66964 1.00000 2.66964 1.00000
+ 291 2.70742 1.00000 2.70742 1.00000
+ 292 2.74050 1.00000 2.74050 1.00000
+ 293 2.74861 1.00000 2.74861 1.00000
+ 294 2.75113 1.00000 2.75113 1.00000
+ 295 2.89921 1.00000 2.89921 1.00000
+ 296 2.93982 1.00000 2.93982 1.00000
+ 297 2.95018 1.00000 2.95018 1.00000
+ 298 3.07788 1.00000 3.07788 1.00000
+ 299 3.17622 1.00000 3.17622 1.00000
+ 300 3.20205 1.00000 3.20205 1.00000
+ 301 3.27389 1.00000 3.27389 1.00000
+ 302 3.27651 1.00000 3.27651 1.00000
+ 303 3.30957 1.00000 3.30957 1.00000
+ 304 3.31351 1.00000 3.31351 1.00000
+ 305 3.42989 1.00000 3.42989 1.00000
+ 306 3.52208 1.00000 3.52208 1.00000
+ 307 3.56713 1.00000 3.56713 1.00000
+ 308 3.62807 1.00000 3.62807 1.00000
+ 309 3.63011 1.00000 3.63011 1.00000
+ 310 3.97479 1.00000 3.97479 1.00000
+ 311 4.01714 1.00000 4.01714 1.00000
+ 312 4.01927 1.00000 4.01927 1.00000
+ 313 4.02397 1.00000 4.02397 1.00000
+ 314 4.05248 1.00000 4.05248 1.00000
+ 315 4.06073 1.00000 4.06073 1.00000
+ 316 4.06563 1.00000 4.06563 1.00000
+ 317 4.06586 1.00000 4.06586 1.00000
+ 318 4.06734 1.00000 4.06734 1.00000
+ 319 4.09700 1.00000 4.09700 1.00000
+ 320 4.10875 1.00000 4.10875 1.00000
+ 321 4.16955 1.00000 4.16955 1.00000
+ 322 4.17658 1.00000 4.17658 1.00000
+ 323 4.18474 1.00000 4.18474 1.00000
+ 324 4.23555 1.00000 4.23555 1.00000
+ 325 4.23803 1.00000 4.23803 1.00000
+ 326 4.25299 1.00000 4.25299 1.00000
+ 327 4.27398 1.00000 4.27398 1.00000
+ 328 4.27688 1.00000 4.27688 1.00000
+ 329 4.28375 1.00000 4.28375 1.00000
+ 330 4.29599 1.00000 4.29599 1.00000
+ 331 4.29990 1.00000 4.29990 1.00000
+ 332 4.30930 1.00000 4.30930 1.00000
+ 333 4.32148 1.00000 4.32148 1.00000
+ 334 4.32221 1.00000 4.32221 1.00000
+ 335 4.32962 1.00000 4.32962 1.00000
+ 336 4.34486 1.00000 4.34486 1.00000
+ 337 4.36481 1.00000 4.36481 1.00000
+ 338 4.41123 1.00000 4.41123 1.00000
+ 339 4.41788 1.00000 4.41788 1.00000
+ 340 4.44787 1.00000 4.44787 1.00000
+ 341 4.45613 1.00000 4.45613 1.00000
+ 342 4.48703 1.00000 4.48703 1.00000
+ 343 4.50087 1.00000 4.50087 1.00000
+ 344 4.55226 1.00000 4.55226 1.00000
+ 345 4.56486 1.00000 4.56486 1.00000
+ 346 4.57338 1.00000 4.57338 1.00000
+ 347 4.58300 1.00000 4.58300 1.00000
+ 348 4.59986 1.00000 4.59986 1.00000
+ 349 4.60890 1.00000 4.60890 1.00000
+ 350 4.63605 1.00000 4.63605 1.00000
+ 351 4.64838 1.00000 4.64838 1.00000
+ 352 4.65312 1.00000 4.65312 1.00000
+ 353 4.66967 1.00000 4.66967 1.00000
+ 354 4.67576 1.00000 4.67576 1.00000
+ 355 4.69379 1.00000 4.69379 1.00000
+ 356 4.74273 1.00000 4.74273 1.00000
+ 357 4.75202 1.00000 4.75202 1.00000
+ 358 4.79100 1.00000 4.79100 1.00000
+ 359 4.81949 1.00000 4.81949 1.00000
+ 360 4.83464 1.00000 4.83464 1.00000
+ 361 4.83730 1.00000 4.83730 1.00000
+ 362 4.84467 1.00000 4.84467 1.00000
+ 363 4.85082 1.00000 4.85082 1.00000
+ 364 4.85889 1.00000 4.85889 1.00000
+ 365 4.86593 1.00000 4.86593 1.00000
+ 366 4.94307 1.00000 4.94307 1.00000
+ 367 4.97357 1.00000 4.97357 1.00000
+ 368 5.00418 1.00000 5.00418 1.00000
+ 369 5.07007 1.00000 5.07007 1.00000
+ 370 5.07464 1.00000 5.07464 1.00000
+ 371 5.11538 1.00000 5.11538 1.00000
+ 372 5.12154 1.00000 5.12154 1.00000
+ 373 5.16789 1.00000 5.16789 1.00000
+ 374 5.17015 1.00000 5.17015 1.00000
+ 375 5.24600 1.00000 5.24600 1.00000
+ 376 5.32231 1.00000 5.32231 1.00000
+ 377 5.33157 1.00000 5.33157 1.00000
+ 378 5.33712 1.00000 5.33712 1.00000
+ 379 5.36682 1.00000 5.36682 1.00000
+ 380 7.70742 0.00002 7.70742 0.00002
+ 381 9.51088 0.00000 9.51088 0.00000
+ 382 11.45175 0.00000 11.45175 0.00000
+ 383 11.75974 0.00000 11.75974 0.00000
+ 384 11.85979 0.00000 11.85979 0.00000
+ 385 11.94048 0.00000 11.94048 0.00000
+ 386 12.30142 0.00000 12.30142 0.00000
+ 387 12.41913 0.00000 12.41913 0.00000
+ 388 12.44132 0.00000 12.44132 0.00000
+ 389 12.47606 0.00000 12.47606 0.00000
+ 390 12.54277 0.00000 12.54277 0.00000
+ 391 12.56367 0.00000 12.56367 0.00000
+ 392 12.57267 0.00000 12.57267 0.00000
+ 393 12.60107 0.00000 12.60107 0.00000
+ 394 12.92083 0.00000 12.92083 0.00000
+ 395 13.12153 0.00000 13.12153 0.00000
+ 396 13.17075 0.00000 13.17075 0.00000
+ 397 13.23842 0.00000 13.23842 0.00000
+ 398 13.48051 0.00000 13.48051 0.00000
+ 399 13.61380 0.00000 13.61380 0.00000
+ 400 13.87142 0.00000 13.87142 0.00000
+ 401 13.94984 0.00000 13.94984 0.00000
+ 402 14.01425 0.00000 14.01425 0.00000
+ 403 14.07130 0.00000 14.07130 0.00000
+ 404 14.12182 0.00000 14.12182 0.00000
+ 405 14.15149 0.00000 14.15149 0.00000
+ 406 14.20184 0.00000 14.20184 0.00000
+ 407 14.32136 0.00000 14.32136 0.00000
+ 408 14.48993 0.00000 14.48993 0.00000
+ 409 14.49744 0.00000 14.49744 0.00000
+ 410 14.50700 0.00000 14.50700 0.00000
+ 411 14.51403 0.00000 14.51403 0.00000
+ 412 14.72709 0.00000 14.72709 0.00000
+ 413 14.78964 0.00000 14.78964 0.00000
+ 414 14.79242 0.00000 14.79242 0.00000
+ 415 14.80575 0.00000 14.80575 0.00000
+ 416 14.93904 0.00000 14.93904 0.00000
+ 417 14.96486 0.00000 14.96486 0.00000
+ 418 14.99332 0.00000 14.99332 0.00000
+ 419 15.19253 0.00000 15.19253 0.00000
+ 420 15.23850 0.00000 15.23850 0.00000
+ 421 15.25546 0.00000 15.25546 0.00000
+ 422 15.30850 0.00000 15.30850 0.00000
+ 423 15.35395 0.00000 15.35395 0.00000
+ 424 15.40754 0.00000 15.40754 0.00000
+ 425 15.43597 0.00000 15.43597 0.00000
+ 426 15.48197 0.00000 15.48197 0.00000
+ 427 15.54443 0.00000 15.54443 0.00000
+ 428 15.60201 0.00000 15.60201 0.00000
+ 429 15.70220 0.00000 15.70220 0.00000
+ 430 15.77809 0.00000 15.77809 0.00000
+ 431 15.88699 0.00000 15.88699 0.00000
+ 432 15.92042 0.00000 15.92042 0.00000
+ 433 16.01373 0.00000 16.01373 0.00000
+ 434 16.21748 0.00000 16.21748 0.00000
+ 435 16.30616 0.00000 16.30616 0.00000
+ 436 16.31463 0.00000 16.31463 0.00000
+ 437 16.38950 0.00000 16.38950 0.00000
+ 438 16.38993 0.00000 16.38993 0.00000
+ 439 16.46052 0.00000 16.46052 0.00000
+ 440 16.50779 0.00000 16.50779 0.00000
+ 441 16.55988 0.00000 16.55988 0.00000
+ 442 16.64674 0.00000 16.64674 0.00000
+ 443 16.67160 0.00000 16.67160 0.00000
+ 444 16.68167 0.00000 16.68167 0.00000
+ 445 16.76119 0.00000 16.76119 0.00000
+ 446 16.78042 0.00000 16.78042 0.00000
+ 447 16.86527 0.00000 16.86527 0.00000
+ 448 16.93452 0.00000 16.93452 0.00000
+ 449 16.97520 0.00000 16.97520 0.00000
+ 450 17.01386 0.00000 17.01386 0.00000
+ 451 17.05265 0.00000 17.05265 0.00000
+ 452 17.09641 0.00000 17.09641 0.00000
+ 453 17.11782 0.00000 17.11782 0.00000
+ 454 17.15766 0.00000 17.15766 0.00000
+ 455 17.17705 0.00000 17.17705 0.00000
+ 456 17.19626 0.00000 17.19626 0.00000
+ 457 17.22344 0.00000 17.22344 0.00000
+ 458 17.28314 0.00000 17.28314 0.00000
+ 459 17.33125 0.00000 17.33125 0.00000
+
+Fermi level: 6.60705
+
+Gap: 2.341 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.03107 -0.01067 0.00492
+ 1 Mg 0.00757 0.02603 -0.00807
+ 2 Mg 0.01122 -0.02193 -0.00700
+ 3 Mg -0.01246 0.01191 0.00081
+ 4 Mg -0.00757 -0.02603 0.00807
+ 5 Mg 0.00230 -0.00238 0.01421
+ 6 Mg 0.03107 0.01067 -0.00492
+ 7 Mg 0.01801 0.01865 -0.03775
+ 8 Mg -0.01122 0.00087 -0.00929
+ 9 Mg 0.01246 -0.01191 -0.00081
+ 10 Mg -0.00679 -0.00676 -0.02387
+ 11 Mg -0.01122 0.02193 0.00700
+ 12 Mg 0.05240 0.03928 -0.06537
+ 13 Mg 0.01466 0.00809 0.01953
+ 14 Mg -0.00602 -0.00171 -0.01144
+ 15 Mg -0.01997 -0.01121 -0.01744
+ 16 Mg 0.04500 -0.00800 0.00297
+ 17 Mg -0.02231 0.00165 0.02455
+ 18 Mg 0.00723 -0.07830 -0.01088
+ 19 Mg 0.00162 0.00811 0.02757
+ 20 Mg -0.03628 0.00812 -0.06323
+ 21 Mg 0.02508 -0.00046 -0.01846
+ 22 Mg 0.09029 -0.01516 -0.01340
+ 23 Mg 0.00585 0.02482 -0.00242
+ 24 Mg -0.00973 0.01882 -0.01186
+ 25 Mg 0.02771 0.00939 -0.01068
+ 26 Mg 0.01706 -0.02187 -0.00553
+ 27 Mg -0.00162 -0.00811 -0.02757
+ 28 Mg -0.00723 0.07830 0.01088
+ 29 Mg -0.04500 0.00800 -0.00297
+ 30 Mg 0.01997 0.01121 0.01744
+ 31 Mg 0.00602 0.00171 0.01144
+ 32 Mg -0.00388 -0.01467 0.00821
+ 33 Mg -0.02771 -0.00939 0.01068
+ 34 Mg 0.00973 -0.01882 0.01186
+ 35 Mg -0.09029 0.01516 0.01340
+ 36 Mg -0.02508 0.00046 0.01846
+ 37 Mg 0.03628 -0.00812 0.06323
+ 38 Mg 0.01122 -0.00087 0.00929
+ 39 Mg -0.01801 -0.01865 0.03775
+ 40 Mg -0.01706 0.02187 0.00553
+ 41 Mg -0.00230 0.00238 -0.01421
+ 42 Mg -0.01466 -0.00809 -0.01953
+ 43 Mg -0.05240 -0.03928 0.06537
+ 44 Mg 0.00388 0.01467 -0.00821
+ 45 Mg 0.00679 0.00676 0.02387
+ 46 Mg 0.02231 -0.00165 -0.02455
+ 47 Mg -0.00585 -0.02482 0.00242
+ 48 O 0.02462 -0.00250 0.03628
+ 49 O 0.02083 -0.04013 -0.00922
+ 50 O 0.03498 -0.01592 0.03424
+ 51 O -0.03429 -0.02273 0.02399
+ 52 O 0.04570 0.00772 -0.02523
+ 53 O -0.00000 -0.00000 0.00000
+ 54 O -0.01457 0.00848 -0.01453
+ 55 O 0.03429 0.02273 -0.02399
+ 56 O -0.00295 -0.00194 0.03393
+ 57 O -0.02304 -0.00389 0.01272
+ 58 O -0.00000 0.00000 0.00000
+ 59 O 0.00690 -0.00977 0.01876
+ 60 O -0.02083 0.04013 0.00922
+ 61 O -0.03007 -0.00364 -0.01571
+ 62 O -0.00000 -0.00000 -0.00000
+ 63 O -0.02462 0.00250 -0.03628
+ 64 O -0.06543 -0.01106 0.03612
+ 65 O -0.00690 0.00977 -0.01876
+ 66 O -0.01341 -0.01983 -0.03036
+ 67 O -0.01458 0.01004 0.01340
+ 68 O -0.03498 0.01592 -0.03424
+ 69 O 0.00080 0.00014 -0.00044
+ 70 O 0.01457 -0.00848 0.01453
+ 71 O -0.00876 -0.01103 -0.01925
+ 72 O -0.01584 -0.01519 0.00339
+ 73 O -0.04570 -0.00772 0.02523
+ 74 O -0.01836 0.00355 -0.03973
+ 75 O 0.00000 -0.00000 0.00000
+ 76 O -0.04277 0.00970 0.01856
+ 77 O 0.01584 0.01519 -0.00339
+ 78 O 0.00876 0.01103 0.01925
+ 79 O 0.02304 0.00389 -0.01272
+ 80 O -0.01490 0.01932 -0.04533
+ 81 O 0.00000 0.00000 0.00000
+ 82 O 0.00787 0.04498 -0.00663
+ 83 O 0.01458 -0.01004 -0.01340
+ 84 O 0.01341 0.01983 0.03036
+ 85 O 0.00000 -0.00000 -0.00000
+ 86 O 0.06543 0.01106 -0.03612
+ 87 O -0.00787 -0.04498 0.00663
+ 88 O 0.03007 0.00364 0.01571
+ 89 O 0.00000 0.00000 0.00000
+ 90 O -0.00080 -0.00014 0.00044
+ 91 O 0.04277 -0.00970 -0.01856
+ 92 O 0.00295 0.00194 -0.03393
+ 93 O 0.01836 -0.00355 0.03973
+ 94 O 0.01490 -0.01932 0.04533
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg
+ O OMg
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.282120 0.144437 7.811309 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.576158 -2.178153 7.117117 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.167216 5.241699 7.812292 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.426575 2.907471 7.094798 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.857433 0.144530 7.826901 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.692083 0.576157 6.362119 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.563395 -2.178060 7.132709 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.000016 -1.742547 5.707868 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.530844 -1.289962 4.271390 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.010876 5.227021 7.849220 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.589142 5.662376 6.421470 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.729765 2.892794 7.131725 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.850353 3.344202 5.687013 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.854698 3.774162 4.270083 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.457623 0.543405 6.429598 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.877834 0.999576 4.986057 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.730921 1.449971 3.549914 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.176986 -1.736282 5.689870 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578333 -1.307916 4.269983 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000959 -0.851033 2.831035 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.579279 5.669214 6.407997 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.069404 6.167211 5.140320 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.567835 6.536653 3.553412 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.307290 3.328475 5.708796 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.796542 3.634602 4.367162 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.008892 4.109158 2.808362 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.015928 1.016475 4.979140 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.436491 1.432068 3.573544 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859118 1.888951 2.134596 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.168371 -0.868935 2.854665 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.559616 -0.418541 1.418522 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.020173 0.037630 -0.025019 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.179917 6.104426 4.983630 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.727618 6.639994 3.596217 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.077817 7.114549 2.037417 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.286560 4.212498 2.851167 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.788129 4.581940 1.264259 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.860553 5.079937 -0.003418 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.968294 1.870997 2.133189 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.437434 2.323582 0.696711 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733874 -0.435440 1.425438 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.129534 0.004878 0.042460 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.176379 6.974989 2.134496 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.569078 7.404950 0.717566 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.851160 4.644726 1.420949 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.307867 5.086775 -0.016891 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.572817 2.317317 0.714709 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.723787 7.420676 0.695783 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.295921 -0.178277 4.621821 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.404345 7.738934 3.920894 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.364896 4.947500 4.599642 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.122083 2.621582 3.923864 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.809096 -0.136762 4.597780 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.801912 7.634131 3.887459 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.908994 8.127569 2.480715 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.278985 8.548442 1.090911 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.621742 4.955192 4.571989 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.034253 2.694745 3.889734 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.626732 3.010218 2.483685 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.122284 3.499296 1.072501 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.858470 0.759312 1.782758 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.867235 1.160775 0.360042 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.684473 8.054406 2.514845 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.911246 8.665212 1.002517 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.698903 6.387453 8.165440 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.646171 5.801651 1.804937 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.016189 6.246238 0.355451 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.520637 3.115021 2.517119 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.022165 3.540833 1.124305 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.582241 1.308615 8.210467 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.246547 0.717797 1.806799 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.712979 1.193966 0.363184 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.460985 6.374723 8.205487 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.292660 6.825878 6.733550 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.696560 7.208318 5.280274 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.340467 5.793959 1.832590 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.846728 6.223028 0.428726 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.519909 1.295122 8.085163 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.175998 1.747040 6.778578 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.629971 2.083939 5.402062 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.429785 -0.579739 6.044537 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.917542 6.839371 6.858854 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.403558 7.249855 5.332078 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.297464 4.502913 6.049128 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.023534 1.759770 6.738530 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.560260 2.200709 5.313668 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.724472 -0.612931 6.041395 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.871997 4.526123 5.975853 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:40:46 56.230677 -3.72 -0.0000
+iter: 2 20:40:51 56.230460 -4.73 -3.69 -0.0000
+iter: 3 20:40:55 56.230469c -5.72 -3.70 -0.0000
+iter: 4 20:40:59 56.230797c -5.77 -3.70 -0.0000
+iter: 5 20:41:04 56.230788c -5.64 -4.01c -0.0000
+iter: 6 20:41:08 56.230840c -6.36 -4.26c +0.0000
+iter: 7 20:41:13 56.230842c -7.10 -4.46c +0.0000
+iter: 8 20:41:17 56.230843c -7.52c -4.68c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.269566, -3.218699, -0.497223) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, 0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, 0.000000)
+ 37 Mg ( 0.000000, 0.000000, 0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, 0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, 0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, -0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, -0.000000)
+ 81 O ( 0.000000, 0.000000, -0.000000)
+ 82 O ( 0.000000, 0.000000, 0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, 0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1300.205006
+Potential: +1831.624178
+External: +0.000000
+XC: -485.794993
+Entropy (-ST): -0.000091
+Local: +10.606710
+SIC: +0.000000
+--------------------------
+Free energy: +56.230798
+Extrapolated: +56.230843
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.22354 1.00000 -67.22354 1.00000
+ 1 -67.22338 1.00000 -67.22338 1.00000
+ 2 -67.21154 1.00000 -67.21154 1.00000
+ 3 -67.21099 1.00000 -67.21099 1.00000
+ 4 -67.21099 1.00000 -67.21099 1.00000
+ 5 -67.21095 1.00000 -67.21095 1.00000
+ 6 -66.91848 1.00000 -66.91848 1.00000
+ 7 -66.91740 1.00000 -66.91740 1.00000
+ 8 -66.91684 1.00000 -66.91684 1.00000
+ 9 -66.91645 1.00000 -66.91645 1.00000
+ 10 -66.90551 1.00000 -66.90551 1.00000
+ 11 -66.90434 1.00000 -66.90434 1.00000
+ 12 -66.90369 1.00000 -66.90369 1.00000
+ 13 -66.90302 1.00000 -66.90302 1.00000
+ 14 -66.89463 1.00000 -66.89463 1.00000
+ 15 -66.89450 1.00000 -66.89450 1.00000
+ 16 -66.89394 1.00000 -66.89394 1.00000
+ 17 -66.89390 1.00000 -66.89390 1.00000
+ 18 -66.86179 1.00000 -66.86179 1.00000
+ 19 -66.86086 1.00000 -66.86086 1.00000
+ 20 -66.86032 1.00000 -66.86032 1.00000
+ 21 -66.86032 1.00000 -66.86032 1.00000
+ 22 -66.85899 1.00000 -66.85899 1.00000
+ 23 -66.85860 1.00000 -66.85860 1.00000
+ 24 -66.85751 1.00000 -66.85751 1.00000
+ 25 -66.85733 1.00000 -66.85733 1.00000
+ 26 -66.84920 1.00000 -66.84920 1.00000
+ 27 -66.84789 1.00000 -66.84789 1.00000
+ 28 -66.84773 1.00000 -66.84773 1.00000
+ 29 -66.84674 1.00000 -66.84674 1.00000
+ 30 -66.78242 1.00000 -66.78242 1.00000
+ 31 -66.78197 1.00000 -66.78197 1.00000
+ 32 -66.78152 1.00000 -66.78152 1.00000
+ 33 -66.78149 1.00000 -66.78149 1.00000
+ 34 -66.75578 1.00000 -66.75578 1.00000
+ 35 -66.75532 1.00000 -66.75532 1.00000
+ 36 -66.75481 1.00000 -66.75481 1.00000
+ 37 -66.75479 1.00000 -66.75479 1.00000
+ 38 -66.75039 1.00000 -66.75039 1.00000
+ 39 -66.75019 1.00000 -66.75019 1.00000
+ 40 -66.71667 1.00000 -66.71667 1.00000
+ 41 -66.71643 1.00000 -66.71643 1.00000
+ 42 -66.66912 1.00000 -66.66912 1.00000
+ 43 -66.66836 1.00000 -66.66836 1.00000
+ 44 -66.66698 1.00000 -66.66698 1.00000
+ 45 -66.66667 1.00000 -66.66667 1.00000
+ 46 -66.65421 1.00000 -66.65421 1.00000
+ 47 -66.65415 1.00000 -66.65415 1.00000
+ 48 -34.02772 1.00000 -34.02772 1.00000
+ 49 -34.02465 1.00000 -34.02465 1.00000
+ 50 -34.01174 1.00000 -34.01174 1.00000
+ 51 -34.00997 1.00000 -34.00997 1.00000
+ 52 -34.00974 1.00000 -34.00974 1.00000
+ 53 -34.00573 1.00000 -34.00573 1.00000
+ 54 -33.93536 1.00000 -33.93536 1.00000
+ 55 -33.93239 1.00000 -33.93239 1.00000
+ 56 -33.93107 1.00000 -33.93107 1.00000
+ 57 -33.92690 1.00000 -33.92690 1.00000
+ 58 -33.92563 1.00000 -33.92563 1.00000
+ 59 -33.91940 1.00000 -33.91940 1.00000
+ 60 -33.91838 1.00000 -33.91838 1.00000
+ 61 -33.91688 1.00000 -33.91688 1.00000
+ 62 -33.91624 1.00000 -33.91624 1.00000
+ 63 -33.91544 1.00000 -33.91544 1.00000
+ 64 -33.91361 1.00000 -33.91361 1.00000
+ 65 -33.90861 1.00000 -33.90861 1.00000
+ 66 -33.68628 1.00000 -33.68628 1.00000
+ 67 -33.67830 1.00000 -33.67830 1.00000
+ 68 -33.67719 1.00000 -33.67719 1.00000
+ 69 -33.67578 1.00000 -33.67578 1.00000
+ 70 -33.67122 1.00000 -33.67122 1.00000
+ 71 -33.66891 1.00000 -33.66891 1.00000
+ 72 -33.66611 1.00000 -33.66611 1.00000
+ 73 -33.66502 1.00000 -33.66502 1.00000
+ 74 -33.66444 1.00000 -33.66444 1.00000
+ 75 -33.65923 1.00000 -33.65923 1.00000
+ 76 -33.65810 1.00000 -33.65810 1.00000
+ 77 -33.65780 1.00000 -33.65780 1.00000
+ 78 -33.65747 1.00000 -33.65747 1.00000
+ 79 -33.65640 1.00000 -33.65640 1.00000
+ 80 -33.64994 1.00000 -33.64994 1.00000
+ 81 -33.64961 1.00000 -33.64961 1.00000
+ 82 -33.64825 1.00000 -33.64825 1.00000
+ 83 -33.64585 1.00000 -33.64585 1.00000
+ 84 -33.64567 1.00000 -33.64567 1.00000
+ 85 -33.64117 1.00000 -33.64117 1.00000
+ 86 -33.63998 1.00000 -33.63998 1.00000
+ 87 -33.63582 1.00000 -33.63582 1.00000
+ 88 -33.63360 1.00000 -33.63360 1.00000
+ 89 -33.63356 1.00000 -33.63356 1.00000
+ 90 -33.62866 1.00000 -33.62866 1.00000
+ 91 -33.62825 1.00000 -33.62825 1.00000
+ 92 -33.62675 1.00000 -33.62675 1.00000
+ 93 -33.62593 1.00000 -33.62593 1.00000
+ 94 -33.62552 1.00000 -33.62552 1.00000
+ 95 -33.62463 1.00000 -33.62463 1.00000
+ 96 -33.62323 1.00000 -33.62323 1.00000
+ 97 -33.62299 1.00000 -33.62299 1.00000
+ 98 -33.62072 1.00000 -33.62072 1.00000
+ 99 -33.61990 1.00000 -33.61990 1.00000
+ 100 -33.61831 1.00000 -33.61831 1.00000
+ 101 -33.61605 1.00000 -33.61605 1.00000
+ 102 -33.61587 1.00000 -33.61587 1.00000
+ 103 -33.61531 1.00000 -33.61531 1.00000
+ 104 -33.61400 1.00000 -33.61400 1.00000
+ 105 -33.61365 1.00000 -33.61365 1.00000
+ 106 -33.61310 1.00000 -33.61310 1.00000
+ 107 -33.61276 1.00000 -33.61276 1.00000
+ 108 -33.61136 1.00000 -33.61136 1.00000
+ 109 -33.61077 1.00000 -33.61077 1.00000
+ 110 -33.61031 1.00000 -33.61031 1.00000
+ 111 -33.60941 1.00000 -33.60941 1.00000
+ 112 -33.60933 1.00000 -33.60933 1.00000
+ 113 -33.60668 1.00000 -33.60668 1.00000
+ 114 -33.60311 1.00000 -33.60311 1.00000
+ 115 -33.60197 1.00000 -33.60197 1.00000
+ 116 -33.60145 1.00000 -33.60145 1.00000
+ 117 -33.60059 1.00000 -33.60059 1.00000
+ 118 -33.59526 1.00000 -33.59526 1.00000
+ 119 -33.59363 1.00000 -33.59363 1.00000
+ 120 -33.59089 1.00000 -33.59089 1.00000
+ 121 -33.58908 1.00000 -33.58908 1.00000
+ 122 -33.58848 1.00000 -33.58848 1.00000
+ 123 -33.58675 1.00000 -33.58675 1.00000
+ 124 -33.58244 1.00000 -33.58244 1.00000
+ 125 -33.58193 1.00000 -33.58193 1.00000
+ 126 -33.58180 1.00000 -33.58180 1.00000
+ 127 -33.57971 1.00000 -33.57971 1.00000
+ 128 -33.57852 1.00000 -33.57852 1.00000
+ 129 -33.57793 1.00000 -33.57793 1.00000
+ 130 -33.57718 1.00000 -33.57718 1.00000
+ 131 -33.57523 1.00000 -33.57523 1.00000
+ 132 -33.57416 1.00000 -33.57416 1.00000
+ 133 -33.57326 1.00000 -33.57326 1.00000
+ 134 -33.56770 1.00000 -33.56770 1.00000
+ 135 -33.56665 1.00000 -33.56665 1.00000
+ 136 -33.56228 1.00000 -33.56228 1.00000
+ 137 -33.55805 1.00000 -33.55805 1.00000
+ 138 -33.52168 1.00000 -33.52168 1.00000
+ 139 -33.52106 1.00000 -33.52106 1.00000
+ 140 -33.52074 1.00000 -33.52074 1.00000
+ 141 -33.51985 1.00000 -33.51985 1.00000
+ 142 -33.51739 1.00000 -33.51739 1.00000
+ 143 -33.51687 1.00000 -33.51687 1.00000
+ 144 -33.51575 1.00000 -33.51575 1.00000
+ 145 -33.51545 1.00000 -33.51545 1.00000
+ 146 -33.50982 1.00000 -33.50982 1.00000
+ 147 -33.50930 1.00000 -33.50930 1.00000
+ 148 -33.50888 1.00000 -33.50888 1.00000
+ 149 -33.50858 1.00000 -33.50858 1.00000
+ 150 -33.49617 1.00000 -33.49617 1.00000
+ 151 -33.49480 1.00000 -33.49480 1.00000
+ 152 -33.49457 1.00000 -33.49457 1.00000
+ 153 -33.49377 1.00000 -33.49377 1.00000
+ 154 -33.49133 1.00000 -33.49133 1.00000
+ 155 -33.49101 1.00000 -33.49101 1.00000
+ 156 -33.48854 1.00000 -33.48854 1.00000
+ 157 -33.48841 1.00000 -33.48841 1.00000
+ 158 -33.48716 1.00000 -33.48716 1.00000
+ 159 -33.48708 1.00000 -33.48708 1.00000
+ 160 -33.48621 1.00000 -33.48621 1.00000
+ 161 -33.48611 1.00000 -33.48611 1.00000
+ 162 -33.48572 1.00000 -33.48572 1.00000
+ 163 -33.48555 1.00000 -33.48555 1.00000
+ 164 -33.48549 1.00000 -33.48549 1.00000
+ 165 -33.48512 1.00000 -33.48512 1.00000
+ 166 -33.47972 1.00000 -33.47972 1.00000
+ 167 -33.47891 1.00000 -33.47891 1.00000
+ 168 -33.45715 1.00000 -33.45715 1.00000
+ 169 -33.45584 1.00000 -33.45584 1.00000
+ 170 -33.45325 1.00000 -33.45325 1.00000
+ 171 -33.45288 1.00000 -33.45288 1.00000
+ 172 -33.44508 1.00000 -33.44508 1.00000
+ 173 -33.44418 1.00000 -33.44418 1.00000
+ 174 -33.41839 1.00000 -33.41839 1.00000
+ 175 -33.41552 1.00000 -33.41552 1.00000
+ 176 -33.40382 1.00000 -33.40382 1.00000
+ 177 -33.40259 1.00000 -33.40259 1.00000
+ 178 -33.40048 1.00000 -33.40048 1.00000
+ 179 -33.40025 1.00000 -33.40025 1.00000
+ 180 -33.39965 1.00000 -33.39965 1.00000
+ 181 -33.39827 1.00000 -33.39827 1.00000
+ 182 -33.39793 1.00000 -33.39793 1.00000
+ 183 -33.39683 1.00000 -33.39683 1.00000
+ 184 -33.39206 1.00000 -33.39206 1.00000
+ 185 -33.39173 1.00000 -33.39173 1.00000
+ 186 -33.38983 1.00000 -33.38983 1.00000
+ 187 -33.38968 1.00000 -33.38968 1.00000
+ 188 -33.38670 1.00000 -33.38670 1.00000
+ 189 -33.38652 1.00000 -33.38652 1.00000
+ 190 -33.38281 1.00000 -33.38281 1.00000
+ 191 -33.38250 1.00000 -33.38250 1.00000
+ 192 -14.46120 1.00000 -14.46120 1.00000
+ 193 -14.03005 1.00000 -14.03005 1.00000
+ 194 -13.97687 1.00000 -13.97687 1.00000
+ 195 -13.97297 1.00000 -13.97297 1.00000
+ 196 -13.96898 1.00000 -13.96898 1.00000
+ 197 -13.91292 1.00000 -13.91292 1.00000
+ 198 -13.87848 1.00000 -13.87848 1.00000
+ 199 -13.87587 1.00000 -13.87587 1.00000
+ 200 -13.84387 1.00000 -13.84387 1.00000
+ 201 -13.80209 1.00000 -13.80209 1.00000
+ 202 -13.79591 1.00000 -13.79591 1.00000
+ 203 -13.76758 1.00000 -13.76758 1.00000
+ 204 -13.71878 1.00000 -13.71878 1.00000
+ 205 -13.68051 1.00000 -13.68051 1.00000
+ 206 -13.64484 1.00000 -13.64484 1.00000
+ 207 -13.60620 1.00000 -13.60620 1.00000
+ 208 -13.57333 1.00000 -13.57333 1.00000
+ 209 -13.56491 1.00000 -13.56491 1.00000
+ 210 -13.51546 1.00000 -13.51546 1.00000
+ 211 -13.50899 1.00000 -13.50899 1.00000
+ 212 -13.49005 1.00000 -13.49005 1.00000
+ 213 -13.48200 1.00000 -13.48200 1.00000
+ 214 -13.45241 1.00000 -13.45241 1.00000
+ 215 -13.44702 1.00000 -13.44702 1.00000
+ 216 -13.44293 1.00000 -13.44293 1.00000
+ 217 -13.42640 1.00000 -13.42640 1.00000
+ 218 -13.42606 1.00000 -13.42606 1.00000
+ 219 -13.42484 1.00000 -13.42484 1.00000
+ 220 -13.41539 1.00000 -13.41539 1.00000
+ 221 -13.35653 1.00000 -13.35653 1.00000
+ 222 -13.35081 1.00000 -13.35081 1.00000
+ 223 -13.32388 1.00000 -13.32388 1.00000
+ 224 -13.31950 1.00000 -13.31950 1.00000
+ 225 -13.30344 1.00000 -13.30344 1.00000
+ 226 -13.30017 1.00000 -13.30017 1.00000
+ 227 -13.29530 1.00000 -13.29530 1.00000
+ 228 -13.26309 1.00000 -13.26309 1.00000
+ 229 -13.25970 1.00000 -13.25970 1.00000
+ 230 -13.24301 1.00000 -13.24301 1.00000
+ 231 -13.24181 1.00000 -13.24181 1.00000
+ 232 -13.23776 1.00000 -13.23776 1.00000
+ 233 -13.23298 1.00000 -13.23298 1.00000
+ 234 -13.22291 1.00000 -13.22291 1.00000
+ 235 -13.18676 1.00000 -13.18676 1.00000
+ 236 -13.16525 1.00000 -13.16525 1.00000
+ 237 -13.14142 1.00000 -13.14142 1.00000
+ 238 -13.10926 1.00000 -13.10926 1.00000
+ 239 0.35291 1.00000 0.35291 1.00000
+ 240 0.36183 1.00000 0.36183 1.00000
+ 241 0.36368 1.00000 0.36368 1.00000
+ 242 0.38223 1.00000 0.38223 1.00000
+ 243 0.81754 1.00000 0.81754 1.00000
+ 244 0.82112 1.00000 0.82112 1.00000
+ 245 0.82430 1.00000 0.82430 1.00000
+ 246 1.12283 1.00000 1.12283 1.00000
+ 247 1.18624 1.00000 1.18624 1.00000
+ 248 1.19920 1.00000 1.19920 1.00000
+ 249 1.29270 1.00000 1.29270 1.00000
+ 250 1.30930 1.00000 1.30930 1.00000
+ 251 1.31565 1.00000 1.31565 1.00000
+ 252 1.40068 1.00000 1.40068 1.00000
+ 253 1.43204 1.00000 1.43204 1.00000
+ 254 1.43229 1.00000 1.43229 1.00000
+ 255 1.48027 1.00000 1.48027 1.00000
+ 256 1.50077 1.00000 1.50077 1.00000
+ 257 1.50314 1.00000 1.50314 1.00000
+ 258 1.52023 1.00000 1.52023 1.00000
+ 259 1.53947 1.00000 1.53947 1.00000
+ 260 1.54139 1.00000 1.54139 1.00000
+ 261 1.54628 1.00000 1.54628 1.00000
+ 262 1.54907 1.00000 1.54907 1.00000
+ 263 1.59046 1.00000 1.59046 1.00000
+ 264 1.59189 1.00000 1.59189 1.00000
+ 265 1.65648 1.00000 1.65648 1.00000
+ 266 1.66746 1.00000 1.66746 1.00000
+ 267 1.66977 1.00000 1.66977 1.00000
+ 268 1.71229 1.00000 1.71229 1.00000
+ 269 1.72465 1.00000 1.72465 1.00000
+ 270 1.79660 1.00000 1.79660 1.00000
+ 271 1.82022 1.00000 1.82022 1.00000
+ 272 1.92943 1.00000 1.92943 1.00000
+ 273 1.99126 1.00000 1.99126 1.00000
+ 274 1.99672 1.00000 1.99672 1.00000
+ 275 2.06540 1.00000 2.06540 1.00000
+ 276 2.07996 1.00000 2.07996 1.00000
+ 277 2.11281 1.00000 2.11281 1.00000
+ 278 2.16932 1.00000 2.16932 1.00000
+ 279 2.27064 1.00000 2.27064 1.00000
+ 280 2.31139 1.00000 2.31139 1.00000
+ 281 2.37502 1.00000 2.37502 1.00000
+ 282 2.40542 1.00000 2.40542 1.00000
+ 283 2.42125 1.00000 2.42125 1.00000
+ 284 2.42525 1.00000 2.42525 1.00000
+ 285 2.48783 1.00000 2.48783 1.00000
+ 286 2.48935 1.00000 2.48935 1.00000
+ 287 2.49210 1.00000 2.49210 1.00000
+ 288 2.59355 1.00000 2.59355 1.00000
+ 289 2.60354 1.00000 2.60354 1.00000
+ 290 2.66629 1.00000 2.66629 1.00000
+ 291 2.70540 1.00000 2.70540 1.00000
+ 292 2.73687 1.00000 2.73687 1.00000
+ 293 2.75198 1.00000 2.75198 1.00000
+ 294 2.75358 1.00000 2.75358 1.00000
+ 295 2.89922 1.00000 2.89922 1.00000
+ 296 2.93905 1.00000 2.93905 1.00000
+ 297 2.94996 1.00000 2.94996 1.00000
+ 298 3.07723 1.00000 3.07723 1.00000
+ 299 3.17415 1.00000 3.17415 1.00000
+ 300 3.20609 1.00000 3.20609 1.00000
+ 301 3.27222 1.00000 3.27222 1.00000
+ 302 3.27515 1.00000 3.27515 1.00000
+ 303 3.30919 1.00000 3.30919 1.00000
+ 304 3.31233 1.00000 3.31233 1.00000
+ 305 3.42791 1.00000 3.42791 1.00000
+ 306 3.52068 1.00000 3.52068 1.00000
+ 307 3.56892 1.00000 3.56892 1.00000
+ 308 3.62512 1.00000 3.62512 1.00000
+ 309 3.63144 1.00000 3.63144 1.00000
+ 310 3.96999 1.00000 3.96999 1.00000
+ 311 4.01151 1.00000 4.01151 1.00000
+ 312 4.01587 1.00000 4.01587 1.00000
+ 313 4.02497 1.00000 4.02497 1.00000
+ 314 4.05028 1.00000 4.05028 1.00000
+ 315 4.05440 1.00000 4.05440 1.00000
+ 316 4.05875 1.00000 4.05875 1.00000
+ 317 4.06559 1.00000 4.06559 1.00000
+ 318 4.06672 1.00000 4.06672 1.00000
+ 319 4.09717 1.00000 4.09717 1.00000
+ 320 4.11225 1.00000 4.11225 1.00000
+ 321 4.16866 1.00000 4.16866 1.00000
+ 322 4.17759 1.00000 4.17759 1.00000
+ 323 4.18241 1.00000 4.18241 1.00000
+ 324 4.23074 1.00000 4.23074 1.00000
+ 325 4.23919 1.00000 4.23919 1.00000
+ 326 4.25447 1.00000 4.25447 1.00000
+ 327 4.27602 1.00000 4.27602 1.00000
+ 328 4.28001 1.00000 4.28001 1.00000
+ 329 4.28467 1.00000 4.28467 1.00000
+ 330 4.29783 1.00000 4.29783 1.00000
+ 331 4.29893 1.00000 4.29893 1.00000
+ 332 4.30668 1.00000 4.30668 1.00000
+ 333 4.32326 1.00000 4.32326 1.00000
+ 334 4.32344 1.00000 4.32344 1.00000
+ 335 4.33114 1.00000 4.33114 1.00000
+ 336 4.34726 1.00000 4.34726 1.00000
+ 337 4.36671 1.00000 4.36671 1.00000
+ 338 4.40990 1.00000 4.40990 1.00000
+ 339 4.41821 1.00000 4.41821 1.00000
+ 340 4.44478 1.00000 4.44478 1.00000
+ 341 4.45178 1.00000 4.45178 1.00000
+ 342 4.48492 1.00000 4.48492 1.00000
+ 343 4.49996 1.00000 4.49996 1.00000
+ 344 4.55077 1.00000 4.55077 1.00000
+ 345 4.56369 1.00000 4.56369 1.00000
+ 346 4.57362 1.00000 4.57362 1.00000
+ 347 4.58396 1.00000 4.58396 1.00000
+ 348 4.60235 1.00000 4.60235 1.00000
+ 349 4.60860 1.00000 4.60860 1.00000
+ 350 4.63736 1.00000 4.63736 1.00000
+ 351 4.65156 1.00000 4.65156 1.00000
+ 352 4.65658 1.00000 4.65658 1.00000
+ 353 4.67343 1.00000 4.67343 1.00000
+ 354 4.67611 1.00000 4.67611 1.00000
+ 355 4.69566 1.00000 4.69566 1.00000
+ 356 4.74286 1.00000 4.74286 1.00000
+ 357 4.75439 1.00000 4.75439 1.00000
+ 358 4.79381 1.00000 4.79381 1.00000
+ 359 4.81820 1.00000 4.81820 1.00000
+ 360 4.83980 1.00000 4.83980 1.00000
+ 361 4.84002 1.00000 4.84002 1.00000
+ 362 4.84146 1.00000 4.84146 1.00000
+ 363 4.84925 1.00000 4.84925 1.00000
+ 364 4.85737 1.00000 4.85737 1.00000
+ 365 4.87013 1.00000 4.87013 1.00000
+ 366 4.95092 1.00000 4.95092 1.00000
+ 367 4.97505 1.00000 4.97505 1.00000
+ 368 5.00379 1.00000 5.00379 1.00000
+ 369 5.07308 1.00000 5.07308 1.00000
+ 370 5.08031 1.00000 5.08031 1.00000
+ 371 5.11449 1.00000 5.11449 1.00000
+ 372 5.12100 1.00000 5.12100 1.00000
+ 373 5.17265 1.00000 5.17265 1.00000
+ 374 5.17466 1.00000 5.17466 1.00000
+ 375 5.24436 1.00000 5.24436 1.00000
+ 376 5.32771 1.00000 5.32771 1.00000
+ 377 5.33758 1.00000 5.33758 1.00000
+ 378 5.33942 1.00000 5.33942 1.00000
+ 379 5.37403 1.00000 5.37403 1.00000
+ 380 7.70133 0.00002 7.70133 0.00002
+ 381 9.50742 0.00000 9.50742 0.00000
+ 382 11.44472 0.00000 11.44472 0.00000
+ 383 11.76279 0.00000 11.76279 0.00000
+ 384 11.84965 0.00000 11.84965 0.00000
+ 385 11.92285 0.00000 11.92285 0.00000
+ 386 12.29613 0.00000 12.29613 0.00000
+ 387 12.42076 0.00000 12.42076 0.00000
+ 388 12.44226 0.00000 12.44226 0.00000
+ 389 12.47717 0.00000 12.47717 0.00000
+ 390 12.54271 0.00000 12.54271 0.00000
+ 391 12.56789 0.00000 12.56789 0.00000
+ 392 12.56844 0.00000 12.56844 0.00000
+ 393 12.60250 0.00000 12.60250 0.00000
+ 394 12.92592 0.00000 12.92592 0.00000
+ 395 13.12671 0.00000 13.12671 0.00000
+ 396 13.17060 0.00000 13.17060 0.00000
+ 397 13.22609 0.00000 13.22609 0.00000
+ 398 13.48162 0.00000 13.48162 0.00000
+ 399 13.62247 0.00000 13.62247 0.00000
+ 400 13.87498 0.00000 13.87498 0.00000
+ 401 13.94174 0.00000 13.94174 0.00000
+ 402 14.01468 0.00000 14.01468 0.00000
+ 403 14.07121 0.00000 14.07121 0.00000
+ 404 14.11983 0.00000 14.11983 0.00000
+ 405 14.15543 0.00000 14.15543 0.00000
+ 406 14.20445 0.00000 14.20445 0.00000
+ 407 14.31611 0.00000 14.31611 0.00000
+ 408 14.49033 0.00000 14.49033 0.00000
+ 409 14.49544 0.00000 14.49544 0.00000
+ 410 14.50486 0.00000 14.50486 0.00000
+ 411 14.51613 0.00000 14.51613 0.00000
+ 412 14.73183 0.00000 14.73183 0.00000
+ 413 14.79143 0.00000 14.79143 0.00000
+ 414 14.79760 0.00000 14.79760 0.00000
+ 415 14.80490 0.00000 14.80490 0.00000
+ 416 14.93462 0.00000 14.93462 0.00000
+ 417 14.96549 0.00000 14.96549 0.00000
+ 418 14.99341 0.00000 14.99341 0.00000
+ 419 15.19118 0.00000 15.19118 0.00000
+ 420 15.24290 0.00000 15.24290 0.00000
+ 421 15.25923 0.00000 15.25923 0.00000
+ 422 15.31138 0.00000 15.31138 0.00000
+ 423 15.35925 0.00000 15.35925 0.00000
+ 424 15.41168 0.00000 15.41168 0.00000
+ 425 15.43501 0.00000 15.43501 0.00000
+ 426 15.48513 0.00000 15.48513 0.00000
+ 427 15.54555 0.00000 15.54555 0.00000
+ 428 15.60406 0.00000 15.60406 0.00000
+ 429 15.70489 0.00000 15.70489 0.00000
+ 430 15.77776 0.00000 15.77776 0.00000
+ 431 15.87926 0.00000 15.87926 0.00000
+ 432 15.91572 0.00000 15.91572 0.00000
+ 433 16.01259 0.00000 16.01259 0.00000
+ 434 16.22519 0.00000 16.22519 0.00000
+ 435 16.31113 0.00000 16.31113 0.00000
+ 436 16.31313 0.00000 16.31313 0.00000
+ 437 16.39320 0.00000 16.39320 0.00000
+ 438 16.39513 0.00000 16.39513 0.00000
+ 439 16.46595 0.00000 16.46595 0.00000
+ 440 16.50975 0.00000 16.50975 0.00000
+ 441 16.55852 0.00000 16.55852 0.00000
+ 442 16.65180 0.00000 16.65180 0.00000
+ 443 16.67038 0.00000 16.67038 0.00000
+ 444 16.68761 0.00000 16.68761 0.00000
+ 445 16.75610 0.00000 16.75610 0.00000
+ 446 16.78664 0.00000 16.78664 0.00000
+ 447 16.87293 0.00000 16.87293 0.00000
+ 448 16.93615 0.00000 16.93615 0.00000
+ 449 16.98489 0.00000 16.98489 0.00000
+ 450 17.01940 0.00000 17.01940 0.00000
+ 451 17.05953 0.00000 17.05953 0.00000
+ 452 17.10229 0.00000 17.10229 0.00000
+ 453 17.12684 0.00000 17.12684 0.00000
+ 454 17.15832 0.00000 17.15832 0.00000
+ 455 17.17867 0.00000 17.17867 0.00000
+ 456 17.20092 0.00000 17.20092 0.00000
+ 457 17.21786 0.00000 17.21786 0.00000
+ 458 17.28483 0.00000 17.28483 0.00000
+ 459 17.34449 0.00000 17.34449 0.00000
+
+Fermi level: 6.60624
+
+Gap: 2.327 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.01990 -0.02169 -0.03555
+ 1 Mg 0.01649 0.05062 -0.01910
+ 2 Mg 0.00386 0.00482 -0.00336
+ 3 Mg -0.01099 -0.01481 -0.01077
+ 4 Mg -0.01649 -0.05062 0.01910
+ 5 Mg -0.00626 -0.00854 0.04157
+ 6 Mg 0.01990 0.02169 0.03555
+ 7 Mg 0.00645 0.03252 -0.00703
+ 8 Mg -0.03972 0.00077 -0.01619
+ 9 Mg 0.01099 0.01481 0.01077
+ 10 Mg -0.00725 0.01962 -0.00704
+ 11 Mg -0.00386 -0.00482 0.00336
+ 12 Mg 0.03549 0.00355 -0.04048
+ 13 Mg 0.00718 -0.01963 0.00708
+ 14 Mg -0.01720 0.03042 -0.02184
+ 15 Mg -0.00793 -0.01336 0.01136
+ 16 Mg 0.01729 -0.02850 -0.00608
+ 17 Mg 0.01399 0.02069 0.03881
+ 18 Mg 0.01731 -0.04840 0.01653
+ 19 Mg -0.01676 0.00919 0.00227
+ 20 Mg -0.01782 0.02024 -0.02609
+ 21 Mg 0.02896 -0.01560 -0.03167
+ 22 Mg 0.05216 0.01127 -0.00791
+ 23 Mg 0.00594 -0.00317 -0.00204
+ 24 Mg -0.01289 0.03486 -0.01268
+ 25 Mg 0.03675 0.02670 -0.00460
+ 26 Mg 0.03690 -0.04159 -0.01037
+ 27 Mg 0.01676 -0.00919 -0.00227
+ 28 Mg -0.01731 0.04840 -0.01653
+ 29 Mg -0.01729 0.02850 0.00608
+ 30 Mg 0.00793 0.01336 -0.01136
+ 31 Mg 0.01720 -0.03042 0.02184
+ 32 Mg -0.00033 0.01289 0.01702
+ 33 Mg -0.03675 -0.02670 0.00460
+ 34 Mg 0.01289 -0.03486 0.01268
+ 35 Mg -0.05216 -0.01127 0.00791
+ 36 Mg -0.02896 0.01560 0.03167
+ 37 Mg 0.01782 -0.02024 0.02609
+ 38 Mg 0.03972 -0.00077 0.01619
+ 39 Mg -0.00645 -0.03252 0.00703
+ 40 Mg -0.03690 0.04159 0.01037
+ 41 Mg 0.00626 0.00854 -0.04157
+ 42 Mg -0.00718 0.01963 -0.00708
+ 43 Mg -0.03549 -0.00355 0.04048
+ 44 Mg 0.00033 -0.01289 -0.01702
+ 45 Mg 0.00725 -0.01962 0.00704
+ 46 Mg -0.01399 -0.02069 -0.03881
+ 47 Mg -0.00594 0.00317 0.00204
+ 48 O -0.00429 -0.01055 0.03050
+ 49 O 0.03520 -0.04120 -0.00864
+ 50 O 0.01386 -0.01012 0.02796
+ 51 O -0.04757 -0.00219 0.02527
+ 52 O 0.05570 0.00942 -0.03075
+ 53 O -0.00000 -0.00000 -0.00000
+ 54 O 0.01422 -0.01097 -0.02740
+ 55 O 0.04757 0.00219 -0.02527
+ 56 O -0.01745 -0.02945 0.02968
+ 57 O 0.00516 0.00087 -0.00285
+ 58 O 0.00000 -0.00000 -0.00000
+ 59 O 0.02702 0.01794 0.00464
+ 60 O -0.03520 0.04120 0.00864
+ 61 O -0.04077 0.01961 0.00246
+ 62 O 0.00000 -0.00000 0.00000
+ 63 O 0.00429 0.01055 -0.03050
+ 64 O -0.07026 -0.01188 0.03879
+ 65 O -0.02702 -0.01794 -0.00464
+ 66 O -0.01995 -0.00217 -0.03679
+ 67 O -0.00891 -0.00628 0.00255
+ 68 O -0.01386 0.01012 -0.02796
+ 69 O -0.00399 -0.00068 0.00221
+ 70 O -0.01422 0.01097 0.02740
+ 71 O 0.00313 0.00947 0.00856
+ 72 O -0.00815 0.00339 0.00687
+ 73 O -0.05570 -0.00942 0.03075
+ 74 O -0.03008 0.00475 -0.01153
+ 75 O 0.00000 0.00000 0.00000
+ 76 O -0.04526 -0.01351 0.02598
+ 77 O 0.00815 -0.00339 -0.00687
+ 78 O -0.00313 -0.00947 -0.00856
+ 79 O -0.00516 -0.00087 0.00285
+ 80 O -0.01879 0.00929 -0.02524
+ 81 O -0.00000 -0.00000 -0.00000
+ 82 O 0.01431 0.04957 -0.01869
+ 83 O 0.00891 0.00628 -0.00255
+ 84 O 0.01995 0.00217 0.03679
+ 85 O -0.00000 -0.00000 -0.00000
+ 86 O 0.07026 0.01188 -0.03879
+ 87 O -0.01431 -0.04957 0.01869
+ 88 O 0.04077 -0.01961 -0.00246
+ 89 O -0.00000 -0.00000 0.00000
+ 90 O 0.00399 0.00068 -0.00221
+ 91 O 0.04526 0.01351 -0.02598
+ 92 O 0.01745 0.02945 -0.02968
+ 93 O 0.03008 -0.00475 0.01153
+ 94 O 0.01879 -0.00929 0.02524
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.279341 0.146375 7.810350 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575548 -2.178823 7.117063 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.170009 5.242223 7.809188 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.423396 2.909657 7.091208 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856823 0.145200 7.826954 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.685283 0.577521 6.353486 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.560616 -2.179998 7.133668 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.003302 -1.744629 5.707778 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.519948 -1.288335 4.270254 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.014054 5.224835 7.852809 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.590646 5.660014 6.423640 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.732559 2.892270 7.134830 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.845278 3.348594 5.682859 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.851550 3.775738 4.270482 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.461524 0.535121 6.434127 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.883407 0.996290 4.984932 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.729732 1.452809 3.547534 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.179661 -1.737298 5.687818 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578094 -1.312926 4.268017 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.003844 -0.846317 2.827491 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.577875 5.669196 6.405450 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.069272 6.169461 5.145543 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.560745 6.534317 3.550849 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.308597 3.327700 5.712722 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.799475 3.629906 4.371036 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.012582 4.106306 2.805102 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016108 1.017278 4.978759 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.433607 1.427353 3.577088 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.859357 1.893961 2.136562 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.167183 -0.871774 2.857045 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.554044 -0.415255 1.419647 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.024073 0.045914 -0.029548 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.185033 6.103642 4.982640 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.731307 6.642845 3.599477 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.080750 7.119246 2.033543 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.279470 4.214835 2.853730 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.787998 4.579690 1.259036 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859150 5.079955 -0.000871 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.957399 1.869370 2.134325 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.434149 2.325664 0.696801 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733695 -0.436243 1.425820 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.122733 0.003514 0.051093 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.179527 6.973413 2.134097 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.564003 7.400557 0.721720 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.846044 4.645510 1.421939 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.309372 5.089137 -0.019061 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.570142 2.318334 0.716761 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.722480 7.421452 0.691857 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.298947 -0.186642 4.624510 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.417837 7.736963 3.919284 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.370309 4.945669 4.606295 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.111170 2.619967 3.927481 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.794195 -0.134243 4.589553 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.803985 7.637877 3.886589 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.919907 8.129184 2.477098 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.273663 8.544731 1.099737 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.620406 4.955418 4.571252 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.034887 2.690755 3.891399 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.613240 3.012188 2.485295 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.111373 3.500263 1.072637 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.861497 0.767677 1.780069 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.859938 1.159541 0.364071 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.683838 8.058396 2.513180 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.917813 8.672279 0.992785 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.692560 6.389135 8.162510 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.651584 5.803482 1.798284 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.016633 6.246313 0.355206 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.522710 3.111274 2.517990 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.019485 3.536632 1.118164 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.581922 1.305807 8.217075 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.231645 0.715279 1.815026 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.710144 1.202364 0.360388 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.469846 6.372995 8.212786 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.292979 6.828686 6.726942 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.699240 7.212519 5.286415 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.339131 5.793733 1.833327 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.843461 6.225222 0.420888 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.512329 1.300655 8.075140 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.182341 1.745358 6.781508 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.636538 2.076872 5.411794 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.422487 -0.578506 6.040508 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.925121 6.833838 6.868878 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.392647 7.248888 5.331942 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.297908 4.502838 6.049373 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.032395 1.761497 6.731231 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.554938 2.204420 5.304842 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.727307 -0.621329 6.044190 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.875264 4.523930 5.983691 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:41:25 56.233886 -3.03 +0.0000
+iter: 2 20:41:30 56.232709 -4.04 -3.37 +0.0000
+iter: 3 20:41:34 56.232380c -5.06 -3.37 -0.0000
+iter: 4 20:41:39 56.234010c -4.79 -3.35 +0.0000
+iter: 5 20:41:43 56.234060c -6.00 -3.80 +0.0000
+iter: 6 20:41:48 56.234107c -5.44 -3.82 +0.0000
+iter: 7 20:41:52 56.234198c -5.93 -4.03c +0.0000
+iter: 8 20:41:56 56.234204c -7.09 -4.37c +0.0000
+iter: 9 20:42:01 56.234216c -6.94 -4.44c +0.0000
+iter: 10 20:42:05 56.234215c -8.39c -4.86c +0.0000
+
+Converged after 10 iterations.
+
+Dipole moment: (0.082362, -3.186582, -0.826495) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, -0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, 0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, 0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, -0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, 0.000000)
+ 21 Mg ( 0.000000, 0.000000, -0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, 0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, -0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, 0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, -0.000000)
+ 47 Mg ( 0.000000, 0.000000, 0.000000)
+ 48 O ( 0.000000, 0.000000, -0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, 0.000000)
+ 58 O ( 0.000000, 0.000000, -0.000000)
+ 59 O ( 0.000000, 0.000000, -0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, -0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, -0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, -0.000000)
+ 70 O ( 0.000000, 0.000000, -0.000000)
+ 71 O ( 0.000000, 0.000000, -0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, -0.000000)
+ 78 O ( 0.000000, 0.000000, 0.000000)
+ 79 O ( 0.000000, 0.000000, 0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, -0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, -0.000000)
+ 90 O ( 0.000000, 0.000000, -0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, -0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1299.701483
+Potential: +1831.340479
+External: +0.000000
+XC: -485.876235
+Entropy (-ST): -0.000096
+Local: +10.471503
+SIC: +0.000000
+--------------------------
+Free energy: +56.234167
+Extrapolated: +56.234215
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.26540 1.00000 -67.26540 1.00000
+ 1 -67.26522 1.00000 -67.26522 1.00000
+ 2 -67.25819 1.00000 -67.25819 1.00000
+ 3 -67.25763 1.00000 -67.25763 1.00000
+ 4 -67.25761 1.00000 -67.25761 1.00000
+ 5 -67.25759 1.00000 -67.25759 1.00000
+ 6 -66.91570 1.00000 -66.91570 1.00000
+ 7 -66.91470 1.00000 -66.91470 1.00000
+ 8 -66.91411 1.00000 -66.91411 1.00000
+ 9 -66.91375 1.00000 -66.91375 1.00000
+ 10 -66.89049 1.00000 -66.89049 1.00000
+ 11 -66.88912 1.00000 -66.88912 1.00000
+ 12 -66.88837 1.00000 -66.88837 1.00000
+ 13 -66.88765 1.00000 -66.88765 1.00000
+ 14 -66.88493 1.00000 -66.88493 1.00000
+ 15 -66.88487 1.00000 -66.88487 1.00000
+ 16 -66.88437 1.00000 -66.88437 1.00000
+ 17 -66.88425 1.00000 -66.88425 1.00000
+ 18 -66.85146 1.00000 -66.85146 1.00000
+ 19 -66.85072 1.00000 -66.85072 1.00000
+ 20 -66.85020 1.00000 -66.85020 1.00000
+ 21 -66.85019 1.00000 -66.85019 1.00000
+ 22 -66.84683 1.00000 -66.84683 1.00000
+ 23 -66.84634 1.00000 -66.84634 1.00000
+ 24 -66.84523 1.00000 -66.84523 1.00000
+ 25 -66.84512 1.00000 -66.84512 1.00000
+ 26 -66.83181 1.00000 -66.83181 1.00000
+ 27 -66.83030 1.00000 -66.83030 1.00000
+ 28 -66.83026 1.00000 -66.83026 1.00000
+ 29 -66.82910 1.00000 -66.82910 1.00000
+ 30 -66.77968 1.00000 -66.77968 1.00000
+ 31 -66.77922 1.00000 -66.77922 1.00000
+ 32 -66.77880 1.00000 -66.77880 1.00000
+ 33 -66.77876 1.00000 -66.77876 1.00000
+ 34 -66.75577 1.00000 -66.75577 1.00000
+ 35 -66.75533 1.00000 -66.75533 1.00000
+ 36 -66.75482 1.00000 -66.75482 1.00000
+ 37 -66.75480 1.00000 -66.75480 1.00000
+ 38 -66.74668 1.00000 -66.74668 1.00000
+ 39 -66.74648 1.00000 -66.74648 1.00000
+ 40 -66.72232 1.00000 -66.72232 1.00000
+ 41 -66.72209 1.00000 -66.72209 1.00000
+ 42 -66.67323 1.00000 -66.67323 1.00000
+ 43 -66.67250 1.00000 -66.67250 1.00000
+ 44 -66.67100 1.00000 -66.67100 1.00000
+ 45 -66.67073 1.00000 -66.67073 1.00000
+ 46 -66.64906 1.00000 -66.64906 1.00000
+ 47 -66.64904 1.00000 -66.64904 1.00000
+ 48 -34.06939 1.00000 -34.06939 1.00000
+ 49 -34.06563 1.00000 -34.06563 1.00000
+ 50 -34.05630 1.00000 -34.05630 1.00000
+ 51 -34.05535 1.00000 -34.05535 1.00000
+ 52 -34.05510 1.00000 -34.05510 1.00000
+ 53 -34.05134 1.00000 -34.05134 1.00000
+ 54 -33.97816 1.00000 -33.97816 1.00000
+ 55 -33.97534 1.00000 -33.97534 1.00000
+ 56 -33.97299 1.00000 -33.97299 1.00000
+ 57 -33.97163 1.00000 -33.97163 1.00000
+ 58 -33.96846 1.00000 -33.96846 1.00000
+ 59 -33.96626 1.00000 -33.96626 1.00000
+ 60 -33.96528 1.00000 -33.96528 1.00000
+ 61 -33.96320 1.00000 -33.96320 1.00000
+ 62 -33.96241 1.00000 -33.96241 1.00000
+ 63 -33.96138 1.00000 -33.96138 1.00000
+ 64 -33.95897 1.00000 -33.95897 1.00000
+ 65 -33.95520 1.00000 -33.95520 1.00000
+ 66 -33.67968 1.00000 -33.67968 1.00000
+ 67 -33.67535 1.00000 -33.67535 1.00000
+ 68 -33.67372 1.00000 -33.67372 1.00000
+ 69 -33.67198 1.00000 -33.67198 1.00000
+ 70 -33.66616 1.00000 -33.66616 1.00000
+ 71 -33.66608 1.00000 -33.66608 1.00000
+ 72 -33.65942 1.00000 -33.65942 1.00000
+ 73 -33.65867 1.00000 -33.65867 1.00000
+ 74 -33.65822 1.00000 -33.65822 1.00000
+ 75 -33.64903 1.00000 -33.64903 1.00000
+ 76 -33.64763 1.00000 -33.64763 1.00000
+ 77 -33.64758 1.00000 -33.64758 1.00000
+ 78 -33.64617 1.00000 -33.64617 1.00000
+ 79 -33.64567 1.00000 -33.64567 1.00000
+ 80 -33.64324 1.00000 -33.64324 1.00000
+ 81 -33.64143 1.00000 -33.64143 1.00000
+ 82 -33.63741 1.00000 -33.63741 1.00000
+ 83 -33.63553 1.00000 -33.63553 1.00000
+ 84 -33.63375 1.00000 -33.63375 1.00000
+ 85 -33.63307 1.00000 -33.63307 1.00000
+ 86 -33.63063 1.00000 -33.63063 1.00000
+ 87 -33.62698 1.00000 -33.62698 1.00000
+ 88 -33.62419 1.00000 -33.62419 1.00000
+ 89 -33.62386 1.00000 -33.62386 1.00000
+ 90 -33.61835 1.00000 -33.61835 1.00000
+ 91 -33.61754 1.00000 -33.61754 1.00000
+ 92 -33.61687 1.00000 -33.61687 1.00000
+ 93 -33.61582 1.00000 -33.61582 1.00000
+ 94 -33.61392 1.00000 -33.61392 1.00000
+ 95 -33.61282 1.00000 -33.61282 1.00000
+ 96 -33.61014 1.00000 -33.61014 1.00000
+ 97 -33.61001 1.00000 -33.61001 1.00000
+ 98 -33.60996 1.00000 -33.60996 1.00000
+ 99 -33.60991 1.00000 -33.60991 1.00000
+ 100 -33.60871 1.00000 -33.60871 1.00000
+ 101 -33.60725 1.00000 -33.60725 1.00000
+ 102 -33.60494 1.00000 -33.60494 1.00000
+ 103 -33.60427 1.00000 -33.60427 1.00000
+ 104 -33.60362 1.00000 -33.60362 1.00000
+ 105 -33.60300 1.00000 -33.60300 1.00000
+ 106 -33.60212 1.00000 -33.60212 1.00000
+ 107 -33.60150 1.00000 -33.60150 1.00000
+ 108 -33.60098 1.00000 -33.60098 1.00000
+ 109 -33.59918 1.00000 -33.59918 1.00000
+ 110 -33.59781 1.00000 -33.59781 1.00000
+ 111 -33.59648 1.00000 -33.59648 1.00000
+ 112 -33.59568 1.00000 -33.59568 1.00000
+ 113 -33.59466 1.00000 -33.59466 1.00000
+ 114 -33.59195 1.00000 -33.59195 1.00000
+ 115 -33.58938 1.00000 -33.58938 1.00000
+ 116 -33.58893 1.00000 -33.58893 1.00000
+ 117 -33.58893 1.00000 -33.58893 1.00000
+ 118 -33.58091 1.00000 -33.58091 1.00000
+ 119 -33.58042 1.00000 -33.58042 1.00000
+ 120 -33.57948 1.00000 -33.57948 1.00000
+ 121 -33.57668 1.00000 -33.57668 1.00000
+ 122 -33.57490 1.00000 -33.57490 1.00000
+ 123 -33.57252 1.00000 -33.57252 1.00000
+ 124 -33.56988 1.00000 -33.56988 1.00000
+ 125 -33.56905 1.00000 -33.56905 1.00000
+ 126 -33.56896 1.00000 -33.56896 1.00000
+ 127 -33.56646 1.00000 -33.56646 1.00000
+ 128 -33.56613 1.00000 -33.56613 1.00000
+ 129 -33.56531 1.00000 -33.56531 1.00000
+ 130 -33.56254 1.00000 -33.56254 1.00000
+ 131 -33.56183 1.00000 -33.56183 1.00000
+ 132 -33.56103 1.00000 -33.56103 1.00000
+ 133 -33.55983 1.00000 -33.55983 1.00000
+ 134 -33.55245 1.00000 -33.55245 1.00000
+ 135 -33.55086 1.00000 -33.55086 1.00000
+ 136 -33.54384 1.00000 -33.54384 1.00000
+ 137 -33.53955 1.00000 -33.53955 1.00000
+ 138 -33.51817 1.00000 -33.51817 1.00000
+ 139 -33.51785 1.00000 -33.51785 1.00000
+ 140 -33.51730 1.00000 -33.51730 1.00000
+ 141 -33.51614 1.00000 -33.51614 1.00000
+ 142 -33.51352 1.00000 -33.51352 1.00000
+ 143 -33.51283 1.00000 -33.51283 1.00000
+ 144 -33.51198 1.00000 -33.51198 1.00000
+ 145 -33.51173 1.00000 -33.51173 1.00000
+ 146 -33.50828 1.00000 -33.50828 1.00000
+ 147 -33.50761 1.00000 -33.50761 1.00000
+ 148 -33.50721 1.00000 -33.50721 1.00000
+ 149 -33.50693 1.00000 -33.50693 1.00000
+ 150 -33.49600 1.00000 -33.49600 1.00000
+ 151 -33.49441 1.00000 -33.49441 1.00000
+ 152 -33.49405 1.00000 -33.49405 1.00000
+ 153 -33.49359 1.00000 -33.49359 1.00000
+ 154 -33.49007 1.00000 -33.49007 1.00000
+ 155 -33.48946 1.00000 -33.48946 1.00000
+ 156 -33.48686 1.00000 -33.48686 1.00000
+ 157 -33.48659 1.00000 -33.48659 1.00000
+ 158 -33.48654 1.00000 -33.48654 1.00000
+ 159 -33.48637 1.00000 -33.48637 1.00000
+ 160 -33.48525 1.00000 -33.48525 1.00000
+ 161 -33.48514 1.00000 -33.48514 1.00000
+ 162 -33.48382 1.00000 -33.48382 1.00000
+ 163 -33.48278 1.00000 -33.48278 1.00000
+ 164 -33.48100 1.00000 -33.48100 1.00000
+ 165 -33.48058 1.00000 -33.48058 1.00000
+ 166 -33.47725 1.00000 -33.47725 1.00000
+ 167 -33.47631 1.00000 -33.47631 1.00000
+ 168 -33.46186 1.00000 -33.46186 1.00000
+ 169 -33.46022 1.00000 -33.46022 1.00000
+ 170 -33.45804 1.00000 -33.45804 1.00000
+ 171 -33.45765 1.00000 -33.45765 1.00000
+ 172 -33.45081 1.00000 -33.45081 1.00000
+ 173 -33.44974 1.00000 -33.44974 1.00000
+ 174 -33.42282 1.00000 -33.42282 1.00000
+ 175 -33.41989 1.00000 -33.41989 1.00000
+ 176 -33.40747 1.00000 -33.40747 1.00000
+ 177 -33.40631 1.00000 -33.40631 1.00000
+ 178 -33.40442 1.00000 -33.40442 1.00000
+ 179 -33.40403 1.00000 -33.40403 1.00000
+ 180 -33.40293 1.00000 -33.40293 1.00000
+ 181 -33.40143 1.00000 -33.40143 1.00000
+ 182 -33.40113 1.00000 -33.40113 1.00000
+ 183 -33.40010 1.00000 -33.40010 1.00000
+ 184 -33.39374 1.00000 -33.39374 1.00000
+ 185 -33.39349 1.00000 -33.39349 1.00000
+ 186 -33.38782 1.00000 -33.38782 1.00000
+ 187 -33.38756 1.00000 -33.38756 1.00000
+ 188 -33.38256 1.00000 -33.38256 1.00000
+ 189 -33.38229 1.00000 -33.38229 1.00000
+ 190 -33.37650 1.00000 -33.37650 1.00000
+ 191 -33.37603 1.00000 -33.37603 1.00000
+ 192 -14.46377 1.00000 -14.46377 1.00000
+ 193 -14.03399 1.00000 -14.03399 1.00000
+ 194 -13.98295 1.00000 -13.98295 1.00000
+ 195 -13.97881 1.00000 -13.97881 1.00000
+ 196 -13.97727 1.00000 -13.97727 1.00000
+ 197 -13.91135 1.00000 -13.91135 1.00000
+ 198 -13.88068 1.00000 -13.88068 1.00000
+ 199 -13.87549 1.00000 -13.87549 1.00000
+ 200 -13.85130 1.00000 -13.85130 1.00000
+ 201 -13.81002 1.00000 -13.81002 1.00000
+ 202 -13.79720 1.00000 -13.79720 1.00000
+ 203 -13.76334 1.00000 -13.76334 1.00000
+ 204 -13.72168 1.00000 -13.72168 1.00000
+ 205 -13.67822 1.00000 -13.67822 1.00000
+ 206 -13.64663 1.00000 -13.64663 1.00000
+ 207 -13.60978 1.00000 -13.60978 1.00000
+ 208 -13.57608 1.00000 -13.57608 1.00000
+ 209 -13.56713 1.00000 -13.56713 1.00000
+ 210 -13.52610 1.00000 -13.52610 1.00000
+ 211 -13.51524 1.00000 -13.51524 1.00000
+ 212 -13.49766 1.00000 -13.49766 1.00000
+ 213 -13.48712 1.00000 -13.48712 1.00000
+ 214 -13.45758 1.00000 -13.45758 1.00000
+ 215 -13.45229 1.00000 -13.45229 1.00000
+ 216 -13.44262 1.00000 -13.44262 1.00000
+ 217 -13.43937 1.00000 -13.43937 1.00000
+ 218 -13.43021 1.00000 -13.43021 1.00000
+ 219 -13.41626 1.00000 -13.41626 1.00000
+ 220 -13.41620 1.00000 -13.41620 1.00000
+ 221 -13.36224 1.00000 -13.36224 1.00000
+ 222 -13.34486 1.00000 -13.34486 1.00000
+ 223 -13.31977 1.00000 -13.31977 1.00000
+ 224 -13.31200 1.00000 -13.31200 1.00000
+ 225 -13.30071 1.00000 -13.30071 1.00000
+ 226 -13.29629 1.00000 -13.29629 1.00000
+ 227 -13.28996 1.00000 -13.28996 1.00000
+ 228 -13.25551 1.00000 -13.25551 1.00000
+ 229 -13.25236 1.00000 -13.25236 1.00000
+ 230 -13.23524 1.00000 -13.23524 1.00000
+ 231 -13.23348 1.00000 -13.23348 1.00000
+ 232 -13.22906 1.00000 -13.22906 1.00000
+ 233 -13.22391 1.00000 -13.22391 1.00000
+ 234 -13.21845 1.00000 -13.21845 1.00000
+ 235 -13.17761 1.00000 -13.17761 1.00000
+ 236 -13.15081 1.00000 -13.15081 1.00000
+ 237 -13.12860 1.00000 -13.12860 1.00000
+ 238 -13.09015 1.00000 -13.09015 1.00000
+ 239 0.35335 1.00000 0.35335 1.00000
+ 240 0.36349 1.00000 0.36349 1.00000
+ 241 0.36661 1.00000 0.36661 1.00000
+ 242 0.38075 1.00000 0.38075 1.00000
+ 243 0.81737 1.00000 0.81737 1.00000
+ 244 0.82148 1.00000 0.82148 1.00000
+ 245 0.82509 1.00000 0.82509 1.00000
+ 246 1.12608 1.00000 1.12608 1.00000
+ 247 1.18057 1.00000 1.18057 1.00000
+ 248 1.19829 1.00000 1.19829 1.00000
+ 249 1.28814 1.00000 1.28814 1.00000
+ 250 1.30396 1.00000 1.30396 1.00000
+ 251 1.31141 1.00000 1.31141 1.00000
+ 252 1.39479 1.00000 1.39479 1.00000
+ 253 1.43208 1.00000 1.43208 1.00000
+ 254 1.43539 1.00000 1.43539 1.00000
+ 255 1.48229 1.00000 1.48229 1.00000
+ 256 1.49756 1.00000 1.49756 1.00000
+ 257 1.49977 1.00000 1.49977 1.00000
+ 258 1.52710 1.00000 1.52710 1.00000
+ 259 1.53362 1.00000 1.53362 1.00000
+ 260 1.54292 1.00000 1.54292 1.00000
+ 261 1.54835 1.00000 1.54835 1.00000
+ 262 1.55091 1.00000 1.55091 1.00000
+ 263 1.58775 1.00000 1.58775 1.00000
+ 264 1.59360 1.00000 1.59360 1.00000
+ 265 1.65325 1.00000 1.65325 1.00000
+ 266 1.66692 1.00000 1.66692 1.00000
+ 267 1.67959 1.00000 1.67959 1.00000
+ 268 1.72105 1.00000 1.72105 1.00000
+ 269 1.73026 1.00000 1.73026 1.00000
+ 270 1.79040 1.00000 1.79040 1.00000
+ 271 1.82255 1.00000 1.82255 1.00000
+ 272 1.92517 1.00000 1.92517 1.00000
+ 273 1.99384 1.00000 1.99384 1.00000
+ 274 2.00741 1.00000 2.00741 1.00000
+ 275 2.06771 1.00000 2.06771 1.00000
+ 276 2.07270 1.00000 2.07270 1.00000
+ 277 2.11971 1.00000 2.11971 1.00000
+ 278 2.16702 1.00000 2.16702 1.00000
+ 279 2.26920 1.00000 2.26920 1.00000
+ 280 2.30549 1.00000 2.30549 1.00000
+ 281 2.38200 1.00000 2.38200 1.00000
+ 282 2.39682 1.00000 2.39682 1.00000
+ 283 2.42124 1.00000 2.42124 1.00000
+ 284 2.42512 1.00000 2.42512 1.00000
+ 285 2.48152 1.00000 2.48152 1.00000
+ 286 2.49385 1.00000 2.49385 1.00000
+ 287 2.49532 1.00000 2.49532 1.00000
+ 288 2.58413 1.00000 2.58413 1.00000
+ 289 2.61209 1.00000 2.61209 1.00000
+ 290 2.66126 1.00000 2.66126 1.00000
+ 291 2.70405 1.00000 2.70405 1.00000
+ 292 2.73184 1.00000 2.73184 1.00000
+ 293 2.75662 1.00000 2.75662 1.00000
+ 294 2.76044 1.00000 2.76044 1.00000
+ 295 2.90104 1.00000 2.90104 1.00000
+ 296 2.93747 1.00000 2.93747 1.00000
+ 297 2.94882 1.00000 2.94882 1.00000
+ 298 3.07829 1.00000 3.07829 1.00000
+ 299 3.17452 1.00000 3.17452 1.00000
+ 300 3.21544 1.00000 3.21544 1.00000
+ 301 3.27051 1.00000 3.27051 1.00000
+ 302 3.27349 1.00000 3.27349 1.00000
+ 303 3.30949 1.00000 3.30949 1.00000
+ 304 3.31132 1.00000 3.31132 1.00000
+ 305 3.42552 1.00000 3.42552 1.00000
+ 306 3.51826 1.00000 3.51826 1.00000
+ 307 3.56944 1.00000 3.56944 1.00000
+ 308 3.61963 1.00000 3.61963 1.00000
+ 309 3.63310 1.00000 3.63310 1.00000
+ 310 3.96177 1.00000 3.96177 1.00000
+ 311 4.00087 1.00000 4.00087 1.00000
+ 312 4.01210 1.00000 4.01210 1.00000
+ 313 4.02715 1.00000 4.02715 1.00000
+ 314 4.03844 1.00000 4.03844 1.00000
+ 315 4.04420 1.00000 4.04420 1.00000
+ 316 4.05544 1.00000 4.05544 1.00000
+ 317 4.06422 1.00000 4.06422 1.00000
+ 318 4.06677 1.00000 4.06677 1.00000
+ 319 4.09844 1.00000 4.09844 1.00000
+ 320 4.11826 1.00000 4.11826 1.00000
+ 321 4.16591 1.00000 4.16591 1.00000
+ 322 4.17886 1.00000 4.17886 1.00000
+ 323 4.18015 1.00000 4.18015 1.00000
+ 324 4.22291 1.00000 4.22291 1.00000
+ 325 4.24169 1.00000 4.24169 1.00000
+ 326 4.25383 1.00000 4.25383 1.00000
+ 327 4.27732 1.00000 4.27732 1.00000
+ 328 4.28727 1.00000 4.28727 1.00000
+ 329 4.28755 1.00000 4.28755 1.00000
+ 330 4.29746 1.00000 4.29746 1.00000
+ 331 4.30340 1.00000 4.30340 1.00000
+ 332 4.30455 1.00000 4.30455 1.00000
+ 333 4.32308 1.00000 4.32308 1.00000
+ 334 4.32511 1.00000 4.32511 1.00000
+ 335 4.33297 1.00000 4.33297 1.00000
+ 336 4.35418 1.00000 4.35418 1.00000
+ 337 4.37130 1.00000 4.37130 1.00000
+ 338 4.40793 1.00000 4.40793 1.00000
+ 339 4.42083 1.00000 4.42083 1.00000
+ 340 4.44140 1.00000 4.44140 1.00000
+ 341 4.44797 1.00000 4.44797 1.00000
+ 342 4.48302 1.00000 4.48302 1.00000
+ 343 4.49508 1.00000 4.49508 1.00000
+ 344 4.54718 1.00000 4.54718 1.00000
+ 345 4.56060 1.00000 4.56060 1.00000
+ 346 4.57158 1.00000 4.57158 1.00000
+ 347 4.58687 1.00000 4.58687 1.00000
+ 348 4.60067 1.00000 4.60067 1.00000
+ 349 4.60860 1.00000 4.60860 1.00000
+ 350 4.63886 1.00000 4.63886 1.00000
+ 351 4.65205 1.00000 4.65205 1.00000
+ 352 4.65925 1.00000 4.65925 1.00000
+ 353 4.67059 1.00000 4.67059 1.00000
+ 354 4.67575 1.00000 4.67575 1.00000
+ 355 4.69663 1.00000 4.69663 1.00000
+ 356 4.74513 1.00000 4.74513 1.00000
+ 357 4.75716 1.00000 4.75716 1.00000
+ 358 4.79953 1.00000 4.79953 1.00000
+ 359 4.81717 1.00000 4.81717 1.00000
+ 360 4.83695 1.00000 4.83695 1.00000
+ 361 4.84419 1.00000 4.84419 1.00000
+ 362 4.84657 1.00000 4.84657 1.00000
+ 363 4.84750 1.00000 4.84750 1.00000
+ 364 4.85587 1.00000 4.85587 1.00000
+ 365 4.87688 1.00000 4.87688 1.00000
+ 366 4.96141 1.00000 4.96141 1.00000
+ 367 4.97621 1.00000 4.97621 1.00000
+ 368 5.00202 1.00000 5.00202 1.00000
+ 369 5.07624 1.00000 5.07624 1.00000
+ 370 5.08943 1.00000 5.08943 1.00000
+ 371 5.11538 1.00000 5.11538 1.00000
+ 372 5.12159 1.00000 5.12159 1.00000
+ 373 5.18186 1.00000 5.18186 1.00000
+ 374 5.18341 1.00000 5.18341 1.00000
+ 375 5.24182 1.00000 5.24182 1.00000
+ 376 5.33393 1.00000 5.33393 1.00000
+ 377 5.33699 1.00000 5.33699 1.00000
+ 378 5.34938 1.00000 5.34938 1.00000
+ 379 5.38294 1.00000 5.38294 1.00000
+ 380 7.69649 0.00002 7.69649 0.00002
+ 381 9.50286 0.00000 9.50286 0.00000
+ 382 11.43043 0.00000 11.43043 0.00000
+ 383 11.76718 0.00000 11.76718 0.00000
+ 384 11.83544 0.00000 11.83544 0.00000
+ 385 11.89259 0.00000 11.89259 0.00000
+ 386 12.27911 0.00000 12.27911 0.00000
+ 387 12.42244 0.00000 12.42244 0.00000
+ 388 12.44233 0.00000 12.44233 0.00000
+ 389 12.47837 0.00000 12.47837 0.00000
+ 390 12.53873 0.00000 12.53873 0.00000
+ 391 12.56416 0.00000 12.56416 0.00000
+ 392 12.57456 0.00000 12.57456 0.00000
+ 393 12.60385 0.00000 12.60385 0.00000
+ 394 12.93336 0.00000 12.93336 0.00000
+ 395 13.13105 0.00000 13.13105 0.00000
+ 396 13.16362 0.00000 13.16362 0.00000
+ 397 13.20212 0.00000 13.20212 0.00000
+ 398 13.48453 0.00000 13.48453 0.00000
+ 399 13.63716 0.00000 13.63716 0.00000
+ 400 13.87566 0.00000 13.87566 0.00000
+ 401 13.92376 0.00000 13.92376 0.00000
+ 402 14.01626 0.00000 14.01626 0.00000
+ 403 14.06903 0.00000 14.06903 0.00000
+ 404 14.11072 0.00000 14.11072 0.00000
+ 405 14.16356 0.00000 14.16356 0.00000
+ 406 14.20950 0.00000 14.20950 0.00000
+ 407 14.30418 0.00000 14.30418 0.00000
+ 408 14.49058 0.00000 14.49058 0.00000
+ 409 14.49197 0.00000 14.49197 0.00000
+ 410 14.49348 0.00000 14.49348 0.00000
+ 411 14.52200 0.00000 14.52200 0.00000
+ 412 14.73816 0.00000 14.73816 0.00000
+ 413 14.78990 0.00000 14.78990 0.00000
+ 414 14.79958 0.00000 14.79958 0.00000
+ 415 14.80592 0.00000 14.80592 0.00000
+ 416 14.92145 0.00000 14.92145 0.00000
+ 417 14.96264 0.00000 14.96264 0.00000
+ 418 14.98880 0.00000 14.98880 0.00000
+ 419 15.18640 0.00000 15.18640 0.00000
+ 420 15.24470 0.00000 15.24470 0.00000
+ 421 15.26745 0.00000 15.26745 0.00000
+ 422 15.31909 0.00000 15.31909 0.00000
+ 423 15.36740 0.00000 15.36740 0.00000
+ 424 15.41454 0.00000 15.41454 0.00000
+ 425 15.43305 0.00000 15.43305 0.00000
+ 426 15.48867 0.00000 15.48867 0.00000
+ 427 15.54532 0.00000 15.54532 0.00000
+ 428 15.60284 0.00000 15.60284 0.00000
+ 429 15.71323 0.00000 15.71323 0.00000
+ 430 15.77694 0.00000 15.77694 0.00000
+ 431 15.86744 0.00000 15.86744 0.00000
+ 432 15.90115 0.00000 15.90115 0.00000
+ 433 16.00738 0.00000 16.00738 0.00000
+ 434 16.23568 0.00000 16.23568 0.00000
+ 435 16.30625 0.00000 16.30625 0.00000
+ 436 16.31936 0.00000 16.31936 0.00000
+ 437 16.39602 0.00000 16.39602 0.00000
+ 438 16.40798 0.00000 16.40798 0.00000
+ 439 16.47745 0.00000 16.47745 0.00000
+ 440 16.51431 0.00000 16.51431 0.00000
+ 441 16.55736 0.00000 16.55736 0.00000
+ 442 16.65552 0.00000 16.65552 0.00000
+ 443 16.66670 0.00000 16.66670 0.00000
+ 444 16.69475 0.00000 16.69475 0.00000
+ 445 16.74538 0.00000 16.74538 0.00000
+ 446 16.79339 0.00000 16.79339 0.00000
+ 447 16.88876 0.00000 16.88876 0.00000
+ 448 16.94386 0.00000 16.94386 0.00000
+ 449 16.99631 0.00000 16.99631 0.00000
+ 450 17.02360 0.00000 17.02360 0.00000
+ 451 17.07228 0.00000 17.07228 0.00000
+ 452 17.10837 0.00000 17.10837 0.00000
+ 453 17.13698 0.00000 17.13698 0.00000
+ 454 17.15605 0.00000 17.15605 0.00000
+ 455 17.18413 0.00000 17.18413 0.00000
+ 456 17.20824 0.00000 17.20824 0.00000
+ 457 17.21269 0.00000 17.21269 0.00000
+ 458 17.28536 0.00000 17.28536 0.00000
+ 459 17.37282 0.00000 17.37282 0.00000
+
+Fermi level: 6.60668
+
+Gap: 2.314 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg 0.00007 -0.02909 -0.08841
+ 1 Mg 0.02807 0.06905 -0.03218
+ 2 Mg -0.01045 0.03604 -0.00089
+ 3 Mg -0.00521 -0.04270 -0.02775
+ 4 Mg -0.02807 -0.06905 0.03218
+ 5 Mg -0.00844 -0.00255 0.07389
+ 6 Mg -0.00007 0.02909 0.08841
+ 7 Mg -0.00433 0.04415 0.03147
+ 8 Mg -0.06605 -0.01004 -0.03276
+ 9 Mg 0.00521 0.04270 0.02775
+ 10 Mg -0.00812 0.04619 0.01969
+ 11 Mg 0.01045 -0.03604 0.00089
+ 12 Mg 0.00744 -0.04200 0.00459
+ 13 Mg -0.00865 -0.04902 -0.01043
+ 14 Mg -0.03330 0.08340 -0.03478
+ 15 Mg 0.01914 -0.00916 0.04868
+ 16 Mg -0.01703 -0.04776 -0.01967
+ 17 Mg 0.06586 0.04024 0.05201
+ 18 Mg 0.02673 -0.00086 0.04816
+ 19 Mg -0.03306 0.00681 -0.04099
+ 20 Mg 0.01297 0.03026 0.03276
+ 21 Mg 0.02416 -0.03536 -0.03565
+ 22 Mg -0.01073 0.04144 -0.00278
+ 23 Mg 0.00464 -0.03702 0.00409
+ 24 Mg -0.00687 0.04596 0.00163
+ 25 Mg 0.03264 0.04496 0.00430
+ 26 Mg 0.05818 -0.05447 -0.01544
+ 27 Mg 0.03306 -0.00681 0.04099
+ 28 Mg -0.02673 0.00086 -0.04816
+ 29 Mg 0.01703 0.04776 0.01967
+ 30 Mg -0.01914 0.00916 -0.04868
+ 31 Mg 0.03330 -0.08340 0.03478
+ 32 Mg 0.00954 0.04343 0.02535
+ 33 Mg -0.03264 -0.04496 -0.00430
+ 34 Mg 0.00687 -0.04596 -0.00163
+ 35 Mg 0.01073 -0.04144 0.00278
+ 36 Mg -0.02416 0.03536 0.03565
+ 37 Mg -0.01297 -0.03026 -0.03276
+ 38 Mg 0.06605 0.01004 0.03276
+ 39 Mg 0.00433 -0.04415 -0.03147
+ 40 Mg -0.05818 0.05447 0.01544
+ 41 Mg 0.00844 0.00255 -0.07389
+ 42 Mg 0.00865 0.04902 0.01043
+ 43 Mg -0.00744 0.04200 -0.00459
+ 44 Mg -0.00954 -0.04343 -0.02535
+ 45 Mg 0.00812 -0.04619 -0.01969
+ 46 Mg -0.06586 -0.04024 -0.05201
+ 47 Mg -0.00464 0.03702 -0.00409
+ 48 O -0.04039 0.01341 0.01786
+ 49 O -0.01937 -0.02591 0.00463
+ 50 O -0.02945 0.00472 -0.00579
+ 51 O -0.01513 0.01672 0.00835
+ 52 O -0.00709 -0.00120 0.00391
+ 53 O 0.00000 -0.00000 0.00000
+ 54 O 0.05470 -0.04757 -0.03385
+ 55 O 0.01513 -0.01672 -0.00835
+ 56 O -0.01889 -0.03352 -0.00656
+ 57 O 0.03538 0.00598 -0.01953
+ 58 O -0.00000 0.00000 -0.00000
+ 59 O 0.04332 0.06414 -0.02027
+ 60 O 0.01937 0.02591 -0.00463
+ 61 O -0.01251 0.02821 0.02390
+ 62 O 0.00000 -0.00000 0.00000
+ 63 O 0.04039 -0.01341 -0.01786
+ 64 O -0.05113 -0.00864 0.02823
+ 65 O -0.04332 -0.06414 0.02027
+ 66 O 0.00630 -0.02256 0.00451
+ 67 O 0.02390 -0.02235 0.00587
+ 68 O 0.02945 -0.00472 0.00579
+ 69 O -0.01042 -0.00176 0.00575
+ 70 O -0.05470 0.04757 0.03385
+ 71 O 0.02408 0.04567 0.05760
+ 72 O 0.00142 0.02663 -0.01985
+ 73 O 0.00709 0.00120 -0.00391
+ 74 O -0.03158 -0.02557 0.02187
+ 75 O -0.00000 0.00000 0.00000
+ 76 O -0.01024 -0.02101 0.00566
+ 77 O -0.00142 -0.02663 0.01985
+ 78 O -0.02408 -0.04567 -0.05760
+ 79 O -0.03538 -0.00598 0.01953
+ 80 O -0.00873 -0.01117 0.02687
+ 81 O 0.00000 0.00000 0.00000
+ 82 O -0.02009 0.01924 0.01715
+ 83 O -0.02390 0.02235 -0.00587
+ 84 O -0.00630 0.02256 -0.00451
+ 85 O 0.00000 -0.00000 0.00000
+ 86 O 0.05113 0.00864 -0.02823
+ 87 O 0.02009 -0.01924 -0.01715
+ 88 O 0.01251 -0.02821 -0.02390
+ 89 O -0.00000 0.00000 -0.00000
+ 90 O 0.01042 0.00176 -0.00575
+ 91 O 0.01024 0.02101 -0.00566
+ 92 O 0.01889 0.03352 0.00656
+ 93 O 0.03158 0.02557 -0.02187
+ 94 O 0.00873 0.01117 -0.02687
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.281408 0.144895 7.810234 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575527 -2.177477 7.116679 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.168344 5.241875 7.810844 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.425417 2.908257 7.093035 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856802 0.143853 7.827338 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.689191 0.576759 6.359306 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.562682 -2.178518 7.133783 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.001707 -1.742812 5.707470 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.526915 -1.289411 4.270438 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.012034 5.226236 7.850983 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.589947 5.661623 6.422200 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.730894 2.892618 7.133173 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.847296 3.346353 5.684273 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.853500 3.774577 4.270460 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.458891 0.540588 6.431033 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.880119 0.997922 4.985701 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.729814 1.450708 3.548768 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.178348 -1.736390 5.689799 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.578566 -1.311300 4.269370 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.001977 -0.848821 2.829567 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578234 5.669566 6.406213 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.068692 6.167790 5.141850 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.563492 6.535752 3.552066 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.307969 3.328224 5.710493 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.797538 3.633380 4.368591 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.009657 4.108570 2.806861 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.016777 1.016048 4.978761 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.435474 1.429856 3.575012 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858884 1.892335 2.135209 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.167264 -0.869673 2.855811 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.557331 -0.416887 1.418878 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.021441 0.040447 -0.026454 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.182155 6.104214 4.983518 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.728382 6.640582 3.597718 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.078813 7.115771 2.035988 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.282218 4.213399 2.852513 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.787417 4.581361 1.262729 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859509 5.079585 -0.001634 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.964366 1.870446 2.134141 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.435744 2.323847 0.697109 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.733025 -0.435013 1.425818 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.126641 0.004277 0.045273 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.177577 6.974574 2.134119 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.566021 7.402798 0.720306 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.848922 4.644937 1.421061 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.308673 5.087528 -0.017621 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.571455 2.317426 0.714780 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.723108 7.420928 0.694086 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.297304 -0.181959 4.623801 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.410288 7.737038 3.920038 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.367655 4.946479 4.603161 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.116506 2.620613 3.925936 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.801763 -0.135523 4.593731 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.802583 7.635571 3.886538 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.914571 8.128538 2.478643 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.276383 8.546481 1.095355 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.621277 4.955271 4.571733 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.035045 2.693325 3.890589 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.620789 3.012114 2.484541 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.116805 3.499891 1.072518 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.859854 0.762994 1.780778 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.862400 1.159957 0.362711 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.683680 8.055827 2.513990 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.914224 8.667622 0.997861 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.696045 6.388213 8.164390 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.648930 5.802672 1.801417 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.016301 6.246257 0.355389 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.521309 3.113580 2.518041 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.021034 3.539129 1.121734 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.581874 1.307310 8.213298 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.239214 0.716558 1.810848 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.711097 1.197564 0.361478 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.465734 6.373946 8.209116 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.293027 6.827183 6.730719 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.697691 7.210022 5.282845 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.340002 5.793880 1.832846 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.844934 6.224212 0.424673 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.516709 1.298564 8.080972 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.178856 1.746280 6.779628 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.632949 2.081529 5.406718 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.424950 -0.578922 6.041868 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.920742 6.835929 6.863046 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.398080 7.249260 5.332061 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.297576 4.502894 6.049190 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.028284 1.760547 6.734901 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.557657 2.202670 5.309224 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.726354 -0.616529 6.043100 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.873791 4.524939 5.979906 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:42:13 56.228092 -3.57 +0.0000
+iter: 2 20:42:18 56.227745 -4.57 -3.65 +0.0000
+iter: 3 20:42:22 56.227652c -5.57 -3.65 +0.0000
+iter: 4 20:42:27 56.228118c -5.39 -3.63 -0.0000
+iter: 5 20:42:31 56.228132c -6.63 -4.15c -0.0000
+iter: 6 20:42:36 56.228143c -6.11 -4.18c +0.0000
+iter: 7 20:42:40 56.228156c -6.63 -4.41c +0.0000
+iter: 8 20:42:44 56.228158c -7.75c -4.62c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.205528, -3.283276, -0.632995) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, 0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, -0.000000)
+ 4 Mg ( 0.000000, 0.000000, -0.000000)
+ 5 Mg ( 0.000000, 0.000000, -0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, -0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, 0.000000)
+ 10 Mg ( 0.000000, 0.000000, -0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, 0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, 0.000000)
+ 16 Mg ( 0.000000, 0.000000, 0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, 0.000000)
+ 19 Mg ( 0.000000, 0.000000, -0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, 0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, -0.000000)
+ 27 Mg ( 0.000000, 0.000000, 0.000000)
+ 28 Mg ( 0.000000, 0.000000, -0.000000)
+ 29 Mg ( 0.000000, 0.000000, -0.000000)
+ 30 Mg ( 0.000000, 0.000000, -0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, 0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, -0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, -0.000000)
+ 39 Mg ( 0.000000, 0.000000, 0.000000)
+ 40 Mg ( 0.000000, 0.000000, 0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, -0.000000)
+ 43 Mg ( 0.000000, 0.000000, 0.000000)
+ 44 Mg ( 0.000000, 0.000000, -0.000000)
+ 45 Mg ( 0.000000, 0.000000, 0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, 0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, 0.000000)
+ 52 O ( 0.000000, 0.000000, -0.000000)
+ 53 O ( 0.000000, 0.000000, 0.000000)
+ 54 O ( 0.000000, 0.000000, 0.000000)
+ 55 O ( 0.000000, 0.000000, -0.000000)
+ 56 O ( 0.000000, 0.000000, -0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, 0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, 0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, 0.000000)
+ 66 O ( 0.000000, 0.000000, -0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, 0.000000)
+ 73 O ( 0.000000, 0.000000, -0.000000)
+ 74 O ( 0.000000, 0.000000, 0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, -0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, 0.000000)
+ 84 O ( 0.000000, 0.000000, 0.000000)
+ 85 O ( 0.000000, 0.000000, 0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, 0.000000)
+ 88 O ( 0.000000, 0.000000, -0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, 0.000000)
+ 92 O ( 0.000000, 0.000000, 0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1299.994500
+Potential: +1831.512501
+External: +0.000000
+XC: -485.827296
+Entropy (-ST): -0.000097
+Local: +10.537502
+SIC: +0.000000
+--------------------------
+Free energy: +56.228110
+Extrapolated: +56.228158
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.24295 1.00000 -67.24295 1.00000
+ 1 -67.24278 1.00000 -67.24278 1.00000
+ 2 -67.23493 1.00000 -67.23493 1.00000
+ 3 -67.23437 1.00000 -67.23437 1.00000
+ 4 -67.23437 1.00000 -67.23437 1.00000
+ 5 -67.23432 1.00000 -67.23432 1.00000
+ 6 -66.91366 1.00000 -66.91366 1.00000
+ 7 -66.91263 1.00000 -66.91263 1.00000
+ 8 -66.91205 1.00000 -66.91205 1.00000
+ 9 -66.91167 1.00000 -66.91167 1.00000
+ 10 -66.89473 1.00000 -66.89473 1.00000
+ 11 -66.89345 1.00000 -66.89345 1.00000
+ 12 -66.89275 1.00000 -66.89275 1.00000
+ 13 -66.89205 1.00000 -66.89205 1.00000
+ 14 -66.88741 1.00000 -66.88741 1.00000
+ 15 -66.88737 1.00000 -66.88737 1.00000
+ 16 -66.88681 1.00000 -66.88681 1.00000
+ 17 -66.88673 1.00000 -66.88673 1.00000
+ 18 -66.85983 1.00000 -66.85983 1.00000
+ 19 -66.85886 1.00000 -66.85886 1.00000
+ 20 -66.85833 1.00000 -66.85833 1.00000
+ 21 -66.85832 1.00000 -66.85832 1.00000
+ 22 -66.85746 1.00000 -66.85746 1.00000
+ 23 -66.85720 1.00000 -66.85720 1.00000
+ 24 -66.85606 1.00000 -66.85606 1.00000
+ 25 -66.85592 1.00000 -66.85592 1.00000
+ 26 -66.84097 1.00000 -66.84097 1.00000
+ 27 -66.83955 1.00000 -66.83955 1.00000
+ 28 -66.83944 1.00000 -66.83944 1.00000
+ 29 -66.83837 1.00000 -66.83837 1.00000
+ 30 -66.78033 1.00000 -66.78033 1.00000
+ 31 -66.77988 1.00000 -66.77988 1.00000
+ 32 -66.77944 1.00000 -66.77944 1.00000
+ 33 -66.77941 1.00000 -66.77941 1.00000
+ 34 -66.75463 1.00000 -66.75463 1.00000
+ 35 -66.75417 1.00000 -66.75417 1.00000
+ 36 -66.75366 1.00000 -66.75366 1.00000
+ 37 -66.75364 1.00000 -66.75364 1.00000
+ 38 -66.74997 1.00000 -66.74997 1.00000
+ 39 -66.74978 1.00000 -66.74978 1.00000
+ 40 -66.72262 1.00000 -66.72262 1.00000
+ 41 -66.72238 1.00000 -66.72238 1.00000
+ 42 -66.67119 1.00000 -66.67119 1.00000
+ 43 -66.67044 1.00000 -66.67044 1.00000
+ 44 -66.66903 1.00000 -66.66903 1.00000
+ 45 -66.66874 1.00000 -66.66874 1.00000
+ 46 -66.65070 1.00000 -66.65070 1.00000
+ 47 -66.65065 1.00000 -66.65065 1.00000
+ 48 -34.04750 1.00000 -34.04750 1.00000
+ 49 -34.04370 1.00000 -34.04370 1.00000
+ 50 -34.03380 1.00000 -34.03380 1.00000
+ 51 -34.03280 1.00000 -34.03280 1.00000
+ 52 -34.03255 1.00000 -34.03255 1.00000
+ 53 -34.02862 1.00000 -34.02862 1.00000
+ 54 -33.95564 1.00000 -33.95564 1.00000
+ 55 -33.95279 1.00000 -33.95279 1.00000
+ 56 -33.95051 1.00000 -33.95051 1.00000
+ 57 -33.94865 1.00000 -33.94865 1.00000
+ 58 -33.94607 1.00000 -33.94607 1.00000
+ 59 -33.94281 1.00000 -33.94281 1.00000
+ 60 -33.94181 1.00000 -33.94181 1.00000
+ 61 -33.94002 1.00000 -33.94002 1.00000
+ 62 -33.93927 1.00000 -33.93927 1.00000
+ 63 -33.93801 1.00000 -33.93801 1.00000
+ 64 -33.93573 1.00000 -33.93573 1.00000
+ 65 -33.93181 1.00000 -33.93181 1.00000
+ 66 -33.67965 1.00000 -33.67965 1.00000
+ 67 -33.67365 1.00000 -33.67365 1.00000
+ 68 -33.67143 1.00000 -33.67143 1.00000
+ 69 -33.67114 1.00000 -33.67114 1.00000
+ 70 -33.66542 1.00000 -33.66542 1.00000
+ 71 -33.66408 1.00000 -33.66408 1.00000
+ 72 -33.65978 1.00000 -33.65978 1.00000
+ 73 -33.65865 1.00000 -33.65865 1.00000
+ 74 -33.65804 1.00000 -33.65804 1.00000
+ 75 -33.65035 1.00000 -33.65035 1.00000
+ 76 -33.64983 1.00000 -33.64983 1.00000
+ 77 -33.64914 1.00000 -33.64914 1.00000
+ 78 -33.64883 1.00000 -33.64883 1.00000
+ 79 -33.64867 1.00000 -33.64867 1.00000
+ 80 -33.64417 1.00000 -33.64417 1.00000
+ 81 -33.64211 1.00000 -33.64211 1.00000
+ 82 -33.64041 1.00000 -33.64041 1.00000
+ 83 -33.63773 1.00000 -33.63773 1.00000
+ 84 -33.63717 1.00000 -33.63717 1.00000
+ 85 -33.63395 1.00000 -33.63395 1.00000
+ 86 -33.63298 1.00000 -33.63298 1.00000
+ 87 -33.62986 1.00000 -33.62986 1.00000
+ 88 -33.62811 1.00000 -33.62811 1.00000
+ 89 -33.62627 1.00000 -33.62627 1.00000
+ 90 -33.62511 1.00000 -33.62511 1.00000
+ 91 -33.62354 1.00000 -33.62354 1.00000
+ 92 -33.62022 1.00000 -33.62022 1.00000
+ 93 -33.61905 1.00000 -33.61905 1.00000
+ 94 -33.61855 1.00000 -33.61855 1.00000
+ 95 -33.61851 1.00000 -33.61851 1.00000
+ 96 -33.61696 1.00000 -33.61696 1.00000
+ 97 -33.61652 1.00000 -33.61652 1.00000
+ 98 -33.61530 1.00000 -33.61530 1.00000
+ 99 -33.61461 1.00000 -33.61461 1.00000
+ 100 -33.61334 1.00000 -33.61334 1.00000
+ 101 -33.61329 1.00000 -33.61329 1.00000
+ 102 -33.61200 1.00000 -33.61200 1.00000
+ 103 -33.61103 1.00000 -33.61103 1.00000
+ 104 -33.60799 1.00000 -33.60799 1.00000
+ 105 -33.60745 1.00000 -33.60745 1.00000
+ 106 -33.60631 1.00000 -33.60631 1.00000
+ 107 -33.60551 1.00000 -33.60551 1.00000
+ 108 -33.60540 1.00000 -33.60540 1.00000
+ 109 -33.60478 1.00000 -33.60478 1.00000
+ 110 -33.60478 1.00000 -33.60478 1.00000
+ 111 -33.60435 1.00000 -33.60435 1.00000
+ 112 -33.60413 1.00000 -33.60413 1.00000
+ 113 -33.60336 1.00000 -33.60336 1.00000
+ 114 -33.60019 1.00000 -33.60019 1.00000
+ 115 -33.59924 1.00000 -33.59924 1.00000
+ 116 -33.59699 1.00000 -33.59699 1.00000
+ 117 -33.59697 1.00000 -33.59697 1.00000
+ 118 -33.59017 1.00000 -33.59017 1.00000
+ 119 -33.58961 1.00000 -33.58961 1.00000
+ 120 -33.58781 1.00000 -33.58781 1.00000
+ 121 -33.58569 1.00000 -33.58569 1.00000
+ 122 -33.58464 1.00000 -33.58464 1.00000
+ 123 -33.58189 1.00000 -33.58189 1.00000
+ 124 -33.57904 1.00000 -33.57904 1.00000
+ 125 -33.57854 1.00000 -33.57854 1.00000
+ 126 -33.57842 1.00000 -33.57842 1.00000
+ 127 -33.57641 1.00000 -33.57641 1.00000
+ 128 -33.57540 1.00000 -33.57540 1.00000
+ 129 -33.57361 1.00000 -33.57361 1.00000
+ 130 -33.57129 1.00000 -33.57129 1.00000
+ 131 -33.57129 1.00000 -33.57129 1.00000
+ 132 -33.56988 1.00000 -33.56988 1.00000
+ 133 -33.56908 1.00000 -33.56908 1.00000
+ 134 -33.56117 1.00000 -33.56117 1.00000
+ 135 -33.55954 1.00000 -33.55954 1.00000
+ 136 -33.55321 1.00000 -33.55321 1.00000
+ 137 -33.54893 1.00000 -33.54893 1.00000
+ 138 -33.51931 1.00000 -33.51931 1.00000
+ 139 -33.51874 1.00000 -33.51874 1.00000
+ 140 -33.51836 1.00000 -33.51836 1.00000
+ 141 -33.51737 1.00000 -33.51737 1.00000
+ 142 -33.51480 1.00000 -33.51480 1.00000
+ 143 -33.51419 1.00000 -33.51419 1.00000
+ 144 -33.51314 1.00000 -33.51314 1.00000
+ 145 -33.51288 1.00000 -33.51288 1.00000
+ 146 -33.50835 1.00000 -33.50835 1.00000
+ 147 -33.50774 1.00000 -33.50774 1.00000
+ 148 -33.50732 1.00000 -33.50732 1.00000
+ 149 -33.50705 1.00000 -33.50705 1.00000
+ 150 -33.49496 1.00000 -33.49496 1.00000
+ 151 -33.49381 1.00000 -33.49381 1.00000
+ 152 -33.49332 1.00000 -33.49332 1.00000
+ 153 -33.49267 1.00000 -33.49267 1.00000
+ 154 -33.49051 1.00000 -33.49051 1.00000
+ 155 -33.49013 1.00000 -33.49013 1.00000
+ 156 -33.48747 1.00000 -33.48747 1.00000
+ 157 -33.48739 1.00000 -33.48739 1.00000
+ 158 -33.48595 1.00000 -33.48595 1.00000
+ 159 -33.48590 1.00000 -33.48590 1.00000
+ 160 -33.48491 1.00000 -33.48491 1.00000
+ 161 -33.48482 1.00000 -33.48482 1.00000
+ 162 -33.48444 1.00000 -33.48444 1.00000
+ 163 -33.48422 1.00000 -33.48422 1.00000
+ 164 -33.48414 1.00000 -33.48414 1.00000
+ 165 -33.48412 1.00000 -33.48412 1.00000
+ 166 -33.47985 1.00000 -33.47985 1.00000
+ 167 -33.47899 1.00000 -33.47899 1.00000
+ 168 -33.46250 1.00000 -33.46250 1.00000
+ 169 -33.46100 1.00000 -33.46100 1.00000
+ 170 -33.45886 1.00000 -33.45886 1.00000
+ 171 -33.45849 1.00000 -33.45849 1.00000
+ 172 -33.45089 1.00000 -33.45089 1.00000
+ 173 -33.44990 1.00000 -33.44990 1.00000
+ 174 -33.42045 1.00000 -33.42045 1.00000
+ 175 -33.41757 1.00000 -33.41757 1.00000
+ 176 -33.40568 1.00000 -33.40568 1.00000
+ 177 -33.40442 1.00000 -33.40442 1.00000
+ 178 -33.40246 1.00000 -33.40246 1.00000
+ 179 -33.40212 1.00000 -33.40212 1.00000
+ 180 -33.40137 1.00000 -33.40137 1.00000
+ 181 -33.39994 1.00000 -33.39994 1.00000
+ 182 -33.39966 1.00000 -33.39966 1.00000
+ 183 -33.39860 1.00000 -33.39860 1.00000
+ 184 -33.39176 1.00000 -33.39176 1.00000
+ 185 -33.39153 1.00000 -33.39153 1.00000
+ 186 -33.38896 1.00000 -33.38896 1.00000
+ 187 -33.38870 1.00000 -33.38870 1.00000
+ 188 -33.38397 1.00000 -33.38397 1.00000
+ 189 -33.38371 1.00000 -33.38371 1.00000
+ 190 -33.37889 1.00000 -33.37889 1.00000
+ 191 -33.37850 1.00000 -33.37850 1.00000
+ 192 -14.46235 1.00000 -14.46235 1.00000
+ 193 -14.03329 1.00000 -14.03329 1.00000
+ 194 -13.98071 1.00000 -13.98071 1.00000
+ 195 -13.97740 1.00000 -13.97740 1.00000
+ 196 -13.97192 1.00000 -13.97192 1.00000
+ 197 -13.91142 1.00000 -13.91142 1.00000
+ 198 -13.87931 1.00000 -13.87931 1.00000
+ 199 -13.87473 1.00000 -13.87473 1.00000
+ 200 -13.84524 1.00000 -13.84524 1.00000
+ 201 -13.80685 1.00000 -13.80685 1.00000
+ 202 -13.79705 1.00000 -13.79705 1.00000
+ 203 -13.76515 1.00000 -13.76515 1.00000
+ 204 -13.72113 1.00000 -13.72113 1.00000
+ 205 -13.67923 1.00000 -13.67923 1.00000
+ 206 -13.64619 1.00000 -13.64619 1.00000
+ 207 -13.60856 1.00000 -13.60856 1.00000
+ 208 -13.57007 1.00000 -13.57007 1.00000
+ 209 -13.56923 1.00000 -13.56923 1.00000
+ 210 -13.52024 1.00000 -13.52024 1.00000
+ 211 -13.51591 1.00000 -13.51591 1.00000
+ 212 -13.49389 1.00000 -13.49389 1.00000
+ 213 -13.48219 1.00000 -13.48219 1.00000
+ 214 -13.45328 1.00000 -13.45328 1.00000
+ 215 -13.44939 1.00000 -13.44939 1.00000
+ 216 -13.44307 1.00000 -13.44307 1.00000
+ 217 -13.43292 1.00000 -13.43292 1.00000
+ 218 -13.42935 1.00000 -13.42935 1.00000
+ 219 -13.42027 1.00000 -13.42027 1.00000
+ 220 -13.41374 1.00000 -13.41374 1.00000
+ 221 -13.35394 1.00000 -13.35394 1.00000
+ 222 -13.34753 1.00000 -13.34753 1.00000
+ 223 -13.31958 1.00000 -13.31958 1.00000
+ 224 -13.31597 1.00000 -13.31597 1.00000
+ 225 -13.30071 1.00000 -13.30071 1.00000
+ 226 -13.29882 1.00000 -13.29882 1.00000
+ 227 -13.29085 1.00000 -13.29085 1.00000
+ 228 -13.25903 1.00000 -13.25903 1.00000
+ 229 -13.25402 1.00000 -13.25402 1.00000
+ 230 -13.23854 1.00000 -13.23854 1.00000
+ 231 -13.23681 1.00000 -13.23681 1.00000
+ 232 -13.23246 1.00000 -13.23246 1.00000
+ 233 -13.22607 1.00000 -13.22607 1.00000
+ 234 -13.22073 1.00000 -13.22073 1.00000
+ 235 -13.18334 1.00000 -13.18334 1.00000
+ 236 -13.16129 1.00000 -13.16129 1.00000
+ 237 -13.13947 1.00000 -13.13947 1.00000
+ 238 -13.10511 1.00000 -13.10511 1.00000
+ 239 0.35375 1.00000 0.35375 1.00000
+ 240 0.36311 1.00000 0.36311 1.00000
+ 241 0.36539 1.00000 0.36539 1.00000
+ 242 0.38126 1.00000 0.38126 1.00000
+ 243 0.81809 1.00000 0.81809 1.00000
+ 244 0.82144 1.00000 0.82144 1.00000
+ 245 0.82457 1.00000 0.82457 1.00000
+ 246 1.12084 1.00000 1.12084 1.00000
+ 247 1.18361 1.00000 1.18361 1.00000
+ 248 1.19922 1.00000 1.19922 1.00000
+ 249 1.29051 1.00000 1.29051 1.00000
+ 250 1.30755 1.00000 1.30755 1.00000
+ 251 1.31461 1.00000 1.31461 1.00000
+ 252 1.39601 1.00000 1.39601 1.00000
+ 253 1.43185 1.00000 1.43185 1.00000
+ 254 1.43453 1.00000 1.43453 1.00000
+ 255 1.48330 1.00000 1.48330 1.00000
+ 256 1.49974 1.00000 1.49974 1.00000
+ 257 1.50156 1.00000 1.50156 1.00000
+ 258 1.52560 1.00000 1.52560 1.00000
+ 259 1.53819 1.00000 1.53819 1.00000
+ 260 1.54587 1.00000 1.54587 1.00000
+ 261 1.54652 1.00000 1.54652 1.00000
+ 262 1.54794 1.00000 1.54794 1.00000
+ 263 1.59142 1.00000 1.59142 1.00000
+ 264 1.59199 1.00000 1.59199 1.00000
+ 265 1.65474 1.00000 1.65474 1.00000
+ 266 1.66561 1.00000 1.66561 1.00000
+ 267 1.67585 1.00000 1.67585 1.00000
+ 268 1.71598 1.00000 1.71598 1.00000
+ 269 1.72667 1.00000 1.72667 1.00000
+ 270 1.79344 1.00000 1.79344 1.00000
+ 271 1.82056 1.00000 1.82056 1.00000
+ 272 1.92635 1.00000 1.92635 1.00000
+ 273 1.99233 1.00000 1.99233 1.00000
+ 274 2.00135 1.00000 2.00135 1.00000
+ 275 2.06812 1.00000 2.06812 1.00000
+ 276 2.07706 1.00000 2.07706 1.00000
+ 277 2.11564 1.00000 2.11564 1.00000
+ 278 2.16828 1.00000 2.16828 1.00000
+ 279 2.26882 1.00000 2.26882 1.00000
+ 280 2.30762 1.00000 2.30762 1.00000
+ 281 2.37897 1.00000 2.37897 1.00000
+ 282 2.40172 1.00000 2.40172 1.00000
+ 283 2.42301 1.00000 2.42301 1.00000
+ 284 2.42365 1.00000 2.42365 1.00000
+ 285 2.48697 1.00000 2.48697 1.00000
+ 286 2.48973 1.00000 2.48973 1.00000
+ 287 2.49350 1.00000 2.49350 1.00000
+ 288 2.58895 1.00000 2.58895 1.00000
+ 289 2.60769 1.00000 2.60769 1.00000
+ 290 2.66330 1.00000 2.66330 1.00000
+ 291 2.70448 1.00000 2.70448 1.00000
+ 292 2.73343 1.00000 2.73343 1.00000
+ 293 2.75470 1.00000 2.75470 1.00000
+ 294 2.75726 1.00000 2.75726 1.00000
+ 295 2.90023 1.00000 2.90023 1.00000
+ 296 2.93722 1.00000 2.93722 1.00000
+ 297 2.94982 1.00000 2.94982 1.00000
+ 298 3.07730 1.00000 3.07730 1.00000
+ 299 3.17395 1.00000 3.17395 1.00000
+ 300 3.21136 1.00000 3.21136 1.00000
+ 301 3.27195 1.00000 3.27195 1.00000
+ 302 3.27444 1.00000 3.27444 1.00000
+ 303 3.30924 1.00000 3.30924 1.00000
+ 304 3.31172 1.00000 3.31172 1.00000
+ 305 3.42672 1.00000 3.42672 1.00000
+ 306 3.51841 1.00000 3.51841 1.00000
+ 307 3.56991 1.00000 3.56991 1.00000
+ 308 3.62327 1.00000 3.62327 1.00000
+ 309 3.63326 1.00000 3.63326 1.00000
+ 310 3.96596 1.00000 3.96596 1.00000
+ 311 4.00634 1.00000 4.00634 1.00000
+ 312 4.01377 1.00000 4.01377 1.00000
+ 313 4.02634 1.00000 4.02634 1.00000
+ 314 4.04600 1.00000 4.04600 1.00000
+ 315 4.04952 1.00000 4.04952 1.00000
+ 316 4.05840 1.00000 4.05840 1.00000
+ 317 4.06617 1.00000 4.06617 1.00000
+ 318 4.06776 1.00000 4.06776 1.00000
+ 319 4.10035 1.00000 4.10035 1.00000
+ 320 4.11589 1.00000 4.11589 1.00000
+ 321 4.16745 1.00000 4.16745 1.00000
+ 322 4.17896 1.00000 4.17896 1.00000
+ 323 4.18054 1.00000 4.18054 1.00000
+ 324 4.22695 1.00000 4.22695 1.00000
+ 325 4.24081 1.00000 4.24081 1.00000
+ 326 4.25258 1.00000 4.25258 1.00000
+ 327 4.27651 1.00000 4.27651 1.00000
+ 328 4.28343 1.00000 4.28343 1.00000
+ 329 4.28640 1.00000 4.28640 1.00000
+ 330 4.30032 1.00000 4.30032 1.00000
+ 331 4.30141 1.00000 4.30141 1.00000
+ 332 4.30602 1.00000 4.30602 1.00000
+ 333 4.32376 1.00000 4.32376 1.00000
+ 334 4.32456 1.00000 4.32456 1.00000
+ 335 4.33170 1.00000 4.33170 1.00000
+ 336 4.34966 1.00000 4.34966 1.00000
+ 337 4.36929 1.00000 4.36929 1.00000
+ 338 4.40866 1.00000 4.40866 1.00000
+ 339 4.42014 1.00000 4.42014 1.00000
+ 340 4.44500 1.00000 4.44500 1.00000
+ 341 4.44996 1.00000 4.44996 1.00000
+ 342 4.48471 1.00000 4.48471 1.00000
+ 343 4.49737 1.00000 4.49737 1.00000
+ 344 4.54911 1.00000 4.54911 1.00000
+ 345 4.56443 1.00000 4.56443 1.00000
+ 346 4.57158 1.00000 4.57158 1.00000
+ 347 4.58509 1.00000 4.58509 1.00000
+ 348 4.60169 1.00000 4.60169 1.00000
+ 349 4.60720 1.00000 4.60720 1.00000
+ 350 4.63909 1.00000 4.63909 1.00000
+ 351 4.65082 1.00000 4.65082 1.00000
+ 352 4.65680 1.00000 4.65680 1.00000
+ 353 4.67196 1.00000 4.67196 1.00000
+ 354 4.67604 1.00000 4.67604 1.00000
+ 355 4.69544 1.00000 4.69544 1.00000
+ 356 4.74574 1.00000 4.74574 1.00000
+ 357 4.75616 1.00000 4.75616 1.00000
+ 358 4.79695 1.00000 4.79695 1.00000
+ 359 4.81675 1.00000 4.81675 1.00000
+ 360 4.83780 1.00000 4.83780 1.00000
+ 361 4.84124 1.00000 4.84124 1.00000
+ 362 4.84270 1.00000 4.84270 1.00000
+ 363 4.84829 1.00000 4.84829 1.00000
+ 364 4.85731 1.00000 4.85731 1.00000
+ 365 4.87379 1.00000 4.87379 1.00000
+ 366 4.95837 1.00000 4.95837 1.00000
+ 367 4.97550 1.00000 4.97550 1.00000
+ 368 5.00224 1.00000 5.00224 1.00000
+ 369 5.07405 1.00000 5.07405 1.00000
+ 370 5.08447 1.00000 5.08447 1.00000
+ 371 5.11540 1.00000 5.11540 1.00000
+ 372 5.12268 1.00000 5.12268 1.00000
+ 373 5.17834 1.00000 5.17834 1.00000
+ 374 5.18000 1.00000 5.18000 1.00000
+ 375 5.24374 1.00000 5.24374 1.00000
+ 376 5.32991 1.00000 5.32991 1.00000
+ 377 5.33670 1.00000 5.33670 1.00000
+ 378 5.34271 1.00000 5.34271 1.00000
+ 379 5.37889 1.00000 5.37889 1.00000
+ 380 7.69059 0.00002 7.69059 0.00002
+ 381 9.50094 0.00000 9.50094 0.00000
+ 382 11.43664 0.00000 11.43664 0.00000
+ 383 11.76624 0.00000 11.76624 0.00000
+ 384 11.83979 0.00000 11.83979 0.00000
+ 385 11.90472 0.00000 11.90472 0.00000
+ 386 12.29109 0.00000 12.29109 0.00000
+ 387 12.42232 0.00000 12.42232 0.00000
+ 388 12.44270 0.00000 12.44270 0.00000
+ 389 12.47799 0.00000 12.47799 0.00000
+ 390 12.54266 0.00000 12.54266 0.00000
+ 391 12.56484 0.00000 12.56484 0.00000
+ 392 12.57129 0.00000 12.57129 0.00000
+ 393 12.60429 0.00000 12.60429 0.00000
+ 394 12.92913 0.00000 12.92913 0.00000
+ 395 13.12877 0.00000 13.12877 0.00000
+ 396 13.16836 0.00000 13.16836 0.00000
+ 397 13.21173 0.00000 13.21173 0.00000
+ 398 13.47893 0.00000 13.47893 0.00000
+ 399 13.62932 0.00000 13.62932 0.00000
+ 400 13.87569 0.00000 13.87569 0.00000
+ 401 13.93126 0.00000 13.93126 0.00000
+ 402 14.01808 0.00000 14.01808 0.00000
+ 403 14.07044 0.00000 14.07044 0.00000
+ 404 14.11623 0.00000 14.11623 0.00000
+ 405 14.15861 0.00000 14.15861 0.00000
+ 406 14.20657 0.00000 14.20657 0.00000
+ 407 14.31049 0.00000 14.31049 0.00000
+ 408 14.49300 0.00000 14.49300 0.00000
+ 409 14.49497 0.00000 14.49497 0.00000
+ 410 14.50122 0.00000 14.50122 0.00000
+ 411 14.52143 0.00000 14.52143 0.00000
+ 412 14.73291 0.00000 14.73291 0.00000
+ 413 14.79096 0.00000 14.79096 0.00000
+ 414 14.80122 0.00000 14.80122 0.00000
+ 415 14.80298 0.00000 14.80298 0.00000
+ 416 14.92946 0.00000 14.92946 0.00000
+ 417 14.96477 0.00000 14.96477 0.00000
+ 418 14.99200 0.00000 14.99200 0.00000
+ 419 15.19219 0.00000 15.19219 0.00000
+ 420 15.24363 0.00000 15.24363 0.00000
+ 421 15.26544 0.00000 15.26544 0.00000
+ 422 15.31653 0.00000 15.31653 0.00000
+ 423 15.36381 0.00000 15.36381 0.00000
+ 424 15.41427 0.00000 15.41427 0.00000
+ 425 15.43508 0.00000 15.43508 0.00000
+ 426 15.48865 0.00000 15.48865 0.00000
+ 427 15.54583 0.00000 15.54583 0.00000
+ 428 15.60278 0.00000 15.60278 0.00000
+ 429 15.70889 0.00000 15.70889 0.00000
+ 430 15.77694 0.00000 15.77694 0.00000
+ 431 15.87412 0.00000 15.87412 0.00000
+ 432 15.90922 0.00000 15.90922 0.00000
+ 433 16.01002 0.00000 16.01002 0.00000
+ 434 16.23150 0.00000 16.23150 0.00000
+ 435 16.31136 0.00000 16.31136 0.00000
+ 436 16.31557 0.00000 16.31557 0.00000
+ 437 16.39582 0.00000 16.39582 0.00000
+ 438 16.40171 0.00000 16.40171 0.00000
+ 439 16.47170 0.00000 16.47170 0.00000
+ 440 16.51079 0.00000 16.51079 0.00000
+ 441 16.55960 0.00000 16.55960 0.00000
+ 442 16.65507 0.00000 16.65507 0.00000
+ 443 16.67075 0.00000 16.67075 0.00000
+ 444 16.68998 0.00000 16.68998 0.00000
+ 445 16.75475 0.00000 16.75475 0.00000
+ 446 16.79127 0.00000 16.79127 0.00000
+ 447 16.88052 0.00000 16.88052 0.00000
+ 448 16.93917 0.00000 16.93917 0.00000
+ 449 16.98969 0.00000 16.98969 0.00000
+ 450 17.02209 0.00000 17.02209 0.00000
+ 451 17.06681 0.00000 17.06681 0.00000
+ 452 17.10617 0.00000 17.10617 0.00000
+ 453 17.13121 0.00000 17.13121 0.00000
+ 454 17.15832 0.00000 17.15832 0.00000
+ 455 17.18183 0.00000 17.18183 0.00000
+ 456 17.20334 0.00000 17.20334 0.00000
+ 457 17.21611 0.00000 17.21611 0.00000
+ 458 17.28723 0.00000 17.28723 0.00000
+ 459 17.36106 0.00000 17.36106 0.00000
+
+Fermi level: 6.60213
+
+Gap: 2.312 eV
+Transition (v -> c):
+ (s=1, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00130 -0.01638 -0.05627
+ 1 Mg 0.01950 0.04154 -0.02180
+ 2 Mg -0.00844 0.01733 -0.00453
+ 3 Mg -0.00144 -0.02089 -0.02074
+ 4 Mg -0.01950 -0.04154 0.02180
+ 5 Mg 0.00483 0.00462 0.03899
+ 6 Mg 0.00130 0.01638 0.05627
+ 7 Mg 0.00433 0.02712 0.01230
+ 8 Mg -0.02869 -0.00865 -0.02581
+ 9 Mg 0.00144 0.02089 0.02074
+ 10 Mg -0.00710 0.02303 0.01316
+ 11 Mg 0.00844 -0.01733 0.00453
+ 12 Mg 0.01206 -0.01860 -0.00277
+ 13 Mg -0.00861 -0.02569 -0.00449
+ 14 Mg -0.01826 0.05030 -0.01768
+ 15 Mg 0.01795 -0.00551 0.02666
+ 16 Mg -0.00114 -0.02658 -0.01406
+ 17 Mg 0.04179 0.02323 0.03391
+ 18 Mg 0.01636 -0.00947 0.02674
+ 19 Mg -0.01450 0.00609 -0.02856
+ 20 Mg 0.00587 0.01878 0.01638
+ 21 Mg 0.01370 -0.01979 -0.01451
+ 22 Mg 0.00361 0.02125 -0.00588
+ 23 Mg 0.00393 -0.01809 0.00702
+ 24 Mg 0.00127 0.02332 0.00944
+ 25 Mg 0.01385 0.02445 -0.00070
+ 26 Mg 0.03834 -0.03176 -0.01013
+ 27 Mg 0.01450 -0.00609 0.02856
+ 28 Mg -0.01636 0.00947 -0.02674
+ 29 Mg 0.00114 0.02658 0.01406
+ 30 Mg -0.01795 0.00551 -0.02666
+ 31 Mg 0.01826 -0.05030 0.01768
+ 32 Mg 0.01116 0.02254 0.01538
+ 33 Mg -0.01385 -0.02445 0.00070
+ 34 Mg -0.00127 -0.02332 -0.00944
+ 35 Mg -0.00361 -0.02125 0.00588
+ 36 Mg -0.01370 0.01979 0.01451
+ 37 Mg -0.00587 -0.01878 -0.01638
+ 38 Mg 0.02869 0.00865 0.02581
+ 39 Mg -0.00433 -0.02712 -0.01230
+ 40 Mg -0.03834 0.03176 0.01013
+ 41 Mg -0.00483 -0.00462 -0.03899
+ 42 Mg 0.00861 0.02569 0.00449
+ 43 Mg -0.01206 0.01860 0.00277
+ 44 Mg -0.01116 -0.02254 -0.01538
+ 45 Mg 0.00710 -0.02303 -0.01316
+ 46 Mg -0.04179 -0.02323 -0.03391
+ 47 Mg -0.00393 0.01809 -0.00702
+ 48 O -0.01648 0.00330 0.01832
+ 49 O -0.01517 -0.02245 0.00070
+ 50 O -0.00779 -0.00180 0.00580
+ 51 O -0.01319 -0.00018 0.00794
+ 52 O -0.00418 -0.00071 0.00231
+ 53 O 0.00000 0.00000 -0.00000
+ 54 O 0.02664 -0.02147 -0.01831
+ 55 O 0.01319 0.00018 -0.00794
+ 56 O -0.01813 -0.01223 0.00468
+ 57 O 0.02382 0.00403 -0.01315
+ 58 O 0.00000 0.00000 0.00000
+ 59 O 0.02303 0.02987 -0.00912
+ 60 O 0.01517 0.02245 -0.00070
+ 61 O -0.01604 0.00645 0.01418
+ 62 O 0.00000 0.00000 0.00000
+ 63 O 0.01648 -0.00330 -0.01832
+ 64 O -0.04098 -0.00693 0.02262
+ 65 O -0.02303 -0.02987 0.00912
+ 66 O 0.00654 -0.02478 0.00426
+ 67 O 0.00866 -0.00588 0.00808
+ 68 O 0.00779 0.00180 -0.00580
+ 69 O -0.00593 -0.00100 0.00328
+ 70 O -0.02664 0.02147 0.01831
+ 71 O 0.00927 0.01950 0.02276
+ 72 O -0.00385 0.00669 -0.01074
+ 73 O 0.00418 0.00071 -0.00231
+ 74 O -0.02257 -0.00991 0.00324
+ 75 O 0.00000 -0.00000 0.00000
+ 76 O -0.01321 -0.00429 0.00664
+ 77 O 0.00385 -0.00669 0.01074
+ 78 O -0.00927 -0.01950 -0.02276
+ 79 O -0.02382 -0.00403 0.01315
+ 80 O -0.00915 -0.00107 0.00355
+ 81 O -0.00000 -0.00000 -0.00000
+ 82 O -0.01386 0.01754 0.01533
+ 83 O -0.00866 0.00588 -0.00808
+ 84 O -0.00654 0.02478 -0.00426
+ 85 O -0.00000 0.00000 -0.00000
+ 86 O 0.04098 0.00693 -0.02262
+ 87 O 0.01386 -0.01754 -0.01533
+ 88 O 0.01604 -0.00645 -0.01418
+ 89 O 0.00000 -0.00000 0.00000
+ 90 O 0.00593 0.00100 -0.00328
+ 91 O 0.01321 0.00429 -0.00664
+ 92 O 0.01813 0.01223 -0.00468
+ 93 O 0.02257 0.00991 -0.00324
+ 94 O 0.00915 0.00107 -0.00355
+
+System changes: positions
+
+Initializing position-dependent things.
+
+Density initialized from wave functions
+
+
+
+
+
+ O O
+ Mg OMg
+ O O O
+ OOMg MgOOMg
+ MgO Mg MgO OMg
+ OOMO O O OMO
+ OMgMg MOMgMg MgO
+ O Mg MOMg MgO
+ OMggOO OMggO
+ Mg O Mgg MO Mg
+ Mg OMOMgMg MgOO
+ OMgg O MgO
+ Mg Mg Mg Mg
+ O O
+ Mg Mg
+
+
+
+
+
+
+Atomic positions and initial magnetic moments
+
+Positions:
+ 0 Mg -4.282867 0.143842 7.809604 ( 0.0000, 0.0000, 0.0000)
+ 1 Mg -2.575244 -2.176232 7.116139 ( 0.0000, 0.0000, 0.0000)
+ 2 Mg -5.167463 5.241641 7.811639 ( 0.0000, 0.0000, 0.0000)
+ 3 Mg -3.426586 2.907373 7.093803 ( 0.0000, 0.0000, 0.0000)
+ 4 Mg 0.856518 0.142609 7.827878 ( 0.0000, 0.0000, 0.0000)
+ 5 Mg -1.691434 0.576660 6.363520 ( 0.0000, 0.0000, 0.0000)
+ 6 Mg 2.564142 -2.177465 7.134413 ( 0.0000, 0.0000, 0.0000)
+ 7 Mg 0.001084 -1.741375 5.707024 ( 0.0000, 0.0000, 0.0000)
+ 8 Mg -2.531552 -1.290474 4.270021 ( 0.0000, 0.0000, 0.0000)
+ 9 Mg -0.010864 5.227119 7.850214 ( 0.0000, 0.0000, 0.0000)
+ 10 Mg -2.589686 5.662685 6.421406 ( 0.0000, 0.0000, 0.0000)
+ 11 Mg 1.730012 2.892852 7.132379 ( 0.0000, 0.0000, 0.0000)
+ 12 Mg -0.848087 3.345106 5.684866 ( 0.0000, 0.0000, 0.0000)
+ 13 Mg 6.854557 3.773738 4.270525 ( 0.0000, 0.0000, 0.0000)
+ 14 Mg 3.456942 0.544644 6.428744 ( 0.0000, 0.0000, 0.0000)
+ 15 Mg 0.878414 0.998706 4.986273 ( 0.0000, 0.0000, 0.0000)
+ 16 Mg -1.729391 1.449237 3.549324 ( 0.0000, 0.0000, 0.0000)
+ 17 Mg 5.177872 -1.735664 5.691497 ( 0.0000, 0.0000, 0.0000)
+ 18 Mg 2.579020 -1.310802 4.270344 ( 0.0000, 0.0000, 0.0000)
+ 19 Mg 0.000849 -0.850083 2.830560 ( 0.0000, 0.0000, 0.0000)
+ 20 Mg 2.578401 5.669957 6.406635 ( 0.0000, 0.0000, 0.0000)
+ 21 Mg -0.067933 6.166459 5.139213 ( 0.0000, 0.0000, 0.0000)
+ 22 Mg -2.564695 6.536662 3.552574 ( 0.0000, 0.0000, 0.0000)
+ 23 Mg 4.307693 3.328560 5.709364 ( 0.0000, 0.0000, 0.0000)
+ 24 Mg 1.796291 3.635985 4.367129 ( 0.0000, 0.0000, 0.0000)
+ 25 Mg -1.007431 4.110405 2.807850 ( 0.0000, 0.0000, 0.0000)
+ 26 Mg 6.017682 1.015005 4.978645 ( 0.0000, 0.0000, 0.0000)
+ 27 Mg 3.436601 1.431119 3.574019 ( 0.0000, 0.0000, 0.0000)
+ 28 Mg 0.858431 1.891837 2.134235 ( 0.0000, 0.0000, 0.0000)
+ 29 Mg 5.166842 -0.868202 2.855255 ( 0.0000, 0.0000, 0.0000)
+ 30 Mg 2.559037 -0.417671 1.418306 ( 0.0000, 0.0000, 0.0000)
+ 31 Mg -0.019492 0.036392 -0.024165 ( 0.0000, 0.0000, 0.0000)
+ 32 Mg 5.180711 6.104656 4.984193 ( 0.0000, 0.0000, 0.0000)
+ 33 Mg 2.726156 6.638747 3.596729 ( 0.0000, 0.0000, 0.0000)
+ 34 Mg -0.077566 7.113167 2.037450 ( 0.0000, 0.0000, 0.0000)
+ 35 Mg 4.283421 4.212489 2.852005 ( 0.0000, 0.0000, 0.0000)
+ 36 Mg 1.786659 4.582692 1.265366 ( 0.0000, 0.0000, 0.0000)
+ 37 Mg -0.859675 5.079194 -0.002056 ( 0.0000, 0.0000, 0.0000)
+ 38 Mg 5.969002 1.871510 2.134558 ( 0.0000, 0.0000, 0.0000)
+ 39 Mg 3.436366 2.322410 0.697555 ( 0.0000, 0.0000, 0.0000)
+ 40 Mg 7.732121 -0.433970 1.425934 ( 0.0000, 0.0000, 0.0000)
+ 41 Mg 5.128884 0.004376 0.041059 ( 0.0000, 0.0000, 0.0000)
+ 42 Mg 5.176520 6.975413 2.134053 ( 0.0000, 0.0000, 0.0000)
+ 43 Mg 2.566812 7.404045 0.719713 ( 0.0000, 0.0000, 0.0000)
+ 44 Mg 6.850366 4.644495 1.420386 ( 0.0000, 0.0000, 0.0000)
+ 45 Mg 4.308411 5.086466 -0.016827 ( 0.0000, 0.0000, 0.0000)
+ 46 Mg 8.571930 2.316699 0.713082 ( 0.0000, 0.0000, 0.0000)
+ 47 Mg 7.723384 7.420592 0.695215 ( 0.0000, 0.0000, 0.0000)
+ 48 O 4.296616 -0.179251 4.624170 ( 0.0000, 0.0000, 0.0000)
+ 49 O 4.404067 7.735432 3.920143 ( 0.0000, 0.0000, 0.0000)
+ 50 O 3.366816 4.946712 4.601942 ( 0.0000, 0.0000, 0.0000)
+ 51 O 5.119162 2.620478 3.925288 ( 0.0000, 0.0000, 0.0000)
+ 52 O -0.806035 -0.136245 4.596090 ( 0.0000, 0.0000, 0.0000)
+ 53 O 6.874901 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 54 O -0.801925 7.634429 3.886311 ( 0.0000, 0.0000, 0.0000)
+ 55 O 6.911915 8.128674 2.479291 ( 0.0000, 0.0000, 0.0000)
+ 56 O 4.277622 8.547702 1.093316 ( 0.0000, 0.0000, 0.0000)
+ 57 O -1.622242 4.955108 4.572266 ( 0.0000, 0.0000, 0.0000)
+ 58 O 6.015539 5.374576 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 59 O 0.035272 2.694616 3.890327 ( 0.0000, 0.0000, 0.0000)
+ 60 O 7.627010 3.013719 2.484436 ( 0.0000, 0.0000, 0.0000)
+ 61 O 5.119423 3.499322 1.072427 ( 0.0000, 0.0000, 0.0000)
+ 62 O 1.718725 0.290518 3.202289 ( 0.0000, 0.0000, 0.0000)
+ 63 O -0.859166 0.760287 1.780409 ( 0.0000, 0.0000, 0.0000)
+ 64 O 6.862472 1.159970 0.362671 ( 0.0000, 0.0000, 0.0000)
+ 65 O 1.683453 8.054535 2.514252 ( 0.0000, 0.0000, 0.0000)
+ 66 O -0.911275 8.662569 1.001656 ( 0.0000, 0.0000, 0.0000)
+ 67 O 1.698020 6.387997 8.165771 ( 0.0000, 0.0000, 0.0000)
+ 68 O -1.648091 5.802440 1.802637 ( 0.0000, 0.0000, 0.0000)
+ 69 O 6.016054 6.246216 0.355525 ( 0.0000, 0.0000, 0.0000)
+ 70 O 2.520651 3.114722 2.518267 ( 0.0000, 0.0000, 0.0000)
+ 71 O 0.021789 3.540277 1.123453 ( 0.0000, 0.0000, 0.0000)
+ 72 O 2.581663 1.307824 8.210943 ( 0.0000, 0.0000, 0.0000)
+ 73 O 4.243486 0.717280 1.808489 ( 0.0000, 0.0000, 0.0000)
+ 74 O 1.711133 1.194746 0.361469 ( 0.0000, 0.0000, 0.0000)
+ 75 O 4.296813 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 76 O -3.463905 6.374840 8.207287 ( 0.0000, 0.0000, 0.0000)
+ 77 O 4.293238 6.826669 6.733075 ( 0.0000, 0.0000, 0.0000)
+ 78 O 1.696936 7.208875 5.281126 ( 0.0000, 0.0000, 0.0000)
+ 79 O 3.340968 5.794043 1.832313 ( 0.0000, 0.0000, 0.0000)
+ 80 O 0.845584 6.223947 0.425998 ( 0.0000, 0.0000, 0.0000)
+ 81 O 3.437451 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 82 O -2.520314 1.298508 8.086291 ( 0.0000, 0.0000, 0.0000)
+ 83 O 5.176881 1.746496 6.778246 ( 0.0000, 0.0000, 0.0000)
+ 84 O 2.630000 2.086582 5.402923 ( 0.0000, 0.0000, 0.0000)
+ 85 O -0.859363 -1.016812 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 86 O -3.425022 -0.578934 6.041908 ( 0.0000, 0.0000, 0.0000)
+ 87 O -0.917137 6.835985 6.857727 ( 0.0000, 0.0000, 0.0000)
+ 88 O -3.400697 7.249829 5.332152 ( 0.0000, 0.0000, 0.0000)
+ 89 O -1.718725 4.067246 7.472009 ( 0.0000, 0.0000, 0.0000)
+ 90 O -4.297329 4.502936 6.049054 ( 0.0000, 0.0000, 0.0000)
+ 91 O 0.026454 1.759653 6.736730 ( 0.0000, 0.0000, 0.0000)
+ 92 O -2.558897 2.201449 5.311263 ( 0.0000, 0.0000, 0.0000)
+ 93 O 1.726317 -0.613711 6.043110 ( 0.0000, 0.0000, 0.0000)
+ 94 O 0.873141 4.525204 5.978581 ( 0.0000, 0.0000, 0.0000)
+
+Unit cell:
+ periodic x y z points spacing
+ 1. axis: yes 10.312352 0.000000 0.000000 40 0.2135
+ 2. axis: yes -1.718725 10.168116 0.000000 40 0.2431
+ 3. axis: yes -5.156176 -2.614658 8.539439 40 0.2135
+
+ Lengths: 10.312352 10.312352 10.312352
+ Angles: 99.594068 120.000000 99.594068
+
+Effective grid spacing dv^(1/3) = 0.2410
+
+ iter time total log10-change: magmom
+ energy eigst dens
+iter: 1 20:42:52 56.226395 -3.97 +0.0000
+iter: 2 20:42:57 56.226284 -5.00 -3.82 +0.0000
+iter: 3 20:43:01 56.226312c -6.05 -3.83 -0.0000
+iter: 4 20:43:06 56.226502c -5.85 -3.86 -0.0000
+iter: 5 20:43:10 56.226504c -6.14 -4.21c -0.0000
+iter: 6 20:43:15 56.226520c -6.61 -4.44c -0.0000
+iter: 7 20:43:19 56.226517c -7.32 -4.79c -0.0000
+iter: 8 20:43:23 56.226522c -7.60c -4.74c +0.0000
+
+Converged after 8 iterations.
+
+Dipole moment: (0.314933, -3.367421, -0.460581) |e|*Ang
+
+Total magnetic moment: (0.000000, 0.000000, 0.000000)
+Local magnetic moments:
+ 0 Mg ( 0.000000, 0.000000, 0.000000)
+ 1 Mg ( 0.000000, 0.000000, -0.000000)
+ 2 Mg ( 0.000000, 0.000000, -0.000000)
+ 3 Mg ( 0.000000, 0.000000, 0.000000)
+ 4 Mg ( 0.000000, 0.000000, 0.000000)
+ 5 Mg ( 0.000000, 0.000000, 0.000000)
+ 6 Mg ( 0.000000, 0.000000, -0.000000)
+ 7 Mg ( 0.000000, 0.000000, 0.000000)
+ 8 Mg ( 0.000000, 0.000000, 0.000000)
+ 9 Mg ( 0.000000, 0.000000, -0.000000)
+ 10 Mg ( 0.000000, 0.000000, 0.000000)
+ 11 Mg ( 0.000000, 0.000000, 0.000000)
+ 12 Mg ( 0.000000, 0.000000, -0.000000)
+ 13 Mg ( 0.000000, 0.000000, -0.000000)
+ 14 Mg ( 0.000000, 0.000000, 0.000000)
+ 15 Mg ( 0.000000, 0.000000, -0.000000)
+ 16 Mg ( 0.000000, 0.000000, -0.000000)
+ 17 Mg ( 0.000000, 0.000000, -0.000000)
+ 18 Mg ( 0.000000, 0.000000, -0.000000)
+ 19 Mg ( 0.000000, 0.000000, 0.000000)
+ 20 Mg ( 0.000000, 0.000000, -0.000000)
+ 21 Mg ( 0.000000, 0.000000, 0.000000)
+ 22 Mg ( 0.000000, 0.000000, -0.000000)
+ 23 Mg ( 0.000000, 0.000000, 0.000000)
+ 24 Mg ( 0.000000, 0.000000, -0.000000)
+ 25 Mg ( 0.000000, 0.000000, -0.000000)
+ 26 Mg ( 0.000000, 0.000000, 0.000000)
+ 27 Mg ( 0.000000, 0.000000, -0.000000)
+ 28 Mg ( 0.000000, 0.000000, 0.000000)
+ 29 Mg ( 0.000000, 0.000000, 0.000000)
+ 30 Mg ( 0.000000, 0.000000, 0.000000)
+ 31 Mg ( 0.000000, 0.000000, -0.000000)
+ 32 Mg ( 0.000000, 0.000000, -0.000000)
+ 33 Mg ( 0.000000, 0.000000, 0.000000)
+ 34 Mg ( 0.000000, 0.000000, 0.000000)
+ 35 Mg ( 0.000000, 0.000000, -0.000000)
+ 36 Mg ( 0.000000, 0.000000, -0.000000)
+ 37 Mg ( 0.000000, 0.000000, -0.000000)
+ 38 Mg ( 0.000000, 0.000000, 0.000000)
+ 39 Mg ( 0.000000, 0.000000, -0.000000)
+ 40 Mg ( 0.000000, 0.000000, -0.000000)
+ 41 Mg ( 0.000000, 0.000000, 0.000000)
+ 42 Mg ( 0.000000, 0.000000, 0.000000)
+ 43 Mg ( 0.000000, 0.000000, -0.000000)
+ 44 Mg ( 0.000000, 0.000000, 0.000000)
+ 45 Mg ( 0.000000, 0.000000, -0.000000)
+ 46 Mg ( 0.000000, 0.000000, 0.000000)
+ 47 Mg ( 0.000000, 0.000000, -0.000000)
+ 48 O ( 0.000000, 0.000000, 0.000000)
+ 49 O ( 0.000000, 0.000000, -0.000000)
+ 50 O ( 0.000000, 0.000000, -0.000000)
+ 51 O ( 0.000000, 0.000000, -0.000000)
+ 52 O ( 0.000000, 0.000000, 0.000000)
+ 53 O ( 0.000000, 0.000000, -0.000000)
+ 54 O ( 0.000000, 0.000000, -0.000000)
+ 55 O ( 0.000000, 0.000000, 0.000000)
+ 56 O ( 0.000000, 0.000000, 0.000000)
+ 57 O ( 0.000000, 0.000000, -0.000000)
+ 58 O ( 0.000000, 0.000000, 0.000000)
+ 59 O ( 0.000000, 0.000000, 0.000000)
+ 60 O ( 0.000000, 0.000000, -0.000000)
+ 61 O ( 0.000000, 0.000000, -0.000000)
+ 62 O ( 0.000000, 0.000000, 0.000000)
+ 63 O ( 0.000000, 0.000000, -0.000000)
+ 64 O ( 0.000000, 0.000000, 0.000000)
+ 65 O ( 0.000000, 0.000000, -0.000000)
+ 66 O ( 0.000000, 0.000000, 0.000000)
+ 67 O ( 0.000000, 0.000000, 0.000000)
+ 68 O ( 0.000000, 0.000000, 0.000000)
+ 69 O ( 0.000000, 0.000000, 0.000000)
+ 70 O ( 0.000000, 0.000000, 0.000000)
+ 71 O ( 0.000000, 0.000000, 0.000000)
+ 72 O ( 0.000000, 0.000000, -0.000000)
+ 73 O ( 0.000000, 0.000000, 0.000000)
+ 74 O ( 0.000000, 0.000000, -0.000000)
+ 75 O ( 0.000000, 0.000000, 0.000000)
+ 76 O ( 0.000000, 0.000000, 0.000000)
+ 77 O ( 0.000000, 0.000000, 0.000000)
+ 78 O ( 0.000000, 0.000000, -0.000000)
+ 79 O ( 0.000000, 0.000000, -0.000000)
+ 80 O ( 0.000000, 0.000000, 0.000000)
+ 81 O ( 0.000000, 0.000000, 0.000000)
+ 82 O ( 0.000000, 0.000000, -0.000000)
+ 83 O ( 0.000000, 0.000000, -0.000000)
+ 84 O ( 0.000000, 0.000000, -0.000000)
+ 85 O ( 0.000000, 0.000000, -0.000000)
+ 86 O ( 0.000000, 0.000000, 0.000000)
+ 87 O ( 0.000000, 0.000000, -0.000000)
+ 88 O ( 0.000000, 0.000000, 0.000000)
+ 89 O ( 0.000000, 0.000000, 0.000000)
+ 90 O ( 0.000000, 0.000000, 0.000000)
+ 91 O ( 0.000000, 0.000000, -0.000000)
+ 92 O ( 0.000000, 0.000000, -0.000000)
+ 93 O ( 0.000000, 0.000000, 0.000000)
+ 94 O ( 0.000000, 0.000000, -0.000000)
+
+Energy contributions relative to reference atoms: (reference = -357503.012810)
+
+Kinetic: -1300.253833
+Potential: +1831.672516
+External: +0.000000
+XC: -485.789023
+Entropy (-ST): -0.000099
+Local: +10.596911
+SIC: +0.000000
+--------------------------
+Free energy: +56.226473
+Extrapolated: +56.226522
+
+Spin contamination: 0.000000 electrons
+ Up Down
+ Band Eigenvalues Occupancy Eigenvalues Occupancy
+ 0 -67.22593 1.00000 -67.22593 1.00000
+ 1 -67.22576 1.00000 -67.22576 1.00000
+ 2 -67.22004 1.00000 -67.22004 1.00000
+ 3 -67.21950 1.00000 -67.21950 1.00000
+ 4 -67.21948 1.00000 -67.21948 1.00000
+ 5 -67.21944 1.00000 -67.21944 1.00000
+ 6 -66.91154 1.00000 -66.91154 1.00000
+ 7 -66.91049 1.00000 -66.91049 1.00000
+ 8 -66.90992 1.00000 -66.90992 1.00000
+ 9 -66.90954 1.00000 -66.90954 1.00000
+ 10 -66.89358 1.00000 -66.89358 1.00000
+ 11 -66.89228 1.00000 -66.89228 1.00000
+ 12 -66.89157 1.00000 -66.89157 1.00000
+ 13 -66.89088 1.00000 -66.89088 1.00000
+ 14 -66.88731 1.00000 -66.88731 1.00000
+ 15 -66.88730 1.00000 -66.88730 1.00000
+ 16 -66.88676 1.00000 -66.88676 1.00000
+ 17 -66.88665 1.00000 -66.88665 1.00000
+ 18 -66.86664 1.00000 -66.86664 1.00000
+ 19 -66.86525 1.00000 -66.86525 1.00000
+ 20 -66.86521 1.00000 -66.86521 1.00000
+ 21 -66.86474 1.00000 -66.86474 1.00000
+ 22 -66.86470 1.00000 -66.86470 1.00000
+ 23 -66.86437 1.00000 -66.86437 1.00000
+ 24 -66.86373 1.00000 -66.86373 1.00000
+ 25 -66.86354 1.00000 -66.86354 1.00000
+ 26 -66.84418 1.00000 -66.84418 1.00000
+ 27 -66.84280 1.00000 -66.84280 1.00000
+ 28 -66.84264 1.00000 -66.84264 1.00000
+ 29 -66.84163 1.00000 -66.84163 1.00000
+ 30 -66.77953 1.00000 -66.77953 1.00000
+ 31 -66.77907 1.00000 -66.77907 1.00000
+ 32 -66.77864 1.00000 -66.77864 1.00000
+ 33 -66.77860 1.00000 -66.77860 1.00000
+ 34 -66.75654 1.00000 -66.75654 1.00000
+ 35 -66.75609 1.00000 -66.75609 1.00000
+ 36 -66.75558 1.00000 -66.75558 1.00000
+ 37 -66.75555 1.00000 -66.75555 1.00000
+ 38 -66.75075 1.00000 -66.75075 1.00000
+ 39 -66.75056 1.00000 -66.75056 1.00000
+ 40 -66.72313 1.00000 -66.72313 1.00000
+ 41 -66.72289 1.00000 -66.72289 1.00000
+ 42 -66.67503 1.00000 -66.67503 1.00000
+ 43 -66.67428 1.00000 -66.67428 1.00000
+ 44 -66.67293 1.00000 -66.67293 1.00000
+ 45 -66.67263 1.00000 -66.67263 1.00000
+ 46 -66.65387 1.00000 -66.65387 1.00000
+ 47 -66.65380 1.00000 -66.65380 1.00000
+ 48 -34.03164 1.00000 -34.03164 1.00000
+ 49 -34.02702 1.00000 -34.02702 1.00000
+ 50 -34.01860 1.00000 -34.01860 1.00000
+ 51 -34.01837 1.00000 -34.01837 1.00000
+ 52 -34.01811 1.00000 -34.01811 1.00000
+ 53 -34.01406 1.00000 -34.01406 1.00000
+ 54 -33.93945 1.00000 -33.93945 1.00000
+ 55 -33.93682 1.00000 -33.93682 1.00000
+ 56 -33.93397 1.00000 -33.93397 1.00000
+ 57 -33.93356 1.00000 -33.93356 1.00000
+ 58 -33.92919 1.00000 -33.92919 1.00000
+ 59 -33.92780 1.00000 -33.92780 1.00000
+ 60 -33.92685 1.00000 -33.92685 1.00000
+ 61 -33.92515 1.00000 -33.92515 1.00000
+ 62 -33.92445 1.00000 -33.92445 1.00000
+ 63 -33.92230 1.00000 -33.92230 1.00000
+ 64 -33.91981 1.00000 -33.91981 1.00000
+ 65 -33.91683 1.00000 -33.91683 1.00000
+ 66 -33.67803 1.00000 -33.67803 1.00000
+ 67 -33.67170 1.00000 -33.67170 1.00000
+ 68 -33.66916 1.00000 -33.66916 1.00000
+ 69 -33.66914 1.00000 -33.66914 1.00000
+ 70 -33.66382 1.00000 -33.66382 1.00000
+ 71 -33.66182 1.00000 -33.66182 1.00000
+ 72 -33.65885 1.00000 -33.65885 1.00000
+ 73 -33.65749 1.00000 -33.65749 1.00000
+ 74 -33.65671 1.00000 -33.65671 1.00000
+ 75 -33.64940 1.00000 -33.64940 1.00000
+ 76 -33.64888 1.00000 -33.64888 1.00000
+ 77 -33.64796 1.00000 -33.64796 1.00000
+ 78 -33.64780 1.00000 -33.64780 1.00000
+ 79 -33.64752 1.00000 -33.64752 1.00000
+ 80 -33.64295 1.00000 -33.64295 1.00000
+ 81 -33.64092 1.00000 -33.64092 1.00000
+ 82 -33.63933 1.00000 -33.63933 1.00000
+ 83 -33.63718 1.00000 -33.63718 1.00000
+ 84 -33.63680 1.00000 -33.63680 1.00000
+ 85 -33.63305 1.00000 -33.63305 1.00000
+ 86 -33.63272 1.00000 -33.63272 1.00000
+ 87 -33.63263 1.00000 -33.63263 1.00000
+ 88 -33.63202 1.00000 -33.63202 1.00000
+ 89 -33.62640 1.00000 -33.62640 1.00000
+ 90 -33.62620 1.00000 -33.62620 1.00000
+ 91 -33.62594 1.00000 -33.62594 1.00000
+ 92 -33.62463 1.00000 -33.62463 1.00000
+ 93 -33.62239 1.00000 -33.62239 1.00000
+ 94 -33.62183 1.00000 -33.62183 1.00000
+ 95 -33.61967 1.00000 -33.61967 1.00000
+ 96 -33.61901 1.00000 -33.61901 1.00000
+ 97 -33.61870 1.00000 -33.61870 1.00000
+ 98 -33.61810 1.00000 -33.61810 1.00000
+ 99 -33.61772 1.00000 -33.61772 1.00000
+ 100 -33.61652 1.00000 -33.61652 1.00000
+ 101 -33.61530 1.00000 -33.61530 1.00000
+ 102 -33.61529 1.00000 -33.61529 1.00000
+ 103 -33.61319 1.00000 -33.61319 1.00000
+ 104 -33.61239 1.00000 -33.61239 1.00000
+ 105 -33.61061 1.00000 -33.61061 1.00000
+ 106 -33.60965 1.00000 -33.60965 1.00000
+ 107 -33.60943 1.00000 -33.60943 1.00000
+ 108 -33.60861 1.00000 -33.60861 1.00000
+ 109 -33.60768 1.00000 -33.60768 1.00000
+ 110 -33.60616 1.00000 -33.60616 1.00000
+ 111 -33.60543 1.00000 -33.60543 1.00000
+ 112 -33.60511 1.00000 -33.60511 1.00000
+ 113 -33.60504 1.00000 -33.60504 1.00000
+ 114 -33.60397 1.00000 -33.60397 1.00000
+ 115 -33.60359 1.00000 -33.60359 1.00000
+ 116 -33.60136 1.00000 -33.60136 1.00000
+ 117 -33.60108 1.00000 -33.60108 1.00000
+ 118 -33.59731 1.00000 -33.59731 1.00000
+ 119 -33.59485 1.00000 -33.59485 1.00000
+ 120 -33.59096 1.00000 -33.59096 1.00000
+ 121 -33.59084 1.00000 -33.59084 1.00000
+ 122 -33.59065 1.00000 -33.59065 1.00000
+ 123 -33.58730 1.00000 -33.58730 1.00000
+ 124 -33.58467 1.00000 -33.58467 1.00000
+ 125 -33.58455 1.00000 -33.58455 1.00000
+ 126 -33.58415 1.00000 -33.58415 1.00000
+ 127 -33.58338 1.00000 -33.58338 1.00000
+ 128 -33.58081 1.00000 -33.58081 1.00000
+ 129 -33.57892 1.00000 -33.57892 1.00000
+ 130 -33.57725 1.00000 -33.57725 1.00000
+ 131 -33.57646 1.00000 -33.57646 1.00000
+ 132 -33.57484 1.00000 -33.57484 1.00000
+ 133 -33.57303 1.00000 -33.57303 1.00000
+ 134 -33.56485 1.00000 -33.56485 1.00000
+ 135 -33.56293 1.00000 -33.56293 1.00000
+ 136 -33.55649 1.00000 -33.55649 1.00000
+ 137 -33.55222 1.00000 -33.55222 1.00000
+ 138 -33.51871 1.00000 -33.51871 1.00000
+ 139 -33.51804 1.00000 -33.51804 1.00000
+ 140 -33.51772 1.00000 -33.51772 1.00000
+ 141 -33.51685 1.00000 -33.51685 1.00000
+ 142 -33.51431 1.00000 -33.51431 1.00000
+ 143 -33.51369 1.00000 -33.51369 1.00000
+ 144 -33.51259 1.00000 -33.51259 1.00000
+ 145 -33.51236 1.00000 -33.51236 1.00000
+ 146 -33.50742 1.00000 -33.50742 1.00000
+ 147 -33.50680 1.00000 -33.50680 1.00000
+ 148 -33.50640 1.00000 -33.50640 1.00000
+ 149 -33.50610 1.00000 -33.50610 1.00000
+ 150 -33.49676 1.00000 -33.49676 1.00000
+ 151 -33.49587 1.00000 -33.49587 1.00000
+ 152 -33.49526 1.00000 -33.49526 1.00000
+ 153 -33.49452 1.00000 -33.49452 1.00000
+ 154 -33.49175 1.00000 -33.49175 1.00000
+ 155 -33.49151 1.00000 -33.49151 1.00000
+ 156 -33.48934 1.00000 -33.48934 1.00000
+ 157 -33.48930 1.00000 -33.48930 1.00000
+ 158 -33.48812 1.00000 -33.48812 1.00000
+ 159 -33.48797 1.00000 -33.48797 1.00000
+ 160 -33.48689 1.00000 -33.48689 1.00000
+ 161 -33.48680 1.00000 -33.48680 1.00000
+ 162 -33.48628 1.00000 -33.48628 1.00000
+ 163 -33.48608 1.00000 -33.48608 1.00000
+ 164 -33.48575 1.00000 -33.48575 1.00000
+ 165 -33.48532 1.00000 -33.48532 1.00000
+ 166 -33.48036 1.00000 -33.48036 1.00000
+ 167 -33.47949 1.00000 -33.47949 1.00000
+ 168 -33.46308 1.00000 -33.46308 1.00000
+ 169 -33.46163 1.00000 -33.46163 1.00000
+ 170 -33.45979 1.00000 -33.45979 1.00000
+ 171 -33.45941 1.00000 -33.45941 1.00000
+ 172 -33.45126 1.00000 -33.45126 1.00000
+ 173 -33.45032 1.00000 -33.45032 1.00000
+ 174 -33.42388 1.00000 -33.42388 1.00000
+ 175 -33.42098 1.00000 -33.42098 1.00000
+ 176 -33.40958 1.00000 -33.40958 1.00000
+ 177 -33.40817 1.00000 -33.40817 1.00000
+ 178 -33.40620 1.00000 -33.40620 1.00000
+ 179 -33.40590 1.00000 -33.40590 1.00000
+ 180 -33.40534 1.00000 -33.40534 1.00000
+ 181 -33.40393 1.00000 -33.40393 1.00000
+ 182 -33.40375 1.00000 -33.40375 1.00000
+ 183 -33.40269 1.00000 -33.40269 1.00000
+ 184 -33.39556 1.00000 -33.39556 1.00000
+ 185 -33.39531 1.00000 -33.39531 1.00000
+ 186 -33.39174 1.00000 -33.39174 1.00000
+ 187 -33.39149 1.00000 -33.39149 1.00000
+ 188 -33.38684 1.00000 -33.38684 1.00000
+ 189 -33.38660 1.00000 -33.38660 1.00000
+ 190 -33.38253 1.00000 -33.38253 1.00000
+ 191 -33.38221 1.00000 -33.38221 1.00000
+ 192 -14.46118 1.00000 -14.46118 1.00000
+ 193 -14.03239 1.00000 -14.03239 1.00000
+ 194 -13.97841 1.00000 -13.97841 1.00000
+ 195 -13.97545 1.00000 -13.97545 1.00000
+ 196 -13.96849 1.00000 -13.96849 1.00000
+ 197 -13.91103 1.00000 -13.91103 1.00000
+ 198 -13.87742 1.00000 -13.87742 1.00000
+ 199 -13.87352 1.00000 -13.87352 1.00000
+ 200 -13.84256 1.00000 -13.84256 1.00000
+ 201 -13.80458 1.00000 -13.80458 1.00000
+ 202 -13.79614 1.00000 -13.79614 1.00000
+ 203 -13.76571 1.00000 -13.76571 1.00000
+ 204 -13.72044 1.00000 -13.72044 1.00000
+ 205 -13.67860 1.00000 -13.67860 1.00000
+ 206 -13.64511 1.00000 -13.64511 1.00000
+ 207 -13.60692 1.00000 -13.60692 1.00000
+ 208 -13.57320 1.00000 -13.57320 1.00000
+ 209 -13.56460 1.00000 -13.56460 1.00000
+ 210 -13.51599 1.00000 -13.51599 1.00000
+ 211 -13.51530 1.00000 -13.51530 1.00000
+ 212 -13.49011 1.00000 -13.49011 1.00000
+ 213 -13.47806 1.00000 -13.47806 1.00000
+ 214 -13.44935 1.00000 -13.44935 1.00000
+ 215 -13.44630 1.00000 -13.44630 1.00000
+ 216 -13.44455 1.00000 -13.44455 1.00000
+ 217 -13.42834 1.00000 -13.42834 1.00000
+ 218 -13.42738 1.00000 -13.42738 1.00000
+ 219 -13.42285 1.00000 -13.42285 1.00000
+ 220 -13.41182 1.00000 -13.41182 1.00000
+ 221 -13.35003 1.00000 -13.35003 1.00000
+ 222 -13.34812 1.00000 -13.34812 1.00000
+ 223 -13.32036 1.00000 -13.32036 1.00000
+ 224 -13.31962 1.00000 -13.31962 1.00000
+ 225 -13.30269 1.00000 -13.30269 1.00000
+ 226 -13.29952 1.00000 -13.29952 1.00000
+ 227 -13.29179 1.00000 -13.29179 1.00000
+ 228 -13.26288 1.00000 -13.26288 1.00000
+ 229 -13.25616 1.00000 -13.25616 1.00000
+ 230 -13.24124 1.00000 -13.24124 1.00000
+ 231 -13.23994 1.00000 -13.23994 1.00000
+ 232 -13.23568 1.00000 -13.23568 1.00000
+ 233 -13.22828 1.00000 -13.22828 1.00000
+ 234 -13.22385 1.00000 -13.22385 1.00000
+ 235 -13.18887 1.00000 -13.18887 1.00000
+ 236 -13.17082 1.00000 -13.17082 1.00000
+ 237 -13.14979 1.00000 -13.14979 1.00000
+ 238 -13.11860 1.00000 -13.11860 1.00000
+ 239 0.35400 1.00000 0.35400 1.00000
+ 240 0.36285 1.00000 0.36285 1.00000
+ 241 0.36448 1.00000 0.36448 1.00000
+ 242 0.38142 1.00000 0.38142 1.00000
+ 243 0.81836 1.00000 0.81836 1.00000
+ 244 0.82117 1.00000 0.82117 1.00000
+ 245 0.82381 1.00000 0.82381 1.00000
+ 246 1.11790 1.00000 1.11790 1.00000
+ 247 1.18644 1.00000 1.18644 1.00000
+ 248 1.20078 1.00000 1.20078 1.00000
+ 249 1.29148 1.00000 1.29148 1.00000
+ 250 1.30992 1.00000 1.30992 1.00000
+ 251 1.31681 1.00000 1.31681 1.00000
+ 252 1.39658 1.00000 1.39658 1.00000
+ 253 1.43266 1.00000 1.43266 1.00000
+ 254 1.43512 1.00000 1.43512 1.00000
+ 255 1.48457 1.00000 1.48457 1.00000
+ 256 1.50145 1.00000 1.50145 1.00000
+ 257 1.50364 1.00000 1.50364 1.00000
+ 258 1.52522 1.00000 1.52522 1.00000
+ 259 1.54022 1.00000 1.54022 1.00000
+ 260 1.54408 1.00000 1.54408 1.00000
+ 261 1.54765 1.00000 1.54765 1.00000
+ 262 1.54800 1.00000 1.54800 1.00000
+ 263 1.59001 1.00000 1.59001 1.00000
+ 264 1.59302 1.00000 1.59302 1.00000
+ 265 1.65530 1.00000 1.65530 1.00000
+ 266 1.66490 1.00000 1.66490 1.00000
+ 267 1.67309 1.00000 1.67309 1.00000
+ 268 1.71260 1.00000 1.71260 1.00000
+ 269 1.72340 1.00000 1.72340 1.00000
+ 270 1.79478 1.00000 1.79478 1.00000
+ 271 1.81917 1.00000 1.81917 1.00000
+ 272 1.92650 1.00000 1.92650 1.00000
+ 273 1.99107 1.00000 1.99107 1.00000
+ 274 1.99684 1.00000 1.99684 1.00000
+ 275 2.06898 1.00000 2.06898 1.00000
+ 276 2.07955 1.00000 2.07955 1.00000
+ 277 2.11294 1.00000 2.11294 1.00000
+ 278 2.16889 1.00000 2.16889 1.00000
+ 279 2.26826 1.00000 2.26826 1.00000
+ 280 2.30879 1.00000 2.30879 1.00000
+ 281 2.37779 1.00000 2.37779 1.00000
+ 282 2.40386 1.00000 2.40386 1.00000
+ 283 2.42316 1.00000 2.42316 1.00000
+ 284 2.42359 1.00000 2.42359 1.00000
+ 285 2.48489 1.00000 2.48489 1.00000
+ 286 2.48996 1.00000 2.48996 1.00000
+ 287 2.49379 1.00000 2.49379 1.00000
+ 288 2.59181 1.00000 2.59181 1.00000
+ 289 2.60557 1.00000 2.60557 1.00000
+ 290 2.66449 1.00000 2.66449 1.00000
+ 291 2.70481 1.00000 2.70481 1.00000
+ 292 2.73438 1.00000 2.73438 1.00000
+ 293 2.75311 1.00000 2.75311 1.00000
+ 294 2.75373 1.00000 2.75373 1.00000
+ 295 2.89986 1.00000 2.89986 1.00000
+ 296 2.93646 1.00000 2.93646 1.00000
+ 297 2.95072 1.00000 2.95072 1.00000
+ 298 3.07657 1.00000 3.07657 1.00000
+ 299 3.17339 1.00000 3.17339 1.00000
+ 300 3.20932 1.00000 3.20932 1.00000
+ 301 3.27335 1.00000 3.27335 1.00000
+ 302 3.27538 1.00000 3.27538 1.00000
+ 303 3.30867 1.00000 3.30867 1.00000
+ 304 3.31169 1.00000 3.31169 1.00000
+ 305 3.42788 1.00000 3.42788 1.00000
+ 306 3.51912 1.00000 3.51912 1.00000
+ 307 3.57030 1.00000 3.57030 1.00000
+ 308 3.62672 1.00000 3.62672 1.00000
+ 309 3.63294 1.00000 3.63294 1.00000
+ 310 3.96955 1.00000 3.96955 1.00000
+ 311 4.01010 1.00000 4.01010 1.00000
+ 312 4.01505 1.00000 4.01505 1.00000
+ 313 4.02582 1.00000 4.02582 1.00000
+ 314 4.05255 1.00000 4.05255 1.00000
+ 315 4.05331 1.00000 4.05331 1.00000
+ 316 4.06036 1.00000 4.06036 1.00000
+ 317 4.06832 1.00000 4.06832 1.00000
+ 318 4.06900 1.00000 4.06900 1.00000
+ 319 4.10215 1.00000 4.10215 1.00000
+ 320 4.11375 1.00000 4.11375 1.00000
+ 321 4.16965 1.00000 4.16965 1.00000
+ 322 4.17854 1.00000 4.17854 1.00000
+ 323 4.18194 1.00000 4.18194 1.00000
+ 324 4.22908 1.00000 4.22908 1.00000
+ 325 4.23975 1.00000 4.23975 1.00000
+ 326 4.25130 1.00000 4.25130 1.00000
+ 327 4.27515 1.00000 4.27515 1.00000
+ 328 4.28106 1.00000 4.28106 1.00000
+ 329 4.28596 1.00000 4.28596 1.00000
+ 330 4.30027 1.00000 4.30027 1.00000
+ 331 4.30218 1.00000 4.30218 1.00000
+ 332 4.30704 1.00000 4.30704 1.00000
+ 333 4.32346 1.00000 4.32346 1.00000
+ 334 4.32388 1.00000 4.32388 1.00000
+ 335 4.33021 1.00000 4.33021 1.00000
+ 336 4.34688 1.00000 4.34688 1.00000
+ 337 4.36768 1.00000 4.36768 1.00000
+ 338 4.40854 1.00000 4.40854 1.00000
+ 339 4.41982 1.00000 4.41982 1.00000
+ 340 4.44752 1.00000 4.44752 1.00000
+ 341 4.45205 1.00000 4.45205 1.00000
+ 342 4.48564 1.00000 4.48564 1.00000
+ 343 4.49989 1.00000 4.49989 1.00000
+ 344 4.55094 1.00000 4.55094 1.00000
+ 345 4.56748 1.00000 4.56748 1.00000
+ 346 4.57069 1.00000 4.57069 1.00000
+ 347 4.58328 1.00000 4.58328 1.00000
+ 348 4.60172 1.00000 4.60172 1.00000
+ 349 4.60656 1.00000 4.60656 1.00000
+ 350 4.63922 1.00000 4.63922 1.00000
+ 351 4.64887 1.00000 4.64887 1.00000
+ 352 4.65432 1.00000 4.65432 1.00000
+ 353 4.67064 1.00000 4.67064 1.00000
+ 354 4.67627 1.00000 4.67627 1.00000
+ 355 4.69324 1.00000 4.69324 1.00000
+ 356 4.74642 1.00000 4.74642 1.00000
+ 357 4.75444 1.00000 4.75444 1.00000
+ 358 4.79556 1.00000 4.79556 1.00000
+ 359 4.81628 1.00000 4.81628 1.00000
+ 360 4.83808 1.00000 4.83808 1.00000
+ 361 4.83905 1.00000 4.83905 1.00000
+ 362 4.83924 1.00000 4.83924 1.00000
+ 363 4.84868 1.00000 4.84868 1.00000
+ 364 4.85820 1.00000 4.85820 1.00000
+ 365 4.87098 1.00000 4.87098 1.00000
+ 366 4.95551 1.00000 4.95551 1.00000
+ 367 4.97466 1.00000 4.97466 1.00000
+ 368 5.00229 1.00000 5.00229 1.00000
+ 369 5.07172 1.00000 5.07172 1.00000
+ 370 5.08059 1.00000 5.08059 1.00000
+ 371 5.11554 1.00000 5.11554 1.00000
+ 372 5.12330 1.00000 5.12330 1.00000
+ 373 5.17620 1.00000 5.17620 1.00000
+ 374 5.17800 1.00000 5.17800 1.00000
+ 375 5.24478 1.00000 5.24478 1.00000
+ 376 5.32607 1.00000 5.32607 1.00000
+ 377 5.33615 1.00000 5.33615 1.00000
+ 378 5.33725 1.00000 5.33725 1.00000
+ 379 5.37552 1.00000 5.37552 1.00000
+ 380 7.68267 0.00002 7.68267 0.00002
+ 381 9.49716 0.00000 9.49716 0.00000
+ 382 11.44029 0.00000 11.44029 0.00000
+ 383 11.76797 0.00000 11.76797 0.00000
+ 384 11.84120 0.00000 11.84120 0.00000
+ 385 11.91027 0.00000 11.91027 0.00000
+ 386 12.30219 0.00000 12.30219 0.00000
+ 387 12.42457 0.00000 12.42457 0.00000
+ 388 12.44398 0.00000 12.44398 0.00000
+ 389 12.47698 0.00000 12.47698 0.00000
+ 390 12.54483 0.00000 12.54483 0.00000
+ 391 12.56343 0.00000 12.56343 0.00000
+ 392 12.56863 0.00000 12.56863 0.00000
+ 393 12.60454 0.00000 12.60454 0.00000
+ 394 12.92729 0.00000 12.92729 0.00000
+ 395 13.12784 0.00000 13.12784 0.00000
+ 396 13.17125 0.00000 13.17125 0.00000
+ 397 13.21542 0.00000 13.21542 0.00000
+ 398 13.47356 0.00000 13.47356 0.00000
+ 399 13.62568 0.00000 13.62568 0.00000
+ 400 13.87749 0.00000 13.87749 0.00000
+ 401 13.93761 0.00000 13.93761 0.00000
+ 402 14.02281 0.00000 14.02281 0.00000
+ 403 14.07214 0.00000 14.07214 0.00000
+ 404 14.12210 0.00000 14.12210 0.00000
+ 405 14.15489 0.00000 14.15489 0.00000
+ 406 14.20698 0.00000 14.20698 0.00000
+ 407 14.31189 0.00000 14.31189 0.00000
+ 408 14.49560 0.00000 14.49560 0.00000
+ 409 14.49984 0.00000 14.49984 0.00000
+ 410 14.50911 0.00000 14.50911 0.00000
+ 411 14.52331 0.00000 14.52331 0.00000
+ 412 14.72918 0.00000 14.72918 0.00000
+ 413 14.79210 0.00000 14.79210 0.00000
+ 414 14.79885 0.00000 14.79885 0.00000
+ 415 14.80648 0.00000 14.80648 0.00000
+ 416 14.93478 0.00000 14.93478 0.00000
+ 417 14.96658 0.00000 14.96658 0.00000
+ 418 14.99276 0.00000 14.99276 0.00000
+ 419 15.20089 0.00000 15.20089 0.00000
+ 420 15.24372 0.00000 15.24372 0.00000
+ 421 15.26731 0.00000 15.26731 0.00000
+ 422 15.31539 0.00000 15.31539 0.00000
+ 423 15.36154 0.00000 15.36154 0.00000
+ 424 15.41612 0.00000 15.41612 0.00000
+ 425 15.43735 0.00000 15.43735 0.00000
+ 426 15.49198 0.00000 15.49198 0.00000
+ 427 15.54573 0.00000 15.54573 0.00000
+ 428 15.60174 0.00000 15.60174 0.00000
+ 429 15.70256 0.00000 15.70256 0.00000
+ 430 15.77740 0.00000 15.77740 0.00000
+ 431 15.87693 0.00000 15.87693 0.00000
+ 432 15.91474 0.00000 15.91474 0.00000
+ 433 16.01157 0.00000 16.01157 0.00000
+ 434 16.23262 0.00000 16.23262 0.00000
+ 435 16.31379 0.00000 16.31379 0.00000
+ 436 16.31481 0.00000 16.31481 0.00000
+ 437 16.39695 0.00000 16.39695 0.00000
+ 438 16.39869 0.00000 16.39869 0.00000
+ 439 16.47065 0.00000 16.47065 0.00000
+ 440 16.50664 0.00000 16.50664 0.00000
+ 441 16.56218 0.00000 16.56218 0.00000
+ 442 16.65572 0.00000 16.65572 0.00000
+ 443 16.67369 0.00000 16.67369 0.00000
+ 444 16.68844 0.00000 16.68844 0.00000
+ 445 16.76264 0.00000 16.76264 0.00000
+ 446 16.79494 0.00000 16.79494 0.00000
+ 447 16.87875 0.00000 16.87875 0.00000
+ 448 16.93586 0.00000 16.93586 0.00000
+ 449 16.98550 0.00000 16.98550 0.00000
+ 450 17.02505 0.00000 17.02505 0.00000
+ 451 17.06524 0.00000 17.06524 0.00000
+ 452 17.10639 0.00000 17.10639 0.00000
+ 453 17.12853 0.00000 17.12853 0.00000
+ 454 17.15824 0.00000 17.15824 0.00000
+ 455 17.18065 0.00000 17.18065 0.00000
+ 456 17.19845 0.00000 17.19845 0.00000
+ 457 17.21837 0.00000 17.21837 0.00000
+ 458 17.28996 0.00000 17.28996 0.00000
+ 459 17.35844 0.00000 17.35844 0.00000
+
+Fermi level: 6.59681
+
+Gap: 2.307 eV
+Transition (v -> c):
+ (s=0, k=0, n=379, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=380, [0.00, 0.00, 0.00])
+No difference between direct/indirect transitions
+
+Forces in eV/Ang:
+ 0 Mg -0.00086 -0.00495 -0.03048
+ 1 Mg 0.01358 0.02022 -0.01423
+ 2 Mg -0.00593 0.00567 -0.00454
+ 3 Mg 0.00233 -0.00604 -0.01306
+ 4 Mg -0.01358 -0.02022 0.01423
+ 5 Mg 0.01275 0.01224 0.01722
+ 6 Mg 0.00086 0.00495 0.03048
+ 7 Mg 0.01001 0.01187 -0.00081
+ 8 Mg -0.00478 -0.01090 -0.02161
+ 9 Mg -0.00233 0.00604 0.01306
+ 10 Mg -0.00185 0.00751 0.00751
+ 11 Mg 0.00593 -0.00567 0.00454
+ 12 Mg 0.01211 -0.00515 -0.00445
+ 13 Mg -0.00524 -0.00870 -0.00360
+ 14 Mg -0.00947 0.02973 -0.00804
+ 15 Mg 0.01551 -0.00145 0.00986
+ 16 Mg 0.00868 -0.00871 -0.00951
+ 17 Mg 0.02356 0.00878 0.01795
+ 18 Mg 0.00881 -0.01150 0.01243
+ 19 Mg -0.00078 0.00394 -0.01799
+ 20 Mg 0.00230 0.00932 0.00702
+ 21 Mg 0.00823 -0.01335 -0.00568
+ 22 Mg 0.00844 0.00863 -0.00689
+ 23 Mg 0.00223 -0.00629 0.00658
+ 24 Mg 0.00350 0.01278 0.01025
+ 25 Mg 0.00543 0.01566 -0.00186
+ 26 Mg 0.02370 -0.01392 -0.00635
+ 27 Mg 0.00078 -0.00394 0.01799
+ 28 Mg -0.00881 0.01150 -0.01243
+ 29 Mg -0.00868 0.00871 0.00951
+ 30 Mg -0.01551 0.00145 -0.00986
+ 31 Mg 0.00947 -0.02973 0.00804
+ 32 Mg 0.01044 0.00820 0.00601
+ 33 Mg -0.00543 -0.01566 0.00186
+ 34 Mg -0.00350 -0.01278 -0.01025
+ 35 Mg -0.00844 -0.00863 0.00689
+ 36 Mg -0.00823 0.01335 0.00568
+ 37 Mg -0.00230 -0.00932 -0.00702
+ 38 Mg 0.00478 0.01090 0.02161
+ 39 Mg -0.01001 -0.01187 0.00081
+ 40 Mg -0.02370 0.01392 0.00635
+ 41 Mg -0.01275 -0.01224 -0.01722
+ 42 Mg 0.00524 0.00870 0.00360
+ 43 Mg -0.01211 0.00515 0.00445
+ 44 Mg -0.01044 -0.00820 -0.00601
+ 45 Mg 0.00185 -0.00751 -0.00751
+ 46 Mg -0.02356 -0.00878 -0.01795
+ 47 Mg -0.00223 0.00629 -0.00658
+ 48 O -0.00768 -0.00067 0.01966
+ 49 O 0.01389 -0.00318 0.00479
+ 50 O -0.00534 -0.00079 0.01053
+ 51 O -0.01238 -0.00447 0.01119
+ 52 O 0.00762 0.00129 -0.00421
+ 53 O 0.00000 -0.00000 0.00000
+ 54 O 0.02258 -0.01673 -0.01548
+ 55 O 0.01238 0.00447 -0.01119
+ 56 O -0.01790 -0.00823 0.00933
+ 57 O 0.02278 0.00385 -0.01257
+ 58 O 0.00000 0.00000 0.00000
+ 59 O 0.01986 0.02391 -0.00795
+ 60 O -0.01389 0.00318 -0.00479
+ 61 O -0.01876 0.00203 0.01090
+ 62 O -0.00000 -0.00000 -0.00000
+ 63 O 0.00768 0.00067 -0.01966
+ 64 O -0.04125 -0.00697 0.02277
+ 65 O -0.01986 -0.02391 0.00795
+ 66 O -0.00781 0.00283 -0.01328
+ 67 O 0.00250 -0.00119 0.00936
+ 68 O 0.00534 0.00079 -0.01053
+ 69 O -0.00469 -0.00079 0.00259
+ 70 O -0.02258 0.01673 0.01548
+ 71 O 0.00443 0.01616 0.01298
+ 72 O -0.00680 0.00046 -0.00699
+ 73 O -0.00762 -0.00129 0.00421
+ 74 O -0.02029 -0.00405 -0.00422
+ 75 O -0.00000 0.00000 -0.00000
+ 76 O -0.01659 -0.00043 0.00480
+ 77 O 0.00680 -0.00046 0.00699
+ 78 O -0.00443 -0.01616 -0.01298
+ 79 O -0.02278 -0.00385 0.01257
+ 80 O -0.01159 -0.00208 -0.00118
+ 81 O 0.00000 0.00000 0.00000
+ 82 O 0.00217 0.00590 -0.01365
+ 83 O -0.00250 0.00119 -0.00936
+ 84 O 0.00781 -0.00283 0.01328
+ 85 O 0.00000 -0.00000 0.00000
+ 86 O 0.04125 0.00697 -0.02277
+ 87 O -0.00217 -0.00590 0.01365
+ 88 O 0.01876 -0.00203 -0.01090
+ 89 O 0.00000 0.00000 0.00000
+ 90 O 0.00469 0.00079 -0.00259
+ 91 O 0.01659 0.00043 -0.00480
+ 92 O 0.01790 0.00823 -0.00933
+ 93 O 0.02029 0.00405 0.00422
+ 94 O 0.01159 0.00208 0.00118
+
+Writing to relaxed.gpw.gz (mode='')
+
+Timing: incl. excl.
+-------------------------------------------------------------------
+Density initialized from wave functions: 6.858 6.764 0.7% |
+ Symmetrize density: 0.094 0.094 0.0% |
+Forces: 42.997 42.997 4.7% |-|
+Hamiltonian: 16.129 0.031 0.0% |
+ Atomic: 9.126 1.095 0.1% |
+ XC Correction: 8.031 8.031 0.9% |
+ Calculate atomic Hamiltonians: 5.375 5.375 0.6% |
+ Communicate: 0.003 0.003 0.0% |
+ Initialize Hamiltonian: 0.000 0.000 0.0% |
+ Poisson: 0.008 0.008 0.0% |
+ XC 3D grid: 1.586 1.586 0.2% |
+LCAO initialization: 10.747 0.055 0.0% |
+ LCAO eigensolver: 1.352 0.002 0.0% |
+ Calculate projections: 0.015 0.015 0.0% |
+ DenseAtomicCorrection: 0.010 0.010 0.0% |
+ Distribute overlap matrix: 0.049 0.049 0.0% |
+ Orbital Layouts: 0.180 0.180 0.0% |
+ Potential matrix: 1.095 1.095 0.1% |
+ LCAO to grid: 8.805 8.805 1.0% |
+ Set positions (LCAO WFS): 0.536 0.085 0.0% |
+ Basic WFS set positions: 0.004 0.004 0.0% |
+ Basis functions set positions: 0.000 0.000 0.0% |
+ P tci: 0.201 0.201 0.0% |
+ ST tci: 0.112 0.112 0.0% |
+ mktci: 0.134 0.134 0.0% |
+PWDescriptor: 0.359 0.359 0.0% |
+Redistribute: 0.063 0.063 0.0% |
+SCF-cycle: 819.497 0.335 0.0% |
+ Davidson: 595.140 129.285 14.2% |-----|
+ Apply H: 27.129 26.447 2.9% ||
+ HMM T: 0.683 0.683 0.1% |
+ Subspace diag: 75.995 0.071 0.0% |
+ calc_h_matrix: 40.021 13.262 1.5% ||
+ Apply H: 26.759 26.051 2.9% ||
+ HMM T: 0.707 0.707 0.1% |
+ diagonalize: 18.920 18.920 2.1% ||
+ rotate_psi: 16.983 16.983 1.9% ||
+ calc. matrices: 131.920 78.871 8.7% |--|
+ Apply H: 53.048 51.682 5.7% |-|
+ HMM T: 1.366 1.366 0.1% |
+ diagonalize: 194.173 194.173 21.3% |--------|
+ rotate_psi: 36.638 36.638 4.0% |-|
+ Density: 68.228 0.004 0.0% |
+ Atomic density matrices: 1.426 1.426 0.2% |
+ Mix: 53.336 53.336 5.8% |-|
+ Multipole moments: 0.058 0.058 0.0% |
+ Pseudo density: 13.404 12.460 1.4% ||
+ Symmetrize density: 0.945 0.945 0.1% |
+ Hamiltonian: 151.272 0.278 0.0% |
+ Atomic: 85.646 8.642 0.9% |
+ XC Correction: 77.005 77.005 8.4% |--|
+ Calculate atomic Hamiltonians: 50.838 50.838 5.6% |-|
+ Communicate: 0.021 0.021 0.0% |
+ Poisson: 0.070 0.070 0.0% |
+ XC 3D grid: 14.418 14.418 1.6% ||
+ Orthonormalize: 4.521 0.011 0.0% |
+ calc_s_matrix: 0.754 0.754 0.1% |
+ inverse-cholesky: 0.292 0.292 0.0% |
+ projections: 2.530 2.530 0.3% |
+ rotate_psi_s: 0.934 0.934 0.1% |
+Set symmetry: 0.001 0.001 0.0% |
+Other: 15.108 15.108 1.7% ||
+-------------------------------------------------------------------
+Total: 911.759 100.0%
+
+Memory usage: 534.80 MiB
+Date: Mon Jun 22 20:43:26 2026
diff --git a/tests/data/gpaw_mgo_test/v_O_+2/relax.py b/tests/data/gpaw_mgo_test/v_O_+2/relax.py
new file mode 100644
index 000000000..e5f6f5114
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_O_+2/relax.py
@@ -0,0 +1,32 @@
+from ase.io import read
+from ase.optimize import BFGS
+from gpaw import GPAW, PW
+
+# Read structure
+atoms = read("structure.cif")
+
+# Setup calculator
+calc = GPAW(
+ mode=PW(ecut=250),
+ xc="PBE",
+ kpts={"size": (1, 1, 1), "gamma": True},
+ txt="gpaw_output.txt",
+ convergence={},
+ charge=2,
+ spinpol=True,
+)
+
+atoms.calc = calc
+
+print("Starting calculation...")
+energy = atoms.get_potential_energy()
+print(f"Initial Energy: {energy} eV")
+
+# Relaxation
+dyn = BFGS(atoms, trajectory="relax.traj")
+dyn.run(fmax=0.05)
+
+# Save the final state
+calc.write("relaxed.gpw.gz")
+
+print(f"Final Energy: {atoms.get_potential_energy()} eV")
diff --git a/tests/data/gpaw_mgo_test/v_O_+2/relax.traj b/tests/data/gpaw_mgo_test/v_O_+2/relax.traj
new file mode 100644
index 000000000..f6ca50aae
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_O_+2/relax.traj differ
diff --git a/tests/data/gpaw_mgo_test/v_O_+2/relaxed.gpw.gz b/tests/data/gpaw_mgo_test/v_O_+2/relaxed.gpw.gz
new file mode 100644
index 000000000..e2d867993
Binary files /dev/null and b/tests/data/gpaw_mgo_test/v_O_+2/relaxed.gpw.gz differ
diff --git a/tests/data/gpaw_mgo_test/v_O_+2/structure.cif b/tests/data/gpaw_mgo_test/v_O_+2/structure.cif
new file mode 100644
index 000000000..6152be5cf
--- /dev/null
+++ b/tests/data/gpaw_mgo_test/v_O_+2/structure.cif
@@ -0,0 +1,121 @@
+# generated using pymatgen
+data_Mg48O47
+_symmetry_space_group_name_H-M 'P 1'
+_cell_length_a 10.31235182
+_cell_length_b 10.31235182
+_cell_length_c 10.31235182
+_cell_angle_alpha 99.59406823
+_cell_angle_beta 120.00000000
+_cell_angle_gamma 99.59406823
+_symmetry_Int_Tables_number 1
+_chemical_formula_structural Mg48O47
+_chemical_formula_sum 'Mg48 O47'
+_cell_volume 895.42153200
+_cell_formula_units_Z 1
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+ 1 'x, y, z'
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+ Mg Mg0 1 0.08333333 0.25000000 0.91666667 1.0
+ Mg Mg1 1 0.16666667 0.00000000 0.83333333 1.0
+ Mg Mg2 1 0.08333333 0.75000000 0.91666667 1.0
+ Mg Mg3 1 0.16666667 0.50000000 0.83333333 1.0
+ Mg Mg4 1 0.58333333 0.25000000 0.91666667 1.0
+ Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
+ Mg Mg6 1 0.66666667 0.00000000 0.83333333 1.0
+ Mg Mg7 1 0.33333333 0.00000000 0.66666667 1.0
+ Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
+ Mg Mg9 1 0.58333333 0.75000000 0.91666667 1.0
+ Mg Mg10 1 0.25000000 0.75000000 0.75000000 1.0
+ Mg Mg11 1 0.66666667 0.50000000 0.83333333 1.0
+ Mg Mg12 1 0.33333333 0.50000000 0.66666667 1.0
+ Mg Mg13 1 0.00000000 0.50000000 0.50000000 1.0
+ Mg Mg14 1 0.75000000 0.25000000 0.75000000 1.0
+ Mg Mg15 1 0.41666667 0.25000000 0.58333333 1.0
+ Mg Mg16 1 0.08333333 0.25000000 0.41666667 1.0
+ Mg Mg17 1 0.83333333 0.00000000 0.66666667 1.0
+ Mg Mg18 1 0.50000000 0.00000000 0.50000000 1.0
+ Mg Mg19 1 0.16666667 0.00000000 0.33333333 1.0
+ Mg Mg20 1 0.75000000 0.75000000 0.75000000 1.0
+ Mg Mg21 1 0.41666667 0.75000000 0.58333333 1.0
+ Mg Mg22 1 0.08333333 0.75000000 0.41666667 1.0
+ Mg Mg23 1 0.83333333 0.50000000 0.66666667 1.0
+ Mg Mg24 1 0.50000000 0.50000000 0.50000000 1.0
+ Mg Mg25 1 0.16666667 0.50000000 0.33333333 1.0
+ Mg Mg26 1 0.91666667 0.25000000 0.58333333 1.0
+ Mg Mg27 1 0.58333333 0.25000000 0.41666667 1.0
+ Mg Mg28 1 0.25000000 0.25000000 0.25000000 1.0
+ Mg Mg29 1 0.66666667 0.00000000 0.33333333 1.0
+ Mg Mg30 1 0.33333333 0.00000000 0.16666667 1.0
+ Mg Mg31 1 0.00000000 0.00000000 0.00000000 1.0
+ Mg Mg32 1 0.91666667 0.75000000 0.58333333 1.0
+ Mg Mg33 1 0.58333333 0.75000000 0.41666667 1.0
+ Mg Mg34 1 0.25000000 0.75000000 0.25000000 1.0
+ Mg Mg35 1 0.66666667 0.50000000 0.33333333 1.0
+ Mg Mg36 1 0.33333333 0.50000000 0.16666667 1.0
+ Mg Mg37 1 0.00000000 0.50000000 0.00000000 1.0
+ Mg Mg38 1 0.75000000 0.25000000 0.25000000 1.0
+ Mg Mg39 1 0.41666667 0.25000000 0.08333333 1.0
+ Mg Mg40 1 0.83333333 0.00000000 0.16666667 1.0
+ Mg Mg41 1 0.50000000 0.00000000 0.00000000 1.0
+ Mg Mg42 1 0.75000000 0.75000000 0.25000000 1.0
+ Mg Mg43 1 0.41666667 0.75000000 0.08333333 1.0
+ Mg Mg44 1 0.83333333 0.50000000 0.16666667 1.0
+ Mg Mg45 1 0.50000000 0.50000000 0.00000000 1.0
+ Mg Mg46 1 0.91666667 0.25000000 0.08333333 1.0
+ Mg Mg47 1 0.91666667 0.75000000 0.08333333 1.0
+ O O48 1 0.70833333 0.12500000 0.54166667 1.0
+ O O49 1 0.79166667 0.87500000 0.45833333 1.0
+ O O50 1 0.70833333 0.62500000 0.54166667 1.0
+ O O51 1 0.79166667 0.37500000 0.45833333 1.0
+ O O52 1 0.20833333 0.12500000 0.54166667 1.0
+ O O53 1 0.87500000 0.12500000 0.37500000 1.0
+ O O54 1 0.29166667 0.87500000 0.45833333 1.0
+ O O55 1 0.95833333 0.87500000 0.29166667 1.0
+ O O56 1 0.62500000 0.87500000 0.12500000 1.0
+ O O57 1 0.20833333 0.62500000 0.54166667 1.0
+ O O58 1 0.87500000 0.62500000 0.37500000 1.0
+ O O59 1 0.29166667 0.37500000 0.45833333 1.0
+ O O60 1 0.95833333 0.37500000 0.29166667 1.0
+ O O61 1 0.62500000 0.37500000 0.12500000 1.0
+ O O62 1 0.37500000 0.12500000 0.37500000 1.0
+ O O63 1 0.04166667 0.12500000 0.20833333 1.0
+ O O64 1 0.70833333 0.12500000 0.04166667 1.0
+ O O65 1 0.45833333 0.87500000 0.29166667 1.0
+ O O66 1 0.12500000 0.87500000 0.12500000 1.0
+ O O67 1 0.79166667 0.87500000 0.95833333 1.0
+ O O68 1 0.04166667 0.62500000 0.20833333 1.0
+ O O69 1 0.70833333 0.62500000 0.04166667 1.0
+ O O70 1 0.45833333 0.37500000 0.29166667 1.0
+ O O71 1 0.12500000 0.37500000 0.12500000 1.0
+ O O72 1 0.79166667 0.37500000 0.95833333 1.0
+ O O73 1 0.54166667 0.12500000 0.20833333 1.0
+ O O74 1 0.20833333 0.12500000 0.04166667 1.0
+ O O75 1 0.87500000 0.12500000 0.87500000 1.0
+ O O76 1 0.29166667 0.87500000 0.95833333 1.0
+ O O77 1 0.95833333 0.87500000 0.79166667 1.0
+ O O78 1 0.62500000 0.87500000 0.62500000 1.0
+ O O79 1 0.54166667 0.62500000 0.20833333 1.0
+ O O80 1 0.20833333 0.62500000 0.04166667 1.0
+ O O81 1 0.87500000 0.62500000 0.87500000 1.0
+ O O82 1 0.29166667 0.37500000 0.95833333 1.0
+ O O83 1 0.95833333 0.37500000 0.79166667 1.0
+ O O84 1 0.62500000 0.37500000 0.62500000 1.0
+ O O85 1 0.37500000 0.12500000 0.87500000 1.0
+ O O86 1 0.04166667 0.12500000 0.70833333 1.0
+ O O87 1 0.45833333 0.87500000 0.79166667 1.0
+ O O88 1 0.12500000 0.87500000 0.62500000 1.0
+ O O89 1 0.37500000 0.62500000 0.87500000 1.0
+ O O90 1 0.04166667 0.62500000 0.70833333 1.0
+ O O91 1 0.45833333 0.37500000 0.79166667 1.0
+ O O92 1 0.12500000 0.37500000 0.62500000 1.0
+ O O93 1 0.54166667 0.12500000 0.70833333 1.0
+ O O94 1 0.54166667 0.62500000 0.70833333 1.0
diff --git a/tests/dope_potcar_tests.ipynb b/tests/dope_potcar_tests.ipynb
index d0f6549c5..2d3eaef64 100644
--- a/tests/dope_potcar_tests.ipynb
+++ b/tests/dope_potcar_tests.ipynb
@@ -66,6 +66,7 @@
],
"source": [
"from pymatgen.core.structure import Structure\n",
+ "\n",
"from doped.generation import DefectsGenerator\n",
"\n",
"relaxed_primitive_CdTe = Structure.from_file(\"../examples/CdTe/relaxed_primitive_POSCAR\")\n",
@@ -100,6 +101,7 @@
],
"source": [
"from doped.vasp import DefectsSet\n",
+ "\n",
"ds = DefectsSet(defect_gen, user_incar_settings={\"Whoops\": \"lol\"})\n",
"# doped should warn me if I put in a whack INCAR tag (or misspell)"
]
@@ -199,7 +201,7 @@
"source": [
"!grep PAW_PBE v_Cd_-2/vasp_gam/POTCAR\n",
"!grep ZVAL v_Cd_-2/vasp_gam/POTCAR\n",
- "print(f\"NELECT should be: {31*12 + 32*6 + 2}\")\n",
+ "print(f\"NELECT should be: {31 * 12 + 32 * 6 + 2}\")\n",
"!grep NELECT v_Cd_-2/vasp_gam/INCAR\n",
"!grep NUP v_Cd_-2/vasp_gam/INCAR\n",
"!grep EDIFF v_Cd_-2/vasp_gam/INCAR"
@@ -217,7 +219,7 @@
},
"outputs": [],
"source": [
- "ds = DefectsSet(defect_gen, user_potcar_settings={\"POTCAR\":{\"Cd\": \"Cd_sv_GW\"}})"
+ "ds = DefectsSet(defect_gen, user_potcar_settings={\"POTCAR\": {\"Cd\": \"Cd_sv_GW\"}})"
]
},
{
@@ -268,7 +270,7 @@
"source": [
"!grep PAW_PBE v_Cd_-2/vasp_gam/POTCAR\n",
"!grep ZVAL v_Cd_-2/vasp_gam/POTCAR\n",
- "print(f\"NELECT should be: {31*20 + 32*6 + 2}\")\n",
+ "print(f\"NELECT should be: {31 * 20 + 32 * 6 + 2}\")\n",
"!grep NELECT v_Cd_-2/vasp_gam/INCAR\n",
"!grep NUP v_Cd_-2/vasp_gam/INCAR\n",
"!grep EDIFF v_Cd_-2/vasp_gam/INCAR"
@@ -325,7 +327,7 @@
"source": [
"!grep PAW_PBE v_Cd_-2/vasp_nkred_std/POTCAR\n",
"!grep ZVAL v_Cd_-2/vasp_nkred_std/POTCAR\n",
- "print(f\"NELECT should be: {31*20 + 32*6 + 2}\")\n",
+ "print(f\"NELECT should be: {31 * 20 + 32 * 6 + 2}\")\n",
"!grep NELECT v_Cd_-2/vasp_nkred_std/INCAR\n",
"!grep NUP v_Cd_-2/vasp_nkred_std/INCAR\n",
"!grep EDIFF v_Cd_-2/vasp_nkred_std/INCAR\n",
@@ -395,7 +397,7 @@
],
"source": [
"!grep PAW_PBE v_Cd_-2/vasp_ncl/POTCAR\n",
- "print(f\"NELECT should be: {31*20 + 32*6 + 2}\")\n",
+ "print(f\"NELECT should be: {31 * 20 + 32 * 6 + 2}\")\n",
"!grep NELECT v_Cd_-2/vasp_ncl/INCAR\n",
"!grep NUP v_Cd_-2/vasp_ncl/INCAR\n",
"!cat v_Cd_-2/vasp_ncl/KPOINTS"
@@ -444,6 +446,7 @@
],
"source": [
"from shakenbreak.input import Distortions\n",
+ "\n",
"Dist = Distortions(defect_gen)"
]
},
diff --git a/tests/test_gpaw.py b/tests/test_gpaw.py
new file mode 100644
index 000000000..83cd399ba
--- /dev/null
+++ b/tests/test_gpaw.py
@@ -0,0 +1,306 @@
+"""
+Tests for the GPAW interface in ``doped.gpaw``.
+"""
+
+import os
+import shutil
+import unittest
+
+import numpy as np
+import pytest
+from pymatgen.core.structure import Structure
+
+from doped.gpaw import GPAWDefectRelaxSet, GPAWDefectsParser
+
+
+class GPAWTest(unittest.TestCase):
+ def setUp(self):
+ self.data_dir = os.path.join(os.path.dirname(__file__), "data")
+ self.output_dir = "gpaw_test_outputs"
+ if not os.path.exists(self.output_dir):
+ os.makedirs(self.output_dir)
+
+ # Create a simple structure for testing input generation
+ self.structure = Structure.from_file(os.path.join(self.data_dir, "Cu_prim_POSCAR"))
+
+ def tearDown(self):
+ if os.path.exists(self.output_dir):
+ shutil.rmtree(self.output_dir)
+
+ def test_gpaw_defect_relax_set(self):
+ # Test with Structure
+ relax_set = GPAWDefectRelaxSet(self.structure, charge_state=1)
+ relax_set.write_input(self.output_dir)
+
+ assert os.path.exists(os.path.join(self.output_dir, "relax.py"))
+ assert os.path.exists(os.path.join(self.output_dir, "structure.cif"))
+
+ with open(os.path.join(self.output_dir, "relax.py")) as f:
+ content = f.read()
+ assert "charge=1" in content
+ assert "mode=PW(ecut=400)" in content # Default
+
+ def test_gpaw_defect_relax_set_custom(self):
+ # Test with custom settings
+ gpaw_settings = {
+ "mode": {"name": "pw", "ecut": 400},
+ "xc": "PBE",
+ "kpts": {"size": (2, 2, 2), "gamma": True},
+ }
+ relax_set = GPAWDefectRelaxSet(
+ self.structure, charge_state=-1, gpaw_settings=gpaw_settings, poscar_comment="Test Comment"
+ )
+ relax_set.write_input(self.output_dir)
+
+ assert relax_set.poscar_comment == "Test Comment"
+
+ with open(os.path.join(self.output_dir, "relax.py")) as f:
+ content = f.read()
+ assert "charge=-1" in content
+ assert "mode=PW(ecut=400)" in content
+ assert "'size': (2, 2, 2)" in content
+ assert "from gpaw import GPAW, PW, LCAO, FD" in content
+
+ def test_gpaw_defect_relax_set_lcao(self):
+ # Test with LCAO mode
+ gpaw_settings = {
+ "mode": {"name": "lcao", "basis": "dzp"},
+ }
+ relax_set = GPAWDefectRelaxSet(self.structure, charge_state=0, gpaw_settings=gpaw_settings)
+ relax_set.write_input(self.output_dir)
+
+ with open(os.path.join(self.output_dir, "relax.py")) as f:
+ content = f.read()
+ assert "mode=LCAO(basis='dzp')" in content
+ assert "from gpaw import GPAW, PW, LCAO, FD" in content
+
+ def test_gpaw_kumagai_correction_mgo(self):
+ """
+ Test that the GPAW parser correctly extracts electrostatic potentials
+ and calculates the eFNV (Kumagai) correction for multiple charge states
+ using real static ``.gpw(.gz)`` files (both ``v_Mg`` and ``Mg_O``
+ defects).
+ """
+ pytest.importorskip("gpaw")
+ from doped.gpaw import GPAWParser, get_gpaw_defect_entry
+
+ # Path to the static test data directories
+ gpaw_mgo_dir = os.path.join(self.data_dir, "gpaw_mgo_test")
+ gpaw_bulk_dir = os.path.join(gpaw_mgo_dir, "bulk")
+
+ assert os.path.exists(gpaw_bulk_dir), "Bulk test directory missing!"
+
+ # Initialize the parser
+ dp_gpaw = GPAWDefectsParser(output_path=gpaw_mgo_dir, bulk_path=gpaw_bulk_dir, dielectric=10.0)
+
+ # Parse all relaxed defects in the folder
+ defect_dict = dp_gpaw.parse_all()
+ assert len(defect_dict) >= 4, "Not all defects were parsed!"
+
+ # Expected Kumagai corrections mapped by DEFECT NAME
+ # (to handle multiple defects with the same charge)
+ expected_corrections = {
+ "v_Mg_Oh_O2.10_+1": 0.303790,
+ "v_Mg_Oh_O2.10_-1": 0.091121,
+ "v_Mg_Oh_O2.10_-2": 0.575566,
+ "Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1": 0.224,
+ "Mg_O_Oh_Mg2.10O2.98Mg3.65b_+2": 0.808,
+ "Mg_O_Oh_Mg2.10O2.98Mg3.65b_+4": 3.052,
+ "v_O_Oh_Mg2.10_+2": 0.918,
+ "O_i_Cs_O1.71_-2": 0.571,
+ "O_Mg_Oh_O2.10_-2": 0.502,
+ }
+
+ for defect_name, entry in defect_dict.items():
+ charge = entry.charge_state
+
+ # Neutral defects have no Kumagai correction
+ if charge == 0:
+ assert "kumagai_charge_correction" not in entry.corrections
+ continue
+
+ if defect_name in expected_corrections:
+ expected_energy = expected_corrections[defect_name]
+ assert "kumagai_charge_correction" in entry.corrections
+
+ calculated_energy = float(entry.corrections["kumagai_charge_correction"])
+
+ np.testing.assert_allclose(
+ calculated_energy,
+ expected_energy,
+ atol=1e-3,
+ err_msg=f"Failed for defect {defect_name} (Charge {charge})!",
+ )
+
+ # --- Explicitly Test the Unrelaxed v_Mg +1 State ---
+ v_mg_unrelaxed_dir = os.path.join(gpaw_mgo_dir, "v_Mg_+1_unrelaxed")
+ assert os.path.exists(v_mg_unrelaxed_dir), "Unrelaxed v_Mg +1 test directory missing!"
+
+ bulk_parser = GPAWParser(os.path.join(gpaw_bulk_dir, "relaxed.gpw.gz"))
+ v_mg_unrelaxed_entry = get_gpaw_defect_entry(
+ defect_path=v_mg_unrelaxed_dir,
+ bulk_path=gpaw_bulk_dir,
+ dielectric=10.0,
+ charge_state=1,
+ bulk_parser=bulk_parser,
+ )
+ v_mg_unrelaxed_entry.get_kumagai_correction()
+
+ assert "kumagai_charge_correction" in v_mg_unrelaxed_entry.corrections
+ calculated_v_mg_unrelaxed = float(v_mg_unrelaxed_entry.corrections["kumagai_charge_correction"])
+
+ np.testing.assert_allclose(
+ calculated_v_mg_unrelaxed,
+ 0.303790,
+ atol=1e-3,
+ err_msg="Failed for unrelaxed v_Mg +1 state!",
+ )
+
+ # --- Explicitly Test the Unrelaxed Mg_O +1 State ---
+ mg_o_unrelaxed_dir = os.path.join(gpaw_mgo_dir, "Mg_O_Oh_Mg2.10O2.98Mg3.65b_+1_unrelaxed")
+ assert os.path.exists(mg_o_unrelaxed_dir), "Unrelaxed Mg_O +1 test directory missing!"
+
+ bulk_parser = GPAWParser(os.path.join(gpaw_bulk_dir, "relaxed.gpw.gz"))
+ mg_o_unrelaxed_entry = get_gpaw_defect_entry(
+ defect_path=mg_o_unrelaxed_dir,
+ bulk_path=gpaw_bulk_dir,
+ dielectric=10.0,
+ charge_state=1,
+ bulk_parser=bulk_parser,
+ )
+ mg_o_unrelaxed_entry.get_kumagai_correction()
+
+ assert "kumagai_charge_correction" in mg_o_unrelaxed_entry.corrections
+ calculated_mg_o_unrelaxed = float(mg_o_unrelaxed_entry.corrections["kumagai_charge_correction"])
+
+ # The value parsed from your terminal output for this specific unrelaxed calculation
+ np.testing.assert_allclose(
+ calculated_mg_o_unrelaxed, 0.155, atol=1e-3, err_msg="Failed for unrelaxed Mg_O +1 state!"
+ )
+
+ def test_gpaw_freysoldt_correction_mgo(self):
+ """
+ Test that the GPAW parser supports the Freysoldt (FNV) correction via
+ manual invocation after parsing, using the MgO test data.
+ """
+ pytest.importorskip("gpaw")
+ from doped.gpaw import GPAWParser, get_gpaw_defect_entry
+
+ gpaw_mgo_dir = os.path.join(self.data_dir, "gpaw_mgo_test")
+ gpaw_bulk_dir = os.path.join(gpaw_mgo_dir, "bulk")
+
+ assert os.path.exists(gpaw_bulk_dir), "MgO bulk test directory missing!"
+
+ dp_gpaw = GPAWDefectsParser(output_path=gpaw_mgo_dir, bulk_path=gpaw_bulk_dir, dielectric=10.0)
+
+ defect_dict = dp_gpaw.parse_all()
+
+ print("\n--- Calculated Freysoldt (FNV) Corrections ---")
+
+ # We only keep v_Mg here because FNV requires perfectly matched grids.
+ # Mg_O triggered an (80,) vs (96,) grid mismatch with the bulk.
+ expected_fnv = {
+ "v_Mg_Oh_O2.10_-1": 0.4145,
+ "v_Mg_Oh_O2.10_+1": -0.0999,
+ "v_Mg_Oh_O2.10_-2": 1.1544,
+ }
+
+ for defect_name, defect_entry in defect_dict.items():
+ if defect_entry.charge_state == 0:
+ continue
+
+ # Skip any defect not explicitly in our expected_fnv dictionary!
+ # This prevents the parser from attempting FNV on the mismatched Mg_O grids.
+ if defect_name not in expected_fnv:
+ continue
+
+ defect_entry.get_freysoldt_correction()
+ calculated_energy = float(defect_entry.corrections["freysoldt_charge_correction"])
+
+ print(f"{defect_name} (Charge {defect_entry.charge_state}): {calculated_energy:.4f} eV")
+
+ np.testing.assert_allclose(
+ calculated_energy,
+ expected_fnv[defect_name],
+ atol=1e-3,
+ err_msg=f"FNV value mismatch for {defect_name}!",
+ )
+
+ # --- Explicitly Test the Unrelaxed v_Mg +1 State ---
+ v_mg_unrelaxed_dir = os.path.join(gpaw_mgo_dir, "v_Mg_+1_unrelaxed")
+ assert os.path.exists(v_mg_unrelaxed_dir), "Unrelaxed v_Mg +1 test directory missing!"
+
+ bulk_parser = GPAWParser(os.path.join(gpaw_bulk_dir, "relaxed.gpw.gz"))
+ v_mg_unrelaxed_entry = get_gpaw_defect_entry(
+ defect_path=v_mg_unrelaxed_dir,
+ bulk_path=gpaw_bulk_dir,
+ dielectric=10.0,
+ charge_state=1,
+ bulk_parser=bulk_parser,
+ )
+
+ v_mg_unrelaxed_entry.get_freysoldt_correction()
+ calculated_unrelaxed = float(v_mg_unrelaxed_entry.corrections["freysoldt_charge_correction"])
+
+ print(f"v_Mg_+1_unrelaxed (Charge 1): {calculated_unrelaxed:.4f} eV")
+
+ np.testing.assert_allclose(
+ calculated_unrelaxed,
+ -0.0999,
+ atol=1e-3,
+ err_msg="FNV value mismatch for unrelaxed defect!",
+ )
+
+ def test_gpaw_graphene_2d_handling(self):
+ """
+ Test that the GPAW parser handles highly anisotropic 2D supercells
+ (Graphene) without crashing during the Kumagai correction / defect
+ region radius calculation.
+
+ Tests multiple defects spanning vacancies, interstitials, and
+ substitutions to ensure robustness.
+ """
+ pytest.importorskip("gpaw")
+
+ # Path to the static test data directories
+ gpaw_graphene_dir = os.path.join(self.data_dir, "gpaw_graphene_test")
+ gpaw_bulk_dir = os.path.join(gpaw_graphene_dir, "bulk")
+
+ assert os.path.exists(gpaw_bulk_dir), "Graphene bulk test directory missing!"
+
+ # Initialize the parser
+ dp_gpaw = GPAWDefectsParser(
+ output_path=gpaw_graphene_dir,
+ bulk_path=gpaw_bulk_dir,
+ dielectric=10.0, # Dummy dielectric
+ )
+
+ # Parse the graphene defects
+ defect_dict = dp_gpaw.parse_all()
+ assert len(defect_dict) >= 5, "Not enough Graphene defects were parsed!"
+
+ # Expected Kumagai corrections mapped by defect name (values from local run)
+ # Note: The +4 charge state correction is ~41 eV due to the q^2 scaling
+ # of the charge correction in a small 2D supercell.
+ expected_corrections = {
+ "v_C_D3h_C1.42_+1": 2.5146,
+ "C_i_C3v_C2.00_+4": 41.0205,
+ "N_i_C3v_C2.00_-3": 4.8420,
+ "v_C_D3h_C1.42_-1": 1.5464,
+ "N_C_D3h_C1.42_-2": 1.5279,
+ }
+
+ for defect_name, expected_energy in expected_corrections.items():
+ assert defect_name in defect_dict, f"{defect_name} missing from parsed defects!"
+ entry = defect_dict[defect_name]
+
+ # Verify the Kumagai correction was calculated (even if physically inaccurate for 2D)
+ assert "kumagai_charge_correction" in entry.corrections
+ calculated_energy = float(entry.corrections["kumagai_charge_correction"])
+
+ np.testing.assert_allclose(
+ calculated_energy,
+ expected_energy,
+ atol=1e-3,
+ err_msg=f"Graphene 2D Kumagai calculation failed for {defect_name}!",
+ )